TagList 6308if diego sanchez lotus A Amount [g(FW)] (keep empty) 0.0605 0.0606 0.0603 0.0611 0.058 0.06 0.0609 na 0.0602 na 0.0618 0.062 na 0.0605 na 0.0589 0.0602 0.0612 0.0606 0.0615 na 0.0605 0.0606 0.0595 0.0614 0.0609 0.0598 0.0613 0.0595 0.0603 0.0608 0.0597 0.0612 0.0589 0.0614 0.0616 0.0604 0.0607 0.0614 0.0615 0.061 0.0611 0.0607 0.0605 0.0613 na 0.0594 na 0.0617 0.0606 0.0612 0.0607 0.0613 0.06 0.0616 user dbtest Amount injected [g(FW)] (keep empty) na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na date 8/12/2026 7:35:25 AM Amount ISTD ISOASCORBATE [mg] (keep empty) na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na Amount ISTD RIBITOL [mg] (keep empty) na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na BOTTLE (keep empty) 25 56 11 31 43 13 47 36 14 4 42 52 37 24 59 27 28 49 5 55 60 18 15 48 8 26 29 30 10 40 41 23 22 53 44 17 32 19 9 46 21 20 7 45 54 3 38 35 57 50 58 6 16 12 39 Chromatogram-Name 6308if_25 6308if_56 6308if_11 6308if_31 6308if_43 6308if_13 6308if_47 6308if_36 6308if_14 6308if_4 6308if_42 6308if_52 6308if_37 6308if_24 6308if_59 6308if_27 6308if_28 6308if_49 6308if_5 6308if_55 6308if_60 6308if_18 6308if_15 6308if_48 6308if_8 6308if_26 6308if_29 6308if_30 6308if_10 6308if_40 6308if_41 6308if_23 6308if_22 6308if_53 6308if_44 6308if_17 6308if_32 6308if_19 6308if_9 6308if_46 6308if_21 6308if_20 6308if_7 6308if_45 6308if_54 6308if_3 6308if_38 6308if_35 6308if_57 6308if_50 6308if_58 6308if_6 6308if_16 6308if_12 6308if_39 Comment Experiment na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na Comment meassurement na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na "Diego Lotus ""A"" , fortsetzung" na na na na na na na Comment meassurement2 na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na CONDITIONS (keep empty) 45 35 43 39 40 9 20 bl 4 16 bl 2 33 7 bl 5 38 bl 6 11 18 34 1 28 bl 7 44 23 27 22 4 25 32 36 19 26 31 24 14 47 37 46 3 29 13 17 10 15 6 21 bl 1 5 bl 3 42 41 49 8 30 2 12 Cultivation (greenhouse, fiel, phytothron.....) greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse na greenhouse na greenhouse greenhouse na greenhouse na greenhouse greenhouse greenhouse greenhouse greenhouse na greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse na greenhouse na greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse Department_GMO_ID na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na Experiment 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 Experimentator (your name) Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Expression_Strength_Ranking na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na GC-Method varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 GMO_ID na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na GMO_Name na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na GMO_Remark na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na Group (working group) AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka Line_Name na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na MS-Method varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 Optic-Method test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test Organ_Name shoot shoot shoot shoot shoot shoot shoot na shoot na shoot shoot na shoot na shoot shoot shoot shoot shoot na shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot na shoot na shoot shoot shoot shoot shoot shoot shoot RAWNAME 6308if_25 6308if_56 6308if_11 6308if_31 6308if_43 6308if_13 6308if_47 6308if_36 6308if_14 6308if_4 6308if_42 6308if_52 6308if_37 6308if_24 6308if_59 6308if_27 6308if_28 6308if_49 6308if_5 6308if_55 6308if_60 6308if_18 6308if_15 6308if_48 6308if_8 6308if_26 6308if_29 6308if_30 6308if_10 6308if_40 6308if_41 6308if_23 6308if_22 6308if_53 6308if_44 6308if_17 6308if_32 6308if_19 6308if_9 6308if_46 6308if_21 6308if_20 6308if_7 6308if_45 6308if_54 6308if_3 6308if_38 6308if_35 6308if_57 6308if_50 6308if_58 6308if_6 6308if_16 6308if_12 6308if_39 RAWNAME (keep empty) 6308if_25 6308if_56 6308if_11 6308if_31 6308if_43 6308if_13 6308if_47 6308if_36 6308if_14 6308if_4 6308if_42 6308if_52 6308if_37 6308if_24 6308if_59 6308if_27 6308if_28 6308if_49 6308if_5 6308if_55 6308if_60 6308if_18 6308if_15 6308if_48 6308if_8 6308if_26 6308if_29 6308if_30 6308if_10 6308if_40 6308if_41 6308if_23 6308if_22 6308if_53 6308if_44 6308if_17 6308if_32 6308if_19 6308if_9 6308if_46 6308if_21 6308if_20 6308if_7 6308if_45 6308if_54 6308if_3 6308if_38 6308if_35 6308if_57 6308if_50 6308if_58 6308if_6 6308if_16 6308if_12 6308if_39 Remark (to treatment, short description) Salt stress Salt stress Salt stress Salt stress Salt stress Salt stress Salt stress na Salt stress na Salt stress Ctrol na Salt stress na Salt stress Salt stress Salt stress Ctrol Salt stress na Salt stress Salt stress Salt stress Salt stress Ctrol Salt stress Salt stress Salt stress Salt stress Salt stress Salt stress Salt stress Salt stress Salt stress Salt stress Salt stress Ctrol Salt stress Salt stress Salt stress Salt stress Salt stress Ctrol Salt stress na Ctrol na Salt stress Salt stress Salt stress Salt stress Salt stress Ctrol Salt stress ReplicaGroupId 6308if_25 6308if_56 6308if_11 6308if_31 6308if_43 6308if_13 6308if_47 6308if_36 6308if_14 6308if_4 6308if_42 6308if_52 6308if_37 6308if_24 6308if_59 6308if_27 6308if_28 6308if_49 6308if_5 6308if_55 6308if_60 6308if_18 6308if_15 6308if_48 6308if_8 6308if_26 6308if_29 6308if_30 6308if_10 6308if_40 6308if_41 6308if_23 6308if_22 6308if_53 6308if_44 6308if_17 6308if_32 6308if_19 6308if_9 6308if_46 6308if_21 6308if_20 6308if_7 6308if_45 6308if_54 6308if_3 6308if_38 6308if_35 6308if_57 6308if_50 6308if_58 6308if_6 6308if_16 6308if_12 6308if_39 SAMPID (polar, lipid, mixed phase) POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI Sample-Method V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos ende 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos ende 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline start V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 SAMPTEXT ai 75 mM NaCl ai 25 or ai75 mM NaCl ?? ai 75 mM NaCl ai 50 mM NaCl ai 50 mM NaCl 50 mM NaCl 100 mM NaCl blank 100 mM NaCl blank ai 25 mM NaCl Ctrol blank ai 50 mM NaCl blank 50 mM NaCl 100 mM NaCl ai 25 mM NaCl Ctrol 150 mM NaCl blank ai 75 mM NaCl 150 mM NaCl 150 mM NaCl 150 mM NaCl Ctrol 150 mM NaCl ai 25 mM NaCl ai 50 mM NaCl 100 mM NaCl 150 mM NaCl ai 25 mM NaCl 150 mM NaCl 50 mM NaCl ai 75 mM NaCl ai 50 mM NaCl ai 75 mM NaCl Ctrol ai 25 mM NaCl 50 mM NaCl 100 mM NaCl 50 mM NaCl 100 mM NaCl Ctrol 100 mM NaCl blank Ctrol blank ai 50 mM NaCl ai 50 mM NaCl ai 75 mM NaCl 50 mM NaCl ai 25 mM NaCl Ctrol 50 mM NaCl SAMPTEXT (short differentiation to other samples) ai 75 mM NaCl ai 25 or ai75 mM NaCl ?? ai 75 mM NaCl ai 50 mM NaCl ai 50 mM NaCl 50 mM NaCl 100 mM NaCl blank 100 mM NaCl blank ai 25 mM NaCl Ctrol blank ai 50 mM NaCl blank 50 mM NaCl 100 mM NaCl ai 25 mM NaCl Ctrol 150 mM NaCl blank ai 75 mM NaCl 150 mM NaCl 150 mM NaCl 150 mM NaCl Ctrol 150 mM NaCl ai 25 mM NaCl ai 50 mM NaCl 100 mM NaCl 150 mM NaCl ai 25 mM NaCl 150 mM NaCl 50 mM NaCl ai 75 mM NaCl ai 50 mM NaCl ai 75 mM NaCl Ctrol ai 25 mM NaCl 50 mM NaCl 100 mM NaCl 50 mM NaCl 100 mM NaCl Ctrol 100 mM NaCl blank Ctrol blank ai 50 mM NaCl ai 50 mM NaCl ai 75 mM NaCl 50 mM NaCl ai 25 mM NaCl Ctrol 50 mM NaCl SORTING (keep empty) na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na Species_Name (ara,potatoe,yeast....) Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu na Lotus japonicus Gifu na Lotus japonicus Gifu Lotus japonicus Gifu na Lotus japonicus Gifu na Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu na Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu na Lotus japonicus Gifu na Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Substrate (hydroponic, soil..) soil soil soil soil soil soil soil na soil na soil soil na soil na soil soil soil soil soil na soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil na soil na soil soil soil soil soil soil soil Tray-No 25 22 11 31 9 13 13 2 14 4 8 18 3 24 25 27 28 15 5 21 26 18 15 14 8 26 29 30 10 6 7 23 22 19 10 17 32 19 9 12 21 20 7 11 20 3 4 1 23 16 24 6 16 12 5 Treatment (light, fertilzer...) BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 na BD+N2 na BD+N2 BD+N2 na BD+N2 na BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 na BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 na BD+N2 na BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 Vial-ID 45 35 43 39 40 9 20 bl 4 16 bl 2 33 7 bl 5 38 bl 6 11 18 34 1 28 bl 7 44 23 27 22 4 25 32 36 19 26 31 24 14 47 37 46 3 29 13 17 10 15 6 21 bl 1 5 bl 3 42 41 49 8 30 2 12 GMD Metabolite Id Metabolite name class MPIMP Metabolite Metabolite isotopomer Metabolite stereoisomer Metabolite formula InChI Metabolite CAS ChEBI KEGG MapMan GMD Analyte Id Analyte name MPIMP Analyte Analyte isotopomer Analyte formula Analyte CAS analyte quality retention standard quantitative standard equally favoured metabolites MST ID Tag_Time_Index Tag_Mass Tag_ID Tag_Fragment_Count Tag_Sample_Count Tag_Lo_Time Tag_Hi_Time Tag_Width Time_Group Cluster Cluster_Score Intensity_Rank Cluster_Size Cluster_Time Tag_Intensity Sample_Value_Count Max_Sample_Value_Count_Groups Avg_Intensity MST retention standard MST quantitative standard 0 953.7600000000 76 0 7 7 953.6100000000 954.1200000000 0.5100000000 1 5307 1.0000000000 1 1 953.7600000000 100.0000000000 7 100 95.4285714285 False False 148 72 63 66 135 76 108 1 956.3200000000 76 1 38 36 954.8000000000 957.1600000000 2.3600000000 1 4809 0.8125000000 3 16 956.3600000000 2976.8230951930 36 100 12351.1111111111 False False 18134 228 3119 19077 4789 15929 18623 15619 148 17023 9160 100 13411 17142 18714 19887 122 11944 15661 20615 15685 15818 18606 18196 6962 2730 17936 16579 17982 14037 10218 67 85 17175 14006 19113 2 958.3800000000 76 2 19 19 957.4900000000 958.9500000000 1.4600000000 3 5811 0.8571428571 3 14 958.3600000000 6116.0252757055 19 100 12082.0526315789 False False 16695 2841 7261 17215 2118 19297 20513 15344 15625 4432 19288 14287 6233 18326 19181 16661 7554 1431 5257 3 965.5300000000 76 3 26 20 963.7900000000 966.8500000000 3.0600000000 7 9837 1.0000000000 1 1 965.5300000000 100.0000000000 20 100 78.8000000000 False False 74 91 100 86 67 75 59 66 68 108 65 70 80 56 88 107 52 89 102 73 4 969.6200000000 76 4 89 54 969.0900000000 971.8200000000 2.7300000000 8 11245 1.0000000000 1 1 969.6200000000 100.0000000000 54 100 164.3703703703 False False 202 168 133 158 163 169 77 123 189 214 203 123 121 151 150 174 125 162 256 65 173 189 205 163 451 166 178 179 145 117 117 183 166 177 99 199 153 128 176 159 215 217 203 173 125 151 112 125 73 124 227 223 164 95 5 974.4600000000 76 5 57 55 973.9000000000 975.7100000000 1.8100000000 9 3923 0.5000000000 4 8 974.4800000000 176.3098613449 55 100 560.0909090909 False False 686 699 321 642 686 330 361 519 706 718 498 632 477 512 590 505 292 674 632 247 676 722 658 696 576 623 583 640 765 591 385 609 723 644 685 422 339 240 739 671 653 683 813 608 634 490 489 404 220 276 561 725 707 504 324 6 978.3400000000 76 6 10 9 978.0000000000 978.7100000000 0.7100000000 9 13904 1.0000000000 1 1 978.3400000000 100.0000000000 9 100 120.1111111111 False False 73 94 81 181 231 90 125 74 132 7 980.7900000000 76 7 75 54 979.1300000000 984.0300000000 4.9000000000 9 3935 1.0000000000 1 2 981.3800000000 151.8338970558 54 100 319.0370370370 False False 326 533 147 324 381 238 153 432 315 399 274 317 389 402 430 199 65 370 201 177 500 443 391 492 377 248 432 360 393 385 293 316 324 363 342 339 356 273 308 356 291 427 203 467 68 212 334 80 231 521 345 310 203 173 8 988.4600000000 76 8 67 54 987.7900000000 989.5100000000 1.7200000000 11 6126 1.0000000000 1 1 988.4600000000 100.0000000000 54 100 167.0925925925 False False 235 219 112 271 135 135 87 111 179 144 130 245 107 127 217 206 136 234 148 67 298 181 129 197 109 267 258 247 161 98 123 185 243 223 137 114 259 118 144 173 206 197 110 157 244 128 112 63 105 251 178 152 113 98 9 995.6700000000 76 9 69 55 994.9300000000 997.1200000000 2.1900000000 16 6233 1.0000000000 1 1 995.6700000000 100.0000000000 55 100 233.1636363636 False False 288 236 181 198 282 251 114 214 267 261 189 126 208 315 236 247 171 237 234 73 217 301 288 215 219 256 342 260 315 210 187 282 293 262 266 287 207 170 285 222 303 339 279 213 236 212 230 153 105 96 241 313 256 265 171 10 999.7100000000 76 10 31 24 998.9600000000 1000.6900000000 1.7300000000 17 7746 1.0000000000 1 1 999.7100000000 100.0000000000 24 100 76.1666666666 False False 60 103 92 103 61 91 60 119 56 75 58 57 65 71 74 75 64 90 81 88 92 67 56 70 11 1015.7400000000 76 11 128 55 1013.4600000000 1019.2200000000 5.7600000000 24 9206 1.0000000000 1 1 1015.7400000000 100.0000000000 55 100 304.4545454545 False False 227 290 497 170 142 334 216 427 278 307 1053 325 334 394 654 299 299 183 116 513 280 344 307 193 346 183 123 198 93 56 559 202 200 264 190 295 630 73 335 173 129 168 172 241 234 338 290 685 495 661 245 219 204 144 418 12 1020.3800000000 76 12 10 8 1019.5600000000 1020.7200000000 1.1600000000 25 10605 1.0000000000 1 1 1020.3800000000 100.0000000000 8 100 98.1250000000 False False 67 144 151 72 106 91 101 53 13 1024.1000000000 76 13 7 7 1023.9200000000 1024.3700000000 0.4500000000 27 11965 1.0000000000 1 1 1024.1000000000 100.0000000000 7 100 81.2857142857 False False 72 98 62 62 133 81 61 14 1026.9400000000 76 14 34 23 1025.8200000000 1027.4700000000 1.6500000000 27 13292 1.0000000000 1 1 1026.9400000000 100.0000000000 23 100 102.0869565217 False False 73 135 88 142 136 105 68 120 106 124 80 111 87 96 84 124 84 109 112 108 85 85 86 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 15 1031.4900000000 76 15 55 55 1031.0200000000 1032.3900000000 1.3700000000 29 3799 0.8846153846 12 26 1031.5000000000 518.3083619170 55 100 1451.2000000000 False False 1584 2218 662 1904 1938 1129 844 376 1543 623 796 2327 381 1992 352 1918 934 2116 2376 738 756 1758 1739 1834 917 2231 2202 2232 1666 1849 1161 2063 1859 1905 1882 1422 856 1058 1173 2115 1849 2122 1508 1752 1937 490 1494 289 689 776 816 1797 2170 1541 1157 16 1045.4800000000 76 16 81 52 1044.4200000000 1046.9400000000 2.5200000000 33 5142 1.0000000000 1 1 1045.4800000000 100.0000000000 52 100 261.9807692307 False False 241 69 456 217 189 154 118 260 68 275 239 291 210 368 175 275 405 102 202 252 250 268 192 539 323 580 201 168 257 525 272 256 241 299 135 217 376 334 378 421 156 311 326 106 313 103 112 139 211 382 407 259 17 1055.1100000000 76 17 9 9 1054.5800000000 1055.2200000000 0.6400000000 38 8304 1.0000000000 1 1 1055.1100000000 100.0000000000 9 100 69.1111111111 False False 84 59 56 67 56 58 64 90 88 18 1057.1500000000 76 18 21 17 1056.2800000000 1057.6000000000 1.3200000000 38 9747 1.0000000000 1 1 1057.1500000000 100.0000000000 17 100 95.1176470588 False False 140 52 108 123 77 120 69 78 80 75 88 64 82 213 74 77 97 19 1058.3400000000 76 19 32 26 1057.9200000000 1059.2600000000 1.3400000000 38 11131 1.0000000000 1 1 1058.3400000000 100.0000000000 26 100 89.2692307692 False False 98 128 91 82 64 62 108 61 93 63 97 90 110 93 97 71 75 95 78 92 127 83 76 103 60 124 20 1064.5800000000 76 20 18 15 1063.7500000000 1065.4900000000 1.7400000000 40 12514 1.0000000000 1 1 1064.5800000000 100.0000000000 15 100 76.1333333333 False False 70 65 68 75 79 111 64 90 92 63 75 61 85 74 70 21 1068.9400000000 76 21 11 7 1068.1100000000 1069.7900000000 1.6800000000 41 13808 1.0000000000 1 1 1068.9400000000 100.0000000000 7 100 87.1428571428 False False 60 70 174 114 59 63 70 22 1078.7000000000 76 22 97 51 1077.4900000000 1080.4200000000 2.9300000000 46 4519 0.6666666666 2 3 1078.4800000000 100.0000000000 51 100 180.9215686274 False False 235 261 252 211 235 199 305 130 215 180 222 152 134 161 94 93 177 210 176 189 166 206 71 194 165 163 206 144 118 185 250 170 230 153 212 152 181 128 188 90 210 220 155 132 118 188 234 237 211 171 148 23 1084.8500000000 76 23 53 53 1084.2800000000 1086.1300000000 1.8500000000 48 3142 0.9545454545 5 22 1084.8000000000 1200.2391283464 53 100 6130.3584905660 False False 6376 4027 11494 5068 4458 11019 8076 2883 5261 3650 8067 3770 2996 9835 7085 11345 3740 3883 6900 7088 6396 4556 4387 7161 4980 4615 5543 5565 3754 8187 5030 5136 4108 4846 10930 11175 11703 4890 4552 5077 5365 5100 3524 4423 9170 5897 6874 7254 4843 5277 6213 3655 7702 24 1088.5400000000 76 24 47 47 1087.9500000000 1089.7500000000 1.8000000000 48 4679 0.9333333333 4 15 1088.5000000000 908.1333012923 47 100 2194.0638297872 False False 2027 3316 3328 116 3272 3234 658 2965 2601 934 1576 310 3401 3544 204 1136 2660 3063 3328 1513 2796 3163 2316 3031 3186 481 2616 2628 3573 3319 337 220 2710 3323 2283 2772 2668 3759 2662 1288 1164 230 2488 2211 1358 3127 226 25 1095.1100000000 76 25 61 43 1093.9800000000 1096.4500000000 2.4700000000 52 7601 1.0000000000 1 1 1095.1100000000 100.0000000000 43 100 120.4418604651 False False 78 157 68 128 62 147 148 173 97 137 158 130 144 65 149 88 79 162 98 129 110 102 66 179 128 109 105 93 97 117 109 106 150 128 184 117 130 120 141 137 83 136 135 26 1104.2200000000 76 26 25 21 1103.4900000000 1104.7600000000 1.2700000000 56 4499 3.0000000000 1 1 1104.2200000000 100.0000000000 21 100 182.6190476190 False False 95 427 88 153 150 69 301 487 64 340 179 74 142 146 81 228 79 308 135 205 84 27 1112.0400000000 76 27 11 11 1111.8000000000 1112.1800000000 0.3800000000 59 8801 0.6666666666 6 6 1112.4600000000 100.0000000000 11 100 185.1818181818 False False 81 519 307 62 153 135 106 78 147 81 368 28 1112.9700000000 76 28 8 8 1112.8100000000 1113.3800000000 0.5700000000 60 11829 1.0000000000 1 1 1112.9700000000 100.0000000000 8 100 245.1250000000 False False 79 474 208 70 248 247 499 136 29 1115.2400000000 76 29 7 7 1114.8000000000 1115.6100000000 0.8100000000 62 13154 1.0000000000 1 1 1115.2400000000 100.0000000000 7 100 361.4285714285 False False 185 70 553 506 232 363 621 30 1118.1900000000 76 30 17 12 1117.6100000000 1118.6000000000 0.9900000000 63 14476 1.0000000000 1 1 1118.1900000000 100.0000000000 12 100 108.9166666666 False False 97 67 62 374 61 72 64 75 198 90 65 82 31 1131.4400000000 76 31 54 54 1130.2400000000 1132.5700000000 2.3300000000 70 5482 1.0000000000 1 2 1131.5300000000 163.5639307854 54 100 2125.2962962963 False False 986 3541 1292 1206 4118 2729 1725 592 1602 7656 2291 1314 3295 1781 2565 4915 1785 845 4136 1303 815 571 1043 583 1529 801 1993 1208 963 4587 1432 938 1823 1634 3203 4716 1413 2421 1295 895 1509 1175 1608 1009 3150 2283 2117 3285 5225 1494 1569 1861 1075 3866 32 1140.5100000000 76 32 69 53 1139.5500000000 1141.7600000000 2.2100000000 71 6961 1.0000000000 1 1 1140.5100000000 100.0000000000 53 100 191.0377358490 False False 188 125 245 198 223 157 54 201 101 128 240 70 252 97 245 221 198 257 185 160 177 223 239 123 257 254 278 202 176 168 247 151 228 201 168 213 186 137 220 246 235 194 182 245 80 141 192 224 149 188 283 195 178 33 1146.3400000000 76 33 93 48 1145.1900000000 1147.9600000000 2.7700000000 72 8295 1.0000000000 1 1 1146.3400000000 100.0000000000 48 100 112.0000000000 False False 141 117 133 72 125 93 143 95 261 119 82 75 116 133 76 190 114 128 69 62 109 135 102 115 93 79 70 119 76 67 136 78 157 142 73 100 100 75 94 73 279 75 132 92 83 149 144 85 34 1152.3000000000 76 34 64 42 1151.2400000000 1153.3100000000 2.0700000000 74 10868 1.0000000000 1 1 1152.3000000000 100.0000000000 42 100 121.8333333333 False False 225 99 105 63 71 91 71 83 73 84 55 88 56 1044 102 111 100 106 112 117 88 93 69 116 119 81 118 99 225 98 98 107 80 87 78 121 66 191 67 93 82 85 35 1157.7900000000 76 35 53 49 1157.1100000000 1159.0200000000 1.9100000000 77 12065 1.0000000000 1 1 1157.7900000000 100.0000000000 49 100 219.0816326530 False False 178 325 168 212 242 220 183 166 144 226 247 220 281 235 269 252 99 230 214 223 256 277 268 279 185 194 221 238 149 234 224 201 211 210 240 271 218 271 194 200 264 192 242 212 110 212 278 146 204 36 1167.2200000000 76 36 23 21 1166.0600000000 1168.4100000000 2.3500000000 80 13246 1.0000000000 1 1 1167.2200000000 100.0000000000 21 100 71.5714285714 False False 72 82 60 67 56 69 69 73 61 71 83 62 62 61 87 86 67 64 62 93 96 37 1178.5300000000 76 37 40 40 1177.9800000000 1179.1600000000 1.1800000000 86 3787 11.0000000000 1 1 1178.5300000000 100.0000000000 40 100 13846.0500000000 False False 23273 15474 12316 12522 5939 10276 20893 3639 12650 7535 8024 5039 17253 26268 28260 20764 28616 27122 3818 16811 13737 19222 4529 26456 4705 15000 9939 17605 3374 7398 19395 8241 21134 20769 7574 6998 21241 10791 3861 5381 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 38 1196.6500000000 76 38 54 50 1194.6200000000 1197.4000000000 2.7800000000 91 3758 0.6923076923 6 26 1196.7900000000 1474.4982637663 50 100 3110.7600000000 False False 132 90 177 1940 1545 3485 1619 1494 4251 8037 986 93 2071 1830 6196 16734 2103 90 92 2249 1310 2079 6752 1576 4462 1677 1703 2035 5495 2323 3543 2040 135 7098 11439 4468 1450 3200 1328 8319 1537 67 4263 1063 1517 96 2821 5642 8463 2423 39 1200.1600000000 76 39 20 15 1199.4800000000 1201.0200000000 1.5400000000 93 6364 1.0000000000 1 1 1200.1600000000 100.0000000000 15 100 83.5333333333 False False 94 89 78 100 94 72 93 110 90 63 67 55 98 88 62 40 1207.0000000000 76 40 13 8 1206.4500000000 1207.4900000000 1.0400000000 95 7696 1.0000000000 1 1 1207.0000000000 100.0000000000 8 100 94.7500000000 False False 181 76 87 116 97 76 57 68 41 1223.4900000000 76 41 22 14 1222.8300000000 1224.2800000000 1.4500000000 103 8982 1.0000000000 1 1 1223.4900000000 100.0000000000 14 100 88.2142857142 False False 79 106 121 129 83 56 54 92 85 76 52 121 82 99 42 1227.2800000000 76 42 13 10 1226.5100000000 1227.7000000000 1.1900000000 104 11526 1.0000000000 1 1 1227.2800000000 100.0000000000 10 100 92.6000000000 False False 162 96 110 73 85 59 74 117 93 57 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 43 1236.1000000000 76 43 54 54 1235.4800000000 1236.6400000000 1.1600000000 108 1612 1.0000000000 16 26 1236.1000000000 794.7706445771 54 100 4088.5185185185 False False 4598 3835 4387 3936 4297 3347 3215 4612 4783 3588 4130 3138 4422 3563 4477 4105 3834 4996 3532 3922 4775 4422 3939 4430 4430 4545 4542 4204 3573 3614 4628 4663 4146 3912 4446 4452 3819 4245 3721 4680 4417 4671 3842 3934 4186 3495 3273 3323 3624 4110 4189 4364 4234 3215 44 1241.3800000000 76 44 10 8 1240.8700000000 1242.0300000000 1.1600000000 110 13877 1.0000000000 1 1 1241.3800000000 100.0000000000 8 100 70.8750000000 False False 70 93 75 87 53 57 66 66 45 1248.7800000000 76 45 47 47 1248.3000000000 1249.1700000000 0.8700000000 113 6779 0.7500000000 4 4 1248.8600000000 100.0000000000 47 100 397.0000000000 False False 164 531 514 435 353 321 269 470 505 405 442 344 457 281 440 201 193 318 164 577 331 726 380 447 412 545 235 632 265 405 304 237 208 601 400 530 223 534 548 592 561 406 246 314 368 351 474 46 1253.1000000000 76 46 60 55 1252.4900000000 1254.3400000000 1.8500000000 114 4352 0.9122807017 13 57 1253.0500000000 4758.2237935056 55 100 10078.9636363636 False False 10433 20331 6894 14846 11759 10213 10816 81 16420 68 8155 4646 85 13802 86 13684 9789 10445 7760 11418 221 12248 17616 13687 16140 5586 16750 10451 12739 14813 13150 12454 18348 11447 7790 14215 9748 3708 14414 12146 16154 12976 13673 4716 17463 106 3853 137 8850 9116 7957 13743 12264 6158 7775 47 1259.6000000000 76 47 56 55 1259.0500000000 1260.0100000000 0.9600000000 118 7112 0.8000000000 3 5 1259.6000000000 188.6674813223 55 100 703.5090909090 False False 710 746 932 668 626 701 830 644 723 669 810 720 620 669 554 713 733 622 691 652 658 670 706 622 1284 667 580 796 787 712 683 596 745 684 655 708 968 717 615 634 682 700 849 618 665 566 634 566 734 816 666 701 639 618 719 48 1262.5700000000 76 48 21 20 1262.3900000000 1263.0800000000 0.6900000000 118 8421 1.0000000000 1 1 1262.5700000000 100.0000000000 20 100 236.3000000000 False False 60 155 61 461 128 880 107 399 66 87 155 88 199 162 204 93 507 192 105 617 49 1272.5800000000 76 49 63 55 1271.9500000000 1273.7700000000 1.8200000000 121 9713 1.0000000000 1 1 1272.5800000000 100.0000000000 55 100 377.2000000000 False False 266 458 526 473 401 389 410 141 609 188 260 148 146 514 86 269 348 273 246 579 122 697 1036 630 747 213 636 296 342 579 620 286 634 401 316 559 420 98 650 404 401 272 609 70 427 114 206 166 281 275 268 433 322 214 272 50 1285.9100000000 76 50 11 9 1285.5000000000 1286.4400000000 0.9400000000 127 12210 1.0000000000 1 1 1285.9100000000 100.0000000000 9 100 83.4444444444 False False 136 82 57 76 67 67 60 93 113 51 1289.9200000000 76 51 52 50 1289.5400000000 1290.2600000000 0.7200000000 128 3946 0.8571428571 9 28 1289.9600000000 622.9603204611 50 100 1395.6400000000 False False 1414 1104 1826 1543 1344 1190 61 1598 1287 1167 1478 1853 1023 1540 1491 1234 1824 1969 1798 1788 1376 2133 1611 1601 1719 1534 1523 1923 1843 1086 1490 1254 834 1439 1716 1773 1712 1382 1256 2106 70 1049 70 1095 1048 1051 1516 1593 1233 1214 52 1296.1400000000 76 52 62 48 1294.6000000000 1296.8400000000 2.2400000000 130 2029 3.0000000000 1 1 1296.1400000000 100.0000000000 48 100 1752.8541666666 False False 1253 1384 8920 539 619 2079 5072 942 707 74 1100 424 9738 260 106 9109 1655 1964 926 3557 101 1401 214 888 542 3930 249 1159 194 721 1770 3349 361 225 322 1017 402 1453 96 867 95 5613 5389 1431 617 234 76 993 53 1301.3800000000 76 53 74 49 1299.5300000000 1302.6100000000 3.0800000000 132 4597 2.0000000000 1 1 1301.3800000000 100.0000000000 49 100 182.2653061224 False False 101 273 95 98 117 74 239 115 89 279 99 70 93 99 291 254 66 152 122 253 255 339 92 150 140 128 174 139 164 95 148 154 143 267 139 106 109 84 306 258 102 314 153 222 1115 81 129 233 213 37e8fffb-70da-4399-b724-476bd8715ef0 Succinic acid Acid (Dicarboxylic) M000074 101 C4H6O4 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) 110-15-6 ChEBI:15741 C00042 succinate 1f4c55c2-6f41-4b79-b994-aacdf9d87c19 Succinic acid (2TMS) A134001 101 C10H22O4Si2 40309-57-7 True False False 1 54 1309.1900000000 76 54 55 53 1308.8500000000 1309.8600000000 1.0100000000 136 1808 0.7500000000 5 24 1309.2200000000 595.6244010456 53 100 1587.3584905660 False False 1429 2450 1665 1391 1385 1673 1346 73 1315 1720 3794 69 1186 63 1608 1086 1647 3022 1254 62 2144 1656 1136 1390 4333 1330 2038 1822 1051 1141 1966 1594 1438 1089 1261 949 2991 1781 1641 1140 1504 953 3925 1412 2551 83 1087 1373 1595 1411 1426 2990 1691 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 55 1319.2000000000 76 55 49 49 1318.8500000000 1319.6200000000 0.7700000000 140 3075 0.9473684210 29 57 1319.2300000000 868.5165393891 49 100 1628.6530612244 False False 434 894 435 1810 1327 1399 2275 1457 1684 1647 1608 1553 2097 1354 2053 2012 614 1835 1832 2024 2361 1714 1703 2265 1835 1540 1567 2589 1657 1054 1742 425 2521 919 2255 2025 2039 1498 2430 1732 2000 64 2012 1576 801 1364 1979 2111 1682 56 1337.1400000000 76 56 74 49 1336.1200000000 1337.9700000000 1.8500000000 147 9105 1.0000000000 1 1 1337.1400000000 100.0000000000 49 100 101.5510204081 False False 84 120 124 150 89 122 90 54 118 102 98 84 100 101 102 101 98 77 86 80 64 113 147 95 143 126 58 98 84 93 87 63 106 51 112 108 108 111 101 98 131 91 124 60 109 86 108 214 107 57 1345.1600000000 76 57 54 51 1344.4000000000 1345.5900000000 1.1900000000 153 3520 2.0000000000 1 1 1345.1600000000 100.0000000000 51 100 685.2745098039 False False 263 458 363 842 744 826 639 656 829 1083 56 750 63 717 765 908 866 640 94 279 411 523 551 1264 535 1120 641 785 786 933 508 749 356 911 364 1287 744 839 770 859 504 1071 796 1157 500 632 365 626 836 917 768 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 58 1350.0500000000 76 58 49 48 1349.7600000000 1350.3000000000 0.5400000000 154 4216 0.8627450980 26 51 1350.0200000000 624.2199307965 48 100 1551.3541666666 False False 692 1361 2434 724 927 2405 3536 1082 1144 212 2616 1292 6440 600 266 6203 751 1125 1392 2862 253 934 654 1596 1095 2431 667 1058 604 1073 2443 1226 1751 1078 685 1087 842 2329 178 879 319 4439 4433 906 1179 917 223 1122 59 1354.4700000000 76 59 15 14 1354.1500000000 1354.7100000000 0.5600000000 155 13971 1.0000000000 1 1 1354.4700000000 100.0000000000 14 100 93.1428571428 False False 97 142 85 84 68 166 78 96 66 64 81 105 114 58 60 1364.7000000000 76 60 62 44 1364.0100000000 1365.4900000000 1.4800000000 159 15128 1.0000000000 1 1 1364.7000000000 100.0000000000 44 100 114.9545454545 False False 153 111 121 81 58 77 82 137 126 111 98 168 99 119 209 97 106 103 113 58 149 82 123 104 147 92 129 72 121 104 115 159 87 114 176 155 125 163 157 77 72 107 78 123 61 1368.3000000000 76 61 49 42 1367.8100000000 1369.0400000000 1.2300000000 161 5887 1.0000000000 1 1 1368.3000000000 100.0000000000 42 100 201.9047619047 False False 197 400 399 131 178 204 269 106 153 290 140 434 120 473 132 102 189 211 139 327 194 195 123 81 98 198 216 227 258 118 60 127 109 204 109 97 461 364 287 83 123 154 62 1374.4300000000 76 62 79 48 1373.1800000000 1375.3900000000 2.2100000000 163 7276 1.0000000000 1 1 1374.4300000000 100.0000000000 48 100 253.6250000000 False False 166 185 443 149 199 276 415 195 271 118 315 253 807 176 184 882 138 246 145 226 252 137 164 195 123 279 256 222 182 128 276 238 338 154 142 171 157 262 337 193 175 658 513 183 154 154 126 216 f172da52-dc56-437b-a5e1-871d6803822c NA A141006 101 True False False 1 63 1390.2200000000 76 63 48 48 1389.9800000000 1390.5100000000 0.5300000000 171 4958 0.9655172413 9 29 1390.2400000000 396.1749229179 48 100 1429.6041666666 False False 953 2019 1440 989 1203 1033 1095 972 1862 2446 1064 1111 909 1667 2629 1157 1528 1377 1022 2393 2494 2301 1820 906 1164 1285 1778 994 1401 1059 981 831 1748 1740 1409 960 1306 1034 2351 1746 1575 1074 1038 903 1328 1406 1972 1148 64 1400.6800000000 76 64 25 18 1399.9600000000 1401.3600000000 1.4000000000 178 4571 0.1538461538 10 13 1400.7600000000 137.8017913543 18 100 83.7777777777 False False 65 118 93 62 88 69 65 156 118 81 65 60 76 90 70 79 68 85 6d51580a-d60a-41ea-97d9-9466692782c4 D140626 A140018 101 True False False 1 65 1405.7800000000 76 65 48 48 1405.3700000000 1406.1000000000 0.7300000000 180 4928 0.8928571428 16 28 1405.7800000000 306.9886243099 48 100 645.2291666666 False False 435 777 453 545 658 666 855 795 443 376 870 769 783 423 300 1046 704 1034 964 714 495 1324 559 709 672 786 499 1036 660 705 475 495 328 306 535 763 602 743 404 994 412 587 837 276 686 501 329 643 011c13a9-2e87-47ba-8bfc-b4b403574ae9 D141181 A141013 101 True False False 1 66 1411.0800000000 76 66 48 48 1410.7800000000 1411.3700000000 0.5900000000 182 2886 0.9259259259 9 27 1411.1000000000 754.6676220708 48 100 2063.9791666666 False False 1216 2126 2569 1335 1711 2181 2031 1503 2450 2718 2178 2156 1764 2289 2767 2464 1760 2027 1416 3962 2973 3227 2489 1480 1505 2321 2757 1682 1747 1483 1936 1559 2497 2437 1663 1636 2017 1703 2240 2169 1875 1885 1869 960 2041 2314 1826 2157 67 1421.0200000000 76 67 48 48 1420.7200000000 1421.3900000000 0.6700000000 188 3448 0.9090909090 6 11 1421.0400000000 250.2495250661 48 100 1874.5625000000 False False 511 926 646 2349 1653 1740 678 1500 2454 4947 1177 1729 1045 2402 4737 788 757 647 1136 873 6125 1803 2992 1075 1370 963 2613 552 2454 480 2185 343 2427 1737 2723 1398 2199 789 4444 1899 3196 1143 726 530 1671 2453 5516 1478 68 1428.5300000000 76 68 61 46 1427.3500000000 1429.1200000000 1.7700000000 192 5054 1.0000000000 1 1 1428.5300000000 100.0000000000 46 100 85.2391304347 False False 91 70 91 93 84 128 68 73 100 85 101 66 114 59 68 77 118 100 84 62 81 90 92 63 83 84 102 70 94 83 105 84 56 74 108 82 109 84 59 81 77 98 85 83 98 64 69 1442.4900000000 76 69 7 7 1442.1500000000 1442.7500000000 0.6000000000 196 6711 1.0000000000 1 1 1442.4900000000 100.0000000000 7 100 63.8571428571 False False 59 64 63 59 58 58 86 70 1447.2100000000 76 70 57 40 1446.5300000000 1447.9000000000 1.3700000000 198 7990 1.0000000000 1 1 1447.2100000000 100.0000000000 40 100 89.3000000000 False False 94 91 79 94 87 58 95 124 77 103 71 93 115 80 57 90 100 114 110 82 60 80 95 87 61 88 139 94 82 69 96 97 78 95 106 89 95 66 100 81 71 1455.1800000000 76 71 68 52 1454.0700000000 1455.8300000000 1.7600000000 202 9289 1.0000000000 1 1 1455.1800000000 100.0000000000 52 100 136.0000000000 False False 106 175 158 146 145 198 144 118 140 126 106 71 151 105 181 164 124 100 162 162 105 104 109 188 70 130 156 145 120 164 143 144 105 172 163 185 148 149 134 143 167 51 128 152 78 151 133 164 139 153 133 64 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 72 1462.9200000000 76 72 48 48 1462.6400000000 1463.2600000000 0.6200000000 206 1008 0.8933333333 18 75 1462.9400000000 5296.0473957383 48 100 14517.2083333333 False False 9211 18173 15763 13341 17251 15373 15417 17951 11900 18102 17774 13092 14714 13180 14289 22879 12513 16033 18528 21936 15397 24099 14661 12466 12346 19100 14462 11726 12013 11816 12657 7080 12339 11349 11443 14450 12428 13731 14349 19912 10658 14561 15818 8497 18052 11707 10996 11293 73 1470.8400000000 76 73 56 35 1470.0800000000 1471.5900000000 1.5100000000 210 6449 1.0000000000 1 2 1470.4400000000 171.7210407036 35 100 96.8571428571 False False 141 116 75 62 103 83 101 115 86 91 68 104 142 144 80 93 93 103 97 84 88 112 88 100 62 69 71 104 94 110 98 87 78 133 115 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 74 1475.7400000000 76 74 51 50 1475.4500000000 1476.3900000000 0.9400000000 211 619 0.8965517241 24 87 1475.7400000000 1532.9889199261 50 100 6801.8400000000 False False 2374 5028 3944 5821 6677 6267 3720 3599 7124 18171 5132 103 4270 4577 9425 19984 6034 64 3160 4728 3540 5043 19684 4424 10587 6582 4423 4462 9052 4177 5794 2089 5938 1634 17647 9105 7144 4113 5779 2994 17665 4823 13629 4907 6131 3381 4952 7777 16621 5793 75 1489.8900000000 76 75 106 48 1488.2700000000 1490.9600000000 2.6900000000 217 15311 1.0000000000 1 1 1489.8900000000 100.0000000000 48 100 153.6875000000 False False 140 212 193 154 173 138 152 158 100 134 147 126 176 182 148 159 137 175 136 214 165 125 135 165 144 222 170 195 113 89 198 112 182 165 177 150 160 154 116 156 81 159 164 131 161 164 130 140 76 1500.1800000000 76 76 71 43 1498.0600000000 1501.1600000000 3.1000000000 221 6012 1.0000000000 1 1 1500.1800000000 100.0000000000 43 100 146.8837209302 False False 88 130 249 137 96 165 126 69 100 195 92 99 260 411 511 116 76 79 103 110 71 116 106 73 91 102 83 113 118 206 87 62 83 106 80 100 233 533 359 103 124 101 54 77 1507.9800000000 76 77 53 46 1507.2400000000 1508.4000000000 1.1600000000 226 3606 1.8000000000 2 5 1508.0400000000 791.8102867433 46 100 421.6521739130 False False 522 480 266 550 648 302 73 375 131 486 304 868 272 184 1235 226 250 245 82 572 246 382 397 431 102 166 96 568 139 2251 439 199 486 437 265 220 266 59 525 1146 905 94 243 734 164 365 78 1515.0400000000 76 78 57 35 1513.8300000000 1516.3800000000 2.5500000000 229 8628 1.0000000000 1 1 1515.0400000000 100.0000000000 35 100 115.5428571428 False False 69 82 117 145 75 84 119 163 136 266 62 118 73 182 88 101 76 125 80 164 101 55 150 75 152 100 55 235 126 87 95 73 109 231 75 79 1521.9200000000 76 79 62 52 1521.0600000000 1522.4600000000 1.4000000000 232 9894 1.0000000000 1 1 1521.9200000000 100.0000000000 52 100 431.8653846153 False False 142 204 399 623 444 462 447 66 406 93 512 607 84 437 138 390 379 619 1033 507 180 269 108 801 297 695 185 432 391 603 475 91 565 287 879 567 611 391 571 352 678 404 290 653 113 577 587 227 445 578 773 390 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate 0929c255-892a-4196-b906-54a5d809fa72 Glutamic acid (2TMS) A154002 101 C11H25NO4Si2 True False False 1 80 1527.5800000000 76 80 48 48 1527.1000000000 1528.0600000000 0.9600000000 234 4162 0.6896551724 5 29 1527.6400000000 2143.6026720514 48 100 8126.0000000000 False False 4742 8163 2654 11635 10201 6610 3919 6501 10038 14491 6793 7354 1930 12886 17122 2763 4321 6183 6719 4705 13061 8898 11933 8570 8276 4745 11455 6177 12440 4376 8714 3079 4508 11650 14159 6744 11291 5334 16153 10082 7360 4099 3276 4428 7420 9571 15805 6714 81 1537.4400000000 76 81 48 34 1536.5400000000 1538.1700000000 1.6300000000 240 12305 1.0000000000 1 1 1537.4400000000 100.0000000000 34 100 121.0000000000 False False 203 452 108 88 80 90 87 64 75 95 110 144 187 123 98 83 84 141 118 104 115 77 133 183 96 98 81 99 120 89 126 204 79 80 82 1543.1500000000 76 82 50 49 1542.8100000000 1543.4500000000 0.6400000000 244 4997 15.0000000000 1 2 1543.2000000000 122.7471649447 49 100 329.0612244897 False False 355 490 371 310 361 319 266 364 76 320 411 285 325 262 346 416 345 546 321 278 311 523 301 290 322 254 275 424 310 244 252 164 229 441 301 264 249 234 272 797 378 369 252 255 358 261 276 412 339 83 1552.6300000000 76 83 49 48 1552.2300000000 1552.9600000000 0.7300000000 248 3971 11.0000000000 1 1 1552.6300000000 100.0000000000 48 100 385.0833333333 False False 475 806 469 341 474 304 496 382 323 282 401 379 400 338 202 455 776 448 467 498 314 468 306 481 377 464 339 458 306 417 322 440 152 186 322 353 295 306 274 534 222 454 445 340 409 295 218 271 84 1557.9800000000 76 84 67 43 1557.1700000000 1558.8700000000 1.7000000000 250 5907 0.2857142857 4 7 1557.8900000000 198.0376603883 43 100 109.8604651162 False False 83 200 61 98 77 67 55 92 99 134 83 88 143 176 178 65 109 134 97 163 113 112 79 93 100 105 89 110 70 156 156 94 124 91 194 106 100 62 73 96 122 190 87 85 1570.2800000000 76 85 48 48 1569.9300000000 1570.7800000000 0.8500000000 256 62 3.0000000000 1 1 1570.2800000000 100.0000000000 48 100 1145.8750000000 False False 512 1200 851 964 569 975 1139 1496 848 841 859 989 1753 1034 960 2320 690 2570 2126 1458 954 2258 654 962 1161 1793 1003 2814 1259 1063 1070 778 988 787 948 1305 825 1092 691 1431 616 1028 1381 659 875 883 1002 568 86 1583.4700000000 76 86 41 38 1582.6900000000 1583.8900000000 1.2000000000 262 2556 0.6764705882 16 34 1583.4800000000 771.8036647953 38 100 1244.7631578947 False False 1485 3113 127 1466 2267 52 2061 114 64 493 409 776 85 1893 2674 3492 2261 1924 237 2108 2776 254 463 1773 542 2212 102 227 449 727 1417 739 2790 1560 61 2686 1158 264 87 1594.2100000000 76 87 42 35 1593.6100000000 1594.6200000000 1.0100000000 269 10553 1.0000000000 1 2 1594.2600000000 101.5409087809 35 100 99.0000000000 False False 90 114 79 85 76 99 200 81 110 152 75 82 63 144 146 76 73 56 132 79 61 75 91 109 98 91 56 107 112 109 101 75 107 136 125 88 1599.4000000000 76 88 48 48 1599.0900000000 1599.6800000000 0.5900000000 272 3903 0.8750000000 6 16 1599.4100000000 495.0079379787 48 100 1531.2291666666 False False 1156 1637 2201 1733 1516 1493 1121 1150 1856 1617 1635 1343 826 1646 2109 1132 1361 1234 1087 1207 1740 1583 1863 1842 1357 1196 1498 1135 2379 1266 1499 1207 1212 1696 2379 1545 1966 1135 2414 1647 1288 1879 1255 1026 1204 1641 2341 1246 89 1606.7300000000 76 89 86 55 1606.0100000000 1607.4300000000 1.4200000000 273 13081 1.0000000000 1 1 1606.7300000000 100.0000000000 55 100 192.4545454545 False False 231 128 1082 196 110 238 113 88 278 227 99 112 81 250 115 191 231 109 290 122 117 259 220 81 194 233 174 220 265 97 104 180 216 101 138 242 242 247 276 130 203 224 237 131 108 144 105 207 137 81 168 255 217 230 111 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 90 1612.2600000000 76 90 49 48 1611.8400000000 1612.6300000000 0.7900000000 276 342 0.8461538461 15 52 1612.2600000000 909.0508866564 48 100 2378.9375000000 False False 471 1362 2825 1980 1292 3179 3461 2288 1883 1892 2963 2422 5017 1737 1805 5130 1627 1359 1125 3100 3480 1501 2829 2591 1681 2591 2946 1422 1164 697 3155 874 6964 2722 1478 2385 2106 2162 1254 1499 2994 4747 4356 592 2020 3503 1613 1945 91 1616.6900000000 76 91 29 22 1616.0000000000 1617.3000000000 1.3000000000 277 4106 2.0000000000 1 1 1616.6900000000 100.0000000000 22 100 90.4545454545 False False 91 120 99 81 106 74 81 97 74 86 80 103 76 73 107 70 111 145 65 107 70 74 92 1620.4700000000 76 92 25 21 1619.9000000000 1621.0900000000 1.1900000000 278 1850 2.0000000000 1 1 1620.4700000000 100.0000000000 21 100 121.0000000000 False False 66 112 123 188 102 101 125 147 70 106 150 263 78 119 115 154 114 131 101 80 96 93 1631.5500000000 76 93 61 53 1630.8800000000 1632.8300000000 1.9500000000 284 3067 3.0000000000 1 1 1631.5500000000 100.0000000000 53 100 564.0943396226 False False 377 880 56 603 745 129 629 1182 139 706 1043 790 262 644 377 448 853 868 932 158 179 679 91 608 501 611 74 924 767 367 335 816 609 210 530 376 124 742 269 246 91 951 1010 56 1592 1536 783 876 780 59 211 184 889 94 1639.7400000000 76 94 11 10 1639.0100000000 1640.2400000000 1.2300000000 287 9962 1.0000000000 1 1 1639.7400000000 100.0000000000 10 100 74.7000000000 False False 74 66 57 68 75 61 91 68 101 86 95 1644.9100000000 76 95 55 48 1644.3000000000 1645.5500000000 1.2500000000 289 825 10.3333333333 2 3 1644.9100000000 116.0332837426 48 100 450.9791666666 False False 585 757 514 299 582 430 711 420 278 131 540 505 533 223 96 619 640 672 686 929 201 413 270 521 373 716 245 502 323 663 525 465 150 143 293 544 296 676 153 643 67 617 557 607 806 318 138 272 96 1652.9500000000 76 96 85 54 1651.9200000000 1653.8000000000 1.8800000000 292 12390 1.0000000000 1 1 1652.9500000000 100.0000000000 54 100 114.3888888888 False False 104 187 136 99 119 148 119 59 169 61 122 104 82 122 137 118 77 176 139 80 87 146 73 77 99 157 147 96 120 134 141 118 101 100 114 81 109 160 109 99 92 114 91 131 79 142 108 101 145 61 126 126 117 118 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 97 1665.0400000000 76 97 48 48 1664.4700000000 1665.3500000000 0.8800000000 296 2415 0.8000000000 16 60 1665.0100000000 1089.0717170424 48 100 2823.3125000000 False False 728 1510 5887 3017 2203 3926 2315 2221 2357 2768 3346 2585 3793 2897 3698 3892 1560 1760 1592 2687 4309 1933 4664 4968 2525 2019 4163 1094 1516 919 4736 771 5486 4071 2559 2970 3163 2419 2274 2151 2901 3969 3169 415 2315 4463 3228 1607 98 1681.2800000000 76 98 68 47 1680.2400000000 1682.2000000000 1.9600000000 304 14721 1.0000000000 1 1 1681.2800000000 100.0000000000 47 100 119.7446808510 False False 106 237 122 103 99 100 127 112 69 162 89 115 131 124 170 124 111 156 106 154 113 90 159 146 117 89 91 119 105 78 113 156 82 91 98 117 100 157 127 148 153 104 121 85 118 122 112 99 1690.4000000000 76 99 38 23 1689.3400000000 1691.2100000000 1.8700000000 309 5418 1.0000000000 1 1 1690.4000000000 100.0000000000 23 100 75.7826086956 False False 105 78 85 76 73 77 88 74 60 66 64 51 52 78 63 82 67 81 60 88 134 55 86 100 1698.7200000000 76 100 67 55 1697.9900000000 1699.2700000000 1.2800000000 315 3187 0.1739130434 3 23 1698.6900000000 399.2043509547 55 100 174.5272727272 False False 322 516 321 121 112 190 150 115 182 123 131 121 80 189 88 147 198 119 156 111 75 414 166 133 206 172 141 132 182 170 144 187 180 103 189 208 348 197 207 150 161 179 242 135 113 144 108 133 142 112 221 190 178 200 145 101 1702.3800000000 76 101 17 16 1701.9700000000 1702.8400000000 0.8700000000 316 3591 2.0000000000 1 1 1702.3800000000 100.0000000000 16 100 119.9375000000 False False 148 159 79 76 72 77 93 114 168 134 135 144 128 108 78 206 102 1707.8000000000 76 102 53 53 1707.5100000000 1708.0400000000 0.5300000000 319 3482 3.0000000000 1 1 1707.8000000000 100.0000000000 53 100 1252.7169811320 False False 1283 1439 1350 1394 1387 1328 1374 1018 1411 946 974 1329 731 1221 1427 1356 1219 1366 1239 998 1323 1210 1333 743 1389 1233 1400 1213 1348 1309 1234 1423 1301 1300 1304 1326 1389 788 1433 1227 1446 1168 1349 1387 902 1259 1285 1328 1160 1224 1197 1310 1363 103 1716.0200000000 76 103 40 29 1714.8900000000 1716.6100000000 1.7200000000 322 11997 1.0000000000 1 1 1716.0200000000 100.0000000000 29 100 84.6896551724 False False 59 138 60 106 63 90 73 120 102 77 75 73 64 64 101 109 62 90 89 87 115 58 82 87 74 75 83 88 92 c58e0717-cc79-44c4-84ae-5874893a1364 NA A174005 101 True False False 1 104 1720.4000000000 76 104 53 46 1719.9600000000 1720.9900000000 1.0300000000 324 3107 0.6666666666 30 30 1720.4500000000 100.0000000000 46 100 173.2826086956 False False 189 137 247 121 202 174 185 226 158 233 213 145 139 98 73 202 191 178 433 128 119 362 222 147 212 306 108 217 203 164 73 207 117 168 150 226 98 144 113 105 150 56 253 140 116 123 105 1725.3800000000 76 105 36 28 1724.7700000000 1726.0200000000 1.2500000000 327 1321 0.1612903225 11 31 1725.2700000000 178.1828638067 28 100 109.8571428571 False False 112 281 110 101 74 84 66 76 100 151 130 162 100 188 66 96 93 166 120 69 88 129 104 85 64 56 115 90 106 1737.1500000000 76 106 67 48 1736.6600000000 1737.7800000000 1.1200000000 331 2606 2.0000000000 1 1 1737.1500000000 100.0000000000 48 100 185.7291666666 False False 175 363 270 173 190 185 185 181 133 187 216 181 216 166 160 225 264 192 163 88 187 214 190 222 192 187 218 209 177 168 165 189 159 179 177 107 166 125 193 205 150 189 206 190 146 194 125 173 107 1745.4900000000 76 107 52 49 1744.8100000000 1745.9900000000 1.1800000000 333 2251 1.0000000000 1 2 1745.4900000000 106.4904632822 49 100 385.9387755102 False False 352 124 382 433 431 369 506 59 635 373 147 498 478 393 333 270 288 398 430 448 897 255 305 315 675 463 365 426 603 346 448 478 372 287 594 293 407 307 489 292 386 314 292 314 107 485 389 336 324 108 1752.7500000000 76 108 80 55 1751.9700000000 1754.2800000000 2.3100000000 335 4712 2.0000000000 1 1 1752.7500000000 100.0000000000 55 100 133.7636363636 False False 209 423 176 103 134 134 121 106 115 75 156 101 144 116 58 99 103 123 75 124 157 257 76 126 386 127 94 89 141 144 159 114 115 86 207 105 226 118 106 110 63 112 80 139 139 122 130 65 96 113 232 108 87 101 132 109 1756.6500000000 76 109 54 41 1756.1400000000 1757.2400000000 1.1000000000 337 4871 1.0000000000 1 2 1756.6600000000 105.9044645113 41 100 151.1707317073 False False 199 214 162 128 152 164 193 192 142 199 190 79 74 160 247 219 167 148 69 183 119 169 105 242 101 155 183 213 103 138 91 116 177 68 179 129 184 68 148 129 100 110 1765.4800000000 76 110 54 48 1764.5500000000 1765.9600000000 1.4100000000 339 3713 2.0000000000 1 1 1765.4800000000 100.0000000000 48 100 370.1458333333 False False 112 293 229 464 257 439 218 271 463 434 335 277 342 310 938 295 238 219 164 288 620 301 563 492 257 250 557 257 263 91 583 124 789 590 390 312 553 263 586 276 379 380 265 98 270 691 671 310 111 1774.9000000000 76 111 47 27 1773.3300000000 1775.7000000000 2.3700000000 340 12707 1.0000000000 1 2 1774.9400000000 140.8251728054 27 100 90.7407407407 False False 99 86 77 90 70 86 95 111 117 88 124 74 74 88 120 92 103 104 79 66 100 88 87 66 101 81 84 112 1789.5800000000 76 112 56 55 1789.2800000000 1790.0200000000 0.7400000000 345 2694 3.0000000000 1 2 1789.5800000000 283.5799022416 55 100 832.0000000000 False False 435 591 404 969 704 989 1043 160 952 143 886 1191 125 958 148 1142 1078 975 1265 1023 141 377 825 841 662 1355 872 1066 771 1109 861 1067 978 1007 524 1052 499 1360 1063 1087 871 1099 774 1413 1030 112 1141 174 783 936 419 1019 1207 1090 994 113 1802.4900000000 76 113 48 48 1801.9500000000 1803.3500000000 1.4000000000 347 2996 17.0000000000 1 1 1802.4900000000 100.0000000000 48 100 10778.2500000000 False False 7271 9859 12967 9240 11737 11637 8090 8759 15343 15723 11260 11115 8231 13532 19151 8152 13464 6888 7104 7823 18343 10032 13611 12740 6727 9905 13337 9009 10472 6795 9356 4018 16360 10677 9251 8327 10626 6431 17347 9158 12426 7353 9485 11327 9900 13524 14631 8842 114 1811.5600000000 76 114 48 48 1811.2900000000 1812.3000000000 1.0100000000 348 248 92.0000000000 1 1 1811.5600000000 100.0000000000 48 100 8674.8125000000 False False 8285 8389 8525 8013 8695 8148 8382 8616 8552 10545 8366 7946 8562 7451 11952 8643 8523 8183 8558 8457 10709 8598 8416 8772 8936 8381 7884 8472 7635 8477 8128 8618 10377 7509 7963 8607 7477 9019 10601 8754 10387 8065 8336 8559 8822 7980 9868 8250 115 1815.5000000000 76 115 40 39 1813.8500000000 1816.2600000000 2.4100000000 348 320 11.0000000000 1 1 1815.5000000000 100.0000000000 39 100 5034.1538461538 False False 6540 1633 6285 4978 6327 4957 7250 7578 6656 5233 6879 728 68 6830 614 7448 7265 6339 7007 6981 1749 7636 5504 7358 5090 6764 3098 1360 6762 559 6881 7130 66 6142 6972 6920 5574 2363 808 116 1826.8300000000 76 116 8 8 1826.2700000000 1827.0000000000 0.7300000000 352 9526 1.0000000000 1 1 1826.8300000000 100.0000000000 8 100 63.0000000000 False False 55 63 67 60 70 63 54 72 117 1827.9700000000 76 117 12 10 1827.3800000000 1828.4800000000 1.1000000000 352 10910 1.0000000000 1 1 1827.9700000000 100.0000000000 10 100 69.0000000000 False False 105 55 57 75 103 73 59 53 51 59 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 118 1839.8200000000 76 118 48 48 1839.3700000000 1840.3700000000 1.0000000000 358 1898 0.7540983606 22 61 1839.8300000000 671.3420535200 48 100 2288.7083333333 False False 1685 3747 2139 1581 2643 2757 2244 2258 1009 1755 3104 2497 2831 2623 2044 2482 2258 2602 2529 2016 1848 2952 2659 3926 2259 2398 2625 2708 2065 2646 2198 1369 1648 1825 2186 2783 2657 1785 1259 2412 1452 2500 3179 578 2500 3217 1506 1914 119 1848.5200000000 76 119 52 48 1848.1900000000 1849.0300000000 0.8400000000 362 2196 61.0000000000 1 1 1848.5200000000 100.0000000000 48 100 643.6458333333 False False 977 2099 978 347 255 404 264 527 306 814 314 184 566 659 616 542 4004 797 404 448 946 432 424 530 421 393 562 762 112 970 353 840 1011 322 454 531 406 313 901 481 625 540 301 630 406 523 644 557 120 1854.6400000000 76 120 54 42 1854.1600000000 1855.2300000000 1.0700000000 365 2302 2.0000000000 1 1 1854.6400000000 100.0000000000 42 100 196.6666666666 False False 133 380 122 244 227 173 227 214 171 77 289 254 182 124 108 268 230 290 63 282 155 188 237 281 111 182 242 130 276 132 193 162 205 130 219 258 223 302 142 190 178 66 121 1857.4200000000 76 121 44 36 1856.4300000000 1858.4700000000 2.0400000000 365 4113 1.0000000000 1 1 1857.4200000000 100.0000000000 36 100 278.2777777777 False False 189 618 172 92 105 538 183 118 166 116 2161 169 105 288 715 62 88 101 108 319 83 201 109 619 125 175 161 649 180 226 120 80 86 101 421 269 122 1866.2200000000 76 122 61 49 1865.5200000000 1867.0000000000 1.4800000000 370 3837 0.4285714285 5 7 1866.2300000000 438.1840525834 49 100 261.1632653061 False False 204 331 290 175 246 382 284 288 74 143 280 371 249 294 280 432 219 226 307 264 273 265 333 283 551 199 263 298 329 177 321 262 69 232 346 195 307 333 187 191 205 72 172 155 271 397 366 236 170 123 1874.6000000000 76 123 56 55 1873.6200000000 1875.0500000000 1.4300000000 372 783 2.0000000000 1 1 1874.6000000000 100.0000000000 55 100 981.0727272727 False False 1459 2617 1465 708 768 845 658 293 1167 256 574 907 218 691 241 666 964 1027 983 964 315 3807 2260 781 700 1261 788 1045 1180 1087 844 919 1909 672 1474 667 1292 1152 858 798 867 729 920 1164 908 344 911 281 1040 668 1086 797 896 1188 880 124 1895.5700000000 76 124 35 27 1894.6900000000 1896.1800000000 1.4900000000 380 580 0.4444444444 5 9 1895.4400000000 168.7990301231 27 100 122.8888888888 False False 136 280 111 85 73 93 76 69 514 269 88 113 63 60 205 156 112 111 56 58 53 84 74 68 151 74 86 125 1900.8000000000 76 125 121 55 1898.5200000000 1902.3700000000 3.8500000000 382 4887 0.6666666666 1 3 1900.8000000000 229.1521426907 55 100 142.9818181818 False False 137 261 128 142 115 127 97 131 168 158 141 182 110 127 135 124 76 123 160 144 139 132 96 160 313 152 130 150 175 138 134 152 162 187 130 172 125 131 177 193 146 121 167 110 173 69 87 93 135 150 115 142 152 137 133 ed1d1e61-fefb-430a-afdc-d1f4a957fc3d Mannitol Polyol (Hexitol) M000687 101 D- C6H14O6 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 69-65-8 ChEBI:16899 C00392 mannitol 17ebbe6c-f35a-4ae9-bb74-8f669ec70581 Mannitol (6TMS) A193002 101 C24H62O6Si6 True False False 1 126 1908.1300000000 76 126 17 14 1907.5400000000 1908.5100000000 0.9700000000 385 5350 0.2000000000 8 15 1907.7600000000 187.3375452350 14 100 116.3571428571 False False 125 327 134 57 72 59 200 67 84 57 123 164 66 94 127 1913.0900000000 76 127 35 26 1912.5600000000 1913.9700000000 1.4100000000 386 13833 1.0000000000 1 1 1913.0900000000 100.0000000000 26 100 104.1538461538 False False 75 73 125 71 90 81 99 107 117 167 113 82 147 120 161 70 109 92 90 84 121 91 123 70 141 89 128 1914.7100000000 76 128 7 7 1914.3300000000 1915.0000000000 0.6700000000 386 15148 1.0000000000 1 1 1914.7100000000 100.0000000000 7 100 138.0000000000 False False 282 192 79 147 72 82 112 129 1916.4200000000 76 129 27 24 1915.8100000000 1917.3800000000 1.5700000000 387 2760 6.0000000000 1 1 1916.4200000000 100.0000000000 24 100 619.2916666666 False False 1443 3475 817 80 400 55 69 131 81 241 1369 142 74 529 493 486 300 1482 1455 252 257 1039 58 135 130 1929.7200000000 76 130 58 48 1929.1900000000 1930.4700000000 1.2800000000 391 3220 4.5000000000 2 2 1929.7100000000 100.0000000000 48 100 318.3541666666 False False 231 406 219 295 313 262 354 243 264 486 366 312 372 376 402 320 237 251 272 486 380 311 383 393 311 308 362 305 340 276 282 190 315 253 335 316 375 241 325 313 308 378 406 64 312 393 316 323 131 1939.8400000000 76 131 48 48 1939.1000000000 1940.5200000000 1.4200000000 397 1464 18.5000000000 1 2 1939.8900000000 762.7524557363 48 100 6143.0625000000 False False 7579 8744 6438 5382 6359 6362 7779 8338 3590 2454 6700 6109 8060 4938 2242 9365 6102 9207 8994 10522 2297 9187 3853 7367 7906 8527 4551 9208 5219 6744 5329 6634 2026 4807 5652 7418 5046 8320 1991 8623 1840 6145 6596 6296 6708 4258 1603 5452 132 1944.1200000000 76 132 33 29 1943.3900000000 1944.9000000000 1.5100000000 398 5488 1.0000000000 1 3 1944.2500000000 391.3768781177 29 100 264.7241379310 False False 173 76 94 91 332 568 110 277 154 86 190 248 794 462 255 280 143 758 145 168 230 621 91 287 119 66 280 491 88 133 1946.1200000000 76 133 10 10 1945.7600000000 1946.5400000000 0.7800000000 399 394 0.2978723404 5 47 1946.0800000000 594.0771107149 10 100 683.8000000000 False False 939 2112 424 63 813 161 743 706 56 821 134 1954.7000000000 76 134 64 54 1953.9200000000 1955.2700000000 1.3500000000 400 4975 2.0000000000 1 1 1954.7000000000 100.0000000000 54 100 270.2407407407 False False 278 244 305 206 284 226 278 111 341 251 221 230 122 262 102 274 264 278 369 246 153 361 307 297 273 287 263 733 332 254 312 259 215 243 299 249 339 267 162 290 275 266 338 275 264 232 286 155 324 257 338 313 241 242 135 1961.8200000000 76 135 86 45 1960.2500000000 1963.2200000000 2.9700000000 403 12358 1.0000000000 2 2 1961.9000000000 101.2692185956 45 100 129.3555555555 False False 212 378 342 138 131 213 78 96 137 126 133 90 72 309 137 91 91 100 187 65 168 110 139 63 146 91 126 116 154 110 108 76 109 95 118 99 105 65 89 141 131 102 87 81 66 136 1974.0000000000 76 136 9 7 1973.8200000000 1974.1900000000 0.3700000000 406 4804 1.0000000000 1 1 1974.0000000000 100.0000000000 7 100 153.8571428571 False False 191 180 125 76 186 203 116 137 1977.1400000000 76 137 56 48 1976.2900000000 1977.8600000000 1.5700000000 407 6359 1.0000000000 1 1 1977.1400000000 100.0000000000 48 100 282.0416666666 False False 198 521 277 187 349 199 288 261 312 383 299 276 285 274 368 419 197 313 288 127 392 307 317 338 284 260 365 322 296 201 253 163 299 276 294 286 286 134 335 368 245 314 340 102 129 312 247 252 138 1986.6200000000 76 138 74 45 1985.2700000000 1987.9200000000 2.6500000000 411 7883 1.0000000000 1 1 1986.6200000000 100.0000000000 45 100 156.9777777777 False False 190 335 175 101 101 152 169 152 84 135 78 112 168 78 95 253 171 288 244 294 86 243 85 227 188 253 114 255 101 158 158 188 54 111 110 181 94 164 170 140 144 113 112 116 124 139 1997.4100000000 76 139 47 47 1997.1300000000 1998.1500000000 1.0200000000 413 512 94.0000000000 1 1 1997.4100000000 100.0000000000 47 100 3079.4680851063 False False 4453 7518 6297 1908 2655 2476 3630 3444 1319 2668 3799 2734 2881 2183 2800 3263 5448 3367 3041 2822 4305 2592 3987 2403 3074 2363 3773 3002 3268 2472 2790 2739 1894 2525 2633 2439 2328 2708 3423 1684 2659 3476 4282 2741 2416 2009 2044 140 2026.9200000000 76 140 8 7 2026.3400000000 2027.4500000000 1.1100000000 423 10385 1.0000000000 1 1 2026.9200000000 100.0000000000 7 100 72.4285714285 False False 85 83 54 78 74 78 55 141 2044.2000000000 76 141 56 55 2043.7200000000 2044.5500000000 0.8300000000 429 3730 0.6666666666 1 9 2044.2700000000 1203.9369071939 55 100 701.1636363636 False False 632 483 572 726 563 665 611 517 576 842 568 812 587 650 516 640 627 614 938 684 823 643 550 568 595 705 655 3081 706 639 631 609 536 732 574 649 557 691 621 647 683 643 723 770 595 836 833 620 668 649 606 744 652 837 670 142 2061.4900000000 76 142 17 11 2060.5400000000 2062.4300000000 1.8900000000 435 14020 1.0000000000 1 1 2061.4900000000 100.0000000000 11 100 77.6363636363 False False 57 68 76 53 104 99 87 86 86 68 70 143 2070.7800000000 76 143 48 48 2070.4600000000 2071.2200000000 0.7600000000 438 2804 0.8369565217 33 92 2070.8100000000 442.3551132645 48 100 1002.3541666666 False False 836 1828 1034 986 1128 921 1219 1021 887 935 1104 907 1097 1120 766 1412 1062 1071 1182 1365 741 1152 1016 1248 920 1144 997 1195 1026 709 925 821 569 885 1054 985 916 964 760 1298 630 1003 1043 875 918 823 625 990 144 2078.4900000000 76 144 48 48 2077.9400000000 2078.8900000000 0.9500000000 441 4022 52.0000000000 1 1 2078.4900000000 100.0000000000 48 100 5544.8958333333 False False 3694 6152 3430 5250 5365 5287 6408 6113 5695 5442 5293 5843 6589 5893 4638 6845 3338 6536 6907 6775 4953 6546 5264 6553 7387 6993 5413 7169 5636 4452 5622 3361 4658 5076 5902 6302 5776 5988 4573 6627 4310 5571 5324 3190 5591 5686 4141 6598 145 2089.9800000000 76 145 59 48 2089.0400000000 2090.8200000000 1.7800000000 445 875 8.0000000000 1 1 2089.9800000000 100.0000000000 48 100 270.2291666666 False False 383 829 355 224 233 298 276 277 154 246 276 246 272 249 243 257 514 211 264 187 234 277 248 272 249 286 241 306 228 315 239 336 198 164 235 202 231 204 275 283 186 292 294 198 246 280 189 269 146 2096.8400000000 76 146 78 50 2095.9600000000 2098.1300000000 2.1700000000 446 8530 1.0000000000 1 1 2096.8400000000 100.0000000000 50 100 144.8800000000 False False 208 269 187 141 102 168 172 176 141 162 166 72 167 158 187 62 143 70 188 139 175 68 194 190 208 96 103 114 146 113 165 124 126 173 136 81 162 96 133 105 162 228 75 179 139 180 91 165 112 127 147 2112.4200000000 76 147 9 7 2112.2200000000 2113.2800000000 1.0600000000 450 9943 1.0000000000 1 1 2112.4200000000 100.0000000000 7 100 64.2857142857 False False 58 51 71 58 51 73 88 148 2130.1600000000 76 148 49 48 2129.9300000000 2130.6700000000 0.7400000000 456 2681 6.0000000000 1 1 2130.1600000000 100.0000000000 48 100 443.6250000000 False False 470 486 457 415 471 476 414 476 465 459 467 415 430 432 354 469 527 475 499 521 418 551 416 450 426 505 446 440 455 359 433 410 397 413 466 416 478 519 412 534 305 444 359 406 450 431 392 385 149 2136.6200000000 76 149 48 48 2136.2400000000 2137.2500000000 1.0100000000 457 1643 3.5000000000 2 2 2136.6600000000 100.0000000000 48 100 13013.5833333333 False False 13284 10106 13119 14262 12994 13225 12524 12711 14861 12513 12884 13492 12471 12995 14279 11941 11610 12196 11804 11010 13900 12998 13286 12174 14473 13603 12193 12085 13060 13684 12870 13944 13273 13319 13228 13325 13806 13872 14202 11150 11395 12783 12662 12396 13715 13440 14054 15481 150 2151.1800000000 76 150 88 51 2149.7300000000 2152.2300000000 2.5000000000 462 14635 1.0000000000 1 1 2151.1800000000 100.0000000000 51 100 237.6274509803 False False 162 393 272 276 190 257 270 255 88 215 153 260 59 266 246 208 170 335 324 311 216 286 145 314 585 327 233 348 234 279 263 200 183 245 185 184 150 290 241 216 221 309 97 146 280 255 186 224 223 143 201 151 2165.4800000000 76 151 26 18 2164.7400000000 2166.3500000000 1.6100000000 466 5234 1.0000000000 1 1 2165.4800000000 100.0000000000 18 100 85.4444444444 False False 96 91 58 59 85 79 136 61 71 60 79 58 81 80 134 111 101 98 152 2174.2800000000 76 152 26 21 2173.2600000000 2175.4600000000 2.2000000000 467 6793 1.0000000000 1 1 2174.2800000000 100.0000000000 21 100 74.9047619047 False False 74 60 75 69 66 58 75 54 82 62 78 96 95 99 73 72 80 70 83 81 71 153 2200.0900000000 76 153 92 54 2198.3700000000 2201.3600000000 2.9900000000 475 8125 1.0000000000 1 1 2200.0900000000 100.0000000000 54 100 94.9074074074 False False 81 98 82 122 89 72 124 62 107 69 101 88 82 78 97 74 73 110 99 93 120 76 142 83 90 119 73 92 103 73 100 119 90 102 99 103 88 91 116 83 80 86 113 91 122 71 77 91 114 115 116 101 84 101 154 2206.6100000000 76 154 48 25 2205.4500000000 2208.2100000000 2.7600000000 476 9063 1.0000000000 1 1 2206.6100000000 100.0000000000 25 100 88.3200000000 False False 71 89 117 87 57 58 101 86 117 118 82 55 103 75 117 87 112 95 99 73 98 67 89 65 90 155 2216.3000000000 76 155 70 48 2215.0900000000 2217.3300000000 2.2400000000 477 10320 1.0000000000 1 1 2216.3000000000 100.0000000000 48 100 154.5625000000 False False 112 237 150 126 170 134 146 155 138 151 138 157 164 148 129 196 229 147 154 156 99 182 626 185 133 163 138 164 151 117 110 192 119 131 92 136 132 136 101 191 84 129 109 120 150 115 114 163 156 2223.3900000000 76 156 29 23 2222.4200000000 2224.3000000000 1.8800000000 478 11850 1.0000000000 1 1 2223.3900000000 100.0000000000 23 100 74.7391304347 False False 90 78 68 61 54 71 94 57 99 68 57 92 69 97 87 69 66 73 89 54 68 84 74 157 2242.9700000000 76 157 48 48 2242.2500000000 2243.8400000000 1.5900000000 483 3313 44.0000000000 2 2 2243.0900000000 100.0000000000 48 100 3686.2291666666 False False 3249 6321 4292 3162 3773 3695 3888 4388 3285 4401 3554 3078 3657 3500 3963 5243 4272 3250 4142 4004 3971 4744 4045 3816 2762 4069 3413 3144 3488 2841 3558 2613 3812 3906 3287 3451 3280 3394 3555 4326 2589 2948 3448 2989 4042 4049 3346 2936 158 2256.6900000000 76 158 9 8 2256.0700000000 2257.2400000000 1.1700000000 488 15084 1.0000000000 1 1 2256.6900000000 100.0000000000 8 100 82.6250000000 False False 119 63 87 52 84 54 118 84 159 2263.3100000000 76 159 49 36 2262.1400000000 2264.3200000000 2.1800000000 490 5695 1.0000000000 1 1 2263.3100000000 100.0000000000 36 100 95.8333333333 False False 103 127 109 79 64 78 135 91 105 82 113 116 95 109 109 109 85 86 135 89 61 99 141 105 92 91 94 61 61 77 85 86 92 105 99 82 160 2277.9700000000 76 160 51 50 2277.0200000000 2278.3300000000 1.3100000000 492 1500 3.0000000000 1 7 2278.0200000000 845.1657482616 50 100 11230.4000000000 False False 10393 9188 11598 11342 11479 12125 11930 12021 12207 12674 11996 81 11450 11907 11769 12228 10942 12404 11839 13021 11456 11474 11523 12102 11960 12655 13056 12029 11866 10816 10447 11614 11494 10844 12659 12080 11604 11775 12743 11068 11114 10671 72 11273 11836 10433 11164 12160 10849 14089 161 2283.8400000000 76 161 49 47 2282.9600000000 2284.3100000000 1.3500000000 493 2513 2.0000000000 1 1 2283.8400000000 100.0000000000 47 100 1359.0638297872 False False 1168 1232 1382 1437 1497 1672 1294 1324 1385 1558 1428 1384 1336 1007 1882 1318 1651 1323 1672 1172 1610 1487 1657 1387 1667 1424 1601 1487 937 1490 1140 1106 1394 1355 1396 1408 1300 982 1785 861 1466 1427 932 1496 1429 203 1327 162 2293.6900000000 76 162 49 45 2293.0400000000 2294.3900000000 1.3500000000 499 9748 1.0000000000 1 1 2293.6900000000 100.0000000000 45 100 300.4444444444 False False 498 256 310 327 287 354 246 339 306 305 344 300 287 187 369 290 329 365 418 259 388 297 388 287 98 328 363 258 211 318 272 327 362 323 293 236 370 173 279 303 163 307 316 249 235 163 2326.4000000000 76 163 73 50 2324.4500000000 2327.4200000000 2.9700000000 505 17 3.0000000000 1 1 2326.4000000000 100.0000000000 50 100 310.4200000000 False False 502 346 118 154 354 170 80 1047 655 433 248 1257 140 573 97 426 155 178 810 107 175 103 244 273 239 770 226 75 411 96 394 269 844 100 187 136 59 182 84 163 123 123 381 475 191 72 282 753 155 86 164 2342.5000000000 76 164 59 34 2341.0700000000 2343.7500000000 2.6800000000 512 12538 1.0000000000 1 1 2342.5000000000 100.0000000000 34 100 95.8235294117 False False 68 111 91 107 95 77 76 85 108 103 108 116 77 125 91 77 100 182 74 101 66 76 78 76 102 83 142 119 93 120 68 70 89 104 165 2352.0100000000 76 165 49 49 2351.5400000000 2352.3400000000 0.8000000000 514 3655 7.0000000000 1 3 2352.0100000000 1811.5126681869 49 100 830.3061224489 False False 1379 2622 2323 448 803 557 829 705 765 608 968 94 601 604 679 468 798 2104 859 823 915 757 1014 769 1001 590 705 713 838 535 1286 510 1310 595 502 659 553 671 525 738 832 428 822 698 1268 536 754 577 547 166 2400.9800000000 76 166 77 46 2399.9300000000 2402.0800000000 2.1500000000 525 4694 1.0000000000 1 1 2400.9800000000 100.0000000000 46 100 137.8913043478 False False 254 190 105 162 119 175 151 81 93 149 84 93 131 79 184 126 297 163 219 87 135 123 159 144 183 91 229 137 138 118 119 84 161 94 149 90 137 178 88 140 155 92 147 132 74 104 167 2450.3500000000 76 167 17 14 2449.3300000000 2451.1700000000 1.8400000000 537 6533 1.0000000000 1 1 2450.3500000000 100.0000000000 14 100 78.0000000000 False False 71 56 62 150 72 68 90 61 58 60 102 81 81 80 168 2548.1800000000 76 168 73 41 2546.7000000000 2549.8600000000 3.1600000000 555 8196 1.0000000000 1 1 2548.1800000000 100.0000000000 41 100 113.1707317073 False False 110 73 158 103 153 61 142 115 109 115 88 157 139 150 98 80 121 177 80 82 68 133 108 134 102 99 117 125 126 110 108 100 160 135 78 85 101 123 97 131 89 169 2564.5400000000 76 169 76 48 2563.1100000000 2565.4700000000 2.3600000000 559 9519 1.0000000000 1 1 2564.5400000000 100.0000000000 48 100 141.1250000000 False False 186 217 198 168 155 111 165 123 93 134 142 151 173 101 147 141 179 126 108 82 106 136 173 134 133 128 159 127 147 203 146 106 140 192 135 117 133 121 184 92 83 92 190 173 111 143 157 113 170 2601.7000000000 76 170 43 32 2600.5200000000 2602.7700000000 2.2500000000 566 10456 1.0000000000 1 1 2601.7000000000 100.0000000000 32 100 72.1562500000 False False 68 64 103 74 64 67 64 57 72 71 55 63 55 78 79 71 72 83 81 70 80 74 75 66 57 59 77 75 70 90 86 89 171 2616.6100000000 76 171 48 48 2615.7300000000 2616.9800000000 1.2500000000 569 1163 28.0000000000 1 1 2616.6100000000 100.0000000000 48 100 7615.3958333333 False False 7334 7031 7615 7173 7342 6985 7807 8035 8186 8755 7136 68 7171 7763 7522 9861 7781 7560 7631 7702 7900 8527 7973 7924 7914 7647 7978 7643 8000 8687 7624 6979 7556 8479 9286 7107 8029 7115 8001 7914 7889 7695 6860 7794 7397 7110 8819 7234 172 2619.4000000000 76 172 8 8 2619.1700000000 2619.6600000000 0.4900000000 569 1108 0.7272727272 6 11 2619.6600000000 301.7117184487 8 100 5547.0000000000 False False 6121 8346 509 6497 4789 6344 4780 6990 173 2620.4400000000 76 173 20 20 2619.9700000000 2620.9600000000 0.9900000000 569 14339 1.0000000000 1 1 2620.4400000000 100.0000000000 20 100 4756.8500000000 False False 3247 615 6214 3072 6918 5466 5901 2739 3114 3850 6040 6540 2613 7493 7175 6378 5949 2357 6499 2957 174 2621.7000000000 76 174 19 19 2621.3400000000 2622.4700000000 1.1300000000 569 1110 0.8181818181 18 44 2621.6300000000 186.8748241029 19 100 6749.6842105263 False False 2635 7623 7757 7212 8020 1527 7558 7249 8575 7925 7790 7642 8725 7167 7526 8119 7628 7473 93 175 2626.3900000000 76 175 8 7 2626.1300000000 2626.7100000000 0.5800000000 571 7304 1.0000000000 1 1 2626.3900000000 100.0000000000 7 100 86.8571428571 False False 118 76 78 67 80 85 104 176 2627.6900000000 76 176 9 8 2627.1200000000 2628.0400000000 0.9200000000 571 8933 1.0000000000 1 1 2627.6900000000 100.0000000000 8 100 1380.7500000000 False False 10474 82 52 73 95 97 95 78 177 2649.5400000000 76 177 11 11 2648.8200000000 2650.0700000000 1.2500000000 578 10227 1.0000000000 1 1 2649.5400000000 100.0000000000 11 100 73.1818181818 False False 85 59 56 71 80 54 81 79 61 90 89 178 2657.2800000000 76 178 73 48 2656.2500000000 2658.5000000000 2.2500000000 580 3424 1.0000000000 1 4 2657.1300000000 428.9514929795 48 100 236.2708333333 False False 274 358 223 143 281 250 310 243 180 185 239 197 208 140 277 279 311 278 249 333 182 222 151 222 259 335 194 267 175 317 302 263 233 157 184 271 161 232 173 267 103 241 229 296 394 206 212 135 179 2684.6300000000 76 179 81 46 2683.1400000000 2685.8200000000 2.6800000000 588 12336 1.0000000000 1 1 2684.6300000000 100.0000000000 46 100 109.8260869565 False False 115 188 105 96 173 129 134 82 60 105 95 124 131 89 125 98 111 108 123 133 96 102 83 148 104 142 72 102 69 113 124 121 110 79 87 87 127 76 132 114 84 96 150 106 122 82 180 2697.6600000000 76 180 61 39 2696.3600000000 2698.7500000000 2.3900000000 593 13485 1.0000000000 1 1 2697.6600000000 100.0000000000 39 100 138.3846153846 False False 104 77 106 192 128 220 109 116 117 139 90 157 143 176 203 156 55 120 67 158 137 151 167 190 118 81 120 146 149 140 127 170 210 176 127 153 145 151 106 181 2719.7700000000 76 181 68 48 2719.1300000000 2720.9800000000 1.8500000000 598 975 7.0000000000 1 1 2719.7700000000 100.0000000000 48 100 208.0833333333 False False 145 311 105 202 233 266 295 285 218 208 234 234 202 221 151 252 132 209 243 198 141 238 188 221 307 220 189 209 186 170 194 95 157 161 259 275 235 191 150 280 128 245 237 130 218 204 159 257 182 2731.4300000000 76 182 71 43 2730.0200000000 2733.0900000000 3.0700000000 600 6657 1.0000000000 1 1 2731.4300000000 100.0000000000 43 100 118.6976744186 False False 110 218 110 87 123 120 127 165 61 148 107 149 74 75 186 150 148 178 170 152 84 97 114 146 70 109 87 153 134 158 88 79 116 87 97 72 104 123 149 108 107 79 85 183 2786.1700000000 76 183 89 52 2784.6300000000 2787.6700000000 3.0400000000 615 7955 1.0000000000 1 1 2786.1700000000 100.0000000000 52 100 111.4230769230 False False 136 76 87 118 111 128 78 112 142 107 106 66 131 66 151 115 101 194 103 120 129 101 123 122 121 108 139 158 103 134 78 95 119 98 114 151 127 100 98 103 116 115 103 159 87 81 102 63 146 69 105 79 184 2798.6600000000 76 184 56 55 2798.0300000000 2799.2800000000 1.2500000000 617 445 8.5000000000 2 2 2798.6600000000 100.0000000000 55 100 1272.8909090909 False False 1083 716 1364 1343 1126 1313 1125 316 1628 1689 1011 1308 715 2045 233 1668 1922 624 2248 632 1342 1755 1161 1277 1576 1465 1711 1188 2009 919 585 1651 1752 1169 415 1882 1605 1692 1028 1037 1342 1506 1513 1237 998 1677 1204 228 1042 1073 466 2245 2020 1393 737 185 2817.2200000000 76 185 45 25 2816.2500000000 2818.4000000000 2.1500000000 620 3300 2.0000000000 1 1 2817.2200000000 100.0000000000 25 100 121.0800000000 False False 155 72 94 213 198 58 138 116 130 146 75 72 128 73 173 102 90 71 80 221 111 70 132 81 228 186 2931.7700000000 76 186 24 16 2930.8600000000 2932.4700000000 1.6100000000 649 12114 1.0000000000 1 1 2931.7700000000 100.0000000000 16 100 80.0625000000 False False 80 114 73 80 67 68 68 102 92 85 105 81 67 79 62 58 187 3072.1000000000 76 187 60 47 3071.1800000000 3073.8000000000 2.6200000000 670 12988 1.0000000000 1 1 3072.1000000000 100.0000000000 47 100 146.9148936170 False False 168 343 227 107 77 124 125 177 100 104 147 109 149 151 168 120 269 159 138 135 97 181 128 228 76 105 147 174 114 172 152 186 101 174 133 144 156 154 131 113 104 137 93 157 196 145 110 188 3323.8800000000 76 188 71 47 3322.9100000000 3325.2600000000 2.3500000000 754 14145 1.0000000000 1 1 3323.8800000000 100.0000000000 47 100 165.5744680851 False False 183 227 237 128 157 216 191 277 117 103 152 134 241 129 270 96 173 179 202 280 129 195 83 171 98 159 167 121 114 136 158 151 97 199 97 151 208 309 134 171 123 110 97 225 214 209 64 189 964.4200000000 77 189 590 55 952.9800000000 972.0700000000 19.0900000000 6 4388 1.0000000000 1 1 964.4200000000 100.0000000000 55 100 1643.2000000000 False False 2023 3846 176 2429 2341 264 1251 1876 1883 3537 2048 2554 1718 281 177 436 441 3250 1731 130 3368 2162 1742 2463 217 1668 3167 1351 1738 1948 1710 1693 2291 3557 1724 953 474 311 1539 2364 1277 1417 984 2680 2144 664 2601 1901 239 272 1651 827 1142 1135 2610 190 974.5600000000 77 190 55 55 974.1100000000 975.7100000000 1.6000000000 9 3923 0.5000000000 1 8 974.4800000000 1867.6392588556 55 100 5692.0727272727 False False 6285 6078 3712 6249 6455 3851 3968 5156 6611 7650 4872 6299 5569 5711 6145 5700 4074 5976 5789 4319 6702 6563 6424 6300 6446 6134 6519 6624 7379 5344 4758 6441 6596 5902 7246 4731 5270 3330 6670 5527 6521 6415 7133 4992 5810 5421 4605 3613 3373 4106 5955 7392 7020 5251 4082 191 980.3300000000 77 191 79 55 977.3600000000 982.3700000000 5.0100000000 9 3922 0.5714285714 1 7 980.6200000000 2809.4015790012 55 100 7393.3272727272 False False 10963 161 4759 9369 10065 6232 1873 9850 8994 9659 5591 6807 9424 9832 8123 7744 5222 7424 4952 829 12134 11243 10158 10610 10029 6887 10458 8406 9621 9051 6638 8214 9253 8767 10991 7787 7140 4208 7236 8099 9290 7821 10124 5817 7431 7861 4653 8285 710 1637 128 8650 8618 5128 5677 192 984.8400000000 77 192 18 16 983.7800000000 985.6700000000 1.8900000000 9 10002 1.0000000000 1 1 984.8400000000 100.0000000000 16 100 830.8750000000 False False 12027 74 80 72 64 54 71 71 59 82 100 87 84 82 192 95 193 987.8600000000 77 193 133 55 986.0100000000 989.6600000000 3.6500000000 11 11506 1.0000000000 1 1 987.8600000000 100.0000000000 55 100 465.3818181818 False False 558 532 416 603 446 455 309 345 183 261 533 812 422 561 567 625 433 666 501 302 732 325 434 528 367 701 342 755 474 464 365 594 410 614 295 469 369 402 401 620 366 474 477 423 615 383 618 218 298 226 703 302 424 582 296 194 995.2000000000 77 194 181 55 990.5600000000 996.8500000000 6.2900000000 16 12715 1.0000000000 1 1 995.2000000000 100.0000000000 55 100 255.3636363636 False False 348 232 199 262 270 270 174 276 306 271 192 240 241 315 242 311 156 309 282 114 213 280 258 358 292 311 323 311 317 162 223 289 289 215 318 295 234 108 185 293 354 313 342 243 228 231 275 246 125 117 239 338 317 250 143 195 997.4000000000 77 195 9 8 997.1700000000 997.7500000000 0.5800000000 17 13554 1.0000000000 1 1 997.4000000000 100.0000000000 8 100 77.5000000000 False False 59 96 78 112 69 62 86 58 196 999.9400000000 77 196 58 55 999.6000000000 1000.5200000000 0.9200000000 17 14711 1.0000000000 1 1 999.9400000000 100.0000000000 55 100 514.3454545454 False False 551 471 487 509 551 503 399 427 495 556 538 514 557 644 591 660 411 496 637 293 577 574 464 592 575 438 526 554 528 456 452 578 631 532 536 568 548 400 377 571 615 491 588 490 440 605 540 573 285 359 578 550 567 493 348 197 1003.4600000000 77 197 37 24 1001.9000000000 1004.5100000000 2.6100000000 19 5658 1.0000000000 1 1 1003.4600000000 100.0000000000 24 100 96.0000000000 False False 67 99 105 84 96 104 72 108 93 92 96 52 75 126 116 56 139 114 125 114 70 73 122 106 198 1015.8900000000 77 198 633 55 1004.9700000000 1029.4900000000 24.5200000000 24 7075 1.0000000000 1 1 1015.8900000000 100.0000000000 55 100 343.3090909090 False False 371 236 247 341 403 222 252 302 477 319 466 240 239 509 331 408 147 263 421 279 362 368 335 314 381 386 402 367 445 359 252 263 357 392 363 253 328 253 246 358 468 404 307 363 476 464 451 497 250 377 288 312 380 343 245 199 1031.5700000000 77 199 84 55 1030.3000000000 1032.9800000000 2.6800000000 29 9432 1.0000000000 1 1 1031.5700000000 100.0000000000 55 100 309.4727272727 False False 367 945 197 420 297 269 144 145 375 241 147 439 165 360 153 402 275 311 522 116 210 371 368 252 147 445 396 477 441 215 256 370 396 309 277 363 236 261 249 373 411 448 412 385 249 107 311 121 87 128 93 407 505 424 231 200 1038.1800000000 77 200 188 53 1033.9800000000 1043.4400000000 9.4600000000 31 10667 1.0000000000 1 1 1038.1800000000 100.0000000000 53 100 117.0188679245 False False 94 84 110 128 98 107 135 101 119 209 257 118 70 110 147 80 199 86 128 98 126 89 87 75 93 153 106 88 100 142 97 218 122 93 82 128 132 133 84 149 94 171 109 104 102 120 100 105 68 117 93 130 114 201 1047.6700000000 77 201 179 55 1043.9700000000 1052.2400000000 8.2700000000 35 12128 1.0000000000 1 1 1047.6700000000 100.0000000000 55 100 1220.4000000000 False False 251 209 158 2052 1102 913 430 176 706 227 1459 3006 196 693 307 1640 680 3488 3048 366 293 211 999 714 480 2972 1336 3145 681 1720 809 3383 1406 2700 202 715 148 1138 2730 2357 1231 2015 517 2643 1323 192 2723 105 291 425 234 906 2067 1558 1646 202 1053.8100000000 77 202 29 20 1052.6200000000 1054.4100000000 1.7900000000 37 13319 1.0000000000 1 1 1053.8100000000 100.0000000000 20 100 113.9000000000 False False 83 113 136 91 136 399 102 96 89 81 56 90 72 268 76 63 58 86 86 97 203 1057.6200000000 77 203 212 55 1054.7600000000 1062.6700000000 7.9100000000 38 14169 1.0000000000 1 1 1057.6200000000 100.0000000000 55 100 180.5454545454 False False 122 223 128 153 182 181 90 170 110 210 116 506 135 122 95 191 93 298 478 80 130 132 139 254 120 301 148 84 123 182 139 156 152 256 163 128 134 186 217 283 153 101 99 524 256 132 187 124 96 141 166 164 176 331 170 204 1067.4900000000 77 204 163 52 1063.0900000000 1070.5200000000 7.4300000000 41 854 1.0000000000 1 1 1067.4900000000 100.0000000000 52 100 96.3076923076 False False 119 115 100 105 95 99 112 100 119 86 91 114 65 71 109 97 91 78 81 88 82 163 107 76 75 83 89 124 103 58 113 130 97 109 84 88 73 80 85 92 95 130 113 79 106 103 99 84 62 78 118 95 205 1072.3100000000 77 205 49 30 1070.9300000000 1073.4400000000 2.5100000000 44 6447 1.0000000000 1 1 1072.3100000000 100.0000000000 30 100 89.2000000000 False False 96 75 88 103 106 114 67 99 57 89 96 69 72 91 75 71 84 96 90 89 137 77 97 111 99 82 80 91 81 94 206 1078.8500000000 77 206 182 53 1073.9800000000 1081.7900000000 7.8100000000 46 7762 1.0000000000 1 1 1078.8500000000 100.0000000000 53 100 121.2452830188 False False 94 85 117 104 69 203 122 172 124 157 75 80 118 129 97 89 163 84 137 131 124 95 128 122 106 121 106 97 101 82 106 60 94 143 140 95 492 127 98 83 114 89 95 75 221 127 141 89 103 131 102 133 136 207 1084.9500000000 77 207 62 55 1084.2800000000 1086.9800000000 2.7000000000 48 3143 14.0000000000 1 1 1084.9500000000 100.0000000000 55 100 1160.0545454545 False False 1262 590 2310 947 933 2111 1431 678 1022 735 1559 652 527 1889 128 1279 2036 705 793 1203 1489 1530 840 837 1440 912 824 1033 1032 807 1661 993 990 735 997 2118 1973 2517 890 996 913 1001 1006 724 840 1915 1298 144 1375 1693 847 1014 1171 707 1751 208 1088.6900000000 77 208 61 51 1087.4900000000 1090.8900000000 3.4000000000 48 4680 2.0000000000 1 1 1088.6900000000 100.0000000000 51 100 391.6666666666 False False 395 390 564 638 67 675 593 730 136 517 559 249 74 170 94 628 679 131 271 380 555 651 280 353 549 414 443 629 136 410 407 654 542 104 100 73 494 552 444 450 567 725 478 214 203 80 80 372 423 589 64 209 1091.9000000000 77 209 7 7 1091.4400000000 1092.4400000000 1.0000000000 51 12625 1.0000000000 1 1 1091.9000000000 100.0000000000 7 100 87.0000000000 False False 61 102 89 71 93 90 103 210 1094.7800000000 77 210 68 41 1092.7600000000 1096.2200000000 3.4600000000 52 14066 1.0000000000 1 1 1094.7800000000 100.0000000000 41 100 92.0000000000 False False 81 84 89 133 82 99 74 102 56 114 103 54 103 133 83 70 69 100 93 123 105 98 62 72 109 69 71 98 80 64 115 55 146 87 140 71 83 122 119 97 64 211 1107.1300000000 77 211 303 54 1099.5400000000 1114.4400000000 14.9000000000 58 15233 1.0000000000 1 1 1107.1300000000 100.0000000000 54 100 152.2592592592 False False 87 216 143 116 106 175 244 174 110 164 112 235 349 135 182 228 123 313 226 106 102 113 186 102 149 118 187 79 72 234 136 112 132 147 82 176 156 149 115 132 161 80 273 60 79 146 139 135 96 81 136 191 147 275 212 1117.7300000000 77 212 129 51 1114.7800000000 1122.6100000000 7.8300000000 63 5256 1.0000000000 1 2 1117.9300000000 111.3271729335 51 100 122.9607843137 False False 136 136 71 105 85 92 116 125 64 98 88 123 55 95 64 149 86 250 69 72 388 397 73 215 91 71 257 53 70 99 358 65 109 109 112 116 129 102 102 83 57 93 205 117 145 89 89 96 90 104 108 213 1123.4000000000 77 213 16 15 1122.9200000000 1123.8700000000 0.9500000000 65 6960 1.0000000000 1 1 1123.4000000000 100.0000000000 15 100 70.6666666666 False False 60 116 68 76 51 75 73 52 64 85 60 79 56 81 64 214 1125.0000000000 77 214 7 7 1124.6700000000 1125.1200000000 0.4500000000 66 8441 1.0000000000 1 1 1125.0000000000 100.0000000000 7 100 73.8571428571 False False 72 66 99 55 97 59 69 215 1126.2300000000 77 215 27 22 1125.5300000000 1127.2500000000 1.7200000000 67 10689 1.0000000000 1 1 1126.2300000000 100.0000000000 22 100 79.1363636363 False False 91 65 76 92 71 93 82 76 69 71 72 65 80 84 104 82 82 115 60 64 61 86 216 1128.0100000000 77 216 7 7 1127.7200000000 1128.5100000000 0.7900000000 69 12041 1.0000000000 1 1 1128.0100000000 100.0000000000 7 100 68.0000000000 False False 58 64 63 72 61 92 66 217 1131.6100000000 77 217 57 54 1130.4100000000 1132.4700000000 2.0600000000 70 5482 1.0000000000 2 2 1131.5300000000 100.0000000000 54 100 1301.6851851851 False False 458 2190 848 772 2558 1473 1385 325 1045 4742 1318 1046 1959 1233 1486 2755 1043 635 2408 779 555 311 647 386 879 566 1244 749 592 2928 833 537 1059 1007 1957 2738 831 1448 890 518 934 701 1072 603 1874 1438 1636 2129 2776 794 930 1038 626 2607 218 1135.3600000000 77 218 10 10 1134.5600000000 1135.6300000000 1.0700000000 70 14585 1.0000000000 1 1 1135.3600000000 100.0000000000 10 100 80.2000000000 False False 56 67 80 74 86 69 93 111 95 71 219 1138.1800000000 77 219 10 9 1137.5300000000 1138.8900000000 1.3600000000 71 5188 1.0000000000 1 1 1138.1800000000 100.0000000000 9 100 80.1111111111 False False 124 63 66 71 74 75 83 79 86 220 1141.1500000000 77 220 161 52 1139.2300000000 1144.0000000000 4.7700000000 71 6190 1.0000000000 1 1 1141.1500000000 100.0000000000 52 100 111.6153846153 False False 139 107 122 88 86 165 72 86 152 96 98 76 117 160 137 86 110 155 153 110 108 176 72 107 112 122 108 105 105 129 136 113 140 134 81 136 133 143 102 109 70 109 81 101 87 102 115 109 99 90 88 67 221 1146.4700000000 77 221 135 51 1144.4400000000 1148.1300000000 3.6900000000 72 7702 1.0000000000 1 1 1146.4700000000 100.0000000000 51 100 139.8235294117 False False 132 141 108 135 213 85 217 147 117 114 103 132 126 111 164 171 92 288 106 100 165 110 121 102 164 103 179 121 126 183 162 152 125 77 179 134 204 134 103 115 109 134 190 271 137 123 52 143 134 100 177 222 1152.2600000000 77 222 142 53 1149.6800000000 1153.9700000000 4.2900000000 74 9159 1.0000000000 1 1 1152.2600000000 100.0000000000 53 100 197.1698113207 False False 275 416 180 246 135 119 121 110 216 150 138 187 196 132 198 163 158 228 180 123 672 156 235 200 231 217 230 190 165 197 239 164 204 213 139 221 153 208 187 226 222 214 159 217 143 93 117 160 237 198 210 195 167 223 1157.6000000000 77 223 56 35 1155.3200000000 1160.0700000000 4.7500000000 77 10545 1.0000000000 1 1 1157.6000000000 100.0000000000 35 100 83.4571428571 False False 69 83 95 71 69 51 102 72 87 88 62 62 70 86 118 76 68 61 76 111 94 93 112 71 72 97 96 68 95 104 82 78 105 76 101 224 1162.2000000000 77 224 44 27 1160.7500000000 1164.0100000000 3.2600000000 78 12556 1.0000000000 1 1 1162.2000000000 100.0000000000 27 100 82.5555555555 False False 105 90 128 77 97 70 84 81 71 80 71 74 77 73 77 86 60 68 91 72 80 64 67 92 89 96 109 225 1164.8700000000 77 225 10 10 1164.3400000000 1165.1200000000 0.7800000000 79 13897 1.0000000000 1 1 1164.8700000000 100.0000000000 10 100 79.2000000000 False False 58 67 93 61 120 86 94 54 96 63 226 1166.4800000000 77 226 14 13 1165.7800000000 1166.8900000000 1.1100000000 80 15213 1.0000000000 1 1 1166.4800000000 100.0000000000 13 100 71.7692307692 False False 57 63 61 87 74 69 54 53 105 97 56 97 60 227 1168.5400000000 77 227 87 44 1167.2200000000 1169.7200000000 2.5000000000 80 6124 1.0000000000 1 1 1168.5400000000 100.0000000000 44 100 126.4318181818 False False 87 135 110 135 76 108 64 66 209 140 61 70 100 173 186 170 88 87 88 127 180 91 120 111 95 86 184 152 60 220 245 187 131 112 76 180 113 206 78 74 92 138 198 154 228 1171.7300000000 77 228 33 23 1170.1700000000 1172.5300000000 2.3600000000 81 6945 1.0000000000 1 1 1171.7300000000 100.0000000000 23 100 82.7391304347 False False 98 84 141 96 89 90 79 77 78 106 68 74 71 73 86 61 74 96 84 68 68 64 78 229 1173.2400000000 77 229 8 7 1172.9400000000 1173.6000000000 0.6600000000 83 8428 1.0000000000 1 1 1173.2400000000 100.0000000000 7 100 79.4285714285 False False 89 92 66 83 59 69 98 230 1176.6000000000 77 230 9 7 1176.0200000000 1176.8900000000 0.8700000000 85 9853 1.0000000000 1 1 1176.6000000000 100.0000000000 7 100 128.8571428571 False False 119 136 104 105 166 141 131 231 1178.4800000000 77 231 45 44 1177.6600000000 1179.2200000000 1.5600000000 86 3783 7.0000000000 1 1 1178.4800000000 100.0000000000 44 100 7326.2727272727 False False 13486 9260 6899 7280 3388 6019 68 11570 2206 7441 4447 4581 3027 9654 63 15695 15803 11918 16703 16035 2326 10247 8322 10924 2671 14894 2816 8573 5647 10414 1910 4318 11198 4940 12502 63 12101 91 4518 4100 12455 6235 2208 3340 232 1180.1800000000 77 232 9 7 1179.7100000000 1180.4500000000 0.7400000000 87 13162 1.0000000000 1 2 1180.2100000000 319.0266614165 7 100 2503.1428571428 False False 15284 371 411 210 508 381 357 233 1183.7700000000 77 233 15 14 1183.1900000000 1184.6900000000 1.5000000000 88 14530 1.0000000000 1 1 1183.7700000000 100.0000000000 14 100 75.5714285714 False False 81 85 75 108 74 73 69 81 51 52 64 112 67 66 234 1185.8700000000 77 234 11 9 1185.0000000000 1186.2300000000 1.2300000000 88 5052 1.0000000000 1 1 1185.8700000000 100.0000000000 9 100 86.0000000000 False False 122 96 66 86 88 67 85 71 93 235 1189.2800000000 77 235 24 19 1188.5100000000 1190.4900000000 1.9800000000 89 6836 1.0000000000 1 1 1189.2800000000 100.0000000000 19 100 75.3157894736 False False 67 86 141 65 57 67 68 78 93 69 65 69 51 73 89 89 77 58 69 236 1196.2600000000 77 236 56 55 1194.7500000000 1197.4600000000 2.7100000000 91 3768 2.0000000000 1 1 1196.2600000000 100.0000000000 55 100 2007.9454545454 False False 656 255 947 1414 985 2313 1305 363 956 499 2828 4995 344 961 576 1366 1588 3683 11474 1574 596 512 1330 831 1328 4441 875 2867 1206 952 1173 3826 1435 2086 554 1433 868 4558 7457 2760 994 2244 1099 5347 928 490 3257 400 968 1194 616 2010 3349 5593 1778 237 1200.1400000000 77 237 56 55 1199.6500000000 1200.7000000000 1.0500000000 93 9101 1.0000000000 1 1 1200.1400000000 100.0000000000 55 100 1140.7272727272 False False 1648 1502 1422 1435 1032 1267 890 1521 1436 1589 641 426 1382 1472 1396 1333 1152 501 95 884 1535 1704 1404 997 1412 955 1355 1033 1422 870 866 1075 1282 680 1258 1320 1596 1001 739 658 1410 1206 1471 426 1108 1375 707 1351 921 932 1500 1258 1040 895 954 238 1205.0100000000 77 238 43 29 1203.6000000000 1205.9800000000 2.3800000000 95 10521 1.0000000000 1 1 1205.0100000000 100.0000000000 29 100 84.3448275862 False False 51 74 74 79 89 171 114 68 85 106 101 70 87 69 79 61 66 63 80 90 89 72 81 88 80 66 127 91 75 239 1208.7200000000 77 239 53 35 1207.6400000000 1209.6800000000 2.0400000000 95 11886 1.0000000000 1 1 1208.7200000000 100.0000000000 35 100 88.9714285714 False False 61 92 99 95 94 101 52 77 131 87 97 108 85 80 80 77 68 143 77 58 75 67 77 109 99 81 84 87 93 62 128 85 132 93 80 240 1212.4400000000 77 240 8 7 1212.1600000000 1212.7900000000 0.6300000000 97 13838 1.0000000000 1 1 1212.4400000000 100.0000000000 7 100 79.4285714285 False False 62 79 92 79 99 70 75 241 1216.3600000000 77 241 137 54 1213.6200000000 1218.1300000000 4.5100000000 99 15035 1.0000000000 1 1 1216.3600000000 100.0000000000 54 100 107.1666666666 False False 126 119 85 154 57 100 98 82 110 96 69 106 63 86 141 95 133 74 98 125 160 129 112 70 74 160 143 142 84 58 100 139 111 135 84 116 126 79 88 127 77 99 82 123 128 95 215 140 62 125 113 95 75 104 242 1220.8400000000 77 242 118 51 1219.1000000000 1222.8700000000 3.7700000000 102 5910 1.0000000000 1 1 1220.8400000000 100.0000000000 51 100 105.7843137254 False False 92 93 99 125 132 129 123 101 132 83 92 83 126 97 74 115 104 107 104 84 68 146 116 122 146 79 116 78 126 113 102 121 130 105 111 114 126 133 103 109 100 102 109 107 54 85 87 154 80 86 72 243 1224.0600000000 77 243 35 28 1223.1800000000 1225.2400000000 2.0600000000 103 7476 1.0000000000 1 1 1224.0600000000 100.0000000000 28 100 84.0000000000 False False 64 93 84 93 59 111 63 57 112 80 96 82 80 65 112 71 51 53 89 90 103 119 103 112 77 75 92 66 244 1226.3600000000 77 244 13 13 1225.5600000000 1227.1700000000 1.6100000000 104 8925 1.0000000000 1 1 1226.3600000000 100.0000000000 13 100 71.3846153846 False False 58 72 74 66 88 76 84 62 71 69 72 85 51 245 1229.3700000000 77 245 89 47 1228.0900000000 1230.8200000000 2.7300000000 105 9691 1.0000000000 1 1 1229.3700000000 100.0000000000 47 100 104.4255319148 False False 77 81 105 109 101 162 112 118 109 106 144 92 118 78 82 70 82 66 130 131 87 86 96 92 88 79 89 72 114 72 79 111 116 154 94 88 91 100 145 88 83 207 182 121 78 100 123 246 1232.4700000000 77 246 10 10 1232.1400000000 1232.8300000000 0.6900000000 107 11066 1.0000000000 1 1 1232.4700000000 100.0000000000 10 100 80.2000000000 False False 67 98 112 80 58 62 56 91 104 74 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 247 1236.1000000000 77 247 55 55 1235.5200000000 1236.8500000000 1.3300000000 108 1612 1.0000000000 14 26 1236.1000000000 930.8267052428 55 100 4789.7818181818 False False 5511 4668 4583 5715 4053 4955 4236 3823 5294 5687 4603 4688 3687 5055 4246 5455 4589 4553 6259 4381 4691 5038 5210 4809 5485 5308 5129 5450 5288 4001 4095 5375 5276 4899 4231 4842 5406 4661 4974 4587 4975 4955 4919 4242 4326 5410 4227 4107 3881 4161 4828 4768 5150 5019 3674 248 1241.4900000000 77 248 30 25 1240.8000000000 1242.2300000000 1.4300000000 110 13745 1.0000000000 1 1 1241.4900000000 100.0000000000 25 100 73.6800000000 False False 88 81 57 65 63 94 76 63 60 64 86 84 62 68 61 66 77 108 68 73 78 87 72 79 62 249 1244.6500000000 77 249 45 34 1243.0000000000 1245.7900000000 2.7900000000 111 4633 1.0000000000 1 1 1244.6500000000 100.0000000000 34 100 82.9705882352 False False 65 74 106 81 108 69 81 93 83 72 98 76 115 113 90 78 90 69 98 79 91 61 69 74 92 70 57 119 55 83 87 60 85 80 250 1248.6400000000 77 250 95 49 1246.3800000000 1249.7500000000 3.3700000000 113 6692 1.0000000000 1 1 1248.6400000000 100.0000000000 49 100 179.8571428571 False False 70 90 207 233 201 216 141 79 221 289 172 223 123 209 111 193 96 92 157 117 73 191 107 341 199 213 222 217 106 302 156 202 131 156 246 209 251 276 260 77 281 76 216 168 113 159 204 200 221 251 1253.2000000000 77 251 55 55 1252.7600000000 1254.2200000000 1.4600000000 114 4367 23.0000000000 1 1 1253.2000000000 100.0000000000 55 100 5876.6181818181 False False 5817 11077 4465 8067 6775 5842 6565 1426 9005 588 5007 3221 1193 7787 1088 7551 5777 5760 4385 6757 1220 6797 9471 7467 8571 3759 9329 6268 6923 8385 7584 6955 9720 6602 4238 7797 5980 2728 7987 7090 8692 7014 7415 2964 9711 582 2961 2114 5681 5211 4853 7617 6636 3664 5075 252 1259.5100000000 77 252 68 49 1258.3200000000 1260.5000000000 2.1800000000 118 9619 1.0000000000 1 1 1259.5100000000 100.0000000000 49 100 204.3469387755 False False 229 276 429 134 134 224 149 379 183 354 136 189 366 95 327 158 153 162 136 110 343 246 159 171 506 145 278 147 105 76 217 164 299 354 96 125 117 187 149 247 173 86 304 185 224 233 111 83 160 253 1262.4000000000 77 253 51 50 1261.7600000000 1263.1100000000 1.3500000000 118 10369 1.0000000000 1 1 1262.4000000000 100.0000000000 50 100 1470.9600000000 False False 64 587 2881 1048 741 771 666 83 572 3883 111 717 877 600 2334 6570 1847 283 866 813 3804 752 1551 387 987 1033 2519 319 1932 118 2328 242 2849 4518 2228 749 1699 292 3985 879 448 2577 78 1154 930 469 633 1886 5131 757 254 1265.7600000000 77 254 9 8 1265.3600000000 1266.0300000000 0.6700000000 119 11740 1.0000000000 1 1 1265.7600000000 100.0000000000 8 100 77.2500000000 False False 60 73 64 79 91 82 76 93 255 1267.5700000000 77 255 16 11 1266.3900000000 1268.4600000000 2.0700000000 119 13076 1.0000000000 1 1 1267.5700000000 100.0000000000 11 100 76.4545454545 False False 71 79 54 95 81 95 70 83 86 63 64 256 1270.6100000000 77 256 9 9 1269.9500000000 1270.9200000000 0.9700000000 120 14415 1.0000000000 1 1 1270.6100000000 100.0000000000 9 100 82.6666666666 False False 74 76 89 66 90 76 86 80 107 257 1272.4200000000 77 257 97 53 1271.2300000000 1274.3500000000 3.1200000000 121 5699 1.0000000000 1 1 1272.4200000000 100.0000000000 53 100 234.6226415094 False False 175 212 251 311 236 268 271 361 139 154 51 89 327 68 180 164 136 164 367 380 556 351 487 153 362 172 239 321 325 207 333 292 213 331 210 142 422 209 311 205 362 92 284 138 63 95 170 190 250 196 196 94 160 258 1278.1900000000 77 258 17 16 1277.5000000000 1278.6500000000 1.1500000000 125 7326 1.0000000000 1 1 1278.1900000000 100.0000000000 16 100 75.3125000000 False False 59 65 64 86 62 96 69 80 62 87 61 90 91 66 68 99 259 1281.4100000000 77 259 19 17 1280.5600000000 1282.2100000000 1.6500000000 126 8785 1.0000000000 1 1 1281.4100000000 100.0000000000 17 100 68.2352941176 False False 72 54 55 68 80 67 59 79 65 66 74 62 71 52 83 81 72 260 1285.2300000000 77 260 56 36 1283.8700000000 1286.7000000000 2.8300000000 127 10205 1.0000000000 1 1 1285.2300000000 100.0000000000 36 100 81.1666666666 False False 72 87 97 67 93 74 85 73 114 84 97 69 92 69 74 94 91 67 74 95 80 58 77 56 92 77 71 53 129 99 85 104 61 73 60 79 261 1289.9600000000 77 261 55 52 1289.3800000000 1290.6700000000 1.2900000000 128 3946 0.8571428571 18 28 1289.9600000000 309.2428960292 52 100 699.2884615384 False False 694 1258 566 912 721 657 539 72 799 59 604 594 756 964 503 778 839 676 827 1027 918 886 635 1076 816 866 883 759 815 993 938 566 736 590 401 734 912 779 802 729 595 1142 84 495 116 410 553 529 764 747 628 621 262 1295.7000000000 77 262 77 53 1293.4700000000 1296.9700000000 3.5000000000 130 12309 1.0000000000 1 1 1295.7000000000 100.0000000000 53 100 1204.3396226415 False False 997 941 5986 348 538 1408 4062 878 71 443 121 79 895 303 7261 223 169 5661 67 1226 1510 824 2677 184 1054 188 837 546 3251 225 824 292 754 1367 2458 283 170 358 870 380 1366 169 797 69 136 96 4164 4076 662 498 193 124 751 263 1301.4200000000 77 263 88 47 1298.9600000000 1303.0100000000 4.0500000000 132 13625 1.0000000000 1 1 1301.4200000000 100.0000000000 47 100 142.5106382978 False False 123 208 117 89 99 78 186 59 71 234 72 82 99 80 230 185 128 110 118 163 139 258 117 106 69 119 153 123 76 100 87 118 229 113 92 93 72 238 210 72 255 78 725 92 110 131 192 264 1305.6800000000 77 264 14 12 1305.0600000000 1306.2100000000 1.1500000000 134 14908 1.0000000000 1 1 1305.6800000000 100.0000000000 12 100 76.5000000000 False False 87 86 66 74 53 104 73 70 75 61 69 100 37e8fffb-70da-4399-b724-476bd8715ef0 Succinic acid Acid (Dicarboxylic) M000074 101 C4H6O4 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) 110-15-6 ChEBI:15741 C00042 succinate 1f4c55c2-6f41-4b79-b994-aacdf9d87c19 Succinic acid (2TMS) A134001 101 C10H22O4Si2 40309-57-7 True False False 1 265 1309.2600000000 77 265 52 52 1308.9200000000 1309.7200000000 0.8000000000 136 1808 0.7500000000 9 24 1309.2200000000 408.4960769394 52 100 1082.4615384615 False False 975 1625 1092 802 962 1031 948 91 904 1153 2687 813 51 1000 733 1137 2166 858 74 1449 1061 718 954 2815 924 1401 1215 732 778 1346 945 978 534 806 594 2152 1163 1133 744 944 595 2499 923 1983 89 678 892 1035 923 958 2021 1204 266 1313.1900000000 77 266 42 27 1312.2700000000 1314.2400000000 1.9700000000 137 8058 1.0000000000 1 1 1313.1900000000 100.0000000000 27 100 110.0370370370 False False 108 76 92 67 75 70 70 141 160 84 80 126 101 305 85 93 54 51 83 69 82 89 95 391 183 64 77 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 267 1319.2800000000 77 267 50 49 1318.9000000000 1319.7900000000 0.8900000000 140 3075 0.9473684210 32 57 1319.2300000000 660.1457703285 49 100 1228.8571428571 False False 329 696 426 1326 953 1056 1591 1087 1201 1341 77 1111 1261 1568 1044 1607 1574 462 1316 1403 1510 1635 1379 1252 1730 1333 1211 1160 1895 1270 787 1288 378 1868 728 1686 1454 1427 1120 1730 1274 1698 1585 1268 677 1003 1589 1421 1429 268 1325.4600000000 77 268 20 18 1324.1600000000 1325.8800000000 1.7200000000 143 10891 1.0000000000 1 1 1325.4600000000 100.0000000000 18 100 73.3333333333 False False 75 59 64 82 64 89 92 64 70 77 55 107 78 64 68 79 72 61 269 1332.2900000000 77 269 65 55 1331.7100000000 1333.0300000000 1.3200000000 146 11613 1.0000000000 1 1 1332.2900000000 100.0000000000 55 100 418.8727272727 False False 370 432 611 400 332 541 662 209 351 249 365 512 188 516 329 449 788 247 494 795 452 347 327 398 421 463 405 440 327 342 470 421 411 307 243 407 593 611 317 460 437 292 285 497 410 232 381 162 719 701 415 382 420 476 227 270 1337.4100000000 77 270 107 49 1335.8900000000 1339.1000000000 3.2100000000 147 12960 1.0000000000 1 1 1337.4100000000 100.0000000000 49 100 122.9183673469 False False 159 111 152 88 113 118 114 102 150 52 130 82 168 146 149 120 101 116 113 87 161 112 179 89 93 163 135 105 119 79 130 148 178 98 141 111 97 208 102 72 158 82 171 158 109 89 106 177 82 271 1345.0800000000 77 271 67 51 1344.3000000000 1345.5900000000 1.2900000000 153 3511 2.0000000000 1 1 1345.0800000000 100.0000000000 51 100 387.4313725490 False False 114 217 187 480 350 517 326 387 485 664 447 92 469 322 504 551 410 116 91 265 340 274 803 351 610 364 412 435 481 258 316 238 573 219 674 419 446 416 488 206 715 415 51 845 168 364 83 262 510 578 451 272 1350.1100000000 77 272 63 54 1349.3500000000 1350.5900000000 1.2400000000 154 4244 31.0000000000 1 1 1350.1100000000 100.0000000000 54 100 888.8703703703 False False 447 808 1610 458 585 1532 2179 135 667 79 799 151 142 1687 112 866 3817 398 193 3670 88 550 731 928 1792 201 628 483 1056 746 1400 449 605 401 721 1521 873 1119 718 472 717 535 1426 215 587 284 147 2695 2643 687 756 581 137 772 273 1354.7400000000 77 273 24 18 1352.8600000000 1355.6200000000 2.7600000000 155 6548 1.0000000000 1 1 1354.7400000000 100.0000000000 18 100 82.8333333333 False False 70 93 125 84 93 86 118 53 76 104 64 70 73 63 62 65 103 89 274 1356.4300000000 77 274 7 7 1356.1600000000 1356.5100000000 0.3500000000 156 8548 1.0000000000 1 1 1356.4300000000 100.0000000000 7 100 86.8571428571 False False 88 92 111 66 84 87 80 275 1359.6200000000 77 275 24 18 1358.7200000000 1361.1200000000 2.4000000000 157 9826 1.0000000000 1 1 1359.6200000000 100.0000000000 18 100 74.2222222222 False False 65 64 65 85 75 69 53 130 58 65 93 74 65 90 62 56 96 71 276 1364.5800000000 77 276 54 35 1363.3200000000 1365.6900000000 2.3700000000 159 11065 1.0000000000 1 1 1364.5800000000 100.0000000000 35 100 99.7714285714 False False 98 102 88 92 85 56 74 116 86 118 52 173 106 80 147 122 87 112 101 77 64 84 78 109 84 102 110 73 88 144 92 207 100 85 100 277 1368.4800000000 77 277 92 47 1367.2400000000 1370.1100000000 2.8700000000 161 12246 1.0000000000 1 1 1368.4800000000 100.0000000000 47 100 136.5106382978 False False 153 320 234 91 91 119 149 65 109 63 120 84 238 82 234 122 52 305 101 126 123 111 137 230 127 108 130 111 108 156 129 175 169 69 70 109 74 104 62 89 143 288 227 214 108 82 105 278 1374.0500000000 77 278 85 55 1373.4000000000 1375.0300000000 1.6300000000 163 14030 1.0000000000 1 1 1374.0500000000 100.0000000000 55 100 325.9454545454 False False 378 425 278 479 286 221 392 147 292 193 384 354 94 360 302 499 429 419 331 590 259 298 389 321 287 388 386 416 312 251 279 399 349 361 241 313 436 341 288 300 250 286 210 412 426 120 277 176 493 334 470 240 206 290 270 279 1381.9400000000 77 279 25 21 1380.8400000000 1382.9900000000 2.1500000000 166 15215 1.0000000000 1 1 1381.9400000000 100.0000000000 21 100 74.3809523809 False False 81 61 76 75 73 73 65 87 69 90 95 72 65 58 83 69 71 65 109 58 67 f172da52-dc56-437b-a5e1-871d6803822c NA A141006 101 True False False 1 280 1390.2200000000 77 280 49 49 1389.9200000000 1390.7400000000 0.8200000000 171 4958 0.9655172413 10 29 1390.2400000000 384.3143721394 49 100 1357.1428571428 False False 888 1888 1341 966 1295 1047 1068 1009 59 1615 2156 1027 1172 845 1607 2556 1257 1516 1209 997 2475 2208 2259 1762 802 1190 1168 1772 1032 1458 975 1021 763 1703 1698 1325 971 1381 1042 2283 1609 1651 878 961 940 1285 1355 1802 1213 281 1394.7600000000 77 281 15 14 1394.2900000000 1395.3700000000 1.0800000000 174 7243 1.0000000000 1 1 1394.7600000000 100.0000000000 14 100 72.5000000000 False False 78 73 78 73 57 78 72 79 79 69 91 62 71 55 282 1396.2200000000 77 282 9 8 1395.7700000000 1396.5000000000 0.7300000000 175 9229 1.0000000000 1 1 1396.2200000000 100.0000000000 8 100 70.3750000000 False False 83 53 64 65 84 78 66 70 283 1400.6000000000 77 283 49 33 1399.3700000000 1401.6500000000 2.2800000000 178 10467 1.0000000000 1 1 1400.6000000000 100.0000000000 33 100 87.6666666666 False False 103 180 82 64 80 107 71 79 112 157 84 130 77 59 77 59 86 88 108 122 102 71 77 69 78 51 66 62 92 74 76 55 95 284 1405.7600000000 77 284 52 50 1405.1900000000 1406.1500000000 0.9600000000 180 4940 16.0000000000 1 1 1405.7600000000 100.0000000000 50 100 778.3000000000 False False 504 861 605 752 765 839 1059 63 1026 544 597 1138 921 1129 508 385 1273 824 1355 1157 958 644 1588 574 832 922 1062 690 1312 777 788 609 693 439 446 661 977 760 785 403 1226 447 73 791 952 459 831 670 420 821 011c13a9-2e87-47ba-8bfc-b4b403574ae9 D141181 A141013 101 True False False 1 285 1411.1200000000 77 285 48 48 1410.8000000000 1411.3800000000 0.5800000000 182 2886 0.9259259259 10 27 1411.1000000000 704.9896668473 48 100 1924.3125000000 False False 1057 1880 2447 1357 1563 2025 1887 1479 2093 2581 1905 2017 1560 2018 2497 2088 1704 1875 1354 3791 2703 3083 2236 1531 1391 2160 2572 1654 1686 1272 1865 1499 2259 2239 1667 1497 1943 1655 1989 2038 1921 1644 1827 973 1734 2276 1833 2042 286 1421.0300000000 77 286 53 49 1420.4200000000 1421.4600000000 1.0400000000 188 3448 0.9090909090 10 11 1421.0400000000 126.0248309294 49 100 922.5306122448 False False 222 441 374 1040 908 834 334 746 1194 2409 685 907 534 1323 2336 384 331 291 608 444 2988 841 1493 543 700 522 1334 331 1137 300 1160 191 1290 1060 1210 683 1103 390 2352 977 1719 110 537 339 258 789 1078 2668 756 287 1428.6200000000 77 287 53 36 1427.0500000000 1429.9800000000 2.9300000000 192 4878 1.0000000000 1 1 1428.6200000000 100.0000000000 36 100 78.6666666666 False False 88 73 64 106 86 76 78 75 86 60 92 72 69 103 74 72 71 86 64 93 74 85 75 93 73 62 70 76 83 92 75 74 84 82 66 80 288 1438.1300000000 77 288 41 27 1437.5100000000 1438.9400000000 1.4300000000 195 6614 1.0000000000 1 1 1438.1300000000 100.0000000000 27 100 87.8518518518 False False 79 72 64 84 105 101 88 93 55 85 108 82 64 67 83 82 80 112 74 72 79 102 190 91 105 76 79 289 1442.3400000000 77 289 98 50 1440.5700000000 1443.2200000000 2.6500000000 196 7977 1.0000000000 1 1 1442.3400000000 100.0000000000 50 100 112.6200000000 False False 145 131 161 89 116 134 88 130 76 112 120 79 128 88 192 183 95 89 121 109 105 96 97 107 131 101 125 91 65 174 173 114 97 169 122 79 81 69 107 118 111 83 119 144 124 101 65 122 98 57 290 1447.2400000000 77 290 95 49 1445.9400000000 1448.7200000000 2.7800000000 198 9917 1.0000000000 1 1 1447.2400000000 100.0000000000 49 100 136.3061224489 False False 80 156 106 152 142 167 167 82 110 136 182 105 100 113 143 162 164 120 104 163 174 158 146 146 129 117 111 198 117 93 131 95 214 140 148 126 173 102 174 166 132 79 114 107 92 180 155 178 130 291 1453.1700000000 77 291 10 10 1452.5400000000 1453.9300000000 1.3900000000 201 11154 1.0000000000 1 1 1453.1700000000 100.0000000000 10 100 70.8000000000 False False 65 73 67 92 76 89 62 68 52 64 292 1455.3000000000 77 292 44 29 1454.2600000000 1456.1500000000 1.8900000000 202 12363 1.0000000000 1 1 1455.3000000000 100.0000000000 29 100 88.7586206896 False False 101 66 81 82 65 92 64 101 62 104 113 159 86 93 87 98 61 67 83 94 84 92 64 89 153 66 113 69 85 293 1462.9300000000 77 293 50 50 1462.4500000000 1463.2900000000 0.8400000000 206 1047 63.0000000000 1 1 1462.9300000000 100.0000000000 50 100 9615.9800000000 False False 6558 12055 10284 9032 11631 10330 10108 12123 8195 12781 11986 8929 9586 9155 9786 16083 57 8229 10560 12672 16118 10829 15623 9481 8282 9131 13316 10280 7989 8347 8240 8561 5285 9149 7794 8056 10043 9164 9505 9629 14520 7618 51 9333 10676 6329 12426 7795 8038 9051 294 1470.8800000000 77 294 40 29 1469.9200000000 1471.7400000000 1.8200000000 210 15291 1.0000000000 1 1 1470.8800000000 100.0000000000 29 100 90.8275862068 False False 117 99 97 87 67 68 67 93 63 145 132 90 112 84 79 105 122 72 112 72 79 67 68 96 75 68 128 69 101 295 1475.7900000000 77 295 51 50 1475.4800000000 1476.4800000000 1.0000000000 211 654 75.0000000000 1 1 1475.7900000000 100.0000000000 50 100 4605.3000000000 False False 1675 3321 2624 3790 4565 4348 2630 2298 5130 11715 3324 86 2959 3173 6113 14034 4028 70 2182 3163 2479 3368 12442 3162 7336 4899 3230 3249 6046 2868 3831 1570 4008 1126 11453 6165 4673 2801 3950 2045 12134 3239 9715 3226 4167 2163 3344 5091 11087 4170 296 1485.7600000000 77 296 16 14 1484.6600000000 1486.4900000000 1.8300000000 215 7448 1.0000000000 1 1 1485.7600000000 100.0000000000 14 100 81.4285714285 False False 76 90 142 76 81 60 69 68 91 58 79 85 80 85 297 1489.9400000000 77 297 141 48 1488.2700000000 1491.6600000000 3.3900000000 217 8666 1.0000000000 1 1 1489.9400000000 100.0000000000 48 100 142.3541666666 False False 158 159 153 181 156 166 130 58 144 108 139 163 97 160 163 120 165 201 141 137 196 124 156 174 145 88 131 123 145 110 156 119 140 157 164 159 123 103 125 196 70 175 155 97 171 128 157 147 298 1500.0600000000 77 298 55 55 1499.6800000000 1500.3000000000 0.6200000000 221 10610 1.0000000000 1 1 1500.0600000000 100.0000000000 55 100 1307.3090909090 False False 1266 1504 1521 1359 1249 1266 1237 1093 1387 923 1131 1466 1056 1518 1277 1445 1445 1303 1604 1529 1295 1523 1201 1273 1473 1558 1366 1260 1402 1248 1015 1243 1320 1396 1218 1275 1448 1485 1224 1144 1450 1349 1261 1497 1303 859 1204 1217 1392 1435 1395 1063 1286 1194 1051 299 1505.9700000000 77 299 8 8 1505.5400000000 1506.5800000000 1.0400000000 225 11803 1.0000000000 1 1 1505.9700000000 100.0000000000 8 100 70.5000000000 False False 53 108 59 55 52 84 84 69 300 1508.1000000000 77 300 64 45 1507.0100000000 1509.3200000000 2.3100000000 226 3615 3.0000000000 1 1 1508.1000000000 100.0000000000 45 100 303.4666666666 False False 355 336 206 427 481 168 324 71 417 232 603 227 112 747 207 116 125 90 430 168 282 265 314 90 103 86 396 97 1451 285 173 316 346 223 163 163 377 69 786 615 117 207 477 136 277 301 1514.6800000000 77 301 67 38 1512.8400000000 1516.4500000000 3.6100000000 229 14143 1.0000000000 1 1 1514.6800000000 100.0000000000 38 100 96.3157894736 False False 69 102 92 78 121 90 81 109 61 78 66 65 197 112 68 69 84 178 104 61 97 131 80 90 61 138 62 65 168 108 98 79 61 93 81 105 135 123 302 1521.9500000000 77 302 80 50 1520.6400000000 1522.8400000000 2.2000000000 232 5136 1.0000000000 1 1 1521.9500000000 100.0000000000 50 100 317.8000000000 False False 122 183 145 454 316 323 280 136 295 386 424 314 119 310 273 439 706 345 130 201 130 416 238 515 127 346 327 413 378 89 420 206 572 374 467 266 400 240 472 244 167 527 155 389 453 171 306 377 457 347 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate 0929c255-892a-4196-b906-54a5d809fa72 Glutamic acid (2TMS) A154002 101 C11H25NO4Si2 True False False 1 303 1527.6200000000 77 303 48 48 1527.1800000000 1528.1200000000 0.9400000000 234 4162 0.6896551724 7 29 1527.6400000000 1253.2078811914 48 100 4739.0208333333 False False 2742 4710 1598 6844 6179 3929 2315 3900 5823 8251 3619 4265 1197 7765 10233 1659 2490 3510 4048 2856 7516 5043 7265 4652 4927 2931 6659 3119 7180 2789 5007 1755 2577 6768 7873 3968 6160 3133 9830 5686 4619 2247 2154 2773 4358 5583 8994 3974 304 1537.2900000000 77 304 68 38 1536.2300000000 1539.1100000000 2.8800000000 240 8030 1.0000000000 1 1 1537.2900000000 100.0000000000 38 100 101.8947368421 False False 105 362 117 79 88 77 75 122 101 89 99 73 83 122 128 91 62 72 103 96 100 84 102 86 133 110 104 75 81 79 100 70 102 79 184 65 83 91 305 1543.1600000000 77 305 74 49 1542.4500000000 1543.9600000000 1.5100000000 244 5003 5.0000000000 1 1 1543.1600000000 100.0000000000 49 100 231.1224489795 False False 217 330 247 178 278 221 221 279 109 305 258 155 248 143 226 294 229 365 273 205 217 341 201 207 262 216 124 304 257 180 162 149 209 254 200 230 162 185 190 463 237 273 185 185 302 199 189 250 211 306 1552.7200000000 77 306 56 50 1552.4000000000 1553.3500000000 0.9500000000 248 3989 6.0000000000 1 1 1552.7200000000 100.0000000000 50 100 383.8800000000 False False 455 822 543 320 449 303 529 274 304 337 474 118 421 372 322 199 504 65 787 441 529 442 331 446 309 516 385 514 351 478 308 418 406 411 267 187 328 414 281 387 236 496 166 494 441 454 367 310 181 302 307 1557.8600000000 77 307 64 49 1557.1300000000 1558.7300000000 1.6000000000 250 5907 0.2857142857 1 7 1557.8900000000 656.3175949028 49 100 334.2448979591 False False 261 664 213 388 298 286 185 302 366 457 229 275 74 528 637 59 81 604 258 350 163 464 363 469 387 351 213 388 239 429 278 362 240 179 535 431 322 424 257 644 331 286 173 97 297 294 419 600 228 308 1562.8100000000 77 308 22 19 1562.1900000000 1563.4100000000 1.2200000000 253 13687 1.0000000000 1 1 1562.8100000000 100.0000000000 19 100 79.4736842105 False False 59 108 84 71 82 76 90 85 67 109 70 70 65 67 86 99 72 80 70 309 1570.3600000000 77 309 53 52 1569.4100000000 1571.0400000000 1.6300000000 256 64 2.0000000000 1 1 1570.3600000000 100.0000000000 52 100 1051.3653846153 False False 586 1228 1013 571 612 1236 1219 67 1248 772 751 1016 1134 1569 728 1203 2222 65 565 2564 2255 1583 1143 1985 1111 895 1442 1445 947 2765 1162 855 1179 858 996 682 657 1191 926 972 975 1388 85 724 64 1239 877 490 970 974 586 881 310 1583.4300000000 77 310 53 38 1581.9300000000 1583.9200000000 1.9900000000 262 2571 9.0000000000 2 2 1583.4600000000 100.0000000000 38 100 901.4736842105 False False 977 2146 136 904 1714 89 62 1591 114 77 384 302 494 1413 1812 2597 1673 1288 202 1539 2012 234 335 1265 442 1657 191 362 494 1033 591 2004 88 1017 77 1895 852 193 311 1594.1000000000 77 311 38 29 1592.9800000000 1595.0700000000 2.0900000000 269 7517 1.0000000000 1 1 1594.1000000000 100.0000000000 29 100 82.4827586206 False False 53 90 72 93 111 65 75 69 113 88 68 74 91 103 53 130 72 68 82 65 69 89 67 78 72 114 94 91 83 312 1599.4100000000 77 312 52 48 1598.8100000000 1599.7200000000 0.9100000000 272 3918 4.0000000000 1 1 1599.4100000000 100.0000000000 48 100 735.3750000000 False False 463 600 927 802 711 709 517 533 996 739 765 581 497 836 917 536 695 494 521 499 785 785 986 862 723 631 762 576 1257 652 718 612 469 905 1153 794 958 580 1227 879 710 884 565 396 586 776 1153 576 313 1606.5800000000 77 313 85 43 1604.4900000000 1608.7300000000 4.2400000000 273 10069 1.0000000000 1 1 1606.5800000000 100.0000000000 43 100 100.3720930232 False False 68 370 67 80 64 97 75 115 81 139 140 64 121 100 56 85 82 80 67 63 81 82 133 126 64 72 140 101 82 160 105 107 103 98 76 103 66 96 75 112 101 126 93 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 314 1612.2600000000 77 314 49 48 1611.7900000000 1612.6300000000 0.8400000000 276 342 0.8461538461 25 52 1612.2600000000 553.9621046006 48 100 1456.4583333333 False False 323 847 1709 1280 791 1913 2122 1406 1099 1183 1786 1572 3196 1041 1086 3357 969 714 777 1865 2116 853 1724 1556 874 1685 1843 861 633 480 1778 549 4201 1647 840 1319 1263 1367 741 768 2004 2794 2686 402 1354 2291 917 1328 315 1616.7000000000 77 315 70 47 1615.9300000000 1618.2000000000 2.2700000000 277 13124 1.0000000000 1 1 1616.7000000000 100.0000000000 47 100 215.4893617021 False False 368 397 125 229 282 217 221 164 153 129 280 110 317 202 135 266 61 415 328 261 240 282 155 210 173 253 174 286 73 325 103 443 77 60 169 258 181 183 169 328 262 195 266 203 159 97 144 316 1620.5100000000 77 316 19 14 1619.9300000000 1621.4100000000 1.4800000000 278 14304 1.0000000000 1 1 1620.5100000000 100.0000000000 14 100 92.2142857142 False False 82 84 105 111 70 103 141 55 104 69 123 77 82 85 317 1622.6600000000 77 317 7 7 1622.3000000000 1622.9600000000 0.6600000000 279 3472 1.0000000000 1 1 1622.6600000000 100.0000000000 7 100 71.7142857142 False False 65 71 81 56 83 66 80 318 1631.4400000000 77 318 73 50 1629.8400000000 1632.5200000000 2.6800000000 284 3049 2.0000000000 1 1 1631.4400000000 100.0000000000 50 100 451.7400000000 False False 326 576 426 602 79 447 1031 124 548 685 756 222 618 318 148 539 57 658 640 165 181 561 353 383 380 126 754 625 300 169 753 576 151 453 207 75 597 213 231 715 767 1109 1220 581 455 661 87 57 118 764 319 1639.5900000000 77 319 15 14 1638.9500000000 1640.7800000000 1.8300000000 287 8237 1.0000000000 1 1 1639.5900000000 100.0000000000 14 100 65.5000000000 False False 68 73 62 56 82 59 58 70 70 70 62 58 64 65 320 1644.8700000000 77 320 56 48 1644.0300000000 1645.3100000000 1.2800000000 289 838 17.0000000000 1 1 1644.8700000000 100.0000000000 48 100 497.4791666666 False False 644 657 531 376 568 559 813 499 300 210 587 519 522 220 134 672 662 799 752 1107 191 453 310 627 367 790 323 523 329 695 583 571 172 199 276 668 409 751 158 711 86 635 624 578 910 390 98 321 321 1652.9800000000 77 321 106 53 1651.8300000000 1654.9100000000 3.0800000000 292 10716 1.0000000000 1 1 1652.9800000000 100.0000000000 53 100 108.3773584905 False False 84 153 124 96 89 121 103 68 166 87 108 115 92 106 127 116 73 149 102 115 87 150 73 101 78 119 106 98 102 78 117 118 131 105 132 102 92 110 85 108 110 98 69 113 117 116 114 138 146 113 108 97 119 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 322 1665.0400000000 77 322 49 48 1664.5600000000 1665.5300000000 0.9700000000 296 2415 0.8000000000 27 60 1665.0100000000 677.0659628722 48 100 1748.3125000000 False False 450 772 3581 1845 1409 2352 1534 1461 1535 1689 2004 1585 2357 1837 2241 2198 880 1119 906 1707 2465 1185 2906 3107 1448 1385 2502 700 1060 567 2790 533 3559 2277 1716 1709 1969 1626 1410 1237 2063 2467 2205 246 1544 2761 1990 1030 323 1681.2400000000 77 323 88 45 1679.3900000000 1682.3000000000 2.9100000000 304 13712 1.0000000000 1 1 1681.2400000000 100.0000000000 45 100 112.5777777777 False False 126 256 136 72 80 62 119 124 170 85 103 98 122 183 109 117 126 98 108 99 111 56 66 107 91 77 99 137 127 123 167 78 83 122 102 152 115 117 118 71 102 110 92 96 154 324 1689.9800000000 77 324 38 24 1688.7000000000 1691.6300000000 2.9300000000 309 14843 1.0000000000 1 1 1689.9800000000 100.0000000000 24 100 78.8333333333 False False 65 67 67 138 110 98 80 56 64 84 61 92 74 106 81 64 58 88 91 66 90 61 62 69 325 1694.5600000000 77 325 8 7 1694.2600000000 1695.1100000000 0.8500000000 311 5588 1.0000000000 1 1 1694.5600000000 100.0000000000 7 100 88.5714285714 False False 169 98 74 74 73 65 67 326 1698.7600000000 77 326 93 54 1697.6600000000 1699.9800000000 2.3200000000 315 7019 1.0000000000 1 1 1698.7600000000 100.0000000000 54 100 174.3148148148 False False 345 415 365 142 143 194 171 82 192 94 154 97 87 189 82 146 180 125 162 94 393 134 133 230 213 101 149 180 128 170 170 170 122 214 175 329 199 183 100 191 238 172 127 104 141 141 164 133 88 184 245 206 193 134 327 1702.5400000000 77 327 19 17 1701.8300000000 1702.9200000000 1.0900000000 316 8353 1.0000000000 1 1 1702.5400000000 100.0000000000 17 100 100.4117647058 False False 93 82 82 90 99 107 112 92 91 51 69 154 68 124 150 167 76 328 1707.7700000000 77 328 53 53 1707.5100000000 1708.1000000000 0.5900000000 319 3494 28.0000000000 1 1 1707.7700000000 100.0000000000 53 100 920.8867924528 False False 1038 1056 949 1013 990 825 1027 793 996 630 809 1064 638 1067 920 1005 986 1024 930 771 1039 981 864 587 982 924 922 1140 790 809 1045 1069 945 842 928 1019 938 680 1026 942 1077 890 948 910 696 966 933 980 868 901 949 862 824 329 1713.4900000000 77 329 33 26 1712.2800000000 1714.7200000000 2.4400000000 321 11355 1.0000000000 1 1 1713.4900000000 100.0000000000 26 100 80.0000000000 False False 93 82 77 67 100 86 96 64 120 99 90 73 59 53 57 75 71 59 67 123 73 68 78 81 79 90 330 1715.8600000000 77 330 16 15 1715.2200000000 1716.5800000000 1.3600000000 322 12577 1.0000000000 1 1 1715.8600000000 100.0000000000 15 100 75.9333333333 False False 84 51 85 100 110 53 78 67 79 77 71 58 61 87 78 331 1720.4300000000 77 331 87 44 1719.1800000000 1722.1100000000 2.9300000000 324 3135 1.0000000000 1 2 1720.3400000000 283.2976504145 44 100 132.2727272727 False False 137 200 108 119 138 110 170 75 134 170 188 133 117 70 115 132 160 125 258 57 108 71 230 188 104 124 244 79 171 164 128 92 112 79 99 141 184 83 131 123 75 139 116 119 332 1725.4200000000 77 332 64 36 1724.2500000000 1727.5900000000 3.3400000000 327 4424 1.0000000000 1 1 1725.4200000000 100.0000000000 36 100 92.4166666666 False False 70 176 106 85 61 70 75 91 105 68 100 88 102 111 71 90 159 78 84 167 101 74 117 54 100 103 83 78 79 106 69 91 72 85 88 70 333 1729.0900000000 77 333 7 7 1728.8400000000 1729.5400000000 0.7000000000 328 6229 1.0000000000 1 1 1729.0900000000 100.0000000000 7 100 75.5714285714 False False 67 101 62 88 81 55 75 334 1737.1600000000 77 334 102 48 1735.3500000000 1738.5500000000 3.2000000000 331 7742 1.0000000000 1 1 1737.1600000000 100.0000000000 48 100 146.0208333333 False False 186 240 236 137 83 144 153 174 105 154 191 158 151 149 167 145 233 109 151 109 78 155 194 175 134 171 162 138 112 157 140 159 102 73 119 112 150 97 131 167 150 140 142 192 73 161 107 143 335 1742.2500000000 77 335 7 7 1742.0200000000 1742.6200000000 0.6000000000 332 9536 1.0000000000 1 1 1742.2500000000 100.0000000000 7 100 59.2857142857 False False 72 52 52 52 70 58 59 336 1745.6000000000 77 336 63 47 1744.7200000000 1746.5000000000 1.7800000000 333 10926 1.0000000000 1 1 1745.6000000000 100.0000000000 47 100 285.9574468085 False False 295 322 275 307 317 321 414 247 127 214 340 340 179 236 233 314 327 300 514 177 209 226 299 412 257 349 441 245 303 381 271 222 292 274 313 268 325 284 271 236 227 238 143 350 315 243 247 337 1752.6700000000 77 337 75 49 1751.7900000000 1753.7800000000 1.9900000000 335 12175 1.0000000000 1 1 1752.6700000000 100.0000000000 49 100 113.9795918367 False False 182 335 148 88 83 110 99 99 59 109 95 110 71 91 113 98 108 89 90 138 232 54 268 92 87 103 77 65 118 97 192 79 173 79 69 61 93 73 176 106 92 65 110 108 220 90 92 92 107 881c34a3-a245-4cea-91cf-2174e1833943 D176099 A176024 101 True False False 1 338 1756.5600000000 77 338 54 50 1755.8000000000 1756.8900000000 1.0900000000 337 4559 0.2307692307 5 13 1756.5400000000 879.0076410314 50 100 434.2600000000 False False 627 842 588 398 491 406 595 522 191 184 644 76 559 521 268 138 487 1017 589 526 481 265 546 251 551 474 611 329 665 343 556 469 680 262 180 327 475 291 443 245 633 98 69 539 485 481 514 329 163 289 339 1765.5200000000 77 339 84 51 1764.0500000000 1766.8700000000 2.8200000000 339 9746 1.0000000000 1 2 1765.5200000000 390.4636919294 51 100 212.0588235294 False False 60 155 143 285 79 263 158 57 165 267 257 175 157 236 180 563 139 78 166 255 89 150 307 194 236 344 154 152 331 166 180 85 361 83 448 335 226 177 238 161 359 195 252 65 265 154 75 254 360 427 154 340 1775.0400000000 77 340 38 26 1772.9000000000 1776.2500000000 3.3500000000 340 5521 1.0000000000 1 1 1775.0400000000 100.0000000000 26 100 82.5769230769 False False 113 66 66 97 87 81 74 87 92 130 77 64 105 51 99 97 103 63 77 84 69 65 74 73 98 55 341 1783.0700000000 77 341 9 7 1782.5900000000 1783.5000000000 0.9100000000 342 7189 1.0000000000 1 1 1783.0700000000 100.0000000000 7 100 75.2857142857 False False 98 76 53 83 53 59 105 342 1784.2200000000 77 342 8 7 1783.8600000000 1784.6100000000 0.7500000000 342 8322 1.0000000000 1 1 1784.2200000000 100.0000000000 7 100 74.7142857142 False False 55 68 102 100 67 80 51 343 1789.6500000000 77 343 57 51 1788.9200000000 1790.7400000000 1.8200000000 345 2717 2.0000000000 2 2 1789.5600000000 105.4598089669 51 100 609.2941176470 False False 294 303 250 772 569 849 551 675 77 669 912 620 91 804 774 624 813 664 92 215 615 600 427 849 741 849 461 746 495 727 630 844 358 766 308 967 607 751 582 847 515 783 740 833 530 675 239 720 805 759 687 344 1800.0000000000 77 344 7 7 1799.8800000000 1800.2000000000 0.3200000000 347 11460 1.0000000000 1 1 1800.0000000000 100.0000000000 7 100 1606.5714285714 False False 1415 1612 1584 1645 1904 1533 1553 345 1802.2800000000 77 345 45 45 1801.6100000000 1802.8200000000 1.2100000000 347 2985 2.0000000000 1 1 1802.2800000000 100.0000000000 45 100 5095.0666666666 False False 2884 3996 6222 6373 3429 3207 9689 8365 5779 4995 3336 5942 10167 2138 6497 2052 2508 2652 9035 2622 6058 4848 2599 5802 6337 4088 4543 2853 3535 8912 5447 4669 4054 4217 2427 10269 4287 8056 2660 3330 4774 3893 8321 6847 4564 346 1811.5600000000 77 346 48 48 1811.2800000000 1812.3700000000 1.0900000000 348 227 7.0000000000 1 1 1811.5600000000 100.0000000000 48 100 7835.8333333333 False False 7936 7942 8065 7430 7892 7397 7925 8077 7220 8402 7737 7312 7921 6503 9912 7805 8029 7923 7809 8213 9188 7879 7108 8162 8169 7807 6502 7907 6853 7837 7314 8010 9102 6780 6908 7836 6781 8247 8897 8268 9287 7539 7868 8050 8246 6434 8608 7083 347 1815.5400000000 77 347 44 43 1814.0300000000 1816.2600000000 2.2300000000 348 211 3.5000000000 1 2 1815.5200000000 243.6382803608 43 100 6065.0000000000 False False 7582 991 7393 6726 6970 5952 7691 57 7975 76 4293 7336 6767 7661 6230 253 8114 437 8018 7672 3520 7778 7653 8249 6354 7946 5869 7664 6922 7539 6124 6231 7663 6092 7783 7918 75 6631 7350 7501 7338 6262 6139 348 1820.2600000000 77 348 22 16 1818.4800000000 1821.6100000000 3.1300000000 350 6370 1.0000000000 1 1 1820.2600000000 100.0000000000 16 100 80.4375000000 False False 95 81 91 56 74 79 83 69 77 74 66 93 80 117 79 73 349 1822.6600000000 77 349 14 14 1822.0300000000 1822.9800000000 0.9500000000 350 7854 1.0000000000 1 1 1822.6600000000 100.0000000000 14 100 80.2142857142 False False 56 88 80 93 69 85 78 103 69 75 102 72 77 76 350 1824.2300000000 77 350 17 13 1823.2900000000 1825.2700000000 1.9800000000 351 8966 1.0000000000 1 1 1824.2300000000 100.0000000000 13 100 76.3846153846 False False 83 64 93 83 79 81 74 81 65 61 52 98 79 351 1828.0200000000 77 351 34 24 1826.7500000000 1829.8400000000 3.0900000000 352 10375 1.0000000000 1 1 1828.0200000000 100.0000000000 24 100 80.7500000000 False False 85 96 73 77 63 73 59 91 83 102 90 63 74 55 82 92 90 92 74 97 106 72 82 67 352 1832.3000000000 77 352 24 19 1831.2600000000 1833.6100000000 2.3500000000 353 12055 1.0000000000 1 1 1832.3000000000 100.0000000000 19 100 76.0000000000 False False 93 76 56 84 113 67 64 60 75 90 92 73 77 76 60 85 98 54 51 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 353 1839.8100000000 77 353 49 48 1839.3300000000 1840.4300000000 1.1000000000 358 1898 0.7540983606 30 61 1839.8300000000 461.6095359904 48 100 1579.4583333333 False False 1172 2567 1551 1232 1964 1885 1600 1296 680 1247 2352 1785 1944 1446 1464 1790 1580 1772 1666 1333 1329 2090 1789 2680 1423 1678 1640 1881 1188 1771 1602 976 1158 1387 1628 1987 1933 1178 757 1890 1045 1525 2242 397 1822 2158 990 1344 354 1844.0200000000 77 354 17 15 1842.8900000000 1844.8900000000 2.0000000000 360 14650 1.0000000000 1 1 1844.0200000000 100.0000000000 15 100 78.6000000000 False False 77 104 82 74 94 82 90 66 88 78 72 68 74 62 68 355 1848.6600000000 77 355 71 50 1847.5000000000 1850.1700000000 2.6700000000 362 2184 4.0000000000 1 1 1848.6600000000 100.0000000000 50 100 383.8800000000 False False 547 1336 627 206 149 252 170 247 78 226 436 146 84 380 421 406 339 2355 526 238 220 618 160 276 313 251 224 334 486 131 618 214 554 648 162 229 379 276 190 576 298 60 470 383 178 477 179 378 421 322 356 1854.7000000000 77 356 73 43 1853.9700000000 1856.1900000000 2.2200000000 365 7098 1.0000000000 1 1 1854.7000000000 100.0000000000 43 100 148.7441860465 False False 116 193 123 181 220 91 183 189 99 58 221 183 121 94 208 221 238 96 206 93 128 204 165 157 192 163 134 214 132 166 83 158 80 151 59 164 86 123 238 119 132 118 96 357 1858.0600000000 77 357 61 39 1856.7400000000 1859.3700000000 2.6300000000 365 8468 1.0000000000 1 1 1858.0600000000 100.0000000000 39 100 272.0256410256 False False 256 769 169 163 167 101 443 146 325 162 1620 125 161 535 161 256 192 194 292 98 167 184 111 97 454 354 66 255 492 93 234 57 272 103 291 142 373 285 244 358 1866.2000000000 77 358 91 49 1864.7800000000 1867.1400000000 2.3600000000 370 9896 1.0000000000 1 1 1866.2000000000 100.0000000000 49 100 177.8775510204 False False 98 180 183 120 176 240 232 146 104 190 265 161 201 201 235 147 165 193 122 217 150 151 195 436 126 195 212 223 104 137 142 105 232 164 156 174 246 140 143 149 67 108 60 196 154 332 278 225 140 359 1869.8100000000 77 359 22 19 1868.6100000000 1870.6700000000 2.0600000000 371 10981 1.0000000000 1 1 1869.8100000000 100.0000000000 19 100 81.5263157894 False False 124 107 83 75 76 69 98 100 80 55 52 101 87 73 73 98 60 60 78 360 1874.7300000000 77 360 65 52 1874.0900000000 1875.4000000000 1.3100000000 372 734 0.1206896551 6 58 1874.7800000000 1231.4087417231 52 100 464.7115384615 False False 724 1313 731 356 304 368 312 81 490 142 412 294 60 226 420 395 377 456 112 2182 1396 301 273 562 313 385 587 424 368 376 1041 323 659 218 761 597 313 295 346 330 361 471 370 133 417 410 279 493 384 386 467 371 361 1882.7500000000 77 361 65 35 1881.0900000000 1884.1200000000 3.0300000000 373 14051 1.0000000000 1 1 1882.7500000000 100.0000000000 35 100 87.3428571428 False False 87 60 75 94 76 86 84 140 119 78 96 120 76 75 68 63 57 105 93 99 104 75 57 100 96 90 107 64 55 112 70 99 104 95 78 362 1888.5100000000 77 362 39 25 1887.2200000000 1890.3400000000 3.1200000000 376 15067 1.0000000000 1 1 1888.5100000000 100.0000000000 25 100 86.2000000000 False False 91 153 117 58 55 82 102 96 103 76 97 84 75 90 91 90 73 117 68 73 66 95 68 61 74 363 1895.4200000000 77 363 9 9 1894.7700000000 1895.6400000000 0.8700000000 380 5854 1.0000000000 1 1 1895.4200000000 100.0000000000 9 100 76.2222222222 False False 54 69 75 150 98 66 57 65 52 364 1900.1500000000 77 364 55 55 1899.8700000000 1900.4400000000 0.5700000000 382 5287 2.0000000000 1 1 1900.1500000000 100.0000000000 55 100 1687.3636363636 False False 1734 2305 1573 1914 1791 1782 1355 1264 1971 1244 1572 1537 1160 1746 1397 1639 1700 1573 1744 1638 1513 1827 1691 1736 1514 1889 1865 2049 1921 1209 1481 1971 1832 1963 1755 1876 1722 1829 1756 1721 2178 1975 1664 1377 1897 1125 1353 1282 2033 1714 1562 1692 2048 1644 1502 365 1908.1300000000 77 365 38 25 1906.6500000000 1909.2400000000 2.5900000000 385 5351 0.5000000000 4 4 1907.9500000000 113.0340515569 25 100 91.7200000000 False False 115 216 161 75 79 69 64 89 113 161 82 76 67 68 88 88 135 94 53 79 51 75 60 54 81 366 1912.9400000000 77 366 65 32 1911.6200000000 1915.2100000000 3.5900000000 386 10334 1.0000000000 1 1 1912.9400000000 100.0000000000 32 100 96.8125000000 False False 86 101 189 78 84 78 129 105 88 89 88 91 59 132 100 76 80 102 115 131 85 73 74 108 82 87 105 123 99 64 110 87 367 1916.7800000000 77 367 47 32 1915.8200000000 1918.1100000000 2.2900000000 387 2780 6.0000000000 1 1 1916.7800000000 100.0000000000 32 100 357.0937500000 False False 884 2164 554 96 369 96 175 151 121 747 61 150 73 305 291 419 407 1001 84 1003 60 62 360 78 280 136 108 109 801 74 115 93 368 1922.8400000000 77 368 12 10 1921.8700000000 1923.2100000000 1.3400000000 390 13320 1.0000000000 1 1 1922.8400000000 100.0000000000 10 100 82.5000000000 False False 84 84 91 70 75 82 90 83 76 90 369 1929.7900000000 77 369 77 48 1928.5900000000 1930.9000000000 2.3100000000 391 14555 1.0000000000 1 1 1929.7900000000 100.0000000000 48 100 245.0208333333 False False 190 334 169 191 259 285 185 160 126 339 273 238 236 256 345 234 282 284 203 305 274 288 278 324 241 166 265 211 305 213 243 179 270 179 341 137 284 174 262 231 238 243 338 87 211 352 266 267 370 1939.8800000000 77 370 48 48 1939.3100000000 1940.4600000000 1.1500000000 397 1403 28.0000000000 1 1 1939.8800000000 100.0000000000 48 100 5613.6041666666 False False 6695 7886 6046 4768 5908 5815 6873 7988 3224 2431 6600 5578 7630 4647 2243 8526 6202 8171 7712 8377 2149 8576 3504 6122 7213 7855 4315 8348 4967 6159 4855 6100 1852 4374 5194 7124 4727 7663 1806 7535 1691 5473 6127 6038 6187 3769 1543 4867 371 1944.0800000000 77 371 34 27 1943.6000000000 1945.1700000000 1.5700000000 398 6526 1.0000000000 1 1 1944.0800000000 100.0000000000 27 100 175.8888888888 False False 125 77 64 235 123 79 231 103 109 148 508 338 109 197 164 450 68 85 86 87 486 81 121 79 154 339 103 372 1954.0600000000 77 372 112 54 1952.0300000000 1955.4100000000 3.3800000000 400 8024 1.0000000000 1 1 1954.0600000000 100.0000000000 54 100 220.3333333333 False False 241 210 239 207 248 171 164 114 254 194 339 293 82 198 124 256 251 236 194 102 247 253 181 327 307 238 589 156 246 206 147 126 243 187 211 285 190 206 261 213 295 223 282 316 202 286 110 200 248 58 259 190 139 154 373 1962.3600000000 77 373 90 45 1960.6200000000 1964.0800000000 3.4600000000 403 9802 1.0000000000 1 1 1962.3600000000 100.0000000000 45 100 147.6888888888 False False 213 341 289 101 91 128 182 121 418 133 107 104 254 82 222 138 81 87 274 165 68 194 85 117 53 179 113 146 91 122 240 97 57 95 93 104 207 103 200 87 150 107 86 201 120 374 1969.5400000000 77 374 24 19 1968.5500000000 1970.7300000000 2.1800000000 405 10820 1.0000000000 1 2 1969.7300000000 116.3493420424 19 100 74.8947368421 False False 99 92 77 80 70 71 74 90 67 63 73 75 66 73 55 73 66 82 77 375 1977.2900000000 77 375 81 48 1976.3500000000 1979.2300000000 2.8800000000 407 12220 1.0000000000 1 1 1977.2900000000 100.0000000000 48 100 225.1041666666 False False 138 339 205 247 221 172 236 227 235 258 260 203 291 229 216 300 202 259 194 95 240 267 219 264 231 226 293 168 209 204 130 159 206 219 279 256 211 149 257 274 173 297 283 193 204 240 195 232 376 1986.6200000000 77 376 93 46 1984.4300000000 1988.5700000000 4.1400000000 411 13542 1.0000000000 1 1 1986.6200000000 100.0000000000 46 100 150.1086956521 False False 131 360 150 139 135 131 168 166 95 141 111 92 154 124 277 182 275 214 292 78 184 107 196 163 195 136 243 131 138 116 179 104 87 139 99 97 134 67 206 80 122 133 108 112 81 133 377 1997.4900000000 77 377 47 47 1997.0200000000 1997.9500000000 0.9300000000 413 477 9.3333333333 1 3 1997.4900000000 4542.0349751495 47 100 1995.9787234042 False False 3113 3419 1384 1751 1774 2294 2421 934 1856 2658 1950 1709 1699 2087 2353 3555 2460 2009 616 1943 2983 1609 2532 1553 2240 1630 2728 1967 2217 1838 2011 1769 1070 1695 1801 1445 1683 2078 2309 1242 1875 2204 2607 2112 1590 1486 1552 378 2009.8200000000 77 378 39 28 2008.5700000000 2011.1100000000 2.5400000000 418 6090 1.0000000000 1 1 2009.8200000000 100.0000000000 28 100 111.6785714285 False False 60 55 57 85 57 225 106 71 68 295 92 88 143 60 97 137 62 86 90 128 155 68 88 308 70 78 75 223 379 2016.9800000000 77 379 59 36 2015.8700000000 2017.8900000000 2.0200000000 420 7280 1.0000000000 1 1 2016.9800000000 100.0000000000 36 100 97.6944444444 False False 95 73 94 128 106 86 84 57 82 70 116 66 57 72 126 90 123 142 65 75 108 132 120 92 112 98 145 105 106 118 130 68 113 95 86 82 380 2027.2000000000 77 380 32 21 2025.4200000000 2028.5100000000 3.0900000000 423 8749 1.0000000000 1 1 2027.2000000000 100.0000000000 21 100 76.4761904761 False False 92 69 74 65 87 67 82 119 78 84 68 72 71 80 59 81 67 65 70 90 66 381 2035.5200000000 77 381 11 9 2035.1700000000 2036.6000000000 1.4300000000 426 10517 1.0000000000 1 1 2035.5200000000 100.0000000000 9 100 71.7777777777 False False 71 71 63 59 53 67 79 72 111 382 2044.2000000000 77 382 60 55 2043.7300000000 2044.6800000000 0.9500000000 429 3732 2.0000000000 1 2 2044.1800000000 103.0916476417 55 100 502.4363636363 False False 417 458 441 624 541 506 472 437 468 622 419 636 376 351 384 407 438 426 633 390 605 441 445 414 385 430 450 2167 519 496 404 472 395 437 468 456 431 495 476 465 504 558 461 462 436 755 582 471 437 475 306 504 452 444 490 383 2052.1800000000 77 383 8 8 2051.7000000000 2052.3700000000 0.6700000000 431 12918 1.0000000000 1 1 2052.1800000000 100.0000000000 8 100 75.3750000000 False False 73 86 68 66 53 76 92 89 384 2054.0300000000 77 384 11 10 2052.9600000000 2054.5500000000 1.5900000000 431 14235 1.0000000000 1 1 2054.0300000000 100.0000000000 10 100 74.6000000000 False False 75 64 98 63 58 85 72 96 73 62 385 2061.1800000000 77 385 18 15 2060.8400000000 2061.4600000000 0.6200000000 435 3573 1.0000000000 1 1 2061.1800000000 100.0000000000 15 100 92.3333333333 False False 71 118 100 95 84 110 85 63 91 136 81 107 75 90 79 386 2062.2800000000 77 386 14 14 2061.8600000000 2063.2700000000 1.4100000000 436 6785 1.0000000000 1 1 2062.2800000000 100.0000000000 14 100 82.5714285714 False False 94 80 69 68 89 108 76 72 77 86 107 78 52 100 387 2070.7900000000 77 387 48 48 2070.5000000000 2071.1400000000 0.6400000000 438 2804 0.8369565217 38 92 2070.8100000000 424.4073937622 48 100 959.7083333333 False False 922 1711 913 999 1050 897 1082 975 751 931 1029 875 1136 969 760 1225 869 1208 1055 1274 638 1128 995 1190 902 1051 936 1072 1037 631 945 851 576 897 1026 1002 930 835 725 1242 612 956 1063 862 984 765 714 870 388 2078.5100000000 77 388 48 48 2077.8700000000 2078.8800000000 1.0100000000 441 4023 22.5000000000 2 2 2078.4600000000 100.0000000000 48 100 4900.7500000000 False False 3486 5706 3110 4692 5085 4480 5784 5106 4926 4595 4697 5191 5973 5357 4140 5617 3026 5750 5969 6256 4222 5814 4468 5310 6395 5672 4841 6571 5114 4227 4790 3052 4349 4528 5447 5555 5252 5129 4039 5834 3612 5398 4738 2811 4613 4977 3642 5890 389 2089.9500000000 77 389 101 49 2088.1900000000 2091.8800000000 3.6900000000 445 10792 1.0000000000 1 1 2089.9500000000 100.0000000000 49 100 191.3877551020 False False 238 572 270 156 189 234 231 201 127 132 188 173 124 193 177 225 375 142 234 80 168 222 176 219 127 190 167 190 131 209 143 211 175 147 198 195 154 163 216 188 90 182 170 206 152 155 219 137 217 390 2097.0100000000 77 390 92 52 2095.5800000000 2098.3200000000 2.7400000000 446 12468 1.0000000000 1 1 2097.0100000000 100.0000000000 52 100 222.4038461538 False False 300 393 298 202 228 158 226 60 209 153 219 259 120 221 270 274 137 340 102 258 207 257 181 267 346 251 175 177 254 260 240 249 278 182 315 241 210 227 259 180 150 261 292 62 131 246 225 235 169 201 189 221 391 2112.4000000000 77 391 8 7 2111.7500000000 2112.8700000000 1.1200000000 450 13764 1.0000000000 1 1 2112.4000000000 100.0000000000 7 100 81.1428571428 False False 85 94 84 64 70 75 96 392 2130.2000000000 77 392 48 48 2129.7900000000 2130.9200000000 1.1300000000 456 2664 21.0000000000 1 1 2130.2000000000 100.0000000000 48 100 413.4583333333 False False 420 467 416 437 390 384 387 461 394 455 465 391 407 406 384 450 428 473 432 578 412 495 441 381 353 493 431 462 381 331 414 413 350 410 433 455 390 452 394 463 259 412 336 349 404 421 352 334 393 2136.5900000000 77 393 48 48 2136.1800000000 2137.3200000000 1.1400000000 457 1621 4.7500000000 3 4 2136.5000000000 100.8168838426 48 100 11831.1875000000 False False 12344 9055 12162 12247 11708 11888 11359 11444 13246 12188 11474 12336 11506 11382 13423 10928 10340 12093 10335 9108 13423 10589 12331 10793 12577 11895 10553 11242 11370 11960 12280 13125 12956 12350 12359 13022 12369 12921 12679 10902 9935 11689 10716 11603 12776 13455 13230 12231 394 2138.3400000000 77 394 7 7 2138.0800000000 2138.5500000000 0.4700000000 458 7318 1.0000000000 1 1 2138.3400000000 100.0000000000 7 100 6829.1428571428 False False 7715 7245 3343 6908 6728 8609 7256 395 2151.1000000000 77 395 112 53 2149.0800000000 2152.6700000000 3.5900000000 462 8950 1.0000000000 1 1 2151.1000000000 100.0000000000 53 100 190.0943396226 False False 169 361 245 179 154 233 201 222 93 146 115 233 80 261 254 103 167 172 59 287 260 196 307 109 302 522 262 191 175 203 191 229 196 180 182 163 181 206 232 185 189 104 164 78 87 99 133 226 173 216 91 95 214 396 2164.9200000000 77 396 40 27 2163.3400000000 2166.1500000000 2.8100000000 466 10195 1.0000000000 1 1 2164.9200000000 100.0000000000 27 100 91.1111111111 False False 65 102 118 70 89 77 96 94 152 87 76 93 74 112 126 78 66 73 112 66 105 96 88 70 92 56 127 397 2174.2400000000 77 397 40 30 2172.8800000000 2175.7500000000 2.8700000000 467 11739 1.0000000000 1 1 2174.2400000000 100.0000000000 30 100 78.7000000000 False False 69 99 66 107 113 66 70 70 86 76 98 119 64 115 87 73 71 76 91 55 70 62 76 84 71 55 63 77 63 69 398 2181.0700000000 77 398 11 10 2180.3300000000 2181.9500000000 1.6200000000 469 12926 1.0000000000 1 1 2181.0700000000 100.0000000000 10 100 71.6000000000 False False 68 71 71 87 72 88 69 58 57 75 399 2200.1400000000 77 399 56 55 2199.7900000000 2200.6300000000 0.8400000000 475 14396 1.0000000000 1 1 2200.1400000000 100.0000000000 55 100 1180.3272727272 False False 1142 1252 1182 1411 1042 1145 1088 1015 1330 1082 945 1205 870 1269 1089 1352 1205 1096 1311 1376 1218 1278 1317 1187 1251 1341 1316 1281 1279 794 883 1320 1210 1124 1175 1238 1400 1393 1139 1146 1364 1259 1317 1226 1093 1029 897 1069 1218 937 1395 1034 1359 1147 877 400 2207.5000000000 77 400 9 9 2206.9600000000 2207.9600000000 1.0000000000 476 4158 1.0000000000 1 1 2207.5000000000 100.0000000000 9 100 83.5555555555 False False 87 54 92 101 105 107 62 64 80 401 2216.2500000000 77 401 101 49 2214.2900000000 2217.6800000000 3.3900000000 477 6379 1.0000000000 1 2 2216.1000000000 217.5327922098 49 100 139.9795918367 False False 114 244 152 156 134 127 117 116 59 138 151 122 90 142 107 84 193 204 149 147 131 76 127 552 178 150 130 137 142 129 87 105 123 179 73 134 134 116 119 154 154 59 136 161 88 150 141 108 140 402 2223.3000000000 77 402 63 36 2221.8600000000 2225.0200000000 3.1600000000 478 8071 1.0000000000 1 1 2223.3000000000 100.0000000000 36 100 89.6944444444 False False 73 95 108 92 122 92 68 91 102 82 93 101 65 86 100 88 118 97 105 71 104 87 84 70 108 77 83 87 120 93 71 87 82 85 63 79 403 2240.5600000000 77 403 7 7 2240.4500000000 2240.6800000000 0.2300000000 483 3274 4.0000000000 1 1 2240.5600000000 100.0000000000 7 100 826.1428571428 False False 685 743 713 1005 1019 895 723 404 2243.2100000000 77 404 48 48 2242.6000000000 2244.0100000000 1.4100000000 483 3401 60.0000000000 1 1 2243.2100000000 100.0000000000 48 100 4298.7916666666 False False 3729 6676 4643 3889 4347 3741 4700 5056 3516 5631 4228 3623 4384 4063 4848 5833 5067 4563 4788 4818 5244 5997 4544 4365 3624 4062 4643 3482 4208 3053 4069 2964 4267 4052 4246 4549 3823 4326 4022 5254 3458 3296 3751 3522 4172 4140 3915 3151 405 2256.0600000000 77 405 18 15 2254.8300000000 2256.9900000000 2.1600000000 488 12096 1.0000000000 1 1 2256.0600000000 100.0000000000 15 100 81.9333333333 False False 127 73 87 76 75 75 88 71 68 82 63 93 71 83 97 406 2262.6000000000 77 406 73 45 2261.1800000000 2264.5300000000 3.3500000000 490 13587 1.0000000000 1 1 2262.6000000000 100.0000000000 45 100 140.2888888888 False False 255 107 105 85 157 109 112 460 132 135 88 90 326 79 134 81 135 152 258 114 126 89 117 100 115 239 130 181 126 195 81 348 115 89 88 119 93 84 130 123 80 107 151 86 87 407 2278.0400000000 77 407 50 50 2277.4100000000 2278.4800000000 1.0700000000 492 1573 23.0000000000 1 1 2278.0400000000 100.0000000000 50 100 10263.5800000000 False False 9915 8898 10715 11051 11806 10497 10542 11274 11619 10981 10832 11111 10754 10797 10373 10092 11268 11128 10752 9419 10668 10815 11392 11232 10835 11211 11064 10109 11029 9466 10783 10168 10183 11456 11234 10632 10985 11701 10441 10428 67 8753 85 11363 10627 9699 10848 10563 9717 11801 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 408 2283.8800000000 77 408 48 48 2283.1200000000 2284.5300000000 1.4100000000 493 2494 0.6338028169 33 71 2283.7700000000 439.9636896439 48 100 1334.6666666666 False False 1154 1806 1083 1161 1303 1313 1491 1327 1271 1313 1496 1326 1485 1192 783 1627 1317 1632 1295 2034 926 1648 1340 1715 1197 1491 1372 1462 1484 854 1349 1135 1138 1066 1253 1443 1516 1300 1059 1718 865 1615 1469 937 1465 1427 1076 1335 409 2290.0400000000 77 409 16 15 2289.2000000000 2290.6300000000 1.4300000000 497 7068 1.0000000000 1 1 2290.0400000000 100.0000000000 15 100 154.3333333333 False False 63 99 312 641 117 68 94 74 92 79 190 71 71 285 59 410 2292.0800000000 77 410 8 8 2291.7900000000 2292.4200000000 0.6300000000 498 8712 1.0000000000 1 1 2292.0800000000 100.0000000000 8 100 86.6250000000 False False 104 77 103 69 100 99 62 79 411 2293.5000000000 77 411 70 48 2292.7700000000 2295.1000000000 2.3300000000 499 10017 1.0000000000 1 1 2293.5000000000 100.0000000000 48 100 208.1666666666 False False 158 379 264 295 166 83 90 135 150 127 183 89 187 313 136 333 155 223 122 372 158 331 174 300 218 104 189 284 151 181 230 106 99 275 303 283 311 217 271 322 82 129 266 101 237 240 206 264 412 2300.6400000000 77 412 18 17 2300.2200000000 2301.0100000000 0.7900000000 500 11556 1.0000000000 1 1 2300.6400000000 100.0000000000 17 100 76.5294117647 False False 84 61 71 72 77 72 78 57 72 78 80 95 92 68 87 65 92 413 2304.8200000000 77 413 23 18 2304.1100000000 2305.6600000000 1.5500000000 501 12713 1.0000000000 1 1 2304.8200000000 100.0000000000 18 100 100.0000000000 False False 75 128 85 100 200 118 74 68 68 88 80 84 236 63 100 58 103 72 414 2320.5900000000 77 414 8 8 2320.2700000000 2320.9300000000 0.6600000000 504 14164 1.0000000000 1 1 2320.5900000000 100.0000000000 8 100 64.1250000000 False False 77 62 61 52 64 73 56 68 415 2326.6100000000 77 415 58 55 2326.0600000000 2327.0500000000 0.9900000000 505 2 4.0000000000 1 1 2326.6100000000 100.0000000000 55 100 1294.3454545454 False False 2171 1349 668 638 1734 707 347 91 4434 3422 1839 239 165 947 5532 695 2573 434 2222 814 912 3521 407 764 889 1042 1063 911 3681 987 104 1701 519 1987 179 1131 4153 737 673 264 603 271 844 266 678 688 599 1698 2052 715 325 1382 3738 412 272 416 2342.1900000000 77 416 45 29 2340.7100000000 2343.9500000000 3.2400000000 512 6421 1.0000000000 1 1 2342.1900000000 100.0000000000 29 100 89.0000000000 False False 110 61 87 79 61 92 118 81 109 70 88 113 56 106 97 121 98 80 91 77 74 56 83 87 106 117 68 101 94 417 2352.0100000000 77 417 53 48 2351.5200000000 2352.6200000000 1.1000000000 514 3655 7.0000000000 2 3 2352.0100000000 1408.2567486095 48 100 660.8750000000 False False 1072 1878 1823 485 595 459 606 603 608 479 746 474 489 487 385 616 1766 507 607 681 523 881 670 811 432 599 611 660 394 999 469 978 606 306 466 513 432 432 588 598 351 555 538 1053 459 600 362 470 418 2363.0100000000 77 418 9 9 2362.3300000000 2363.4300000000 1.1000000000 516 9154 1.0000000000 1 1 2363.0100000000 100.0000000000 9 100 76.0000000000 False False 83 79 81 79 68 54 80 86 74 419 2364.5400000000 77 419 12 12 2363.7500000000 2365.2400000000 1.4900000000 517 10715 1.0000000000 1 1 2364.5400000000 100.0000000000 12 100 79.3333333333 False False 81 69 86 95 74 93 91 76 96 65 67 59 420 2381.5400000000 77 420 80 42 2379.6300000000 2382.6700000000 3.0400000000 521 11914 1.0000000000 1 1 2381.5400000000 100.0000000000 42 100 95.8333333333 False False 95 179 75 59 86 65 97 90 78 80 102 129 107 118 108 106 142 111 67 107 63 97 121 100 112 114 71 97 63 85 84 82 63 123 94 92 112 96 97 77 95 86 421 2400.6300000000 77 421 88 43 2398.2100000000 2402.0500000000 3.8400000000 525 13413 1.0000000000 1 1 2400.6300000000 100.0000000000 43 100 120.1395348837 False False 209 116 121 86 74 128 137 90 98 143 102 119 83 84 187 91 240 152 118 137 100 162 160 131 102 105 143 150 101 86 93 75 135 121 148 69 163 85 109 131 104 96 82 422 2411.7300000000 77 422 31 21 2409.5800000000 2413.1100000000 3.5300000000 528 14580 1.0000000000 1 1 2411.7300000000 100.0000000000 21 100 84.0476190476 False False 68 86 109 88 85 89 126 57 71 90 121 87 80 97 66 70 94 59 90 67 65 423 2413.6600000000 77 423 7 7 2413.4800000000 2413.8400000000 0.3600000000 529 5449 1.0000000000 1 1 2413.6600000000 100.0000000000 7 100 74.7142857142 False False 87 61 72 78 78 70 77 424 2433.5500000000 77 424 78 42 2432.0700000000 2435.6200000000 3.5500000000 533 6928 1.0000000000 1 1 2433.5500000000 100.0000000000 42 100 97.8333333333 False False 123 162 187 103 94 118 125 137 79 82 80 100 87 107 162 116 87 62 71 102 105 126 108 103 99 96 97 106 64 89 80 65 70 77 117 52 69 101 80 73 81 67 425 2450.2400000000 77 425 15 14 2449.5400000000 2450.8900000000 1.3500000000 537 8564 1.0000000000 1 1 2450.2400000000 100.0000000000 14 100 77.2857142857 False False 95 99 112 73 62 75 66 68 60 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1.0000000000 1 1 2627.2000000000 100.0000000000 14 100 916.2857142857 False False 11846 81 63 67 68 89 65 124 83 52 53 61 113 63 438 2631.0000000000 77 438 15 13 2630.1500000000 2631.6100000000 1.4600000000 571 4953 1.0000000000 1 1 2631.0000000000 100.0000000000 13 100 80.6153846153 False False 79 56 100 60 83 51 90 117 71 77 110 93 61 439 2636.2700000000 77 439 7 7 2635.8300000000 2636.6200000000 0.7900000000 573 7000 1.0000000000 1 1 2636.2700000000 100.0000000000 7 100 73.5714285714 False False 77 85 57 61 64 111 60 440 2638.5400000000 77 440 17 16 2637.6100000000 2639.6400000000 2.0300000000 574 8317 1.0000000000 1 1 2638.5400000000 100.0000000000 16 100 69.0000000000 False False 90 72 67 56 100 70 63 68 55 62 95 67 65 61 57 56 441 2647.7600000000 77 441 10 10 2647.3900000000 2648.0400000000 0.6500000000 577 9897 1.0000000000 1 1 2647.7600000000 100.0000000000 10 100 75.4000000000 False False 64 86 66 71 86 73 87 67 71 83 442 2648.9500000000 77 442 19 16 2648.3500000000 2649.9900000000 1.6400000000 578 11121 1.0000000000 1 1 2648.9500000000 100.0000000000 16 100 83.9375000000 False False 52 121 103 78 69 72 69 83 101 73 92 89 74 95 64 108 443 2657.2600000000 77 443 86 48 2655.9400000000 2658.5000000000 2.5600000000 580 12662 1.0000000000 1 1 2657.2600000000 100.0000000000 48 100 188.3333333333 False False 92 326 225 87 233 189 280 132 169 163 165 118 184 118 202 176 296 260 154 281 184 117 115 187 182 287 156 198 124 217 239 246 187 110 149 236 94 246 169 241 80 183 213 204 340 153 175 158 444 2676.9200000000 77 444 68 33 2675.0000000000 2678.5400000000 3.5400000000 586 13794 1.0000000000 1 1 2676.9200000000 100.0000000000 33 100 98.9393939393 False False 163 124 78 80 126 104 103 81 73 90 74 88 171 176 93 100 84 96 122 82 73 78 84 94 75 63 150 93 95 89 69 87 107 445 2684.6600000000 77 445 56 37 2683.3000000000 2686.0400000000 2.7400000000 588 15302 1.0000000000 1 1 2684.6600000000 100.0000000000 37 100 97.8648648648 False False 120 102 90 96 90 100 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101 True False False 1 452 2798.6600000000 77 452 55 55 2798.2100000000 2799.2000000000 0.9900000000 617 425 0.7857142857 4 28 2798.7500000000 1804.4714106108 55 100 13188.9090909091 False False 12704 7789 14359 14408 11738 12101 11559 3919 15405 16992 11737 13210 7777 21060 2188 16663 20743 7771 23778 7060 13224 17475 12674 12934 16632 16918 18400 13722 20317 9611 6641 15305 18840 12134 4941 19114 16484 17192 10928 9838 14143 15203 16111 12410 10548 16007 12366 2545 11741 11006 5575 20317 20780 13985 6368 453 2817.5500000000 77 453 64 49 2815.8200000000 2818.7100000000 2.8900000000 620 4734 1.0000000000 1 1 2817.5500000000 100.0000000000 49 100 468.8367346938 False False 966 437 229 153 663 174 64 1348 1236 560 514 707 308 1198 97 948 176 365 865 147 234 508 844 409 244 1107 427 64 587 193 577 62 488 1128 300 368 146 221 78 289 301 155 253 560 276 515 1280 133 71 454 2819.8000000000 77 454 8 7 2819.4500000000 2820.0900000000 0.6400000000 622 6737 1.0000000000 1 1 2819.8000000000 100.0000000000 7 100 91.8571428571 False False 112 104 70 82 65 112 98 455 2826.4400000000 77 455 74 52 2825.2000000000 2827.8700000000 2.6700000000 625 8198 1.0000000000 1 1 2826.4400000000 100.0000000000 52 100 351.2884615384 False False 571 250 180 233 558 109 245 86 418 893 195 80 518 256 286 781 71 957 137 326 211 452 341 590 344 631 349 517 254 139 359 449 268 676 737 420 277 74 96 75 66 70 538 440 183 153 650 356 93 352 674 283 456 2828.5200000000 77 456 7 7 2828.2000000000 2828.8000000000 0.6000000000 627 9659 1.0000000000 1 1 2828.5200000000 100.0000000000 7 100 111.2857142857 False False 203 81 167 67 138 58 65 457 2845.5500000000 77 457 29 22 2843.7600000000 2846.8000000000 3.0400000000 630 11033 1.0000000000 1 1 2845.5500000000 100.0000000000 22 100 79.7272727272 False False 106 75 76 64 72 77 65 70 99 91 97 75 53 77 64 164 85 70 77 58 71 68 458 2847.7400000000 77 458 13 10 2847.2000000000 2848.5300000000 1.3300000000 631 12406 1.0000000000 1 1 2847.7400000000 100.0000000000 10 100 98.5000000000 False False 100 61 113 123 85 72 100 107 128 96 459 2869.2800000000 77 459 78 47 2867.1000000000 2870.6800000000 3.5800000000 637 13695 1.0000000000 1 1 2869.2800000000 100.0000000000 47 100 262.7021276595 False False 399 135 160 173 254 118 441 590 190 74 325 145 115 569 71 642 104 209 291 249 213 314 464 293 119 394 196 249 251 284 323 631 308 266 81 135 73 367 359 235 125 377 243 73 153 391 176 460 2903.4400000000 77 460 22 19 2902.6400000000 2904.0500000000 1.4100000000 644 15014 1.0000000000 1 1 2903.4400000000 100.0000000000 19 100 82.5789473684 False False 70 70 63 67 84 75 83 103 81 56 128 139 83 94 64 79 80 76 74 461 2905.3500000000 77 461 8 8 2905.1400000000 2905.8000000000 0.6600000000 645 6033 1.0000000000 1 1 2905.3500000000 100.0000000000 8 100 79.1250000000 False False 73 71 85 88 87 69 76 84 462 2931.2600000000 77 462 14 13 2930.6400000000 2931.8400000000 1.2000000000 649 7432 1.0000000000 1 1 2931.2600000000 100.0000000000 13 100 88.5384615384 False False 107 127 113 80 102 95 82 65 68 79 90 90 53 463 2932.5200000000 77 463 12 11 2932.1500000000 2932.8000000000 0.6500000000 649 9024 1.0000000000 1 1 2932.5200000000 100.0000000000 11 100 99.0909090909 False False 162 104 106 156 69 74 100 75 79 89 76 464 3072.0800000000 77 464 62 43 3070.7600000000 3073.4900000000 2.7300000000 670 2133 2.0000000000 1 1 3072.0800000000 100.0000000000 43 100 137.6046511627 False False 168 278 142 69 137 165 175 100 109 145 86 161 156 139 104 184 183 61 136 104 178 110 190 148 112 139 121 196 140 154 110 144 144 175 136 123 87 123 113 128 157 116 71 465 3200.0000000000 77 465 62 38 3198.2800000000 3201.5400000000 3.2600000000 712 11735 1.0000000000 1 1 3200.0000000000 100.0000000000 38 100 111.7368421052 False False 96 77 150 122 94 100 61 149 110 95 80 145 141 120 81 122 122 155 93 102 163 110 137 102 88 122 82 184 64 96 218 71 65 126 55 160 120 68 466 3323.8600000000 77 466 80 47 3322.5200000000 3325.7200000000 3.2000000000 754 2931 2.0000000000 1 1 3323.8600000000 100.0000000000 47 100 173.5106382978 False False 221 244 216 105 137 212 188 222 98 122 100 151 162 126 236 179 205 228 151 327 116 214 87 231 97 161 158 166 59 139 155 200 172 191 139 262 172 300 104 149 136 129 117 334 206 225 106 467 955.1600000000 78 467 91 46 953.4400000000 957.8100000000 4.3700000000 1 14408 1.0000000000 1 1 955.1600000000 100.0000000000 46 100 265.8478260869 False False 232 225 446 370 395 769 91 156 446 138 98 99 325 423 307 87 339 352 265 291 449 266 274 234 293 370 363 183 110 151 440 116 201 346 285 342 415 120 74 71 263 85 298 148 388 90 468 959.7000000000 78 468 55 55 959.4800000000 960.6700000000 1.1900000000 3 4589 3.0000000000 1 1 959.7000000000 100.0000000000 55 100 5747.3818181818 False False 15653 27671 59463 3597 3461 2507 2118 576 2877 1549 2319 3641 588 3360 1124 2986 2508 3627 3366 1796 2508 39022 3743 3486 2920 3572 3507 3684 4713 3225 2894 3179 3787 4362 10313 3371 17173 2620 2292 3477 3501 3076 2677 2753 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980.3300000000 78 472 78 55 978.3300000000 982.3100000000 3.9800000000 9 3925 0.4285714285 1 7 980.6900000000 435.4444336803 55 100 1097.1818181818 False False 1723 120 866 1096 1522 914 773 1009 1150 1485 979 1056 1220 1275 1363 1149 832 1430 768 196 1824 1296 1454 1516 1375 927 1628 1258 1650 1392 1168 1232 1651 1257 1513 1164 790 601 1047 1164 1279 1097 1515 840 1421 1095 702 1299 115 358 98 1294 1169 639 591 473 983.7200000000 78 473 25 20 982.9700000000 984.5200000000 1.5500000000 9 12381 1.0000000000 1 1 983.7200000000 100.0000000000 20 100 244.3500000000 False False 75 1655 67 84 87 70 226 67 73 69 97 82 77 65 101 136 1629 73 79 75 474 987.3100000000 78 474 105 46 985.0000000000 989.3700000000 4.3700000000 11 13689 1.0000000000 1 1 987.3100000000 100.0000000000 46 100 87.3695652173 False False 79 86 74 96 97 79 114 109 79 84 77 54 85 124 72 73 108 76 115 105 93 53 85 78 88 77 107 101 57 78 88 88 81 86 86 71 54 145 93 88 66 87 107 102 84 90 475 995.2000000000 78 475 199 53 989.9500000000 997.9600000000 8.0100000000 16 14990 1.0000000000 1 1 995.2000000000 100.0000000000 53 100 114.9622641509 False False 125 85 81 134 101 115 75 147 165 132 124 81 105 93 92 105 137 93 93 95 125 187 169 78 147 159 140 122 97 82 128 90 97 68 163 95 63 138 74 153 154 132 87 117 159 93 77 87 118 153 140 123 100 476 999.8800000000 78 476 90 49 998.3800000000 1001.2100000000 2.8300000000 17 5822 1.0000000000 1 1 999.8800000000 100.0000000000 49 100 114.3265306122 False False 102 178 88 109 134 113 75 117 62 122 86 81 178 143 130 117 127 99 78 128 104 153 148 124 120 126 102 127 90 174 108 103 104 69 133 78 136 119 96 100 159 122 84 101 101 172 93 128 61 477 1002.1400000000 78 477 7 7 1001.8400000000 1002.3700000000 0.5300000000 18 7409 1.0000000000 1 1 1002.1400000000 100.0000000000 7 100 75.5714285714 False False 60 92 80 72 74 83 68 478 1004.0300000000 78 478 19 16 1003.2200000000 1004.5700000000 1.3500000000 19 8852 1.0000000000 1 1 1004.0300000000 100.0000000000 16 100 76.3750000000 False False 64 57 110 79 93 61 71 63 58 71 97 63 78 111 82 64 479 1007.1400000000 78 479 78 44 1004.9100000000 1008.9900000000 4.0800000000 20 10199 1.0000000000 1 1 1007.1400000000 100.0000000000 44 100 84.8409090909 False False 103 79 83 89 90 86 84 101 73 117 91 69 72 92 51 81 94 82 77 109 83 88 71 88 86 71 79 93 89 61 72 103 88 73 103 87 72 88 95 64 68 122 97 69 480 1009.8200000000 78 480 16 14 1009.3000000000 1010.9200000000 1.6200000000 21 11575 1.0000000000 1 1 1009.8200000000 100.0000000000 14 100 71.2142857142 False False 51 74 67 64 76 65 101 72 75 60 64 79 70 79 481 1020.0300000000 78 481 292 55 1012.8300000000 1026.7300000000 13.9000000000 25 12866 1.0000000000 1 1 1020.0300000000 100.0000000000 55 100 381.2727272727 False False 422 703 287 630 633 737 295 89 285 227 216 366 137 391 123 478 530 305 604 629 216 483 321 274 285 488 311 284 314 211 462 321 437 581 535 646 337 243 153 560 569 457 317 381 669 137 218 142 206 504 334 437 322 290 438 482 1027.6700000000 78 482 9 9 1027.1500000000 1028.1700000000 1.0200000000 27 14168 1.0000000000 1 1 1027.6700000000 100.0000000000 9 100 75.6666666666 False False 62 79 77 77 69 54 78 83 102 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 483 1031.5100000000 78 483 55 55 1031.2900000000 1032.3900000000 1.1000000000 29 3799 0.8846153846 2 26 1031.5000000000 3918.9082405575 55 100 11018.1454545455 False False 11611 18217 6047 14990 14232 8805 6117 2740 11470 4416 6213 17734 2670 14547 2630 13831 6249 16033 17649 5497 5680 12932 13342 13635 7267 17216 16367 16835 13700 13445 9647 15414 13906 14616 13820 10628 6932 7896 8810 15789 14325 16502 11450 13164 14988 3376 12525 1973 5075 6120 7431 13939 15574 11548 8433 484 1039.5600000000 78 484 34 27 1037.7500000000 1041.5700000000 3.8200000000 31 6493 1.0000000000 1 1 1039.5600000000 100.0000000000 27 100 71.3333333333 False False 78 64 73 62 81 71 64 58 52 59 62 74 71 107 64 81 73 59 106 66 73 72 76 79 76 59 66 485 1045.0200000000 78 485 68 42 1044.2900000000 1046.4600000000 2.1700000000 33 7996 1.0000000000 1 1 1045.0200000000 100.0000000000 42 100 147.2857142857 False False 74 255 120 79 81 100 136 270 97 205 103 272 233 87 81 78 82 274 125 306 186 109 234 111 272 103 85 74 95 150 227 116 189 80 218 144 196 60 92 126 116 145 486 1046.9200000000 78 486 8 8 1046.7700000000 1047.0600000000 0.2900000000 35 9449 1.0000000000 1 1 1046.9200000000 100.0000000000 8 100 77.0000000000 False False 60 72 78 82 80 65 87 92 487 1048.0400000000 78 487 11 11 1047.4500000000 1048.3600000000 0.9100000000 35 10850 1.0000000000 1 1 1048.0400000000 100.0000000000 11 100 75.3636363636 False False 68 52 73 66 83 73 73 74 108 79 80 488 1049.6500000000 78 488 24 19 1048.7000000000 1051.0600000000 2.3600000000 36 12185 1.0000000000 1 1 1049.6500000000 100.0000000000 19 100 78.2631578947 False False 90 64 90 62 79 67 58 88 98 60 102 67 68 80 74 85 93 61 101 489 1053.3800000000 78 489 11 9 1052.9800000000 1053.9500000000 0.9700000000 37 13507 1.0000000000 1 1 1053.3800000000 100.0000000000 9 100 81.0000000000 False False 150 93 70 66 61 78 59 81 71 490 1056.3800000000 78 490 89 41 1054.2700000000 1059.9600000000 5.6900000000 38 14810 1.0000000000 1 1 1056.3800000000 100.0000000000 41 100 88.5609756097 False False 68 75 68 88 74 92 76 74 78 112 69 72 90 93 154 105 125 88 60 68 57 91 102 91 65 130 106 76 84 89 112 91 105 95 60 76 91 69 70 111 131 491 1061.6100000000 78 491 17 17 1060.6400000000 1062.2500000000 1.6100000000 39 5540 1.0000000000 1 1 1061.6100000000 100.0000000000 17 100 67.4705882352 False False 69 84 63 82 82 71 56 76 65 80 74 61 62 57 52 53 60 492 1066.0500000000 78 492 17 16 1065.4000000000 1066.8500000000 1.4500000000 41 7208 1.0000000000 1 1 1066.0500000000 100.0000000000 16 100 68.9375000000 False False 74 69 58 71 72 88 80 64 72 57 77 63 64 56 76 62 493 1068.3100000000 78 493 23 18 1067.2600000000 1069.2300000000 1.9700000000 41 8663 1.0000000000 1 1 1068.3100000000 100.0000000000 18 100 69.5000000000 False False 80 59 57 54 85 71 84 75 76 78 64 64 66 74 83 64 66 51 494 1070.1400000000 78 494 10 10 1069.8600000000 1070.5800000000 0.7200000000 43 10086 1.0000000000 1 1 1070.1400000000 100.0000000000 10 100 70.6000000000 False False 76 61 70 66 83 67 77 65 59 82 495 1071.6200000000 78 495 17 15 1070.9600000000 1072.6400000000 1.6800000000 44 11462 1.0000000000 1 1 1071.6200000000 100.0000000000 15 100 74.0666666666 False False 67 86 95 58 78 88 67 63 75 72 87 79 71 61 64 496 1078.5200000000 78 496 11 11 1078.2200000000 1078.7600000000 0.5400000000 46 12877 1.0000000000 1 1 1078.5200000000 100.0000000000 11 100 89.8181818181 False False 69 85 78 53 74 67 86 81 180 133 82 497 1079.8400000000 78 497 21 17 1079.1600000000 1080.8200000000 1.6600000000 46 11538 1.0000000000 1 2 1079.1000000000 106.1950999444 17 100 73.2352941176 False False 61 73 64 65 63 119 78 75 55 111 67 83 61 72 59 71 68 498 1084.7600000000 78 498 53 53 1084.1700000000 1086.3100000000 2.1400000000 48 3150 7.5000000000 1 2 1084.7500000000 182.6854507626 53 100 573.8490566037 False False 582 385 1009 496 417 962 694 342 471 372 763 409 301 943 609 1142 415 363 448 761 595 464 432 706 421 416 466 501 335 782 443 532 457 448 1085 1016 1093 456 452 457 466 346 367 434 822 557 581 781 486 477 535 363 758 499 1088.5000000000 78 499 45 40 1087.5700000000 1089.9900000000 2.4200000000 48 4681 2.0000000000 1 1 1088.5000000000 100.0000000000 40 100 267.4000000000 False False 186 356 360 71 308 317 371 145 352 277 102 375 383 84 57 320 327 309 96 342 402 181 336 304 306 275 338 318 314 341 210 223 308 357 261 65 256 274 172 317 500 1098.8600000000 78 500 12 12 1097.8300000000 1099.1600000000 1.3300000000 54 7856 1.0000000000 1 1 1098.8600000000 100.0000000000 12 100 66.4166666666 False False 53 54 54 84 55 73 57 64 81 91 71 60 501 1103.3400000000 78 501 8 8 1102.8200000000 1103.4500000000 0.6300000000 55 9301 1.0000000000 1 1 1103.3400000000 100.0000000000 8 100 67.3750000000 False False 77 66 74 65 70 68 58 61 502 1105.5700000000 78 502 8 8 1105.0500000000 1105.9300000000 0.8800000000 57 10703 1.0000000000 1 1 1105.5700000000 100.0000000000 8 100 74.6250000000 False False 62 74 69 103 56 98 63 72 503 1106.9200000000 78 503 8 8 1106.4600000000 1107.3200000000 0.8600000000 58 12061 1.0000000000 1 1 1106.9200000000 100.0000000000 8 100 73.6250000000 False False 77 63 51 84 103 65 86 60 504 1108.5600000000 78 504 24 18 1107.6300000000 1109.7400000000 2.1100000000 58 13392 1.0000000000 1 1 1108.5600000000 100.0000000000 18 100 74.7222222222 False False 62 63 71 70 96 77 68 74 76 111 54 74 72 71 51 72 59 124 505 1111.0300000000 78 505 25 20 1110.0500000000 1112.1800000000 2.1300000000 59 14725 1.0000000000 1 1 1111.0300000000 100.0000000000 20 100 80.1000000000 False False 56 95 63 221 69 66 92 59 59 80 76 87 54 59 88 70 71 74 80 83 506 1114.4300000000 78 506 7 7 1114.3400000000 1114.7300000000 0.3900000000 61 5413 1.0000000000 1 1 1114.4300000000 100.0000000000 7 100 69.7142857142 False False 70 77 74 75 72 69 51 507 1116.9800000000 78 507 35 24 1115.6200000000 1118.4100000000 2.7900000000 63 7079 1.0000000000 1 2 1117.1400000000 104.1422833861 24 100 95.4583333333 False False 95 64 70 109 65 155 57 141 108 81 68 75 63 116 79 160 72 92 154 68 82 64 73 180 508 1122.4000000000 78 508 7 7 1121.9600000000 1122.4700000000 0.5100000000 64 8545 1.0000000000 1 1 1122.4000000000 100.0000000000 7 100 69.5714285714 False False 63 79 86 66 64 69 60 509 1123.8600000000 78 509 7 7 1123.3600000000 1124.3100000000 0.9500000000 65 9990 1.0000000000 1 1 1123.8600000000 100.0000000000 7 100 66.0000000000 False False 63 77 62 60 67 60 73 510 1131.4300000000 78 510 88 50 1129.5200000000 1133.2400000000 3.7200000000 70 11367 1.0000000000 1 1 1131.4300000000 100.0000000000 50 100 158.0400000000 False False 79 172 62 89 275 106 227 90 181 471 188 163 212 138 201 245 113 132 186 98 78 58 103 99 87 113 125 274 61 62 154 130 171 303 130 136 93 64 75 129 159 113 241 193 244 214 316 112 170 267 511 1140.5200000000 78 511 66 55 1139.3000000000 1142.1000000000 2.8000000000 71 12747 1.0000000000 1 1 1140.5200000000 100.0000000000 55 100 364.2181818181 False False 424 466 254 462 348 378 346 106 357 185 286 500 143 449 234 361 406 438 480 435 295 291 310 431 254 501 489 512 349 371 347 472 435 440 396 334 433 424 298 443 475 340 388 343 443 149 346 90 309 420 280 421 487 340 318 512 1145.9000000000 78 512 25 20 1145.0000000000 1147.1300000000 2.1300000000 72 14038 1.0000000000 1 1 1145.9000000000 100.0000000000 20 100 70.5000000000 False False 72 98 66 84 74 70 69 64 55 62 84 65 72 65 63 72 59 63 78 75 513 1152.2800000000 78 513 32 21 1150.9000000000 1153.8700000000 2.9700000000 74 15279 1.0000000000 1 1 1152.2800000000 100.0000000000 21 100 81.8095238095 False False 111 95 69 59 89 62 107 108 85 64 69 77 99 85 83 106 82 69 73 65 61 514 1157.9200000000 78 514 64 51 1157.2600000000 1159.0100000000 1.7500000000 77 2148 1.0000000000 1 1 1157.9200000000 100.0000000000 51 100 234.8235294117 False False 223 303 154 256 229 270 179 90 240 90 260 319 268 294 286 279 267 125 257 275 243 150 285 255 284 222 240 241 244 245 270 217 249 183 214 165 269 259 305 228 238 285 190 85 284 240 172 258 291 259 242 515 1167.0100000000 78 515 36 36 1166.3100000000 1167.9200000000 1.6100000000 80 7939 1.0000000000 2 7 1167.0300000000 529.6937197730 36 100 2712.5555555555 False False 2707 2605 2710 2784 2878 2778 2147 2996 3229 2691 2836 2916 2220 2965 1987 2909 2739 3048 2264 2627 2365 2995 2604 2843 2278 2588 2964 2828 3157 2981 2688 2886 2539 3108 2885 1907 516 1178.5200000000 78 516 51 48 1177.9500000000 1179.4900000000 1.5400000000 86 3790 2.0000000000 1 1 1178.5200000000 100.0000000000 48 100 608.0833333333 False False 1146 856 774 702 763 345 634 64 954 226 167 716 395 459 368 110 886 1165 1104 1006 155 1272 245 850 813 928 245 1160 371 767 600 929 168 115 543 975 447 1090 184 1020 59 202 425 463 996 658 239 429 517 1184.9200000000 78 517 24 21 1183.8300000000 1185.6700000000 1.8400000000 88 11876 1.0000000000 1 1 1184.9200000000 100.0000000000 21 100 72.7619047619 False False 76 68 95 55 71 67 77 87 74 54 78 54 67 104 67 77 79 60 74 65 79 518 1189.0600000000 78 518 9 9 1188.6700000000 1189.2900000000 0.6200000000 89 10674 1.0000000000 1 1 1189.0600000000 100.0000000000 9 100 68.2222222222 False False 76 67 70 77 59 58 82 55 70 519 1191.0400000000 78 519 9 9 1190.4100000000 1191.7500000000 1.3400000000 89 14540 1.0000000000 1 1 1191.0400000000 100.0000000000 9 100 66.0000000000 False False 55 103 53 66 63 60 73 61 60 520 1195.7400000000 78 520 91 55 1194.8200000000 1197.0500000000 2.2300000000 91 13370 1.0000000000 1 1 1195.7400000000 100.0000000000 55 100 202.0181818181 False False 114 78 238 222 122 230 158 136 164 165 184 246 135 158 133 168 199 194 665 196 159 125 120 158 184 352 139 257 148 168 189 268 220 177 159 247 172 323 424 175 184 210 186 227 120 201 220 168 166 209 153 244 220 329 205 521 1200.0500000000 78 521 66 54 1199.4800000000 1200.7500000000 1.2700000000 93 6870 1.0000000000 1 1 1200.0500000000 100.0000000000 54 100 302.9074074074 False False 341 323 345 350 248 314 207 294 341 335 197 178 319 377 294 349 287 216 297 225 329 368 339 281 391 316 380 320 387 266 221 344 388 276 289 303 405 253 286 209 381 321 410 315 323 248 285 229 198 333 335 287 299 205 522 1234.6100000000 78 522 22 11 1233.8500000000 1235.0300000000 1.1800000000 108 5363 1.0000000000 1 1 1234.6100000000 100.0000000000 11 100 176.5454545454 False False 246 183 177 227 123 278 107 142 272 119 68 523 1236.0400000000 78 523 60 50 1235.3700000000 1236.8000000000 1.4300000000 108 9780 1.0000000000 1 1 1236.0400000000 100.0000000000 50 100 271.8400000000 False False 242 87 352 235 228 234 268 374 226 259 239 323 259 264 276 390 327 178 169 286 164 339 341 348 360 324 136 353 272 283 166 336 231 556 388 237 286 302 324 236 251 263 342 238 146 213 309 287 269 76 524 1246.7200000000 78 524 81 47 1245.8600000000 1247.7200000000 1.8600000000 113 8503 1.0000000000 1 1 1246.7200000000 100.0000000000 47 100 102.5531914893 False False 108 119 94 92 104 119 213 97 77 86 108 109 77 122 123 78 95 97 113 111 125 134 76 92 136 75 80 68 122 130 93 145 92 102 97 54 97 214 64 78 62 73 68 114 103 105 79 525 1253.1900000000 78 525 56 52 1252.4900000000 1254.2300000000 1.7400000000 114 4366 6.0000000000 1 1 1253.1900000000 100.0000000000 52 100 494.8076923076 False False 442 724 372 693 485 486 488 126 692 410 318 683 574 457 484 408 511 121 587 761 530 619 309 706 504 515 632 589 542 777 508 332 670 463 241 643 603 670 550 582 222 806 57 308 152 450 467 400 665 588 327 481 526 1259.3900000000 78 526 16 15 1258.6200000000 1260.1400000000 1.5200000000 118 11323 1.0000000000 1 1 1259.3900000000 100.0000000000 15 100 71.6000000000 False False 92 76 55 62 60 61 86 70 61 90 63 76 82 87 53 527 1262.3100000000 78 527 56 41 1261.7000000000 1263.1700000000 1.4700000000 118 15033 1.0000000000 1 1 1262.3100000000 100.0000000000 41 100 209.3414634146 False False 94 277 110 143 113 246 465 65 98 91 191 790 219 64 103 98 384 73 292 158 122 227 79 211 235 285 503 308 72 203 141 457 102 338 72 72 115 126 214 540 87 528 1272.0900000000 78 528 41 27 1271.1500000000 1273.3200000000 2.1700000000 121 13867 1.0000000000 1 1 1272.0900000000 100.0000000000 27 100 85.5555555555 False False 95 89 68 89 67 72 110 89 118 90 93 95 71 87 100 87 125 77 75 109 91 56 90 55 71 66 75 529 1280.2200000000 78 529 27 21 1278.8400000000 1281.2800000000 2.4400000000 126 7528 1.0000000000 1 1 1280.2200000000 100.0000000000 21 100 72.0000000000 False False 80 76 85 57 71 80 72 65 82 59 90 68 63 80 84 63 63 66 72 71 65 530 1290.1200000000 78 530 52 34 1289.0400000000 1291.2800000000 2.2400000000 128 8989 1.0000000000 1 1 1290.1200000000 100.0000000000 34 100 81.5294117647 False False 126 93 101 88 62 70 75 77 84 72 107 82 67 99 104 86 88 84 99 84 71 68 80 83 99 79 82 57 85 61 77 52 66 64 531 1296.2100000000 78 531 63 38 1294.8300000000 1297.5600000000 2.7300000000 130 1996 0.5714285714 7 7 1296.3000000000 102.0570807734 38 100 255.5789473684 False False 145 201 999 82 99 219 575 121 117 89 77 1111 828 233 274 149 397 164 65 124 81 447 104 144 240 418 60 82 116 68 218 113 55 665 554 105 73 100 3ddb011e-f3a6-45b6-a2d2-77b2a6e8936e Nicotinic acid Acid (N-heterocycle) M000457 101 C6H5NO2 InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) 59-67-6 ChEBI:15940 C00253 nicotinate 2213962b-6eee-49b2-b678-169c6a1ee3f4 Nicotinic acid (1TMS) A133004 101 C9H13NO2Si 25436-37-7 True False False 1 532 1302.4500000000 78 532 59 55 1301.7200000000 1302.9100000000 1.1900000000 132 11781 1.0000000000 3 4 1302.4300000000 110.9177246864 55 100 470.3090909090 False False 601 722 344 522 453 354 586 329 382 83 508 536 288 534 521 480 587 534 88 745 454 505 477 520 278 720 647 589 353 448 512 460 521 522 535 422 698 626 344 445 522 454 239 469 643 71 396 461 627 678 692 128 415 364 435 533 1309.3800000000 78 533 41 34 1308.2800000000 1310.3500000000 2.0700000000 136 8256 1.0000000000 1 3 1309.3800000000 173.2571446293 34 100 89.5000000000 False False 68 115 58 71 71 69 60 103 162 72 130 81 87 73 168 70 108 83 91 76 64 52 131 102 113 60 68 89 124 117 68 66 98 75 534 1319.3600000000 78 534 68 39 1318.2000000000 1320.0900000000 1.8900000000 140 14440 1.0000000000 1 1 1319.3600000000 100.0000000000 39 100 101.4615384615 False False 76 98 98 123 60 93 75 115 121 87 128 108 85 81 109 141 63 107 118 77 110 65 113 131 111 149 127 82 119 96 99 90 122 99 115 97 97 84 88 535 1330.9800000000 78 535 109 48 1329.5500000000 1332.5300000000 2.9800000000 146 13261 1.0000000000 1 1 1330.9800000000 100.0000000000 48 100 98.1250000000 False False 62 108 88 113 89 92 121 71 88 133 83 121 65 80 85 135 110 112 87 76 88 82 95 87 69 96 93 123 101 128 93 92 91 87 78 106 116 86 124 161 129 86 73 100 83 85 112 127 536 1345.1000000000 78 536 23 18 1344.6200000000 1346.3900000000 1.7700000000 153 6726 1.0000000000 1 2 1345.2600000000 101.0322033978 18 100 85.7222222222 False False 64 69 78 81 141 57 97 86 113 73 74 59 99 110 79 113 80 70 537 1350.2300000000 78 537 44 29 1348.9500000000 1351.3500000000 2.4000000000 154 4238 3.0000000000 1 1 1350.2300000000 100.0000000000 29 100 111.6551724137 False False 58 103 60 143 147 74 57 63 131 82 301 279 92 118 97 61 105 101 77 125 102 83 72 77 60 181 229 93 67 538 1370.4300000000 78 538 7 7 1370.1800000000 1370.6700000000 0.4900000000 162 9661 1.0000000000 1 1 1370.4300000000 100.0000000000 7 100 64.1428571428 False False 70 54 71 63 74 58 59 539 1374.1300000000 78 539 72 44 1373.1100000000 1375.4900000000 2.3800000000 163 8381 1.0000000000 1 1 1374.1300000000 100.0000000000 44 100 85.2045454545 False False 63 104 60 99 92 78 63 74 105 95 76 97 121 92 77 61 106 101 73 102 97 83 68 86 75 70 79 89 75 72 92 66 79 75 80 113 103 84 73 143 80 90 79 59 540 1390.0400000000 78 540 78 42 1388.6500000000 1390.8800000000 2.2300000000 171 12395 1.0000000000 1 1 1390.0400000000 100.0000000000 42 100 112.0476190476 False False 157 101 80 122 97 89 119 170 144 64 96 66 92 163 106 146 107 97 138 110 160 100 92 94 122 110 124 85 94 124 70 120 102 124 129 93 115 96 100 135 147 106 541 1405.7400000000 78 541 39 28 1404.5700000000 1406.2000000000 1.6300000000 180 4938 2.0000000000 1 1 1405.7400000000 100.0000000000 28 100 82.6071428571 False False 68 62 55 80 67 79 79 53 121 78 114 123 81 82 63 119 65 71 100 62 75 55 121 60 70 101 68 141 542 1410.9900000000 78 542 67 44 1410.1300000000 1411.8900000000 1.7600000000 182 15013 1.0000000000 1 1 1410.9900000000 100.0000000000 44 100 100.5227272727 False False 83 107 135 80 104 103 136 143 98 119 71 92 115 111 92 90 99 201 127 164 112 69 87 68 122 89 102 64 67 95 94 134 100 87 99 84 104 84 108 76 65 94 71 78 543 1420.9800000000 78 543 40 28 1420.1600000000 1421.7200000000 1.5600000000 188 13851 1.0000000000 1 1 1420.9800000000 100.0000000000 28 100 113.8571428571 False False 92 97 73 98 222 63 103 209 64 219 83 119 97 92 103 89 79 75 93 126 63 98 235 103 130 78 93 192 544 1442.3200000000 78 544 12 11 1441.6100000000 1442.8400000000 1.2300000000 196 7420 1.0000000000 1 1 1442.3200000000 100.0000000000 11 100 66.3636363636 False False 61 68 69 79 54 64 80 58 64 73 60 545 1455.4100000000 78 545 36 29 1454.8400000000 1456.1500000000 1.3100000000 202 5960 1.0000000000 1 1 1455.4100000000 100.0000000000 29 100 78.0000000000 False False 85 63 56 99 78 73 60 70 53 93 78 59 113 81 64 101 110 69 68 85 97 70 60 58 82 82 89 113 53 546 1462.9800000000 78 546 49 48 1462.4800000000 1463.4700000000 0.9900000000 206 1032 23.0000000000 1 1 1462.9800000000 100.0000000000 48 100 574.1041666666 False False 399 731 630 526 716 633 622 723 391 771 766 553 495 537 576 846 381 575 817 722 645 868 598 470 380 680 569 454 423 461 537 274 576 507 465 629 543 549 488 865 452 541 686 355 804 471 379 478 547 1471.3800000000 78 547 63 52 1470.9300000000 1472.5500000000 1.6200000000 210 11593 1.0000000000 1 1 1471.3800000000 100.0000000000 52 100 338.8653846153 False False 270 498 231 335 368 334 324 307 117 228 443 81 470 96 387 470 409 422 437 90 335 408 398 276 413 497 484 405 329 308 327 406 352 286 366 329 401 273 397 315 468 362 245 349 227 355 472 208 375 409 258 271 548 1475.9300000000 78 548 55 48 1475.4300000000 1476.8100000000 1.3800000000 211 628 4.0000000000 1 1 1475.9300000000 100.0000000000 48 100 399.7291666666 False False 138 235 181 320 343 333 196 143 416 1106 247 92 159 245 559 1325 339 131 266 155 272 1196 206 658 377 249 175 551 246 352 366 62 1087 571 363 149 305 84 1134 248 886 212 272 154 244 470 1054 315 549 1490.2000000000 78 549 70 48 1489.4900000000 1490.8500000000 1.3600000000 217 14286 1.0000000000 1 1 1490.2000000000 100.0000000000 48 100 230.6666666666 False False 167 311 191 252 220 237 285 239 208 193 260 253 341 237 232 180 194 202 176 293 236 250 309 269 221 202 269 277 203 149 276 176 252 316 248 207 263 245 159 214 161 224 256 137 251 280 179 172 550 1500.1200000000 78 550 70 55 1499.6100000000 1500.7300000000 1.1200000000 221 13113 1.0000000000 1 1 1500.1200000000 100.0000000000 55 100 276.9272727272 False False 292 296 291 307 212 299 274 224 285 251 224 270 242 292 286 290 353 296 295 335 221 284 264 263 273 367 317 261 284 231 183 322 264 300 248 290 323 310 257 230 310 273 223 320 295 194 263 305 298 295 267 262 328 282 210 551 1522.7400000000 78 551 79 51 1521.6200000000 1523.5700000000 1.9500000000 232 6563 1.0000000000 1 1 1522.7400000000 100.0000000000 51 100 227.6470588235 False False 105 229 284 183 213 334 155 96 307 141 270 183 60 163 146 245 468 174 240 260 178 327 227 167 224 453 246 256 221 178 178 207 273 123 337 378 299 266 266 240 214 139 60 266 119 232 87 227 281 390 295 552 1527.8200000000 78 552 55 45 1527.2400000000 1528.3000000000 1.0600000000 234 4161 1.4000000000 3 5 1527.7200000000 113.1906256212 45 100 273.8000000000 False False 151 207 383 370 219 85 188 358 575 202 231 426 611 74 140 135 224 96 398 314 436 225 283 152 364 187 431 114 280 94 136 376 438 221 340 158 558 356 277 75 175 236 284 517 221 553 1552.6000000000 78 553 7 7 1552.1100000000 1552.8500000000 0.7400000000 248 9492 1.0000000000 1 1 1552.6000000000 100.0000000000 7 100 72.0000000000 False False 76 64 63 70 101 68 62 554 1557.5600000000 78 554 16 15 1557.0800000000 1557.7700000000 0.6900000000 250 8210 1.0000000000 1 1 1557.5600000000 100.0000000000 15 100 86.3333333333 False False 74 67 61 75 95 123 102 82 85 78 67 128 74 73 111 555 1558.2100000000 78 555 9 9 1558.0800000000 1558.6100000000 0.5300000000 250 5907 0.2857142857 7 7 1557.8900000000 100.0000000000 9 100 74.0000000000 False False 54 78 86 64 60 64 97 63 100 556 1561.9400000000 78 556 45 29 1560.9100000000 1562.6500000000 1.7400000000 253 11049 1.0000000000 1 1 1561.9400000000 100.0000000000 29 100 97.1034482758 False False 68 144 154 66 87 75 88 65 83 93 120 111 87 69 102 75 63 102 77 145 77 95 124 104 125 106 100 143 68 557 1569.9000000000 78 557 72 50 1568.6800000000 1570.9800000000 2.3000000000 256 14809 1.0000000000 1 1 1569.9000000000 100.0000000000 50 100 214.0000000000 False False 166 275 210 214 223 180 186 238 144 249 176 217 278 194 337 265 96 210 317 216 118 242 281 275 191 173 237 203 317 236 189 249 187 255 181 272 225 226 225 154 232 58 148 235 215 97 200 279 237 172 558 1574.2400000000 78 558 40 24 1573.5200000000 1574.8200000000 1.3000000000 257 13674 1.0000000000 1 1 1574.2400000000 100.0000000000 24 100 95.6666666666 False False 89 68 89 102 115 66 71 117 86 98 151 64 81 98 104 84 97 124 134 67 135 65 100 91 559 1583.5000000000 78 559 36 35 1582.7800000000 1583.9200000000 1.1400000000 262 2562 1.4444444444 2 9 1583.5000000000 462.3358201222 35 100 555.2857142857 False False 603 1218 67 444 949 934 66 182 155 328 665 1064 1470 965 715 111 864 1128 112 164 788 237 974 94 122 208 307 544 274 1233 576 70 1221 444 139 560 1599.5300000000 78 560 51 34 1598.4800000000 1600.6700000000 2.1900000000 272 5788 1.0000000000 1 1 1599.5300000000 100.0000000000 34 100 80.5882352941 False False 81 90 66 63 98 112 76 57 76 101 84 71 58 95 76 72 69 89 109 69 73 94 133 67 68 97 86 69 55 93 59 66 74 94 561 1612.2200000000 78 561 65 37 1611.3800000000 1613.4600000000 2.0800000000 276 382 3.0000000000 1 1 1612.2200000000 100.0000000000 37 100 106.2972972972 False False 129 88 128 132 145 106 62 86 97 107 74 79 193 79 96 157 95 109 78 120 100 63 105 121 229 107 67 94 85 81 71 118 127 138 104 82 81 562 1616.7500000000 78 562 68 41 1615.9800000000 1617.5000000000 1.5200000000 277 8939 1.0000000000 1 1 1616.7500000000 100.0000000000 41 100 108.1951219512 False False 140 207 93 68 130 112 100 96 83 71 108 98 98 83 142 128 138 122 63 103 82 93 138 141 85 125 83 140 93 151 80 90 98 102 154 117 99 110 89 86 97 563 1631.4300000000 78 563 59 41 1630.8200000000 1632.4700000000 1.6500000000 284 10366 1.0000000000 1 1 1631.4300000000 100.0000000000 41 100 162.1463414634 False False 71 188 106 144 147 263 176 264 180 130 175 96 90 173 143 227 168 138 127 157 206 109 97 86 267 110 77 144 103 217 92 59 185 220 367 313 183 195 160 67 228 564 1644.7900000000 78 564 47 30 1643.8500000000 1645.8300000000 1.9800000000 289 14253 1.0000000000 2 2 1644.8300000000 100.0000000000 30 100 85.0333333333 False False 96 83 78 54 74 68 76 59 65 106 109 86 96 143 75 75 61 97 57 74 52 99 87 82 106 110 83 107 90 103 565 1665.1300000000 78 565 62 45 1664.4300000000 1666.0200000000 1.5900000000 296 2432 2.0000000000 1 1 1665.1300000000 100.0000000000 45 100 158.9777777777 False False 59 327 141 157 206 134 125 129 166 146 111 242 136 269 221 85 73 66 167 165 85 262 250 121 174 174 83 90 274 82 218 138 190 152 177 178 150 131 195 202 116 110 183 188 106 566 1707.8400000000 78 566 89 50 1706.8800000000 1708.5900000000 1.7100000000 319 6492 1.0000000000 1 1 1707.8400000000 100.0000000000 50 100 99.9400000000 False False 81 140 98 84 93 117 93 96 113 101 78 70 127 128 81 92 112 111 102 122 102 86 98 121 108 111 58 99 97 77 93 100 92 56 98 102 104 124 148 103 122 59 82 73 119 107 111 88 88 132 881c34a3-a245-4cea-91cf-2174e1833943 D176099 A176024 101 True False False 1 567 1756.3200000000 78 567 23 17 1755.9700000000 1757.1300000000 1.1600000000 337 4559 0.2307692307 11 13 1756.5400000000 114.5029735450 17 100 81.0000000000 False False 63 120 74 72 128 63 83 76 88 95 63 106 76 69 60 71 70 568 1789.7100000000 78 568 60 38 1788.6800000000 1790.7400000000 2.0600000000 345 9431 1.0000000000 1 1 1789.7100000000 100.0000000000 38 100 97.5263157894 False False 91 68 133 120 87 92 140 67 99 89 96 115 130 76 80 68 116 88 93 76 100 91 97 150 92 113 106 61 85 90 106 112 92 62 97 146 110 72 569 1800.1300000000 78 569 82 55 1799.5100000000 1802.0200000000 2.5100000000 347 8149 1.0000000000 1 1 1800.1300000000 100.0000000000 55 100 417.2727272727 False False 515 384 314 548 206 391 462 482 378 584 217 275 507 338 602 493 513 387 380 383 633 271 482 487 415 366 421 395 350 314 218 534 463 422 376 436 582 397 507 398 549 441 478 304 354 566 293 478 411 432 333 341 367 442 335 570 1803.5600000000 78 570 36 35 1802.9700000000 1804.2800000000 1.3100000000 347 12189 1.0000000000 1 1 1803.5600000000 100.0000000000 35 100 147.0285714285 False False 52 337 141 156 81 80 175 166 288 219 61 179 152 361 70 160 303 170 156 194 197 140 82 71 55 81 136 182 80 127 156 136 61 75 66 571 1811.5300000000 78 571 47 47 1811.2200000000 1812.3100000000 1.0900000000 348 233 3.0000000000 1 1 1811.5300000000 100.0000000000 47 100 1214.6382978723 False False 1237 1248 1297 1221 1206 1180 1238 1292 990 1146 1275 1188 1273 984 1556 1271 1240 1269 1230 1321 1282 1222 900 1328 1254 1239 1033 1249 1106 1194 1152 1249 1368 1061 1011 1192 1084 1303 1462 1255 1171 1245 1301 1298 1042 1327 1098 572 1815.5800000000 78 572 44 41 1814.1800000000 1816.8900000000 2.7100000000 348 314 2.0000000000 1 1 1815.5800000000 100.0000000000 41 100 1323.5365853658 False False 1524 163 1621 1316 1372 1297 1424 1514 617 1308 1249 1418 1097 1529 1590 1576 1528 1602 1530 395 1437 1610 1686 1190 1470 1168 1482 1298 1379 1118 1202 1437 1192 1574 1508 1312 1325 1369 1348 1171 1319 573 1839.8400000000 78 573 88 45 1838.5800000000 1840.8300000000 2.2500000000 358 13657 1.0000000000 1 1 1839.8400000000 100.0000000000 45 100 112.0000000000 False False 85 162 156 95 103 115 109 114 97 84 155 71 147 99 126 121 107 108 82 111 114 139 229 105 105 100 86 90 122 129 77 99 115 147 106 82 72 137 90 65 159 133 142 78 72 574 1848.8200000000 78 574 17 14 1847.8100000000 1849.3600000000 1.5500000000 362 2190 2.0000000000 1 2 1848.6700000000 100.0000000000 14 100 99.6428571428 False False 200 81 78 66 65 63 68 297 89 101 55 105 67 60 575 1858.0600000000 78 575 7 7 1857.8600000000 1858.4000000000 0.5400000000 365 6464 1.0000000000 1 1 1858.0600000000 100.0000000000 7 100 94.7142857142 False False 81 66 216 73 75 71 81 576 1874.8000000000 78 576 33 28 1873.8600000000 1875.8700000000 2.0100000000 372 782 6.0000000000 1 1 1874.8000000000 100.0000000000 28 100 97.1428571428 False False 88 209 128 83 59 97 63 83 96 300 184 62 97 114 84 144 89 70 52 91 54 54 69 88 67 82 52 61 577 1900.2200000000 78 577 62 55 1899.4600000000 1900.9600000000 1.5000000000 382 9191 1.0000000000 1 1 1900.2200000000 100.0000000000 55 100 342.4909090909 False False 368 458 345 375 331 366 228 294 333 314 274 380 302 312 294 317 323 359 384 354 353 318 267 322 335 415 364 380 393 264 325 468 363 358 366 344 381 306 268 384 412 400 363 254 458 259 302 338 295 371 370 327 416 296 291 578 1916.6000000000 78 578 20 16 1916.0300000000 1917.4000000000 1.3700000000 387 2752 1.7500000000 3 4 1916.3600000000 100.0000000000 16 100 112.1250000000 False False 172 363 87 59 80 52 81 87 73 85 74 169 154 85 61 112 579 1929.9200000000 78 579 29 21 1928.9000000000 1930.8400000000 1.9400000000 391 11640 1.0000000000 1 1 1929.9200000000 100.0000000000 21 100 73.6190476190 False False 54 71 60 66 68 83 81 61 92 94 71 74 64 82 67 74 81 62 113 61 67 580 1939.9400000000 78 580 50 48 1939.0800000000 1940.8900000000 1.8100000000 397 1464 18.5000000000 2 2 1939.8900000000 100.0000000000 48 100 822.7291666666 False False 959 1164 906 655 890 874 955 1197 496 320 938 880 1159 670 269 1001 793 1294 1288 1531 311 1083 491 953 1080 1183 636 1302 659 981 689 939 236 602 739 836 728 1096 205 1128 179 784 965 996 1009 536 207 699 581 1997.4100000000 78 581 57 48 1996.7200000000 1998.4700000000 1.7500000000 413 471 1.6666666666 1 3 1997.4000000000 107.6314889687 48 100 268.1875000000 False False 429 661 422 194 167 260 320 337 105 191 327 243 172 216 287 260 503 324 261 100 264 412 236 315 175 260 194 353 309 321 256 259 265 156 218 248 135 193 224 283 119 257 331 446 311 209 183 162 582 2016.6600000000 78 582 10 7 2016.2000000000 2017.6200000000 1.4200000000 420 7400 1.0000000000 1 1 2016.6600000000 100.0000000000 7 100 62.5714285714 False False 65 52 69 60 57 67 68 583 2070.9000000000 78 583 71 43 2069.7600000000 2072.0800000000 2.3200000000 438 8692 1.0000000000 1 1 2070.9000000000 100.0000000000 43 100 92.0930232558 False False 88 109 107 120 85 117 81 63 87 91 101 92 74 108 128 107 99 78 121 104 117 87 93 85 76 107 81 71 82 73 101 82 70 66 92 121 79 94 113 80 78 92 60 584 2078.5700000000 78 584 49 48 2077.7200000000 2079.2500000000 1.5300000000 441 4083 9.0000000000 1 1 2078.5700000000 100.0000000000 48 100 868.5625000000 False False 592 955 606 773 868 865 1100 1092 907 809 835 775 1039 837 793 1094 525 1068 908 1023 790 1212 820 905 1118 1171 751 1305 925 625 922 535 725 864 856 944 1085 874 770 1075 574 880 769 525 828 819 601 959 585 2096.9400000000 78 585 19 13 2095.5700000000 2097.6800000000 2.1100000000 446 11200 1.0000000000 1 1 2096.9400000000 100.0000000000 13 100 76.7692307692 False False 78 75 75 62 82 61 74 81 69 94 83 78 86 586 2136.8300000000 78 586 66 48 2136.0800000000 2138.5700000000 2.4900000000 457 12409 1.0000000000 1 1 2136.8300000000 100.0000000000 48 100 1216.9791666666 False False 1418 934 1152 1339 1157 1291 1168 1213 1195 1351 1188 1299 1143 1187 1448 922 1007 1099 1015 961 1316 1190 1134 1031 1324 1236 1119 1065 1222 1201 1038 1475 1330 1454 1322 1326 1351 1403 1346 1021 1125 1076 1099 1315 1418 1165 1309 1517 587 2200.1800000000 78 587 68 55 2199.2600000000 2200.7200000000 1.4600000000 475 13519 1.0000000000 1 1 2200.1800000000 100.0000000000 55 100 242.3818181818 False False 258 237 232 316 265 142 250 250 273 210 245 240 212 273 203 234 238 213 212 242 211 227 246 253 212 278 220 280 258 194 107 240 206 318 218 283 291 199 274 253 269 275 276 273 219 253 220 261 274 289 297 207 259 233 213 4096305e-227b-4c61-950f-5e1837169053 NA A225003 101 True False False 1 588 2243.4000000000 78 588 48 48 2242.7700000000 2244.0100000000 1.2400000000 483 3304 0.9158878504 52 107 2243.3900000000 518.0383017283 48 100 2254.5416666666 False False 2156 4230 2353 1904 2154 1873 2293 2578 1996 2998 2405 1996 2125 2000 2469 3148 2984 2239 2566 2589 2702 2882 2270 2134 1573 2326 2346 1985 1899 1980 1958 1587 2266 2268 2047 2291 2101 2204 2162 2782 1337 1579 2077 1922 2188 2396 2115 1785 589 2278.2000000000 78 589 49 49 2277.3300000000 2278.7900000000 1.4600000000 492 1549 45.0000000000 1 1 2278.2000000000 100.0000000000 49 100 1731.4081632653 False False 1591 1444 1919 1689 1788 1591 1761 1886 1921 1841 2082 1827 1817 1818 1726 1568 1809 1825 1876 1911 1799 1803 1793 1761 1693 2155 1893 1997 1975 1360 1777 1666 1581 1827 1796 1774 1774 1776 1529 1937 1569 74 1532 1754 1560 1607 1820 1613 1954 590 2283.8400000000 78 590 48 45 2282.5900000000 2284.7300000000 2.1400000000 493 2545 2.0000000000 1 1 2283.8400000000 100.0000000000 45 100 299.3111111111 False False 283 319 327 339 276 356 306 254 274 337 222 305 75 306 382 301 343 313 433 251 340 322 381 306 399 294 245 338 222 309 268 226 258 366 276 306 242 354 169 345 304 195 337 332 333 591 2326.5400000000 78 591 64 44 2325.4100000000 2327.7500000000 2.3400000000 505 36 3.0000000000 1 1 2326.5400000000 100.0000000000 44 100 265.9772727272 False False 381 284 124 124 315 138 727 535 325 211 852 96 441 395 176 151 581 85 98 141 164 191 154 622 163 316 67 310 219 752 110 150 107 140 101 61 81 317 341 128 211 655 94 69 592 2352.2000000000 78 592 20 15 2351.0900000000 2352.8300000000 1.7400000000 514 3664 7.0000000000 1 1 2352.2000000000 100.0000000000 15 100 84.0666666666 False False 149 114 62 61 86 59 119 71 70 85 60 90 70 88 77 593 2616.5500000000 78 593 47 47 2615.9800000000 2616.9500000000 0.9700000000 569 10496 0.6666666666 3 3 2616.5500000000 100.0000000000 47 100 963.6595744680 False False 1045 970 1079 941 805 902 945 995 984 892 899 856 1073 814 1110 1063 1105 1000 993 1057 1037 1101 859 1008 872 960 835 1027 872 998 848 1092 869 942 824 1056 918 1021 1029 979 1025 870 1044 896 932 1051 799 594 2620.8800000000 78 594 43 41 2619.7100000000 2622.8300000000 3.1200000000 569 1227 21.0000000000 1 1 2620.8800000000 100.0000000000 41 100 991.1463414634 False False 116 297 75 1181 957 1125 1346 1321 838 682 1128 1083 1322 899 1341 157 1333 1312 1368 1429 610 1277 1248 1239 986 1359 649 969 128 813 1070 1328 960 1291 915 1179 1164 982 993 981 1186 595 2798.7500000000 78 595 55 55 2798.0400000000 2799.2000000000 1.1600000000 617 438 7.0000000000 1 3 2798.7500000000 193.5774245519 55 100 2819.6363636363 False False 2704 1760 3148 2904 2428 2436 2506 748 3415 3895 2363 3062 1515 4668 479 3511 4372 1665 5236 1541 2570 3715 2875 2823 3452 3644 4129 2904 4466 2017 1277 3082 3775 2611 1110 4318 3687 3822 2441 2043 3215 3184 3398 2640 2238 3465 2615 509 2496 2322 1065 4016 4259 2977 1564 596 2815.8400000000 78 596 9 9 2815.1800000000 2816.1600000000 0.9800000000 619 6067 1.0000000000 1 1 2815.8400000000 100.0000000000 9 100 97.0000000000 False False 77 75 83 170 58 66 162 75 107 597 2817.5600000000 78 597 42 26 2816.5700000000 2818.9200000000 2.3500000000 620 3286 0.1666666666 3 18 2817.4400000000 240.9104305527 26 100 135.7692307692 False False 170 100 100 229 235 135 105 73 160 204 67 188 150 85 80 179 79 106 121 74 246 89 117 75 115 248 598 2826.0600000000 78 598 24 23 2825.7000000000 2826.7900000000 1.0900000000 625 8696 1.0000000000 1 1 2826.0600000000 100.0000000000 23 100 106.6086956521 False False 107 94 84 202 105 131 146 130 129 131 76 67 60 107 78 95 170 55 101 74 100 64 146 599 2869.0200000000 78 599 28 18 2867.2600000000 2870.0600000000 2.8000000000 637 9965 1.0000000000 1 1 2869.0200000000 100.0000000000 18 100 81.4444444444 False False 93 63 119 108 53 74 118 76 96 62 65 68 140 54 62 75 65 75 600 974.0000000000 79 600 2228 55 953.2900000000 994.7600000000 41.4700000000 9 11193 1.0000000000 1 1 974.0000000000 100.0000000000 55 100 829.1090909090 False False 1229 2703 5545 579 613 471 379 399 647 616 537 951 848 495 541 446 480 1153 560 435 791 3489 532 853 592 637 767 486 654 550 324 597 622 1216 1179 445 1210 522 640 611 547 494 681 878 680 517 379 559 305 369 1610 750 554 480 454 601 1013.2500000000 79 601 1732 55 995.2700000000 1029.2900000000 34.0200000000 23 12389 1.0000000000 1 1 1013.2500000000 100.0000000000 55 100 635.2545454545 False False 503 560 491 721 625 720 416 589 713 640 622 602 690 768 597 787 468 668 796 362 508 706 881 676 667 789 758 779 667 506 473 802 850 730 670 576 524 488 696 569 844 813 671 586 658 677 706 652 293 348 656 786 473 676 447 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 602 1031.5000000000 79 602 57 55 1031.0600000000 1032.4200000000 1.3600000000 29 3799 0.8846153846 11 26 1031.5000000000 681.1374784789 55 100 1908.5090909090 False False 1802 3218 1001 2523 2458 1632 1192 565 2048 837 969 3075 503 2642 485 2422 1376 2808 3078 940 946 2197 2314 2455 1155 3026 2552 2863 2365 2006 1482 2663 2286 2433 2284 1966 1176 1284 1481 2809 2537 2843 2080 2194 2588 648 2197 294 940 1057 1270 2431 2863 2067 1642 603 1097.0200000000 79 603 5760 55 1033.3800000000 1176.7200000000 143.3400000000 52 14701 1.0000000000 1 1 1097.0200000000 100.0000000000 55 100 562.2000000000 False False 405 488 746 357 373 901 675 760 406 571 1560 467 633 615 474 536 920 499 334 775 513 419 361 412 425 350 389 494 369 297 1100 412 317 383 402 674 778 641 440 494 438 358 443 391 471 798 701 987 651 849 349 469 332 295 1224 604 1178.4400000000 79 604 68 54 1177.1700000000 1179.8800000000 2.7100000000 86 5245 1.0000000000 1 1 1178.4400000000 100.0000000000 54 100 1649.6851851851 False False 3199 2865 2165 2178 2451 976 1962 58 2923 844 121 103 2000 66 1370 1406 1280 223 2569 160 3063 2961 3058 3115 153 3284 735 2498 2946 2923 717 3232 1254 2646 1678 2435 98 677 1482 2737 1404 3207 175 3120 69 221 100 1419 1515 2880 2141 745 111 1365 605 1181.0400000000 79 605 27 20 1180.2000000000 1181.7300000000 1.5300000000 87 6721 1.0000000000 1 1 1181.0400000000 100.0000000000 20 100 126.3500000000 False False 600 85 71 67 207 65 75 76 98 90 85 64 95 64 72 237 66 160 126 124 606 1189.7700000000 79 606 467 55 1182.1200000000 1197.2900000000 15.1700000000 89 8023 1.0000000000 1 1 1189.7700000000 100.0000000000 55 100 301.7272727272 False False 186 112 181 253 160 376 221 125 188 160 325 508 144 161 122 205 243 375 1821 141 154 128 160 106 183 685 138 349 89 107 195 563 207 160 132 228 207 893 1101 248 212 284 137 666 96 111 450 130 154 256 131 293 546 877 212 607 1200.0500000000 79 607 55 55 1199.8300000000 1200.2700000000 0.4400000000 93 8524 0.6666666666 2 3 1200.0500000000 132.7627753428 55 100 1392.0181818181 False False 1668 1623 1421 1569 1273 1409 1062 1557 1635 1509 1157 902 1592 1638 1442 1577 1228 920 1312 1058 1573 1688 1641 1290 1669 1299 1664 1359 1552 1332 1128 1450 1681 1236 1346 1360 1473 1259 1202 1085 1679 1489 1592 819 1451 1460 1465 1648 1029 1122 1463 1493 1390 1304 1318 608 1220.3400000000 79 608 1104 55 1202.3700000000 1237.3400000000 34.9700000000 102 10544 1.0000000000 1 1 1220.3400000000 100.0000000000 55 100 249.9454545454 False False 192 230 286 314 144 218 188 191 154 337 153 256 237 166 270 213 144 278 439 209 303 167 347 127 184 370 295 326 290 180 330 321 235 288 154 417 216 483 363 197 231 284 228 192 280 263 274 226 220 229 159 273 241 274 161 609 1244.0800000000 79 609 347 55 1237.9000000000 1250.7900000000 12.8900000000 111 11841 1.0000000000 1 1 1244.0800000000 100.0000000000 55 100 115.4909090909 False False 108 111 119 132 93 185 112 98 106 112 140 167 95 105 98 110 142 108 118 132 102 97 122 115 108 158 109 108 109 101 130 103 145 113 115 92 94 132 84 98 118 71 95 120 110 116 77 99 148 157 112 131 148 117 107 610 1253.0700000000 79 610 57 53 1252.4400000000 1254.1800000000 1.7400000000 114 13033 1.0000000000 1 1 1253.0700000000 100.0000000000 53 100 918.0188679245 False False 816 1228 595 1059 1225 888 1083 63 1105 87 1025 592 1152 59 1100 936 1054 1126 1061 131 890 1165 1108 1047 540 1043 911 863 1393 1132 1048 1282 1284 863 1078 699 438 1385 1179 1259 1043 1126 614 1395 771 134 761 963 763 1232 1171 713 977 611 1256.4800000000 79 611 32 23 1255.2000000000 1257.5700000000 2.3700000000 117 14198 1.0000000000 1 1 1256.4800000000 100.0000000000 23 100 82.4347826086 False False 90 64 95 57 81 87 65 79 96 70 85 79 95 106 75 68 70 92 90 90 85 99 78 612 1259.3200000000 79 612 76 41 1258.0400000000 1260.7000000000 2.6600000000 118 1835 1.0000000000 1 1 1259.3200000000 100.0000000000 41 100 114.3658536585 False False 112 162 116 137 103 217 88 104 130 95 83 121 146 126 80 174 134 151 80 156 97 114 117 58 87 81 63 180 127 149 70 86 146 78 129 99 129 80 84 115 85 613 1262.3100000000 79 613 65 54 1261.8500000000 1263.2000000000 1.3500000000 118 8883 1.0000000000 1 1 1262.3100000000 100.0000000000 54 100 829.6296296296 False False 131 389 184 1281 618 633 567 108 408 210 928 2073 136 350 116 530 693 1313 3420 1032 166 401 573 434 1905 435 1177 408 718 699 1145 445 1125 241 1271 228 1410 2231 1586 409 887 564 2187 527 444 1822 223 457 734 314 644 961 2208 701 614 1266.4000000000 79 614 62 39 1264.4100000000 1267.5200000000 3.1100000000 119 10137 1.0000000000 1 1 1266.4000000000 100.0000000000 39 100 85.9743589743 False False 104 80 78 100 75 85 89 74 92 90 94 83 102 95 76 62 91 111 79 77 91 72 95 92 73 86 52 96 110 69 78 75 76 100 109 83 82 86 91 615 1283.0200000000 79 615 827 55 1267.8400000000 1298.5700000000 30.7300000000 126 11362 1.0000000000 1 1 1283.0200000000 100.0000000000 55 100 352.8909090909 False False 335 344 1696 193 177 498 873 131 297 115 194 132 103 293 108 179 1632 140 188 1328 132 333 354 176 819 117 294 161 236 175 611 131 311 216 272 511 756 131 156 182 224 194 423 234 229 120 193 120 894 763 279 178 189 114 225 616 1307.8700000000 79 616 439 55 1299.0300000000 1316.3000000000 17.2700000000 135 12587 1.0000000000 1 1 1307.8700000000 100.0000000000 55 100 149.5454545454 False False 109 202 128 155 166 116 154 93 155 117 168 267 98 112 91 136 119 135 176 121 113 170 130 125 121 286 162 136 166 103 135 139 115 144 105 148 83 247 150 191 118 165 136 295 129 74 228 99 96 124 256 106 150 264 198 617 1331.3800000000 79 617 719 55 1316.6400000000 1348.1700000000 31.5300000000 146 13830 1.0000000000 1 1 1331.3800000000 100.0000000000 55 100 159.8000000000 False False 104 125 146 155 141 151 175 136 111 119 139 154 80 154 105 147 170 181 184 207 146 107 149 182 195 273 141 153 219 182 128 152 217 189 119 151 125 263 161 168 175 167 186 160 132 103 204 89 197 235 106 164 175 217 175 618 1350.7500000000 79 618 165 54 1348.5500000000 1356.5400000000 7.9900000000 154 4237 3.0000000000 1 1 1350.7500000000 100.0000000000 54 100 149.4629629629 False False 71 169 206 70 119 231 252 75 148 90 118 64 90 232 93 131 492 71 112 437 101 100 85 209 210 110 108 139 164 162 216 81 122 99 104 187 161 145 131 132 115 94 203 67 111 82 80 324 330 106 106 135 98 183 619 1361.9100000000 79 619 150 50 1356.8500000000 1365.6300000000 8.7800000000 158 5563 1.0000000000 1 1 1361.9100000000 100.0000000000 50 100 90.2600000000 False False 67 58 94 102 93 81 104 60 93 65 90 87 91 101 74 81 141 87 97 119 85 107 97 74 93 87 98 74 85 67 90 107 102 84 106 79 105 95 64 85 76 71 98 93 107 97 98 98 108 98 620 1371.4900000000 79 620 293 55 1366.0400000000 1380.1500000000 14.1100000000 162 7020 1.0000000000 1 1 1371.4900000000 100.0000000000 55 100 129.1454545454 False False 102 145 138 119 180 119 95 114 135 83 98 111 77 146 99 152 139 158 162 72 77 138 132 119 109 132 148 125 185 101 161 104 138 140 150 123 134 141 110 159 199 182 151 93 133 106 117 107 219 118 95 131 183 121 78 621 1381.9600000000 79 621 61 37 1380.5500000000 1382.8800000000 2.3300000000 166 8359 1.0000000000 1 1 1381.9600000000 100.0000000000 37 100 89.5135135135 False False 59 88 82 96 80 80 83 53 101 108 76 167 76 87 72 91 104 90 86 123 60 83 112 76 99 64 74 60 103 98 74 129 110 69 99 84 116 622 1385.0600000000 79 622 57 38 1383.2500000000 1387.7300000000 4.4800000000 168 9635 1.0000000000 1 1 1385.0600000000 100.0000000000 38 100 80.8421052631 False False 92 78 128 69 81 75 81 69 96 80 67 64 83 76 75 116 71 89 63 90 56 69 112 81 81 107 61 65 82 127 81 69 77 76 68 63 90 64 623 1390.2000000000 79 623 124 53 1388.7900000000 1391.9900000000 3.2000000000 171 10865 1.0000000000 1 1 1390.2000000000 100.0000000000 53 100 134.8113207547 False False 117 198 149 110 130 90 150 66 107 62 153 197 135 68 133 79 138 204 89 68 91 156 160 194 143 195 175 129 120 169 184 185 178 112 153 88 145 80 128 150 81 207 180 64 216 85 126 164 103 120 127 126 168 624 1397.3400000000 79 624 124 50 1392.4500000000 1400.7700000000 8.3200000000 176 12044 1.0000000000 1 1 1397.3400000000 100.0000000000 50 100 85.1800000000 False False 64 73 109 67 67 90 80 105 72 79 90 93 96 65 94 52 62 115 119 77 76 88 113 91 83 78 70 69 62 103 80 86 129 92 98 73 80 81 129 108 60 70 68 93 95 91 82 68 75 99 625 1401.8200000000 79 625 20 18 1401.1600000000 1402.1700000000 1.0100000000 178 13127 1.0000000000 1 1 1401.8200000000 100.0000000000 18 100 75.3888888888 False False 93 71 72 84 67 103 66 101 65 65 79 77 69 66 62 92 61 64 626 1402.7800000000 79 626 8 8 1402.5800000000 1403.1000000000 0.5200000000 179 14306 1.0000000000 1 1 1402.7800000000 100.0000000000 8 100 79.1250000000 False False 77 84 86 76 101 77 70 62 627 1405.7900000000 79 627 112 50 1404.1800000000 1407.0300000000 2.8500000000 180 3550 1.0000000000 1 1 1405.7900000000 100.0000000000 50 100 123.6400000000 False False 132 167 106 185 98 95 110 106 109 99 90 73 176 51 165 165 137 88 139 113 190 151 105 131 202 111 121 82 171 110 164 133 107 155 76 121 211 147 91 85 117 55 80 98 164 125 103 136 147 89 628 1411.1200000000 79 628 141 52 1409.2100000000 1412.9200000000 3.7100000000 182 6230 1.0000000000 1 1 1411.1200000000 100.0000000000 52 100 127.3846153846 False False 109 57 138 113 116 125 128 101 105 176 170 151 59 134 113 120 158 150 82 107 129 116 212 131 204 172 131 104 155 148 132 194 131 138 104 109 152 101 113 89 130 139 154 53 163 106 144 88 125 156 57 132 629 1420.2400000000 79 629 188 54 1413.9200000000 1422.7900000000 8.8700000000 188 10248 1.0000000000 1 1 1420.2400000000 100.0000000000 54 100 142.6851851851 False False 77 91 81 145 168 169 119 67 102 81 268 269 108 101 122 111 218 352 95 87 90 105 97 93 262 100 199 69 107 113 179 113 179 126 183 91 144 156 220 91 177 123 366 147 72 262 106 65 95 70 123 141 274 136 630 1423.5300000000 79 630 8 8 1423.1200000000 1423.8700000000 0.7500000000 189 11455 1.0000000000 1 1 1423.5300000000 100.0000000000 8 100 78.1250000000 False False 72 69 94 97 82 62 73 76 631 1424.5600000000 79 631 9 9 1424.2500000000 1424.8500000000 0.6000000000 190 12685 1.0000000000 1 1 1424.5600000000 100.0000000000 9 100 72.5555555555 False False 60 80 73 81 56 99 60 75 69 632 1425.6800000000 79 632 14 11 1425.2300000000 1426.2100000000 0.9800000000 191 13828 1.0000000000 1 1 1425.6800000000 100.0000000000 11 100 78.4545454545 False False 82 65 82 64 98 93 82 59 88 76 74 633 1428.3800000000 79 633 47 31 1426.5300000000 1429.3000000000 2.7700000000 192 14959 1.0000000000 1 1 1428.3800000000 100.0000000000 31 100 76.3548387096 False False 97 87 116 95 57 58 62 87 62 72 74 61 55 84 74 73 76 60 59 94 68 102 62 81 86 63 86 70 87 80 79 634 1431.2900000000 79 634 56 36 1429.7100000000 1433.1700000000 3.4600000000 193 5639 1.0000000000 1 1 1431.2900000000 100.0000000000 36 100 79.6944444444 False False 82 82 80 83 54 51 77 63 67 68 65 67 65 99 53 108 97 61 100 85 74 78 95 98 63 56 92 125 105 111 105 73 63 95 66 63 635 1434.0600000000 79 635 15 15 1433.6500000000 1434.4800000000 0.8300000000 194 6919 1.0000000000 1 1 1434.0600000000 100.0000000000 15 100 72.6000000000 False False 74 58 74 74 67 71 55 62 86 105 70 83 51 77 82 636 1437.5600000000 79 636 105 47 1434.9000000000 1439.7400000000 4.8400000000 195 8401 1.0000000000 1 1 1437.5600000000 100.0000000000 47 100 86.9361702127 False False 103 104 73 90 52 105 66 126 75 83 74 52 76 104 92 142 64 79 80 80 115 91 76 91 86 98 86 115 60 78 84 83 65 96 73 89 93 77 87 120 90 88 93 70 90 86 86 637 1442.3300000000 79 637 139 54 1440.2900000000 1445.3900000000 5.1000000000 196 9530 1.0000000000 1 1 1442.3300000000 100.0000000000 54 100 137.6296296296 False False 182 116 97 245 133 80 103 96 150 120 106 166 96 176 121 183 177 82 118 151 202 132 124 162 84 244 220 184 124 58 129 167 191 111 109 115 271 194 106 65 157 154 89 116 124 134 110 167 122 131 81 149 125 83 638 1447.1700000000 79 638 76 45 1445.7300000000 1448.5300000000 2.8000000000 198 10924 1.0000000000 1 1 1447.1700000000 100.0000000000 45 100 96.9333333333 False False 106 68 78 115 87 106 89 110 94 65 79 66 85 89 97 147 98 66 70 103 84 129 57 69 73 81 102 98 64 69 171 129 114 86 87 87 96 128 82 118 129 122 69 114 186 639 1449.4100000000 79 639 9 9 1449.0000000000 1449.9600000000 0.9600000000 200 11955 1.0000000000 1 1 1449.4100000000 100.0000000000 9 100 80.3333333333 False False 68 89 89 93 62 77 76 56 113 640 1450.9700000000 79 640 13 12 1450.3500000000 1451.2800000000 0.9300000000 201 13271 1.0000000000 1 1 1450.9700000000 100.0000000000 12 100 73.0000000000 False False 88 52 102 82 51 73 64 81 74 71 73 65 641 1452.0000000000 79 641 8 8 1451.6300000000 1452.3100000000 0.6800000000 201 14551 1.0000000000 1 1 1452.0000000000 100.0000000000 8 100 73.2500000000 False False 76 58 56 81 80 74 96 65 642 1453.4700000000 79 642 12 10 1452.7700000000 1453.7900000000 1.0200000000 201 4215 1.0000000000 1 1 1453.4700000000 100.0000000000 10 100 81.0000000000 False False 67 75 75 96 79 97 70 93 91 67 643 1454.3000000000 79 643 10 10 1454.1300000000 1454.5600000000 0.4300000000 202 6332 1.0000000000 1 1 1454.3000000000 100.0000000000 10 100 82.3000000000 False False 86 58 86 75 76 83 68 104 114 73 644 1455.8200000000 79 644 54 35 1454.9100000000 1457.4300000000 2.5200000000 203 7847 1.0000000000 1 1 1455.8200000000 100.0000000000 35 100 82.7142857142 False False 60 114 79 92 97 82 61 54 125 68 93 94 68 76 92 74 70 87 75 93 73 90 62 132 103 88 84 69 107 65 79 67 101 58 63 645 1462.9700000000 79 645 53 50 1462.0200000000 1463.4700000000 1.4500000000 206 1091 2.0000000000 1 1 1462.9700000000 100.0000000000 50 100 720.3000000000 False False 426 833 815 743 869 846 701 918 665 920 935 78 627 758 688 927 1058 82 627 845 898 1114 813 839 726 630 665 911 683 690 599 617 595 435 708 691 555 819 679 757 671 998 705 665 705 481 1051 680 617 657 646 1466.5100000000 79 646 29 22 1465.1800000000 1467.3800000000 2.2000000000 209 12773 1.0000000000 1 1 1466.5100000000 100.0000000000 22 100 75.6363636363 False False 99 71 74 78 54 70 63 65 77 83 80 75 82 94 65 97 81 51 83 75 65 82 647 1471.2600000000 79 647 129 53 1469.3200000000 1473.3700000000 4.0500000000 210 14068 1.0000000000 1 1 1471.2600000000 100.0000000000 53 100 112.2075471698 False False 96 136 68 109 88 90 78 127 76 83 112 87 165 118 144 124 120 154 88 78 99 117 116 79 141 177 99 151 103 65 82 152 123 97 98 129 161 78 115 152 96 108 116 117 65 102 96 141 82 149 137 163 100 648 1475.9100000000 79 648 72 51 1475.0400000000 1477.5600000000 2.5200000000 211 15075 1.0000000000 1 1 1475.9100000000 100.0000000000 51 100 368.9215686274 False False 162 274 208 366 342 360 259 225 419 804 249 100 253 247 513 1092 355 75 190 314 248 300 701 290 525 434 309 192 544 299 361 113 346 93 939 505 396 225 411 182 755 294 61 775 283 402 187 256 376 887 319 649 1478.7500000000 79 649 9 9 1478.4300000000 1479.0100000000 0.5800000000 212 5747 1.0000000000 1 1 1478.7500000000 100.0000000000 9 100 70.6666666666 False False 55 72 60 56 71 121 69 73 59 650 1479.7700000000 79 650 7 7 1479.3900000000 1480.4700000000 1.0800000000 213 7374 1.0000000000 1 1 1479.7700000000 100.0000000000 7 100 62.0000000000 False False 76 62 60 53 51 62 70 651 1483.9100000000 79 651 83 44 1480.8400000000 1486.5000000000 5.6600000000 214 8446 1.0000000000 1 1 1483.9100000000 100.0000000000 44 100 80.9545454545 False False 125 82 62 67 72 83 98 77 88 74 84 84 74 71 66 85 109 64 99 73 61 99 51 94 61 75 95 106 65 71 81 73 79 89 84 106 89 71 94 91 88 68 82 52 652 1487.3100000000 79 652 11 9 1486.8700000000 1487.8400000000 0.9700000000 216 9875 1.0000000000 1 1 1487.3100000000 100.0000000000 9 100 87.3333333333 False False 70 125 102 89 82 67 104 74 73 653 1489.9900000000 79 653 75 46 1488.1600000000 1491.9300000000 3.7700000000 217 10969 1.0000000000 1 1 1489.9900000000 100.0000000000 46 100 87.5652173913 False False 68 80 69 87 89 70 75 120 61 100 70 80 78 79 78 63 92 77 70 96 83 90 62 83 120 74 96 111 119 112 77 98 94 83 111 100 129 57 102 116 95 91 55 86 94 88 654 1493.2900000000 79 654 11 10 1492.4600000000 1493.7000000000 1.2400000000 218 12324 1.0000000000 1 1 1493.2900000000 100.0000000000 10 100 67.6000000000 False False 66 94 66 64 57 84 52 62 65 66 655 1500.0600000000 79 655 55 55 1499.8400000000 1500.3000000000 0.4600000000 221 13343 1.0000000000 1 1 1500.0600000000 100.0000000000 55 100 1672.9090909090 False False 1394 1665 1888 1926 1415 1767 1629 1411 1726 1273 1493 1832 1497 1879 1539 1700 1651 1622 1897 1714 1521 1623 1679 1630 1819 1899 1864 1792 1857 1523 1491 1807 1683 1733 1602 1745 1806 1795 1648 1526 1817 1677 1757 1805 1678 1345 1690 1744 1699 1490 1560 1796 1678 1796 1517 656 1507.9800000000 79 656 54 35 1506.8200000000 1509.6200000000 2.8000000000 226 14659 1.0000000000 1 1 1507.9800000000 100.0000000000 35 100 85.5714285714 False False 68 81 95 74 94 93 75 81 55 78 110 62 79 96 66 62 98 87 92 63 88 68 184 91 69 94 51 64 101 96 146 111 88 67 68 657 1511.4200000000 79 657 10 10 1511.0800000000 1511.9400000000 0.8600000000 227 4691 1.0000000000 1 1 1511.4200000000 100.0000000000 10 100 78.6000000000 False False 72 86 64 85 67 88 78 72 102 72 658 1512.7600000000 79 658 14 12 1512.3600000000 1513.4500000000 1.0900000000 228 6330 1.0000000000 1 1 1512.7600000000 100.0000000000 12 100 73.5000000000 False False 79 103 65 81 82 54 70 53 55 74 96 70 659 1515.7800000000 79 659 45 30 1513.8900000000 1517.3000000000 3.4100000000 229 7839 1.0000000000 1 1 1515.7800000000 100.0000000000 30 100 80.2000000000 False False 60 76 57 59 92 104 84 112 79 88 67 79 61 92 85 84 96 79 57 69 85 113 62 59 111 78 80 84 76 78 660 1521.9900000000 79 660 105 55 1520.4700000000 1523.6900000000 3.2200000000 232 9047 1.0000000000 1 1 1521.9900000000 100.0000000000 55 100 317.0727272727 False False 169 186 285 312 396 384 361 174 275 90 426 458 125 317 180 191 301 468 646 336 112 178 163 245 221 451 114 409 301 414 350 308 156 429 200 404 191 521 395 369 262 317 254 647 292 144 686 192 366 455 207 329 404 517 356 661 1527.6600000000 79 661 62 50 1527.1000000000 1528.2700000000 1.1700000000 234 10396 1.0000000000 1 1 1527.6600000000 100.0000000000 50 100 400.7200000000 False False 237 313 160 544 684 321 237 319 57 700 780 321 359 112 714 982 86 61 178 238 500 220 566 412 509 360 476 280 535 286 645 327 366 183 196 494 590 320 463 275 887 576 517 190 220 256 428 447 641 468 662 1533.2500000000 79 662 8 8 1533.0600000000 1533.5400000000 0.4800000000 237 13943 1.0000000000 1 1 1533.2500000000 100.0000000000 8 100 69.0000000000 False False 71 63 74 61 83 67 68 65 663 1536.6400000000 79 663 48 30 1535.3800000000 1538.5600000000 3.1800000000 240 15257 1.0000000000 1 1 1536.6400000000 100.0000000000 30 100 82.0333333333 False False 66 87 76 76 88 108 93 96 79 133 65 75 116 107 100 107 80 52 61 91 55 77 92 68 63 75 77 60 70 68 664 1539.6200000000 79 664 16 12 1538.9200000000 1540.5500000000 1.6300000000 241 5801 1.0000000000 1 1 1539.6200000000 100.0000000000 12 100 78.5000000000 False False 62 86 89 91 81 65 82 65 96 57 104 64 665 1543.2800000000 79 665 36 28 1542.1400000000 1544.8300000000 2.6900000000 244 7338 1.0000000000 1 1 1543.2800000000 100.0000000000 28 100 80.2142857142 False False 79 72 136 68 85 66 75 69 96 76 100 91 64 84 72 74 61 81 57 81 86 141 76 88 64 80 66 58 666 1546.6000000000 79 666 25 19 1545.6900000000 1548.0500000000 2.3600000000 245 8461 1.0000000000 1 1 1546.6000000000 100.0000000000 19 100 76.0000000000 False False 59 98 62 82 69 78 64 101 70 83 79 55 98 89 87 77 81 59 53 667 1549.2700000000 79 667 14 14 1548.6100000000 1550.1000000000 1.4900000000 246 9890 1.0000000000 1 1 1549.2700000000 100.0000000000 14 100 76.0000000000 False False 76 56 57 79 63 122 81 51 59 96 85 103 65 71 668 1552.5700000000 79 668 125 49 1550.5000000000 1554.1000000000 3.6000000000 248 3973 3.0000000000 1 1 1552.5700000000 100.0000000000 49 100 138.2244897959 False False 181 281 204 100 151 91 188 103 100 104 113 68 161 164 130 141 87 139 253 181 208 171 115 162 103 168 147 182 102 169 99 186 112 136 69 184 127 126 131 197 78 88 151 161 112 97 70 77 105 669 1558.0400000000 79 669 22 14 1556.7500000000 1558.9500000000 2.2000000000 250 12307 1.0000000000 1 1 1558.0400000000 100.0000000000 14 100 79.0000000000 False False 82 62 91 63 70 97 87 74 72 81 102 102 56 67 670 1562.2100000000 79 670 40 29 1559.7600000000 1563.4000000000 3.6400000000 253 13308 1.0000000000 1 1 1562.2100000000 100.0000000000 29 100 76.3448275862 False False 66 66 74 65 60 69 94 64 68 61 100 98 73 95 95 108 57 83 77 62 68 93 89 94 55 92 55 65 68 671 1569.7600000000 79 671 118 52 1567.0200000000 1571.3600000000 4.3400000000 256 59 2.0000000000 1 1 1569.7600000000 100.0000000000 52 100 195.7884615384 False False 145 225 111 217 211 197 250 222 64 140 196 64 193 139 234 176 280 359 86 200 353 300 156 253 278 234 127 195 234 259 383 184 185 225 146 166 159 226 143 138 183 168 240 154 74 238 226 126 161 209 160 189 672 1574.1500000000 79 672 68 36 1572.2600000000 1575.5800000000 3.3200000000 257 4470 1.0000000000 1 1 1574.1500000000 100.0000000000 36 100 99.1666666666 False False 115 86 128 119 117 132 60 170 106 59 76 75 96 90 98 143 88 67 146 77 71 74 103 113 73 72 132 101 61 74 86 98 176 92 86 110 673 1583.4100000000 79 673 66 44 1581.0200000000 1585.0200000000 4.0000000000 262 6848 1.0000000000 1 1 1583.4100000000 100.0000000000 44 100 241.7272727272 False False 274 502 77 258 556 74 437 77 98 66 139 97 165 68 53 368 471 819 399 368 63 278 638 102 123 377 99 630 102 93 62 82 233 233 119 495 70 329 74 71 533 277 81 106 674 1587.7100000000 79 674 16 14 1586.8600000000 1588.4500000000 1.5900000000 264 7975 1.0000000000 1 1 1587.7100000000 100.0000000000 14 100 66.7142857142 False False 67 54 91 55 62 60 60 74 51 78 72 77 64 69 675 1589.4900000000 79 675 16 14 1588.7800000000 1590.1500000000 1.3700000000 266 9441 1.0000000000 1 1 1589.4900000000 100.0000000000 14 100 70.3571428571 False False 90 67 59 53 60 74 58 83 68 72 87 72 78 64 676 1592.1900000000 79 676 16 16 1591.3700000000 1592.9000000000 1.5300000000 268 10512 1.0000000000 1 1 1592.1900000000 100.0000000000 16 100 66.7500000000 False False 73 73 80 55 55 62 83 68 63 74 69 58 58 76 53 68 677 1599.5900000000 79 677 124 51 1598.1300000000 1601.4800000000 3.3500000000 272 11612 1.0000000000 1 1 1599.5900000000 100.0000000000 51 100 135.1764705882 False False 103 125 215 147 140 159 105 113 60 209 83 130 69 147 132 136 130 108 94 60 126 92 147 138 139 151 106 130 122 118 232 183 151 107 131 156 160 171 166 129 185 135 59 156 167 170 110 127 148 138 179 678 1605.8300000000 79 678 50 33 1602.9400000000 1607.4900000000 4.5500000000 273 12965 1.0000000000 1 1 1605.8300000000 100.0000000000 33 100 72.5757575757 False False 93 66 78 82 82 63 51 72 83 55 51 80 68 75 52 62 93 95 64 76 71 60 87 89 61 54 75 71 88 77 69 90 62 679 1608.6600000000 79 679 8 7 1608.3200000000 1608.9900000000 0.6700000000 274 5967 1.0000000000 1 1 1608.6600000000 100.0000000000 7 100 72.2857142857 False False 95 66 68 70 61 94 52 680 1612.3400000000 79 680 95 47 1610.9200000000 1613.6600000000 2.7400000000 276 7515 1.0000000000 1 1 1612.3400000000 100.0000000000 47 100 155.3191489361 False False 72 132 161 134 107 191 232 149 77 111 132 138 134 176 157 125 305 135 94 96 201 206 99 171 140 98 158 141 138 103 84 166 309 192 142 152 138 143 112 138 258 243 328 136 202 69 175 681 1616.7800000000 79 681 38 30 1614.9600000000 1618.1100000000 3.1500000000 277 8912 1.0000000000 1 1 1616.7800000000 100.0000000000 30 100 77.6666666666 False False 92 69 92 70 78 67 92 58 93 77 64 81 81 76 95 79 97 67 79 76 89 59 79 62 71 81 76 83 65 82 682 1621.0300000000 79 682 28 23 1619.5500000000 1622.6600000000 3.1100000000 278 9996 1.0000000000 1 1 1621.0300000000 100.0000000000 23 100 71.5217391304 False False 64 91 62 87 59 93 54 63 67 65 61 57 80 72 69 66 90 67 99 77 59 71 72 683 1631.3900000000 79 683 81 52 1629.5900000000 1632.0300000000 2.4400000000 284 11381 1.0000000000 1 1 1631.3900000000 100.0000000000 52 100 260.0961538461 False False 161 437 76 255 308 82 270 545 107 74 344 503 418 123 285 157 225 371 336 460 85 98 310 53 265 174 195 306 272 121 132 403 303 124 216 140 67 406 176 121 84 446 297 78 617 719 354 378 363 108 125 452 684 1644.8500000000 79 684 58 47 1644.0900000000 1645.3400000000 1.2500000000 289 820 3.0000000000 1 1 1644.8500000000 100.0000000000 47 100 329.5957446808 False False 466 544 273 215 468 221 442 302 179 144 417 266 353 190 441 510 467 515 582 146 318 242 383 159 520 188 396 173 423 426 312 144 139 241 442 259 487 124 476 86 393 464 444 582 263 69 197 685 1651.9400000000 79 685 12 11 1651.1300000000 1652.4700000000 1.3400000000 292 13771 1.0000000000 1 1 1651.9400000000 100.0000000000 11 100 70.6363636363 False False 73 69 75 68 82 74 82 51 66 80 57 686 1665.0400000000 79 686 68 49 1664.1000000000 1666.0500000000 1.9500000000 296 14764 1.0000000000 1 1 1665.0400000000 100.0000000000 49 100 301.2857142857 False False 107 134 583 269 327 422 342 60 280 320 365 307 73 290 317 324 344 416 158 152 219 248 333 242 529 368 224 314 349 192 203 142 513 171 479 371 354 285 311 307 280 239 430 438 455 290 434 277 176 687 1670.6500000000 79 687 13 12 1670.0000000000 1671.0500000000 1.0500000000 298 5466 1.0000000000 1 1 1670.6500000000 100.0000000000 12 100 68.5000000000 False False 71 94 73 73 56 56 80 58 100 52 52 57 688 1673.0600000000 79 688 15 13 1672.6200000000 1673.6200000000 1.0000000000 300 6784 1.0000000000 1 1 1673.0600000000 100.0000000000 13 100 74.3076923076 False False 88 91 63 63 88 66 55 74 82 98 83 57 58 689 1681.3800000000 79 689 11 10 1680.9400000000 1681.7900000000 0.8500000000 304 7951 1.0000000000 1 1 1681.3800000000 100.0000000000 10 100 75.8000000000 False False 82 82 83 90 58 61 97 53 86 66 690 1684.8400000000 79 690 11 7 1683.9500000000 1685.5700000000 1.6200000000 306 9427 1.0000000000 1 1 1684.8400000000 100.0000000000 7 100 70.2857142857 False False 57 82 70 70 83 56 74 691 1688.5700000000 79 691 7 7 1688.0900000000 1688.8200000000 0.7300000000 309 10491 1.0000000000 1 1 1688.5700000000 100.0000000000 7 100 72.7142857142 False False 57 65 54 77 78 84 94 692 1694.1000000000 79 692 50 32 1692.6100000000 1695.1300000000 2.5200000000 310 11868 1.0000000000 1 1 1694.1000000000 100.0000000000 32 100 86.1250000000 False False 85 69 101 119 96 98 89 64 73 109 97 76 78 75 82 83 79 140 84 93 108 85 83 71 58 89 52 87 92 65 74 102 693 1700.5900000000 79 693 81 41 1698.3600000000 1702.1500000000 3.7900000000 315 12905 1.0000000000 1 1 1700.5900000000 100.0000000000 41 100 96.0243902439 False False 68 124 125 92 89 96 82 94 99 114 84 83 95 75 85 104 98 137 90 75 116 105 67 100 69 103 127 60 145 54 66 138 89 123 79 68 76 77 120 129 117 694 1707.8000000000 79 694 80 52 1706.0600000000 1708.7700000000 2.7100000000 319 14225 1.0000000000 1 1 1707.8000000000 100.0000000000 52 100 174.5769230769 False False 137 160 179 210 164 128 135 154 139 154 188 96 206 208 182 188 204 186 151 178 198 166 156 164 200 172 274 115 186 186 205 201 193 194 176 188 206 164 164 199 182 175 190 99 124 154 198 175 171 206 199 151 695 1713.4800000000 79 695 124 55 1712.0500000000 1714.9600000000 2.9100000000 321 7372 1.0000000000 1 1 1713.4800000000 100.0000000000 55 100 167.0545454545 False False 176 190 192 169 171 202 163 69 209 192 176 125 105 196 163 211 213 105 199 173 108 182 189 150 136 187 220 187 208 144 115 209 198 156 195 188 181 201 162 119 202 169 216 154 136 176 106 141 138 143 149 182 162 155 125 696 1720.5400000000 79 696 20 17 1719.7600000000 1721.6600000000 1.9000000000 324 8623 1.0000000000 1 1 1720.5400000000 100.0000000000 17 100 68.3529411764 False False 53 69 83 61 90 56 62 69 67 60 67 75 56 94 70 73 57 697 1724.6700000000 79 697 9 9 1724.1000000000 1725.4300000000 1.3300000000 327 10272 1.0000000000 1 1 1724.6700000000 100.0000000000 9 100 65.5555555555 False False 57 60 70 78 51 77 53 85 59 698 1729.5100000000 79 698 52 37 1728.0800000000 1730.6800000000 2.6000000000 328 11461 1.0000000000 1 1 1729.5100000000 100.0000000000 37 100 82.7837837837 False False 80 125 63 64 73 103 88 65 95 81 62 67 70 74 111 74 51 66 96 91 83 103 77 130 92 91 58 101 91 97 99 59 62 103 81 77 60 699 1736.6600000000 79 699 7 7 1736.5000000000 1736.8300000000 0.3300000000 331 12367 1.0000000000 1 1 1736.6600000000 100.0000000000 7 100 63.2857142857 False False 55 61 71 77 52 69 58 700 1737.8600000000 79 700 14 12 1737.2400000000 1738.5500000000 1.3100000000 331 13521 1.0000000000 1 1 1737.8600000000 100.0000000000 12 100 74.7500000000 False False 78 63 72 74 86 60 57 99 90 73 53 92 701 1745.6400000000 79 701 35 27 1744.4600000000 1746.9800000000 2.5200000000 333 14985 1.0000000000 1 1 1745.6400000000 100.0000000000 27 100 77.0740740740 False False 62 54 76 90 81 59 91 73 56 91 108 86 83 56 96 57 67 70 62 113 74 62 78 73 82 81 100 702 1752.7000000000 79 702 49 32 1751.3200000000 1753.7100000000 2.3900000000 335 5558 1.0000000000 1 2 1752.7000000000 125.9263438971 32 100 78.6875000000 False False 66 146 87 74 61 62 75 59 82 94 64 57 90 88 92 93 73 90 82 88 69 81 87 79 79 52 61 68 83 102 71 63 703 1756.4100000000 79 703 28 25 1755.4900000000 1757.3200000000 1.8300000000 337 6673 1.0000000000 1 1 1756.4100000000 100.0000000000 25 100 79.3200000000 False False 76 75 89 103 83 78 67 78 83 85 71 89 80 71 86 111 74 84 73 69 72 55 79 98 54 704 1765.6000000000 79 704 38 27 1764.6100000000 1766.7500000000 2.1400000000 339 7963 1.0000000000 1 1 1765.6000000000 100.0000000000 27 100 83.0740740740 False False 68 67 96 71 101 109 131 89 72 76 71 64 75 98 74 67 64 60 113 82 83 74 87 85 88 105 73 705 1788.0000000000 79 705 9 9 1787.3900000000 1788.3700000000 0.9800000000 344 9389 1.0000000000 1 1 1788.0000000000 100.0000000000 9 100 72.1111111111 False False 51 82 71 60 89 77 72 76 71 706 1789.7100000000 79 706 93 51 1788.7300000000 1790.8600000000 2.1300000000 345 10622 1.0000000000 1 1 1789.7100000000 100.0000000000 51 100 170.1372549019 False False 78 81 95 171 148 169 200 68 180 72 205 202 73 152 191 139 248 281 186 75 138 165 138 305 154 231 162 220 182 172 189 212 99 157 138 289 170 171 131 165 113 283 209 245 114 180 75 196 219 227 214 707 1800.0000000000 79 707 55 55 1799.7600000000 1800.2700000000 0.5100000000 347 5039 4.0000000000 1 1 1800.0000000000 100.0000000000 55 100 2235.0727272727 False False 2297 2210 2116 2587 1670 2109 2439 2162 2461 2119 1762 1953 2180 2120 2427 2405 2583 2082 2049 2417 2458 2140 2524 2246 2506 2157 2435 2243 2165 1948 1827 2563 2406 2530 2201 2433 2682 2140 2239 2138 2588 2455 2366 1950 2268 2150 1933 2170 2359 2240 2202 2077 2102 2167 1773 708 1803.5200000000 79 708 34 31 1802.6900000000 1804.0300000000 1.3400000000 347 13310 1.0000000000 1 1 1803.5200000000 100.0000000000 31 100 211.7419354838 False False 405 106 331 132 90 123 283 493 234 116 383 138 488 124 540 185 154 312 142 179 69 265 99 85 306 86 140 120 170 143 123 709 1811.5500000000 79 709 50 49 1811.2700000000 1812.6300000000 1.3600000000 348 289 4.0000000000 1 1 1811.5500000000 100.0000000000 49 100 2822.4897959183 False False 2865 2997 3120 2699 2878 2786 2908 3103 2644 3029 2962 81 2646 2887 2406 3644 3012 3005 2965 2942 3086 3565 2880 2614 2977 2725 2798 2451 2991 2597 2782 2808 2872 3379 2509 2506 2969 2445 3068 3217 3104 3130 2770 2820 3052 3041 2430 2777 2360 710 1815.5000000000 79 710 43 42 1814.1100000000 1816.3000000000 2.1900000000 348 211 3.5000000000 2 2 1815.5200000000 100.0000000000 42 100 2454.3095238095 False False 3018 455 3120 2712 2773 2700 2885 3148 69 1774 2997 68 2709 2983 2346 3149 187 2956 353 3126 1494 2983 2657 3003 2541 3125 2514 2961 2747 3007 2514 2431 2922 2426 3046 3105 2609 2924 2991 2730 2563 2260 711 1822.3300000000 79 711 7 7 1821.8400000000 1822.7200000000 0.8800000000 350 6395 1.0000000000 1 1 1822.3300000000 100.0000000000 7 100 73.5714285714 False False 91 66 82 74 59 66 77 712 1826.6600000000 79 712 7 7 1825.9900000000 1826.8300000000 0.8400000000 352 10095 1.0000000000 1 1 1826.6600000000 100.0000000000 7 100 62.8571428571 False False 58 70 54 59 53 62 84 713 1828.5400000000 79 713 15 15 1827.9600000000 1828.9800000000 1.0200000000 352 11351 1.0000000000 1 1 1828.5400000000 100.0000000000 15 100 73.1333333333 False False 102 72 57 69 62 78 63 53 54 69 79 80 88 80 91 714 1835.0800000000 79 714 13 13 1834.3000000000 1835.7300000000 1.4300000000 354 12578 1.0000000000 1 1 1835.0800000000 100.0000000000 13 100 66.3076923076 False False 56 69 88 55 67 62 69 68 62 64 82 68 52 715 1839.9200000000 79 715 73 48 1838.8000000000 1840.9500000000 2.1500000000 358 13996 1.0000000000 1 1 1839.9200000000 100.0000000000 48 100 267.3750000000 False False 213 502 217 261 263 353 323 329 106 202 380 146 372 163 237 297 295 281 327 218 188 342 272 533 260 265 295 300 233 273 316 145 160 256 271 360 331 194 162 207 180 326 270 129 368 307 173 233 716 1849.1100000000 79 716 84 42 1847.6500000000 1850.1000000000 2.4500000000 362 2152 3.0000000000 1 1 1849.1100000000 100.0000000000 42 100 110.3095238095 False False 73 280 101 78 130 63 122 122 76 93 148 111 83 82 341 118 105 149 107 124 73 76 104 131 72 130 70 110 120 84 56 89 62 140 86 57 127 89 89 88 150 124 717 1854.8100000000 79 717 33 24 1853.9700000000 1855.7500000000 1.7800000000 365 5381 1.0000000000 1 1 1854.8100000000 100.0000000000 24 100 79.6250000000 False False 63 85 86 85 58 96 74 55 78 71 86 94 79 97 89 67 101 78 101 65 51 85 66 101 718 1858.0300000000 79 718 23 16 1857.3300000000 1859.3500000000 2.0200000000 365 2311 4.0000000000 1 1 1858.0300000000 100.0000000000 16 100 84.5625000000 False False 65 83 58 55 68 85 66 77 236 86 64 67 91 87 83 82 719 1866.3900000000 79 719 10 10 1865.9700000000 1866.8000000000 0.8300000000 370 8550 1.0000000000 1 1 1866.3900000000 100.0000000000 10 100 72.8000000000 False False 96 61 67 73 77 94 62 67 56 75 720 1875.0800000000 79 720 75 44 1873.8600000000 1876.3900000000 2.5300000000 372 9818 1.0000000000 1 1 1875.0800000000 100.0000000000 44 100 115.3863636363 False False 173 283 107 108 74 88 104 96 70 80 94 114 96 104 439 271 109 75 77 88 92 148 101 85 100 194 76 124 82 138 94 62 75 126 88 117 119 61 109 99 102 67 89 79 721 1900.0000000000 79 721 55 55 1899.7300000000 1900.3000000000 0.5700000000 382 10694 1.0000000000 1 1 1900.0000000000 100.0000000000 55 100 2396.7454545454 False False 2429 2649 2363 2999 2205 2494 2266 2198 2584 2150 2316 2419 1965 2413 2254 2610 2465 2482 2498 2389 2578 2804 2530 2219 2416 2482 2733 2491 2233 1945 1897 2517 2360 2572 2070 2653 2900 2348 2540 2392 2738 2503 2315 2125 2517 2056 2096 2327 2285 2478 2407 2347 2470 2424 1905 722 1913.5300000000 79 722 7 7 1913.3800000000 1914.1200000000 0.7400000000 386 12206 1.0000000000 1 1 1913.5300000000 100.0000000000 7 100 71.8571428571 False False 70 59 82 93 60 84 55 723 1916.4200000000 79 723 35 18 1914.4900000000 1917.3700000000 2.8800000000 387 2779 6.0000000000 1 1 1916.4200000000 100.0000000000 18 100 135.3888888888 False False 185 403 113 89 78 82 187 70 87 108 183 73 269 128 83 57 99 143 724 1929.7400000000 79 724 104 47 1927.8800000000 1931.9100000000 4.0300000000 391 14252 1.0000000000 1 1 1929.7400000000 100.0000000000 47 100 112.2553191489 False False 96 139 91 98 125 92 122 101 87 174 72 108 107 161 72 102 91 115 80 109 149 90 132 106 118 74 105 100 80 174 136 140 63 121 116 138 99 115 98 119 87 119 111 164 126 141 113 725 1939.9300000000 79 725 49 49 1939.1100000000 1940.6000000000 1.4900000000 397 1484 68.0000000000 1 1 1939.9300000000 100.0000000000 49 100 1778.3061224489 False False 2081 2418 1925 1613 1913 1779 2348 2394 71 802 696 2015 1883 2388 1453 625 2561 1773 2953 2835 3042 636 2561 1206 2236 2285 2811 1152 3111 1575 2054 1640 1985 584 1330 1620 2462 1433 2581 503 2722 441 1737 1789 1900 2121 1240 494 1360 726 1954.3900000000 79 726 36 24 1953.2500000000 1955.7100000000 2.4600000000 400 6417 1.0000000000 1 1 1954.3900000000 100.0000000000 24 100 78.6666666666 False False 89 91 90 79 103 61 80 52 87 111 62 64 116 63 74 81 89 67 76 67 78 75 66 67 727 1962.0700000000 79 727 15 14 1961.3600000000 1962.6400000000 1.2800000000 403 7822 1.0000000000 1 1 1962.0700000000 100.0000000000 14 100 71.5714285714 False False 95 88 66 77 60 69 54 59 77 72 76 64 62 83 728 1977.1300000000 79 728 35 30 1976.1500000000 1978.2400000000 2.0900000000 407 11402 1.0000000000 1 1 1977.1300000000 100.0000000000 30 100 76.3333333333 False False 63 106 86 72 89 69 93 81 99 60 86 83 68 58 76 74 58 84 62 73 81 67 102 58 80 68 71 78 78 67 729 1986.7600000000 79 729 23 17 1985.9700000000 1987.2600000000 1.2900000000 411 6944 0.6666666666 1 3 1986.5000000000 112.9806117918 17 100 95.2352941176 False False 82 69 80 159 151 114 124 88 77 136 69 84 88 81 68 73 76 730 1997.5000000000 79 730 52 47 1996.6500000000 1998.0000000000 1.3500000000 413 520 17.0000000000 1 1 1997.5000000000 100.0000000000 47 100 387.7872340425 False False 628 797 278 338 395 502 530 132 350 522 315 326 287 381 456 722 409 357 151 341 602 321 536 216 381 324 549 381 369 291 387 339 244 340 374 307 325 409 477 186 352 486 667 375 270 252 249 731 2010.6800000000 79 731 8 7 2010.0700000000 2010.9700000000 0.9000000000 418 15190 1.0000000000 1 1 2010.6800000000 100.0000000000 7 100 76.5714285714 False False 73 80 55 83 96 75 74 732 2044.2000000000 79 732 85 55 2042.5300000000 2045.1200000000 2.5900000000 429 5422 1.0000000000 1 1 2044.2000000000 100.0000000000 55 100 231.0181818181 False False 232 175 241 279 201 173 247 213 247 280 149 245 172 168 198 192 162 214 338 198 277 164 157 176 169 247 177 1006 162 227 213 246 207 246 230 212 206 194 213 195 205 232 210 265 212 345 273 165 219 213 178 247 254 233 207 733 2070.8300000000 79 733 79 47 2069.8600000000 2072.0000000000 2.1400000000 438 2819 2.0000000000 1 1 2070.8300000000 100.0000000000 47 100 162.0000000000 False False 155 267 159 152 195 130 174 191 79 144 190 138 150 154 120 178 192 212 152 229 124 190 196 215 157 138 162 191 178 107 187 181 153 182 163 148 125 138 240 91 156 178 150 150 114 95 144 734 2078.5400000000 79 734 49 49 2077.9400000000 2079.2600000000 1.3200000000 441 4035 59.0000000000 1 2 2078.5600000000 302.7026180143 49 100 2099.0000000000 False False 1447 2276 1313 1945 2226 2223 2944 2233 2198 1676 2145 70 2147 2777 2189 1736 2899 1203 2831 2729 3169 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2137.1500000000 1.0600000000 457 13272 1.0000000000 1 1 2136.7000000000 100.0000000000 47 100 2496.2553191489 False False 2720 1988 2460 2816 2492 2323 2573 2606 2354 2605 2289 2707 2451 2534 2694 1897 2492 2420 2185 2265 2826 2421 2300 2357 2858 2343 2305 2022 2393 2772 2665 2821 2631 2780 3067 2597 2468 2539 2870 2140 1656 2748 2328 2474 2810 2665 2597 739 2138.2100000000 79 739 12 12 2137.8100000000 2138.6200000000 0.8100000000 458 14457 1.0000000000 1 1 2138.2100000000 100.0000000000 12 100 1883.0000000000 False False 1916 2245 1378 2259 2121 1868 1614 1992 2073 1901 1575 1654 740 2200.0900000000 79 740 55 55 2199.7000000000 2200.4500000000 0.7500000000 475 2793 35.0000000000 1 1 2200.0900000000 100.0000000000 55 100 2261.1090909090 False False 2174 2273 2260 2416 2243 2297 2345 1666 2458 1945 2116 2209 1420 2750 2145 2630 2605 2439 2424 2136 2108 2268 2344 2408 2496 2525 2145 2594 2404 2003 1951 2437 2454 2449 1928 2660 2817 2421 2397 2224 2261 2493 2137 2167 2426 1777 1802 2013 2256 2167 2338 2123 2253 2194 1970 741 2242.9500000000 79 741 48 48 2242.0700000000 2243.7300000000 1.6600000000 483 3389 9.0000000000 1 1 2242.9500000000 100.0000000000 48 100 1267.7916666666 False False 1147 2197 1302 1360 973 1331 1129 1465 952 1576 1502 1050 1304 876 1215 1582 1756 1151 1409 1673 1393 1639 1146 1099 974 1657 1377 1031 1161 921 1286 979 1173 1318 1217 1141 1211 1120 1445 1322 836 1023 1356 1038 1325 1379 1321 1016 742 2278.3300000000 79 742 52 51 2277.1100000000 2279.0000000000 1.8900000000 492 1498 28.3333333333 1 3 2278.1900000000 267.8100698244 51 100 3513.4509803921 False False 3208 3233 3640 3800 3855 3888 3806 4003 55 3828 3792 4080 93 3552 4098 3986 3337 3678 4134 4111 3870 3761 3577 4092 3523 3892 4045 4010 4311 3974 3734 3161 3648 3219 3377 3807 3549 4042 4040 3901 3299 4070 2888 86 3494 3768 2864 3836 4062 3374 3735 743 2283.8500000000 79 743 47 47 2283.0400000000 2284.3900000000 1.3500000000 493 2529 16.0000000000 1 1 2283.8500000000 100.0000000000 47 100 1004.7872340425 False False 800 860 898 1078 1016 1248 975 1072 991 1075 884 955 872 916 1376 963 1181 1181 1432 822 978 999 1289 1081 1275 877 1154 1028 641 1026 797 793 1006 1085 1044 936 859 840 1260 815 1098 1121 691 1158 966 748 1065 744 2326.5200000000 79 744 76 49 2325.5900000000 2327.5000000000 1.9100000000 505 31 4.5000000000 1 2 2326.5000000000 261.5253676454 49 100 292.5918367346 False False 432 265 140 142 268 160 80 909 653 362 67 245 1102 132 582 66 459 166 142 804 85 96 224 230 262 232 793 179 435 118 383 59 218 883 171 155 104 131 155 136 76 249 333 163 72 216 804 119 80 745 2352.0100000000 79 745 63 38 2350.6000000000 2353.6800000000 3.0800000000 514 3684 2.0000000000 1 1 2352.0100000000 100.0000000000 38 100 122.6052631578 False False 167 304 266 118 108 98 103 74 101 137 67 94 96 79 234 101 101 99 154 136 153 83 107 98 177 131 100 130 61 83 101 101 95 84 114 103 179 122 746 2601.8700000000 79 746 41 29 2600.1200000000 2603.0400000000 2.9200000000 566 15141 1.0000000000 1 1 2601.8700000000 100.0000000000 29 100 76.0344827586 False False 71 70 58 67 51 75 72 60 83 57 71 91 84 95 86 103 78 77 72 85 67 89 100 72 71 95 78 57 70 747 2616.5800000000 79 747 47 47 2615.9800000000 2617.0000000000 1.0200000000 569 5760 1.0000000000 1 1 2616.5800000000 100.0000000000 47 100 2653.8085106383 False False 2719 2656 2862 2500 2276 2359 2617 2775 2776 2751 2430 2616 2744 2479 3139 2670 2776 2761 2600 2823 2596 2856 2668 2650 2440 2548 2213 2773 2560 2688 2474 2891 2954 2846 2440 2748 2435 2774 2938 2656 2588 2317 2724 2923 2391 3035 2274 748 2620.3000000000 79 748 26 26 2619.1700000000 2620.9600000000 1.7900000000 569 7544 1.0000000000 1 1 2620.3000000000 100.0000000000 26 100 1915.5000000000 False False 387 2139 989 2381 1964 2127 2595 1546 1366 2710 1979 1986 942 1648 2251 402 2619 2157 2332 2342 2355 2379 2046 2397 2860 904 749 2621.6600000000 79 749 18 18 2621.3400000000 2622.5600000000 1.2200000000 569 1110 0.8181818181 28 44 2621.6300000000 316.4981161668 18 100 2429.7222222222 False False 598 2647 2578 2635 2720 378 2704 2695 2922 2977 2763 2146 2494 2810 2665 2764 2700 2539 750 2656.6100000000 79 750 7 7 2656.1400000000 2656.7400000000 0.6000000000 580 9775 1.0000000000 1 1 2656.6100000000 100.0000000000 7 100 76.7142857142 False False 98 107 57 58 72 63 82 751 2657.7000000000 79 751 15 15 2657.1700000000 2658.1600000000 0.9900000000 580 11013 1.0000000000 1 1 2657.7000000000 100.0000000000 15 100 67.7333333333 False False 58 80 54 93 62 73 60 58 60 70 73 59 55 77 84 752 2719.7900000000 79 752 21 16 2718.8200000000 2720.8100000000 1.9900000000 598 12535 1.0000000000 1 1 2719.7900000000 100.0000000000 16 100 79.0625000000 False False 69 106 61 56 108 97 74 122 76 86 61 67 58 64 81 79 753 2786.2500000000 79 753 93 50 2784.2800000000 2787.1400000000 2.8600000000 615 13254 1.0000000000 1 1 2786.2500000000 100.0000000000 50 100 117.4400000000 False False 108 76 136 129 114 86 60 65 123 156 99 88 67 173 67 154 111 95 125 115 103 121 153 117 160 154 85 120 120 141 93 163 83 118 146 149 146 118 150 94 145 130 77 155 116 89 101 146 124 108 92539660-12ad-4c0d-9dea-43d836c92998 NA A279007 101 True False False 1 754 2798.7500000000 79 754 55 55 2798.3000000000 2799.3700000000 1.0700000000 617 425 0.7857142857 7 28 2798.7500000000 839.9352607475 55 100 6199.2727272727 False False 5712 3673 7006 6710 5486 5625 5485 1732 8070 8102 5438 5862 2938 10066 1128 7566 9609 3595 11097 3376 5603 8439 5615 5934 7947 8316 8444 6580 9714 4555 2401 8064 9276 5605 2338 8834 7797 8050 5224 4114 6990 7227 7818 5814 4719 7461 5475 1174 5193 5344 2020 10056 10632 6653 3258 755 2817.4100000000 79 755 67 45 2815.9100000000 2818.8300000000 2.9200000000 620 5061 1.0000000000 1 1 2817.4100000000 100.0000000000 45 100 171.2000000000 False False 267 122 117 77 199 77 464 368 184 100 190 90 292 54 338 76 100 331 61 101 140 286 150 84 384 159 182 95 203 160 410 99 137 104 87 95 78 105 66 66 227 99 154 453 73 756 2826.3300000000 79 756 73 43 2824.3900000000 2828.1300000000 3.7400000000 625 6845 1.0000000000 1 1 2826.3300000000 100.0000000000 43 100 164.9069767441 False False 192 75 89 73 215 68 99 204 355 66 194 122 143 210 64 353 113 135 180 124 229 208 227 373 224 121 98 222 92 226 304 163 151 109 80 197 142 91 180 130 80 230 140 757 2868.9100000000 79 757 64 34 2867.2400000000 2871.1300000000 3.8900000000 637 7635 1.0000000000 1 1 2868.9100000000 100.0000000000 34 100 119.7647058823 False False 161 69 145 90 192 258 85 138 167 199 81 123 101 87 142 171 121 136 81 87 138 185 109 98 60 68 127 77 61 66 106 88 83 172 758 3200.0000000000 79 758 82 55 3198.4900000000 3201.2500000000 2.7600000000 712 9089 1.0000000000 1 1 3200.0000000000 100.0000000000 55 100 226.9272727272 False False 287 118 329 232 164 347 171 81 326 315 139 142 102 211 111 256 275 113 242 189 121 315 382 136 349 207 202 534 344 118 123 311 224 135 138 244 256 266 426 85 265 267 493 139 120 281 126 73 138 153 136 354 356 386 128 759 954.5200000000 80 759 12 10 953.6300000000 955.3100000000 1.6800000000 1 10509 1.0000000000 1 1 954.5200000000 100.0000000000 10 100 76.8000000000 False False 91 73 57 63 107 78 63 91 66 79 760 956.3300000000 80 760 11 11 955.7800000000 956.7700000000 0.9900000000 1 11861 1.0000000000 1 1 956.3300000000 100.0000000000 11 100 79.6363636363 False False 61 99 70 90 52 90 69 64 69 110 102 761 959.8700000000 80 761 19 18 959.2000000000 960.8000000000 1.6000000000 3 15079 1.0000000000 1 1 959.8700000000 100.0000000000 18 100 95.9444444444 False False 78 109 263 54 94 59 56 216 76 62 85 68 67 61 80 90 99 110 762 961.3300000000 80 762 7 7 961.1500000000 961.7300000000 0.5800000000 4 5933 1.0000000000 1 1 961.3300000000 100.0000000000 7 100 72.2857142857 False False 90 65 70 67 77 61 76 763 962.1600000000 80 763 7 7 962.0600000000 962.4200000000 0.3600000000 5 7482 1.0000000000 1 1 962.1600000000 100.0000000000 7 100 77.0000000000 False False 109 66 59 66 83 65 91 764 964.8800000000 80 764 59 33 962.9000000000 966.5700000000 3.6700000000 7 8952 1.0000000000 1 1 964.8800000000 100.0000000000 33 100 81.5151515151 False False 71 85 83 99 116 92 105 91 108 79 77 62 81 55 81 82 61 90 83 76 61 54 80 100 64 79 65 54 76 103 60 66 151 765 971.4300000000 80 765 7 7 971.2700000000 971.5600000000 0.2900000000 8 7127 1.0000000000 2 2 971.6200000000 100.0000000000 7 100 183.5714285714 False False 199 145 554 63 73 184 67 766 974.2800000000 80 766 54 54 973.9700000000 975.4300000000 1.4600000000 9 3924 1.0000000000 4 7 974.2800000000 449.6323995789 54 100 1195.8518518518 False False 1458 1638 653 1258 1521 683 562 698 1623 1607 1001 1478 789 1080 1177 1173 385 1545 1342 1419 1484 1454 1609 1324 1122 1360 1310 1558 1465 723 1375 1519 1597 1547 841 694 461 1558 1660 1330 1451 1675 1466 1547 1172 822 663 354 347 1327 1477 1414 1202 578 767 979.8700000000 80 767 21 16 978.9600000000 980.9200000000 1.9600000000 9 12474 1.0000000000 1 1 979.8700000000 100.0000000000 16 100 73.0000000000 False False 54 56 84 90 79 56 74 89 99 69 69 56 76 77 59 81 768 983.8200000000 80 768 24 16 982.6700000000 984.0600000000 1.3900000000 9 13740 1.0000000000 1 1 983.8200000000 100.0000000000 16 100 80.3750000000 False False 142 64 72 73 68 94 92 53 63 65 89 75 53 81 94 108 769 991.0000000000 80 769 8 8 990.8600000000 991.5200000000 0.6600000000 13 14868 1.0000000000 1 1 991.0000000000 100.0000000000 8 100 64.2500000000 False False 71 63 61 57 69 63 67 63 770 995.7600000000 80 770 58 55 995.4300000000 996.7700000000 1.3400000000 16 5599 1.0000000000 1 1 995.7600000000 100.0000000000 55 100 221.2363636363 False False 197 242 197 236 205 238 133 178 289 245 189 215 166 276 220 241 138 217 261 80 242 301 303 239 187 270 302 217 253 171 208 272 282 195 225 242 219 139 273 272 225 300 251 245 225 201 208 159 108 125 226 266 244 255 155 771 1000.1700000000 80 771 63 40 999.1300000000 1001.4400000000 2.3100000000 17 6524 1.0000000000 1 1 1000.1700000000 100.0000000000 40 100 89.2000000000 False False 76 80 90 75 79 84 131 95 95 100 101 88 104 100 101 98 81 121 73 60 97 84 106 58 107 89 86 90 84 86 84 78 81 132 81 64 106 75 82 66 772 1006.1200000000 80 772 9 8 1005.6600000000 1006.7100000000 1.0500000000 20 8018 1.0000000000 1 1 1006.1200000000 100.0000000000 8 100 68.8750000000 False False 54 60 87 86 55 65 78 66 773 1014.2200000000 80 773 91 54 1013.5800000000 1015.4100000000 1.8300000000 24 9489 1.0000000000 1 1 1014.2200000000 100.0000000000 54 100 130.6296296296 False False 143 123 121 121 146 100 157 139 124 120 130 153 128 127 130 107 107 194 123 89 108 166 109 141 141 158 137 136 158 148 113 131 155 117 151 100 165 93 123 132 148 105 137 138 176 160 112 106 61 131 166 131 86 133 774 1020.9200000000 80 774 21 18 1019.7800000000 1021.8500000000 2.0700000000 26 10878 1.0000000000 1 1 1020.9200000000 100.0000000000 18 100 67.6666666666 False False 80 61 78 58 63 79 70 61 79 57 91 52 88 55 62 52 61 71 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 775 1031.4500000000 80 775 59 55 1030.8500000000 1032.3900000000 1.5400000000 29 3799 0.8846153846 22 26 1031.5000000000 193.0179219724 55 100 533.8545454545 False False 615 897 278 766 718 429 287 166 564 234 255 777 189 691 193 672 296 788 852 244 301 644 649 622 351 809 754 830 630 593 414 739 624 690 678 502 406 353 395 779 701 797 558 643 714 158 549 150 265 318 413 630 764 587 441 776 1036.2600000000 80 776 18 14 1035.1100000000 1037.0500000000 1.9400000000 31 12992 1.0000000000 1 1 1036.2600000000 100.0000000000 14 100 68.6428571428 False False 74 60 75 87 55 73 71 86 60 64 62 78 55 61 777 1041.3300000000 80 777 36 35 1040.5300000000 1042.5500000000 2.0200000000 32 14284 1.0000000000 1 1 1041.3300000000 100.0000000000 35 100 253.6285714285 False False 254 77 247 163 251 223 475 144 196 260 534 259 211 154 132 397 235 315 240 173 228 246 331 105 242 305 213 272 156 465 196 280 257 215 426 778 1043.1300000000 80 778 13 11 1042.8600000000 1043.4700000000 0.6100000000 33 4347 1.0000000000 1 1 1043.1300000000 100.0000000000 11 100 95.5454545454 False False 127 99 83 91 64 149 91 128 63 86 70 779 1045.6700000000 80 779 59 50 1044.8600000000 1046.9400000000 2.0800000000 33 8619 1.0000000000 1 1 1045.6700000000 100.0000000000 50 100 242.5800000000 False False 296 61 422 288 174 130 173 171 455 100 275 400 273 91 402 126 127 365 256 171 333 171 396 334 427 236 243 81 328 277 364 279 174 174 225 204 350 303 294 124 398 395 174 64 182 72 105 269 283 114 780 1053.4500000000 80 780 15 14 1052.6700000000 1053.7200000000 1.0500000000 37 10050 1.0000000000 1 1 1053.4500000000 100.0000000000 14 100 74.2142857142 False False 69 63 80 100 63 84 65 92 70 94 65 64 65 65 781 1054.4400000000 80 781 10 9 1054.2600000000 1054.5600000000 0.3000000000 38 11427 1.0000000000 1 1 1054.4400000000 100.0000000000 9 100 69.5555555555 False False 68 74 60 85 70 73 56 83 57 782 1061.7200000000 80 782 9 9 1061.2300000000 1062.2100000000 0.9800000000 39 12807 1.0000000000 1 1 1061.7200000000 100.0000000000 9 100 68.8888888888 False False 51 72 84 57 64 70 80 76 66 783 1076.2800000000 80 783 77 49 1075.1100000000 1078.2100000000 3.1000000000 46 13475 1.0000000000 1 1 1076.2800000000 100.0000000000 49 100 124.3061224489 False False 207 144 118 138 88 118 106 74 142 120 65 217 144 146 86 68 99 160 161 166 151 154 62 129 135 145 83 164 142 147 151 142 194 81 74 76 155 135 132 119 85 74 82 116 88 178 118 138 74 784 1085.6900000000 80 784 67 54 1084.5800000000 1087.0200000000 2.4400000000 48 14778 1.0000000000 1 1 1085.6900000000 100.0000000000 54 100 314.3703703703 False False 305 64 572 373 172 539 369 73 241 168 245 386 88 541 256 424 649 169 252 333 152 312 248 115 320 422 289 426 254 159 363 383 316 259 251 609 532 715 270 101 335 334 157 262 316 414 238 93 370 391 251 372 342 386 785 1088.2000000000 80 785 12 10 1087.4000000000 1088.8100000000 1.4100000000 48 5619 1.0000000000 1 1 1088.2000000000 100.0000000000 10 100 128.7000000000 False False 310 72 118 106 75 72 82 69 302 81 786 1094.9700000000 80 786 86 53 1093.6800000000 1096.5900000000 2.9100000000 52 6549 1.0000000000 1 1 1094.9700000000 100.0000000000 53 100 127.2264150943 False False 93 96 176 123 83 93 106 83 189 160 190 109 152 139 156 79 178 148 78 122 81 92 67 161 113 152 103 100 118 154 106 197 94 141 101 105 112 176 91 130 129 184 125 217 127 147 68 128 121 130 162 176 82 787 1117.1800000000 80 787 24 19 1116.4800000000 1118.3200000000 1.8400000000 63 8044 1.0000000000 1 1 1117.1800000000 100.0000000000 19 100 78.6315789473 False False 69 99 67 78 67 93 59 53 89 77 73 69 105 102 101 70 77 63 83 788 1131.7900000000 80 788 63 47 1130.7200000000 1133.1300000000 2.4100000000 70 1865 0.7500000000 1 4 1131.5100000000 262.1860614726 47 100 118.8085106382 False False 93 137 87 83 177 108 114 401 146 101 152 100 121 220 96 65 173 72 65 57 83 85 55 121 78 191 74 54 111 78 144 222 75 112 89 86 117 62 131 124 125 152 238 81 59 107 162 789 1140.4200000000 80 789 19 16 1139.3200000000 1141.0500000000 1.7300000000 71 10908 1.0000000000 1 1 1140.4200000000 100.0000000000 16 100 76.2500000000 False False 79 89 57 73 88 83 88 55 66 86 78 89 62 75 78 74 790 1157.7600000000 80 790 74 50 1157.0500000000 1159.2000000000 2.1500000000 77 11614 1.0000000000 1 1 1157.7600000000 100.0000000000 50 100 121.2800000000 False False 97 172 86 136 144 151 121 93 75 140 57 152 150 175 106 147 136 61 126 117 145 71 154 173 151 126 94 116 129 87 113 98 126 118 134 76 127 141 142 105 97 143 102 166 121 64 138 170 65 130 791 1178.4600000000 80 791 45 43 1177.4200000000 1179.3900000000 1.9700000000 86 3789 2.5000000000 1 2 1178.4800000000 108.7294819154 43 100 783.3488372093 False False 1395 951 776 837 360 599 1259 66 227 875 514 503 382 981 1511 1630 1240 1693 85 1592 279 1013 871 1160 268 1566 312 954 663 1078 206 526 1117 519 1126 1041 96 460 392 1283 685 250 343 792 1190.0800000000 80 792 28 15 1189.1500000000 1190.9800000000 1.8300000000 89 9393 1.0000000000 2 2 1190.1200000000 102.0443506961 15 100 99.8000000000 False False 129 76 112 88 80 91 100 130 70 131 67 94 124 128 77 793 1196.6600000000 80 793 7 7 1196.3800000000 1196.9400000000 0.5600000000 91 3756 0.4000000000 9 10 1196.7400000000 100.0000000000 7 100 104.0000000000 False False 62 232 77 69 71 128 89 794 1200.1100000000 80 794 64 55 1199.7100000000 1201.2900000000 1.5800000000 93 8615 1.0000000000 1 1 1200.1100000000 100.0000000000 55 100 236.3818181818 False False 261 240 237 289 226 187 144 347 254 232 216 170 329 303 219 272 267 205 249 131 270 288 319 235 242 248 287 267 280 256 204 214 291 212 265 194 238 126 218 214 263 232 252 175 200 251 244 328 125 139 244 223 238 249 192 795 1214.4600000000 80 795 25 22 1213.9000000000 1215.0100000000 1.1100000000 98 10047 1.0000000000 1 1 1214.4600000000 100.0000000000 22 100 78.6818181818 False False 69 78 79 102 83 84 62 60 136 70 63 80 70 73 96 127 62 75 63 76 64 59 796 1236.0800000000 80 796 55 55 1235.5700000000 1236.9700000000 1.4000000000 108 1618 6.0000000000 1 1 1236.0800000000 100.0000000000 55 100 260.0363636363 False False 279 256 255 273 231 225 241 194 196 314 221 237 204 289 234 286 262 257 310 259 247 310 279 225 310 309 328 298 292 235 219 300 322 262 215 289 299 286 289 236 278 289 287 238 275 258 248 209 213 216 244 282 215 287 190 797 1241.7200000000 80 797 16 8 1241.0600000000 1242.3500000000 1.2900000000 110 3527 1.0000000000 2 2 1241.5800000000 100.0000000000 8 100 108.7500000000 False False 67 87 74 159 131 106 126 120 798 1252.9800000000 80 798 61 47 1252.3000000000 1253.6900000000 1.3900000000 114 13466 1.0000000000 1 1 1252.9800000000 100.0000000000 47 100 184.3617021276 False False 135 123 215 208 172 133 268 170 123 205 216 160 171 131 182 186 253 216 252 70 256 190 164 223 177 186 286 215 152 238 141 89 250 228 256 194 205 118 299 85 131 154 146 258 178 77 180 799 1259.5600000000 80 799 52 36 1258.3800000000 1260.4200000000 2.0400000000 118 14769 1.0000000000 1 1 1259.5600000000 100.0000000000 36 100 72.7222222222 False False 89 84 69 52 61 70 68 108 67 65 66 59 89 74 72 55 71 74 59 63 132 70 63 70 57 69 80 81 65 85 77 65 66 83 66 74 800 1262.5500000000 80 800 13 12 1261.8800000000 1262.8100000000 0.9300000000 118 5478 1.0000000000 1 1 1262.5500000000 100.0000000000 12 100 117.5000000000 False False 171 69 223 69 149 59 80 107 185 61 55 182 7c6a2ded-5e15-4dfb-bf48-f9d231169779 Piperidine-2-carboxylic acid Acid (N-heterocycle) M000528 101 (S)- C6H11NO2 InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 3105-95-1 ChEBI:30913 C00408 81bd4d37-ca97-4111-978a-375494f74699 Piperidine-2-carboxylic acid (1TMS) A127012 101 C9H19NO2Si True False False 1 801 1272.1200000000 80 801 41 40 1271.5700000000 1272.5900000000 1.0200000000 121 6486 0.6250000000 6 8 1272.1600000000 158.3415000315 40 100 311.2750000000 False False 131 380 277 273 225 328 385 160 340 219 261 158 484 470 736 447 511 450 184 189 364 471 189 446 285 247 435 323 478 256 341 193 380 359 174 182 192 312 103 113 802 1296.3300000000 80 802 50 44 1295.6600000000 1297.0800000000 1.4200000000 130 2004 5.0000000000 1 1 1296.3300000000 100.0000000000 44 100 2208.2954545454 False False 1332 1431 11114 544 646 2233 6020 1173 623 72 1319 574 12033 224 10777 1777 2154 838 4413 1255 218 999 591 4506 221 1247 145 1273 1899 3882 389 220 284 1107 510 1455 893 64 6982 6580 1108 717 248 1075 803 1322.0800000000 80 803 58 45 1321.0300000000 1322.9300000000 1.9000000000 142 9926 1.0000000000 1 1 1322.0800000000 100.0000000000 45 100 121.2000000000 False False 73 179 77 140 127 129 121 90 57 177 106 102 135 127 163 158 110 140 101 154 123 161 142 114 112 140 146 104 132 125 91 117 113 125 145 76 141 126 123 59 131 102 136 88 116 804 1347.1700000000 80 804 62 48 1346.0400000000 1347.8500000000 1.8100000000 153 10670 1.0000000000 1 1 1347.1700000000 100.0000000000 48 100 148.7083333333 False False 137 223 100 205 172 87 107 107 75 137 184 136 132 215 135 160 69 185 144 97 190 213 181 160 167 136 164 179 209 152 91 120 121 96 239 118 206 132 145 129 142 126 162 68 154 217 140 174 805 1350.4600000000 80 805 32 25 1349.7600000000 1351.3100000000 1.5500000000 154 4247 5.0000000000 1 1 1350.4600000000 100.0000000000 25 100 99.3600000000 False False 76 106 103 130 61 241 56 246 62 82 101 71 73 66 106 56 86 66 90 70 66 143 183 69 75 806 1364.8200000000 80 806 10 8 1364.2300000000 1365.4200000000 1.1900000000 159 7213 0.1818181818 7 11 1364.7700000000 118.8186812642 8 100 111.0000000000 False False 97 60 178 209 60 70 111 103 807 1370.7400000000 80 807 54 53 1370.1600000000 1371.2300000000 1.0700000000 162 5179 0.6000000000 3 10 1370.7600000000 276.0701983876 53 100 433.4339622641 False False 362 592 441 485 507 506 406 56 431 73 274 504 58 611 481 550 470 610 485 83 499 528 412 285 597 545 524 521 452 452 533 511 404 400 458 317 555 306 423 551 614 447 383 479 77 469 463 557 200 519 631 463 412 808 1382.8600000000 80 808 58 48 1382.0300000000 1383.4400000000 1.4100000000 167 1893 1.0000000000 1 1 1382.8600000000 100.0000000000 48 100 180.3125000000 False False 206 281 120 111 197 211 204 167 115 176 232 159 245 219 156 256 200 174 175 109 182 219 154 180 192 155 193 203 170 198 173 134 148 115 168 180 219 169 148 228 155 210 224 89 207 238 91 200 809 1390.0800000000 80 809 58 48 1389.5500000000 1390.5500000000 1.0000000000 171 6308 1.0000000000 1 1 1390.0800000000 100.0000000000 48 100 151.4166666666 False False 118 217 92 152 209 163 138 124 78 200 184 159 185 151 145 228 148 157 170 91 144 184 178 129 198 166 187 180 156 99 129 119 159 72 162 133 163 139 147 129 120 167 159 101 167 181 133 158 810 1418.5100000000 80 810 78 53 1418.0400000000 1419.1900000000 1.1500000000 187 7813 1.0000000000 1 1 1418.5100000000 100.0000000000 53 100 122.6603773584 False False 117 130 112 114 150 115 127 173 112 82 152 58 104 112 101 125 165 93 78 147 143 144 138 82 142 58 130 118 149 125 118 135 130 87 149 95 118 151 123 100 122 117 151 125 124 120 126 153 150 136 151 107 117 811 1451.9500000000 80 811 59 46 1451.1600000000 1452.6000000000 1.4400000000 201 9279 1.0000000000 1 1 1451.9500000000 100.0000000000 46 100 76.4782608695 False False 67 85 64 71 74 77 92 83 73 68 108 82 78 78 64 84 98 96 63 67 73 76 71 77 71 63 72 89 66 78 66 70 67 82 66 84 70 91 86 85 85 71 64 64 86 73 812 1455.4600000000 80 812 64 53 1454.8500000000 1455.9300000000 1.0800000000 202 4796 2.0000000000 2 2 1455.4200000000 100.0000000000 53 100 156.2264150943 False False 147 175 176 151 149 186 182 120 184 102 178 91 151 141 167 148 177 147 186 164 185 185 183 184 105 184 150 180 171 157 169 173 107 175 164 179 188 140 148 158 133 150 153 109 101 168 160 197 157 174 170 63 138 813 1463.0200000000 80 813 50 47 1462.5500000000 1463.4700000000 0.9200000000 206 1066 3.0000000000 3 3 1462.9800000000 100.0000000000 47 100 186.2553191489 False False 95 256 201 170 215 216 187 221 131 251 261 150 221 177 210 315 124 208 246 319 252 343 188 126 147 237 180 122 137 119 152 152 142 129 183 162 151 169 309 117 185 210 85 218 134 109 122 814 1475.9000000000 80 814 44 38 1475.3000000000 1476.7500000000 1.4500000000 211 672 3.0000000000 1 1 1475.9000000000 100.0000000000 38 100 159.5000000000 False False 104 92 110 123 56 51 126 392 78 67 67 182 507 113 87 66 453 84 213 137 70 163 69 117 105 389 202 138 108 379 70 327 76 67 88 125 363 97 815 1500.0000000000 80 815 55 55 1499.8300000000 1500.3700000000 0.5400000000 221 5296 1.0000000000 1 1 1500.0000000000 100.0000000000 55 100 325.4363636363 False False 341 347 318 263 309 361 277 353 328 298 307 392 325 337 291 322 317 313 352 408 300 316 282 339 321 343 395 368 340 281 301 321 298 331 317 338 329 317 269 334 331 322 323 373 328 254 345 378 336 340 313 344 309 281 323 816 1521.9500000000 80 816 56 49 1521.1900000000 1522.3500000000 1.1600000000 232 4844 1.0000000000 2 3 1521.9200000000 159.0663194091 49 100 286.9183673469 False False 142 259 156 355 240 284 273 266 311 428 272 265 235 378 535 282 158 146 190 214 463 230 356 298 322 251 337 209 267 143 314 141 515 427 369 271 327 225 374 265 140 360 339 302 187 258 345 379 256 817 1527.7800000000 80 817 51 47 1527.1200000000 1528.3400000000 1.2200000000 234 4186 4.0000000000 1 1 1527.7800000000 100.0000000000 47 100 216.2765957446 False False 146 185 336 310 184 89 191 281 385 169 193 77 348 506 63 77 84 209 115 353 272 321 179 215 105 287 111 335 108 215 103 121 273 364 210 250 110 395 268 244 109 89 128 223 236 414 179 818 1569.2200000000 80 818 12 10 1568.6200000000 1569.9800000000 1.3600000000 256 10018 1.0000000000 1 1 1569.2200000000 100.0000000000 10 100 67.3000000000 False False 58 80 66 57 66 64 81 76 60 65 819 1583.5400000000 80 819 37 32 1582.4900000000 1583.9100000000 1.4200000000 262 2556 0.6764705882 30 34 1583.4800000000 218.3864537619 32 100 422.8437500000 False False 479 916 54 408 676 643 163 111 219 522 716 1023 678 533 78 574 768 72 132 490 166 670 75 127 192 440 207 813 453 744 318 71 820 1599.5700000000 80 820 68 41 1598.8400000000 1600.2000000000 1.3600000000 272 11821 1.0000000000 1 1 1599.5700000000 100.0000000000 41 100 95.6585365853 False False 114 132 93 127 105 67 129 90 107 59 104 103 82 73 89 82 94 99 70 74 102 81 67 135 75 91 76 72 107 102 82 128 130 111 86 113 105 91 89 92 94 821 1612.3000000000 80 821 52 43 1611.6500000000 1612.8700000000 1.2200000000 276 357 7.0000000000 1 2 1612.3200000000 219.0488230810 43 100 164.4418604651 False False 98 206 145 70 190 196 165 147 117 181 151 311 113 99 324 104 72 73 191 251 80 165 173 103 135 201 117 99 194 478 202 94 148 137 134 95 188 301 256 135 218 88 126 822 1631.6800000000 80 822 8 7 1630.9700000000 1632.2800000000 1.3100000000 284 14153 1.0000000000 1 1 1631.6800000000 100.0000000000 7 100 73.5714285714 False False 72 68 60 63 80 62 110 823 1644.8500000000 80 823 14 13 1644.6400000000 1645.0000000000 0.3600000000 289 841 0.4000000000 10 10 1644.8500000000 102.1356767356 13 100 69.6923076923 False False 62 58 80 76 62 53 70 55 56 70 112 60 92 824 1665.0200000000 80 824 52 46 1664.7400000000 1665.6800000000 0.9400000000 296 2437 4.0000000000 1 1 1665.0200000000 100.0000000000 46 100 250.5869565217 False False 106 469 247 211 301 212 179 234 275 262 199 333 207 344 342 132 155 138 241 314 161 379 370 260 241 350 67 128 72 418 81 455 334 242 196 238 222 247 199 308 365 291 227 356 263 156 825 1745.6900000000 80 825 55 33 1744.8500000000 1746.5900000000 1.7400000000 333 2233 0.8000000000 1 5 1745.4900000000 114.9771581920 33 100 92.2121212121 False False 58 107 71 102 92 102 77 107 99 75 78 76 101 97 160 132 122 70 142 69 71 119 81 112 72 59 71 109 85 97 87 82 61 826 1800.0500000000 80 826 59 55 1799.7000000000 1800.8700000000 1.1700000000 347 9353 1.0000000000 1 1 1800.0500000000 100.0000000000 55 100 413.4181818181 False False 437 379 238 509 330 319 490 456 516 540 303 294 478 391 531 385 554 352 345 520 501 314 429 463 454 298 463 353 368 362 343 394 451 398 439 492 551 347 406 434 498 409 462 279 406 441 370 599 437 457 354 366 308 370 355 827 1803.4300000000 80 827 26 25 1802.8200000000 1804.2200000000 1.4000000000 347 12518 1.0000000000 1 1 1803.4300000000 100.0000000000 25 100 134.0800000000 False False 296 514 122 93 122 98 125 81 115 64 267 111 264 120 70 71 88 91 66 79 81 92 151 88 83 828 1811.5600000000 80 828 49 48 1811.2300000000 1812.5700000000 1.3400000000 348 203 21.2000000000 4 5 1811.5900000000 112.4830209805 48 100 804.1250000000 False False 786 770 809 757 724 743 749 817 858 832 828 682 816 739 1246 819 804 789 791 832 1010 788 941 784 773 729 757 791 713 774 701 805 1045 754 729 820 710 798 951 758 883 715 730 821 830 747 893 657 829 1815.5200000000 80 829 38 38 1814.0300000000 1816.2600000000 2.2300000000 348 249 5.5000000000 2 2 1815.5200000000 100.0000000000 38 100 664.2894736842 False False 750 112 825 696 708 572 811 824 705 735 642 762 255 799 793 852 791 800 776 871 312 825 643 737 730 759 306 325 787 208 729 842 678 709 772 747 382 673 830 1839.6300000000 80 830 68 46 1838.7800000000 1840.5100000000 1.7300000000 358 1969 2.0000000000 1 1 1839.6300000000 100.0000000000 46 100 125.5000000000 False False 93 216 116 119 150 142 129 125 76 122 167 108 139 110 119 162 99 126 128 87 102 113 166 174 76 109 158 146 103 118 100 75 103 111 143 146 145 106 98 130 99 144 195 130 140 110 831 1848.5200000000 80 831 45 33 1847.4500000000 1849.2300000000 1.7800000000 362 2197 6.0000000000 1 1 1848.5200000000 100.0000000000 33 100 114.3636363636 False False 108 357 136 71 78 120 109 102 77 102 584 125 68 115 104 69 59 71 114 107 61 98 128 54 120 62 72 60 78 115 69 83 98 832 1857.6600000000 80 832 39 27 1856.6900000000 1858.0500000000 1.3600000000 365 2281 0.1923076923 18 26 1857.6600000000 164.0960186576 27 100 100.2962962962 False False 86 235 106 56 74 85 78 95 74 383 85 73 122 71 57 89 89 61 63 136 96 88 69 90 88 94 65 833 1874.7200000000 80 833 50 37 1874.2400000000 1875.7900000000 1.5500000000 372 756 0.7142857142 3 7 1874.7200000000 104.2434907489 37 100 126.1081081081 False False 154 341 142 58 89 63 113 89 75 95 97 102 592 329 66 85 132 87 138 51 74 104 213 132 135 92 55 106 73 103 76 94 150 80 87 115 79 834 1900.0000000000 80 834 57 55 1899.7300000000 1900.5900000000 0.8600000000 382 11478 1.0000000000 1 1 1900.0000000000 100.0000000000 55 100 546.5454545454 False False 577 521 540 672 460 609 458 461 611 546 469 600 461 634 503 568 632 577 559 555 526 654 632 600 534 637 611 614 581 440 503 576 579 611 553 487 584 534 554 484 648 579 577 488 570 449 438 480 495 499 589 454 544 511 432 835 1916.3300000000 80 835 7 7 1915.9700000000 1916.5600000000 0.5900000000 387 2741 3.0000000000 1 1 1916.3300000000 100.0000000000 7 100 107.4285714285 False False 137 80 74 118 96 138 109 836 1929.6600000000 80 836 61 47 1929.0500000000 1930.3600000000 1.3100000000 391 3223 1.3333333333 3 3 1929.7100000000 100.0000000000 47 100 165.2765957446 False False 119 223 142 137 165 161 127 92 148 220 185 139 166 213 145 182 148 150 156 262 196 221 202 212 128 155 159 158 201 152 174 104 170 133 211 150 178 115 161 145 169 138 218 140 193 139 166 837 1939.9200000000 80 837 51 48 1939.1800000000 1940.7200000000 1.5400000000 397 1483 18.0000000000 1 1 1939.9200000000 100.0000000000 48 100 529.4791666666 False False 581 712 560 444 589 564 691 669 228 143 572 580 684 401 136 963 575 874 869 1075 166 905 285 542 641 827 364 870 424 590 367 593 143 379 436 666 395 762 117 771 102 563 635 600 583 330 93 356 838 1997.6100000000 80 838 37 35 1997.0700000000 1998.1800000000 1.1100000000 413 548 4.0000000000 1 1 1997.6100000000 100.0000000000 35 100 123.3714285714 False False 187 367 240 75 126 127 66 145 70 81 108 135 200 102 97 98 194 104 178 96 66 139 65 102 89 81 67 75 86 92 132 86 128 206 108 839 2070.4100000000 80 839 11 10 2069.8300000000 2070.7800000000 0.9500000000 438 2809 1.3333333333 3 3 2070.7000000000 100.0000000000 10 100 65.6000000000 False False 89 72 63 56 61 55 63 69 66 62 840 2078.6100000000 80 840 49 47 2078.0800000000 2079.2200000000 1.1400000000 441 4081 120.0000000000 1 1 2078.6100000000 100.0000000000 47 100 676.8297872340 False False 419 699 653 587 664 897 765 683 556 660 687 901 734 566 992 351 855 812 888 558 904 626 740 911 914 721 1050 652 512 598 376 495 625 781 714 764 609 519 944 364 655 653 402 594 641 443 677 841 2130.3400000000 80 841 24 24 2129.6900000000 2130.7500000000 1.0600000000 456 9568 1.0000000000 1 1 2130.3400000000 100.0000000000 24 100 71.5416666666 False False 96 61 84 64 67 64 91 82 70 90 77 69 79 63 62 64 59 85 56 67 81 54 68 64 842 2136.9900000000 80 842 59 48 2136.1800000000 2138.5500000000 2.3700000000 457 1656 25.0000000000 1 1 2136.9900000000 100.0000000000 48 100 2805.3750000000 False False 3028 1798 2741 2964 3151 3168 2812 3273 2884 2756 2740 2830 2474 2849 3251 2242 2323 2486 2603 2517 2863 2639 3058 2619 3096 2551 2561 2469 2816 2957 2915 3267 2731 3110 3034 3032 3030 2971 2754 2462 2082 2829 3070 2726 3173 3136 2842 2975 843 2174.2200000000 80 843 54 48 2173.6900000000 2174.9200000000 1.2300000000 467 11994 1.0000000000 1 1 2174.2200000000 100.0000000000 48 100 162.8125000000 False False 76 248 158 176 184 188 177 163 151 184 176 165 165 151 130 219 155 220 196 209 125 173 168 165 124 163 179 227 120 123 163 138 147 147 122 163 148 152 138 223 97 191 135 114 193 216 135 135 844 2192.8300000000 80 844 43 33 2191.7200000000 2193.4900000000 1.7700000000 472 13168 1.0000000000 1 1 2192.8300000000 100.0000000000 33 100 82.2121212121 False False 126 65 93 95 75 73 76 96 62 62 93 81 107 65 133 87 91 106 62 63 89 81 91 100 72 71 69 52 96 70 68 63 80 845 2200.0000000000 80 845 56 55 2199.6200000000 2200.4500000000 0.8300000000 475 5681 1.0000000000 1 1 2200.0000000000 100.0000000000 55 100 610.7636363636 False False 665 591 635 658 478 629 602 485 649 499 564 679 364 652 523 517 623 577 530 596 597 698 710 711 700 626 665 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74042 96324 95063 84680 90916 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 848 2283.7800000000 80 848 48 48 2283.2800000000 2284.7100000000 1.4300000000 493 2494 0.6338028169 9 71 2283.7700000000 2384.2622766174 48 100 7227.7916666666 False False 5757 12099 6566 6467 7304 7014 9061 7313 6098 7067 8136 6687 7236 6190 5674 9829 7665 8994 8505 10498 5967 8613 6483 9416 5709 8014 7337 8224 7304 4674 7757 5634 6004 6758 6803 7204 7486 6508 5634 9541 3925 7338 7792 5405 7690 7710 5891 5953 849 2342.5700000000 80 849 49 48 2342.0300000000 2342.9900000000 0.9600000000 512 11439 1.0000000000 1 1 2342.5700000000 100.0000000000 48 100 448.9583333333 False False 484 666 321 575 285 289 634 250 453 551 306 394 507 532 327 481 452 497 588 525 488 559 465 484 375 437 508 402 501 329 407 438 214 421 505 477 482 270 501 795 492 504 453 263 292 439 343 589 850 2616.6100000000 80 850 47 47 2615.9800000000 2617.0400000000 1.0600000000 569 1170 24.0000000000 1 1 2616.6100000000 100.0000000000 47 100 1058.2553191489 False False 1062 1016 1106 982 904 915 1040 1100 1141 1197 956 1039 1076 1083 1285 1052 1015 1093 1028 1113 1321 1117 1076 1031 914 986 1145 1062 1097 1030 933 1074 1257 1088 918 1084 875 1101 1225 1021 1031 978 1056 1002 959 1305 849 851 2620.5600000000 80 851 47 45 2619.0000000000 2622.4700000000 3.4700000000 569 1110 0.8181818181 43 44 2621.6300000000 117.0226327374 45 100 773.8444444444 False False 176 265 72 851 258 935 942 1034 878 863 744 590 936 646 1122 1033 145 1024 984 1124 1153 1138 722 1016 720 974 747 987 650 402 181 1079 676 870 1002 803 1069 1007 919 862 494 437 880 1246 167 852 2799.1100000000 80 852 55 55 2798.5700000000 2799.9300000000 1.3600000000 617 14371 1.0000000000 1 1 2799.1100000000 100.0000000000 55 100 620.9818181818 False False 671 463 689 690 533 608 569 200 593 651 545 528 330 935 224 779 817 491 1085 392 433 699 653 677 716 802 891 755 854 400 269 795 879 595 249 785 665 876 610 553 656 651 757 533 606 847 660 203 551 602 299 878 894 719 349 853 3200.0000000000 80 853 58 44 3198.7100000000 3201.0400000000 2.3300000000 712 4430 1.0000000000 1 1 3200.0000000000 100.0000000000 44 100 116.1136363636 False False 112 70 165 115 84 140 126 178 80 148 76 147 139 137 75 114 155 147 105 88 123 185 69 65 154 164 77 104 147 95 207 65 113 118 148 67 116 60 72 74 139 118 156 72 854 954.5000000000 81 854 66 47 953.2700000000 955.9600000000 2.6900000000 1 6372 1.0000000000 1 1 954.5000000000 100.0000000000 47 100 216.0851063829 False False 101 111 268 375 311 391 299 230 347 430 101 298 87 70 332 341 360 158 187 98 111 262 113 78 87 172 384 108 81 217 106 223 221 123 98 143 104 137 224 462 375 247 235 121 168 222 439 855 974.3100000000 81 855 54 54 973.9500000000 975.4000000000 1.4500000000 9 3924 1.0000000000 5 7 974.2800000000 438.6636586084 54 100 1164.3888888888 False False 1384 1384 626 1308 1564 620 630 763 1323 1462 985 1491 845 1072 1291 1071 368 1557 1247 1412 1254 1499 1619 1346 1193 1273 1201 1551 1394 625 1368 1452 1603 1559 842 660 485 1536 1578 1350 1329 1594 1328 1438 1120 806 723 351 453 1296 1502 1407 1158 581 856 980.3400000000 81 856 16 14 979.9800000000 980.7700000000 0.7900000000 9 9019 1.0000000000 1 1 980.3400000000 100.0000000000 14 100 86.0000000000 False False 78 108 99 99 110 72 109 76 52 81 83 89 62 86 857 981.3900000000 81 857 8 7 981.1000000000 981.4500000000 0.3500000000 9 10798 1.0000000000 1 1 981.3900000000 100.0000000000 7 100 74.0000000000 False False 83 89 70 61 75 61 79 858 982.1300000000 81 858 13 9 981.8700000000 982.4500000000 0.5800000000 9 3939 2.0000000000 1 1 982.1300000000 100.0000000000 9 100 89.6666666666 False False 63 79 154 99 75 65 87 83 102 859 988.4500000000 81 859 54 54 988.2200000000 989.2000000000 0.9800000000 11 5115 1.0000000000 3 10 988.4700000000 349.2596670115 54 100 925.2962962962 False False 1173 1362 576 1526 747 707 599 348 904 837 604 1217 392 1174 1385 1323 739 1012 933 1653 1198 786 980 724 1456 1420 1436 877 564 465 1082 1353 1215 803 917 1265 736 721 934 1120 1096 799 803 1117 604 590 345 505 465 1373 800 970 870 366 860 994.8600000000 81 860 65 55 994.1200000000 996.6100000000 2.4900000000 16 5628 1.0000000000 1 1 994.8600000000 100.0000000000 55 100 255.4727272727 False False 269 221 186 265 211 261 110 168 280 740 160 206 148 250 184 185 144 246 715 77 182 311 314 207 435 274 272 248 385 198 166 293 239 180 223 264 181 141 425 177 219 291 474 215 185 639 175 143 67 73 192 497 268 354 118 861 1000.0600000000 81 861 57 55 999.6500000000 1000.6900000000 1.0400000000 17 7061 1.0000000000 1 1 1000.0600000000 100.0000000000 55 100 168.4545454545 False False 162 134 124 142 193 174 136 321 151 215 197 140 300 155 188 177 85 153 215 67 180 181 162 176 179 148 184 109 148 219 167 172 194 171 185 166 119 132 151 176 141 159 144 148 144 155 296 330 127 65 108 206 169 154 171 862 1014.5600000000 81 862 30 25 1013.8600000000 1015.7300000000 1.8700000000 24 8378 1.0000000000 1 1 1014.5600000000 100.0000000000 25 100 79.3200000000 False False 55 87 65 70 68 83 75 60 105 79 90 89 70 101 87 65 100 79 61 104 84 81 73 74 78 863 1031.3300000000 81 863 57 55 1030.6000000000 1032.1300000000 1.5300000000 29 3801 20.0000000000 1 1 1031.3300000000 100.0000000000 55 100 650.1636363636 False False 637 1025 331 950 875 527 389 266 709 294 350 1023 264 886 277 861 416 889 1007 307 459 721 761 767 371 1054 903 1039 758 761 537 875 860 896 754 523 307 467 469 887 836 994 617 788 909 204 678 223 376 316 499 740 923 690 514 864 1036.3800000000 81 864 38 30 1035.3000000000 1037.6500000000 2.3500000000 31 11488 1.0000000000 1 1 1036.3800000000 100.0000000000 30 100 78.0000000000 False False 84 71 73 73 69 73 106 70 131 85 64 98 104 70 102 73 63 63 89 72 56 62 74 74 84 67 74 69 75 72 865 1044.9600000000 81 865 42 38 1044.4600000000 1045.7800000000 1.3200000000 33 3817 4.0000000000 1 1 1044.9600000000 100.0000000000 38 100 185.0789473684 False False 65 272 149 62 61 77 170 333 73 200 74 390 341 121 83 343 144 371 82 209 61 355 158 304 78 99 284 280 147 229 67 291 130 270 105 211 154 190 866 1062.0500000000 81 866 11 7 1061.2600000000 1062.3900000000 1.1300000000 39 14016 1.0000000000 1 1 1062.0500000000 100.0000000000 7 100 85.7142857142 False False 84 66 89 121 90 75 75 867 1064.2400000000 81 867 47 42 1063.3300000000 1065.7400000000 2.4100000000 40 15189 1.0000000000 1 1 1064.2400000000 100.0000000000 42 100 180.9523809523 False False 181 156 208 176 101 137 302 138 107 132 76 235 393 117 173 173 196 75 356 127 290 192 141 65 217 179 179 173 226 194 134 168 340 197 253 94 104 198 70 186 299 142 868 1076.1400000000 81 868 59 50 1075.2800000000 1077.3400000000 2.0600000000 46 5869 1.0000000000 1 1 1076.1400000000 100.0000000000 50 100 211.8000000000 False False 322 199 208 174 250 197 125 291 82 171 107 370 328 261 162 145 183 267 288 292 242 347 101 254 205 275 170 210 186 304 132 213 246 358 116 134 157 279 189 291 160 163 77 174 150 146 284 209 237 159 869 1084.8200000000 81 869 66 53 1083.9000000000 1086.3700000000 2.4700000000 48 7258 1.0000000000 1 1 1084.8200000000 100.0000000000 53 100 217.4339622641 False False 233 143 454 139 145 393 296 107 161 149 261 131 101 394 228 493 142 100 237 309 207 151 135 239 135 123 142 160 140 275 155 189 141 148 422 424 579 146 153 168 174 162 142 153 347 177 320 274 191 125 199 105 307 870 1088.6300000000 81 870 45 36 1087.6900000000 1089.9100000000 2.2200000000 48 7873 1.0000000000 1 1 1088.6300000000 100.0000000000 36 100 142.2777777777 False False 123 140 152 102 136 187 141 138 132 218 142 143 130 167 99 84 190 135 162 168 142 165 173 146 138 177 120 51 127 188 158 73 160 149 105 161 871 1132.5900000000 81 871 58 48 1131.7100000000 1133.7400000000 2.0300000000 70 9150 1.0000000000 1 1 1132.5900000000 100.0000000000 48 100 167.2083333333 False False 177 137 176 183 137 72 145 198 113 92 151 133 173 253 168 78 193 100 166 237 274 259 261 74 109 186 245 142 139 137 178 152 184 245 192 142 235 149 192 148 62 153 250 158 148 191 164 175 872 1146.3400000000 81 872 54 54 1145.4600000000 1147.4700000000 2.0100000000 72 9588 1.0000000000 1 2 1146.3500000000 200.1960666620 54 100 973.1851851851 False False 1059 744 1123 774 926 715 1282 939 906 903 982 1124 1158 1011 1055 787 924 1111 856 1171 1004 947 771 834 1272 1118 1220 895 824 910 1170 977 917 878 1133 1119 1058 846 888 970 1037 877 990 869 768 1303 1370 715 666 919 845 1039 935 918 873 1178.5000000000 81 873 43 41 1177.9100000000 1179.7100000000 1.8000000000 86 3773 0.7500000000 2 4 1178.5400000000 496.5961178054 41 100 326.2926829268 False False 558 560 278 333 360 169 224 464 120 337 179 208 107 382 627 638 470 642 550 109 351 362 424 118 555 104 393 294 411 90 167 396 227 425 415 204 173 428 269 140 117 874 1189.1800000000 81 874 72 44 1188.1200000000 1190.5600000000 2.4400000000 89 13436 1.0000000000 1 1 1189.1800000000 100.0000000000 44 100 89.8636363636 False False 82 152 96 131 91 102 89 116 122 101 77 111 70 115 114 75 80 87 62 69 82 70 53 89 81 100 63 81 89 111 55 69 90 78 88 128 68 86 81 93 123 91 74 69 875 1200.0000000000 81 875 55 55 1199.7700000000 1200.2200000000 0.4500000000 93 14607 1.0000000000 1 1 1200.0000000000 100.0000000000 55 100 969.9090909090 False False 1002 942 818 1027 976 798 764 1601 888 931 943 959 1504 912 878 967 668 905 1002 728 1085 971 966 959 990 953 1044 984 955 1140 963 959 1051 973 997 870 823 752 879 1058 950 956 977 956 975 841 1358 1707 632 672 926 921 933 934 1022 876 1236.1200000000 81 876 60 45 1235.4100000000 1236.8600000000 1.4500000000 108 4522 1.0000000000 1 1 1236.1200000000 100.0000000000 45 100 85.4222222222 False False 99 72 99 86 90 86 54 79 122 78 96 84 84 95 104 97 111 80 61 84 62 117 113 83 102 93 79 78 74 79 96 67 61 88 111 63 68 66 81 85 102 88 62 78 87 877 1241.6100000000 81 877 17 10 1241.1200000000 1242.2100000000 1.0900000000 110 3525 0.2000000000 13 15 1241.5500000000 100.1186863479 10 100 141.4000000000 False False 145 85 100 255 174 75 77 179 139 185 878 1253.0400000000 81 878 47 47 1252.6500000000 1253.5300000000 0.8800000000 114 4352 0.9122807017 24 57 1253.0500000000 1553.2452425879 47 100 3708.9574468085 False False 3502 2255 5034 3800 3387 3578 5585 2755 1501 4569 4408 3225 3538 2456 3907 62 4158 5848 4511 5301 1762 5571 3445 4220 4800 4366 3975 5978 3646 2414 4659 3051 4792 4091 5672 4287 4411 1497 5955 1150 2851 2937 2575 4449 4123 1908 2356 879 1259.6100000000 81 879 62 45 1258.8000000000 1260.2500000000 1.4500000000 118 11224 1.0000000000 1 1 1259.6100000000 100.0000000000 45 100 81.6222222222 False False 90 87 119 74 93 99 63 75 96 69 91 64 72 62 83 73 80 83 66 67 72 145 110 86 64 69 108 88 107 58 111 109 68 70 52 108 70 63 56 80 89 72 71 66 75 880 1272.2600000000 81 880 42 33 1271.7900000000 1273.0900000000 1.3000000000 121 12254 1.0000000000 1 1 1272.2600000000 100.0000000000 33 100 125.2727272727 False False 113 122 95 93 91 121 155 126 67 86 56 162 195 248 176 160 182 99 111 179 150 95 121 143 77 188 89 107 134 110 74 126 83 881 1289.9400000000 81 881 50 48 1289.5300000000 1290.6200000000 1.0900000000 128 3952 21.0000000000 1 1 1289.9400000000 100.0000000000 48 100 348.0416666666 False False 311 675 269 446 345 274 320 387 313 299 359 475 246 320 321 313 407 486 426 420 271 479 404 337 293 346 395 476 412 290 309 314 191 315 410 402 362 307 298 463 191 258 241 232 373 362 285 278 882 1295.7300000000 81 882 76 54 1294.5300000000 1296.9700000000 2.4400000000 130 1994 2.0000000000 1 1 1295.7300000000 100.0000000000 54 100 530.4629629629 False False 373 503 2710 214 255 602 1620 103 384 57 192 117 87 420 57 200 3114 108 95 3214 88 586 531 315 1144 120 324 133 292 259 1289 124 342 160 252 614 960 119 93 158 311 175 546 98 326 144 95 1900 1818 271 210 79 80 264 883 1318.9200000000 81 883 45 40 1317.9400000000 1319.4800000000 1.5400000000 140 6055 1.0000000000 1 1 1318.9200000000 100.0000000000 40 100 96.6000000000 False False 80 61 148 127 55 140 112 77 65 79 56 81 134 105 109 82 55 76 125 74 94 85 59 65 138 103 166 94 82 83 65 200 89 67 138 114 90 91 112 88 884 1322.1100000000 81 884 51 42 1321.5700000000 1322.7300000000 1.1600000000 142 2070 0.6666666666 3 3 1322.0900000000 100.0000000000 42 100 119.2619047619 False False 100 186 132 134 119 89 164 131 109 113 136 145 125 109 127 99 139 143 135 101 110 107 131 142 105 122 95 75 85 112 87 137 81 120 143 115 145 140 99 137 59 126 885 1344.9900000000 81 885 41 27 1344.4600000000 1346.0200000000 1.5600000000 153 3522 2.0000000000 1 1 1344.9900000000 100.0000000000 27 100 98.5925925925 False False 86 78 83 95 82 75 144 62 144 91 78 77 206 69 61 60 75 79 166 95 91 56 157 69 190 80 113 886 1347.1200000000 81 886 37 33 1346.3400000000 1347.9400000000 1.6000000000 153 9132 1.0000000000 1 1 1347.1200000000 100.0000000000 33 100 107.0909090909 False False 137 216 82 85 111 76 113 83 142 79 111 100 136 113 106 162 115 65 68 67 70 81 53 125 142 207 87 114 74 113 133 93 75 887 1350.3200000000 81 887 17 16 1349.9500000000 1350.6700000000 0.7200000000 154 4229 5.0000000000 1 1 1350.3200000000 100.0000000000 16 100 104.6875000000 False False 68 81 117 53 230 197 111 81 101 78 71 77 142 148 60 60 888 1354.8700000000 81 888 73 50 1354.3600000000 1355.9400000000 1.5800000000 155 11591 1.0000000000 1 1 1354.8700000000 100.0000000000 50 100 90.1200000000 False False 103 84 76 97 64 91 81 102 69 55 86 109 57 87 108 67 118 81 64 74 79 93 77 105 127 91 75 89 87 91 85 90 85 141 87 62 72 100 99 80 65 98 79 276 64 75 88 91 100 82 889 1364.9000000000 81 889 22 17 1363.9900000000 1365.4500000000 1.4600000000 159 13379 1.0000000000 1 1 1364.9000000000 100.0000000000 17 100 69.4117647058 False False 62 60 64 85 92 58 111 62 53 68 54 78 84 67 67 63 52 890 1370.7500000000 81 890 51 50 1370.3400000000 1371.2300000000 0.8900000000 162 5183 3.0000000000 1 1 1370.7500000000 100.0000000000 50 100 215.3200000000 False False 162 298 210 224 240 225 182 64 184 53 113 251 282 222 232 243 286 251 213 214 208 113 254 270 271 217 229 253 194 249 217 181 227 179 248 156 257 253 333 188 151 210 215 241 271 69 262 298 199 204 891 1382.7600000000 81 891 52 36 1381.9000000000 1383.3600000000 1.4600000000 167 4569 1.0000000000 1 1 1382.7600000000 100.0000000000 36 100 83.3333333333 False False 105 84 83 98 62 63 81 97 70 62 88 59 84 58 65 96 86 81 89 109 89 59 88 94 120 57 108 70 75 103 71 69 96 68 126 87 892 1390.1600000000 81 892 49 48 1389.7800000000 1390.5000000000 0.7200000000 171 5780 0.2500000000 4 8 1390.1300000000 496.0688130775 48 100 265.9166666666 False False 202 407 232 241 278 245 255 175 233 399 303 255 228 300 400 280 278 270 237 291 379 384 334 193 249 284 318 263 233 239 210 190 291 213 239 166 276 230 301 306 272 262 248 151 254 258 285 227 893 1405.7400000000 81 893 55 45 1405.2400000000 1406.3800000000 1.1400000000 180 4933 1.5000000000 1 2 1405.7000000000 100.0000000000 45 100 160.5777777777 False False 109 214 85 174 166 136 198 202 119 106 214 146 214 75 245 182 201 262 168 141 280 135 159 172 153 120 261 160 179 104 124 65 132 206 147 172 83 251 160 197 79 189 91 120 130 011c13a9-2e87-47ba-8bfc-b4b403574ae9 D141181 A141013 101 True False False 1 894 1411.0700000000 81 894 48 48 1410.8000000000 1411.3700000000 0.5700000000 182 2886 0.9259259259 22 27 1411.1000000000 186.7767127270 48 100 514.5625000000 False False 289 495 631 399 417 538 463 389 621 669 531 517 391 578 603 626 453 474 338 1024 767 897 690 386 331 552 716 455 480 391 489 356 675 616 387 415 482 464 576 511 395 473 506 216 479 602 452 494 895 1418.5900000000 81 895 25 19 1417.8800000000 1419.2300000000 1.3500000000 187 12271 1.0000000000 1 1 1418.5900000000 100.0000000000 19 100 65.4210526315 False False 68 66 71 62 68 53 77 66 63 59 53 51 72 86 75 67 67 58 61 896 1442.2100000000 81 896 23 17 1441.5100000000 1442.8700000000 1.3600000000 196 13572 1.0000000000 1 1 1442.2100000000 100.0000000000 17 100 71.4117647058 False False 62 84 57 62 71 62 76 52 76 90 79 69 72 108 71 62 61 72411204-9ca7-4a87-aada-07f48f5a010f NA A146003 101 True False False 1 897 1447.2700000000 81 897 52 48 1447.0500000000 1447.6600000000 0.6100000000 198 6831 1.0000000000 4 5 1447.2900000000 103.8962352335 48 100 249.7500000000 False False 139 295 210 272 235 283 262 245 226 359 219 243 209 296 385 255 177 223 240 335 302 254 283 254 173 237 238 247 219 153 262 100 350 268 277 226 247 211 333 258 232 242 239 141 308 283 335 208 898 1455.3800000000 81 898 70 51 1454.4900000000 1455.9100000000 1.4200000000 202 5467 1.0000000000 1 1 1455.3800000000 100.0000000000 51 100 100.7254901960 False False 128 107 87 96 105 127 75 105 99 97 87 99 100 76 101 110 110 74 117 95 114 110 104 87 96 88 117 109 94 132 122 128 79 103 99 125 118 91 107 120 96 107 62 77 113 71 127 114 90 63 79 899 1462.8700000000 81 899 48 48 1462.4300000000 1463.2400000000 0.8100000000 206 1070 4.0000000000 1 1 1462.8700000000 100.0000000000 48 100 358.7916666666 False False 181 483 439 387 412 378 346 446 297 362 414 300 441 296 352 500 358 340 538 582 369 624 312 306 296 509 402 370 309 296 312 167 329 207 266 383 307 348 358 511 193 360 406 176 411 286 270 287 900 1475.8400000000 81 900 53 48 1475.0600000000 1476.6000000000 1.5400000000 211 662 7.0000000000 1 1 1475.8400000000 100.0000000000 48 100 303.5416666666 False False 63 214 137 248 262 281 135 151 312 965 196 67 168 167 425 918 253 118 166 122 167 900 194 412 279 169 78 407 192 246 68 263 879 421 251 133 252 83 880 189 649 218 239 129 218 329 741 216 901 1485.7000000000 81 901 44 36 1484.9400000000 1486.3300000000 1.3900000000 215 10032 1.0000000000 1 1 1485.7000000000 100.0000000000 36 100 78.0277777777 False False 62 104 67 74 61 81 65 70 92 76 105 71 59 67 89 79 55 79 78 60 92 75 75 53 84 94 66 96 72 81 116 86 91 77 96 61 902 1500.0000000000 81 902 55 55 1499.7200000000 1500.1900000000 0.4700000000 221 11406 1.0000000000 1 1 1500.0000000000 100.0000000000 55 100 1808.4545454545 False False 1653 1705 1794 2002 1566 1655 1672 1846 1769 1675 1818 1972 1886 1874 1541 1921 2057 1902 1938 2065 1637 1774 1740 1792 1831 1904 1967 1822 1762 1898 1670 1808 1798 1858 1745 1757 1840 1786 1861 1659 1663 1860 1753 1933 1900 1306 1980 2243 1695 1923 1782 1875 1808 1739 1785 903 1522.7100000000 81 903 93 44 1521.5100000000 1523.8000000000 2.2900000000 232 11806 1.0000000000 1 1 1522.7100000000 100.0000000000 44 100 125.7727272727 False False 73 138 126 117 82 126 95 94 94 194 145 225 78 88 62 131 133 158 189 143 216 163 143 143 68 90 52 115 196 151 112 77 105 104 133 96 233 135 80 82 104 124 212 109 904 1527.9500000000 81 904 33 21 1527.4700000000 1528.5100000000 1.0400000000 234 4170 0.8000000000 5 5 1527.8300000000 100.0000000000 21 100 82.4761904761 False False 76 65 85 91 64 94 146 99 74 72 92 70 70 88 60 65 115 64 59 60 123 905 1552.6300000000 81 905 49 48 1552.2300000000 1553.1500000000 0.9200000000 248 3969 4.5000000000 2 2 1552.6200000000 100.0000000000 48 100 299.7291666666 False False 356 695 381 270 343 243 330 312 198 257 308 306 282 251 144 290 539 358 380 430 257 411 257 349 287 368 228 383 232 324 270 314 212 146 205 324 266 313 140 385 137 369 327 282 287 241 175 225 906 1569.5900000000 81 906 74 37 1567.7600000000 1570.7700000000 3.0100000000 256 3771 1.0000000000 1 1 1569.5900000000 100.0000000000 37 100 125.9459459459 False False 77 148 73 72 127 72 164 61 128 124 110 76 218 351 209 125 90 276 85 105 82 154 93 333 109 115 77 85 101 84 166 160 61 100 71 96 82 907 1583.2000000000 81 907 52 43 1581.9600000000 1583.7700000000 1.8100000000 262 2558 1.1428571428 1 7 1583.4700000000 434.8037088508 43 100 260.9069767441 False False 378 708 56 263 452 66 87 466 54 54 128 120 57 210 456 593 726 397 83 422 113 421 524 113 141 370 143 503 98 123 77 118 152 345 149 618 61 342 88 85 500 261 98 908 1594.4200000000 81 908 25 16 1593.7700000000 1595.7000000000 1.9300000000 269 8186 1.0000000000 1 1 1594.4200000000 100.0000000000 16 100 75.3750000000 False False 88 73 92 72 99 86 52 70 85 66 74 63 79 69 71 67 909 1612.4600000000 81 909 27 24 1611.7700000000 1612.8600000000 1.0900000000 276 348 0.4000000000 8 15 1612.3800000000 161.8560896257 24 100 92.9583333333 False False 76 101 71 64 90 68 51 57 103 140 92 127 74 82 87 83 239 55 90 145 111 53 113 59 910 1632.3600000000 81 910 80 50 1631.1100000000 1633.7700000000 2.6600000000 284 3045 0.6666666666 1 3 1632.0600000000 223.2905048728 50 100 136.4200000000 False False 70 181 111 77 127 120 81 247 103 124 200 211 84 81 86 137 147 114 158 97 185 135 108 164 101 125 141 155 80 135 168 117 96 118 74 114 124 85 123 91 157 169 335 360 122 139 155 99 128 162 911 1644.9100000000 81 911 55 47 1644.4600000000 1645.3700000000 0.9100000000 289 819 0.2941176470 2 17 1644.8800000000 256.3694999053 47 100 234.5744680851 False False 320 382 193 154 243 282 378 194 86 116 275 233 291 101 65 324 344 357 307 449 120 222 123 274 197 279 114 276 147 332 308 264 95 85 136 278 170 331 93 323 363 302 287 439 154 95 124 912 1652.9500000000 81 912 59 49 1652.4400000000 1653.4400000000 1.0000000000 292 3255 2.0000000000 1 1 1652.9500000000 100.0000000000 49 100 123.9183673469 False False 110 220 136 115 140 118 149 149 113 105 116 127 143 98 137 164 119 173 111 109 115 138 138 132 125 143 133 141 132 132 162 84 96 138 83 139 69 145 103 132 77 74 112 147 55 172 110 78 115 913 1665.5200000000 81 913 42 27 1664.5900000000 1666.5700000000 1.9800000000 296 5322 1.0000000000 1 1 1665.5200000000 100.0000000000 27 100 83.6666666666 False False 139 89 78 68 78 101 52 64 111 77 66 118 99 81 81 80 79 81 56 87 73 61 108 99 84 83 66 914 1673.7900000000 81 914 35 29 1672.9000000000 1674.4200000000 1.5200000000 301 7006 1.0000000000 1 1 1673.7900000000 100.0000000000 29 100 71.2068965517 False False 69 119 68 66 51 63 84 80 60 64 82 75 85 78 67 71 61 66 82 69 79 82 75 64 65 56 67 52 65 915 1681.3100000000 81 915 48 48 1680.8200000000 1681.6300000000 0.8100000000 304 1764 9.5000000000 2 2 1681.2800000000 100.0000000000 48 100 381.5000000000 False False 339 785 332 346 308 324 429 346 252 514 338 334 420 401 528 470 344 436 411 276 505 403 354 321 390 319 285 414 356 412 355 327 450 270 343 365 343 323 534 467 387 452 293 294 295 368 386 368 8c6b7be8-b232-4698-bae7-bb468fbf8af7 Glucose, 1,6-anhydro, beta-D- Sugar (Hexose, aldose, anhydride) M000248 101 D- C6H10O5 InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3+,4-,5+,6-/m0/s1 498-07-7 1,6-anhydroglucose 854cdbea-d411-4b0d-9491-e4023fb91683 Glucose, 1,6-anhydro-, beta- (3TMS) A172001 101 C15H34O5Si3 7449-14-1 True False False 1 916 1698.6600000000 81 916 55 55 1698.2700000000 1698.9600000000 0.6900000000 315 3196 0.6666666666 5 9 1698.6600000000 842.0457384773 55 100 495.3818181818 False False 949 1515 954 366 411 579 401 227 639 321 372 293 222 514 207 459 456 322 536 335 170 1249 520 344 579 530 455 401 571 464 439 519 521 300 541 553 849 525 593 347 514 518 607 347 338 369 298 398 341 272 584 659 521 558 374 917 1702.4200000000 81 917 40 36 1701.9100000000 1702.8500000000 0.9400000000 316 11320 1.0000000000 1 1 1702.4200000000 100.0000000000 36 100 196.1388888888 False False 201 369 332 111 218 92 83 92 142 275 114 211 280 333 484 261 130 452 68 126 97 115 80 398 83 91 144 75 68 398 236 255 389 77 105 76 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 918 1707.7800000000 81 918 53 53 1707.5700000000 1708.1400000000 0.5700000000 319 3473 0.9818181818 24 55 1707.7700000000 1074.0274028491 53 100 2802.5849056603 False True 3113 3215 3087 3065 2742 2764 2870 1621 3094 1809 2452 3079 1159 3182 3047 3288 2945 3041 3144 2104 3129 3090 2942 1713 3185 2943 3160 3340 2516 2653 3128 3171 2686 2913 2887 3210 2900 2778 2993 3041 3141 2586 2966 3012 1775 2216 3021 2873 2554 2791 3020 2937 2446 919 1713.6000000000 81 919 62 55 1713.1500000000 1714.1300000000 0.9800000000 321 13057 1.0000000000 2 2 1713.5200000000 100.0000000000 55 100 263.2181818181 False False 296 236 294 322 239 306 220 155 320 320 228 221 153 289 195 300 305 223 354 229 206 302 283 266 256 323 319 333 302 211 215 289 292 241 246 293 315 296 290 216 302 314 287 223 234 308 177 201 240 234 233 264 283 276 202 920 1737.6000000000 81 920 28 22 1736.9800000000 1738.0500000000 1.0700000000 331 14383 1.0000000000 1 1 1737.6000000000 100.0000000000 22 100 75.7727272727 False False 97 90 63 67 58 88 81 62 117 70 65 82 73 96 62 69 66 81 74 57 78 71 921 1752.8000000000 81 921 57 54 1752.1300000000 1753.3900000000 1.2600000000 335 3040 1.0000000000 1 1 1752.8000000000 100.0000000000 54 100 390.2592592592 False False 480 883 386 382 296 286 276 349 280 417 605 260 443 335 82 283 358 295 237 299 829 654 268 271 2389 274 310 303 283 295 297 309 319 249 390 333 468 290 446 310 259 233 312 261 348 699 188 373 326 462 294 267 297 236 922 1765.3800000000 81 922 20 16 1764.8100000000 1765.8300000000 1.0200000000 339 6730 1.0000000000 1 2 1765.5100000000 108.2761185745 16 100 79.4375000000 False False 71 64 76 95 73 81 59 90 84 95 87 68 68 85 65 110 923 1772.1800000000 81 923 40 32 1771.6800000000 1772.9100000000 1.2300000000 340 8201 1.0000000000 1 1 1772.1800000000 100.0000000000 32 100 78.5625000000 False False 87 165 94 70 76 64 70 76 63 69 73 93 74 73 103 81 65 82 71 84 64 63 62 72 76 80 62 80 87 92 75 68 924 1789.5200000000 81 924 58 46 1788.8500000000 1790.2000000000 1.3500000000 345 9620 1.0000000000 1 1 1789.5200000000 100.0000000000 46 100 151.9130434782 False False 87 80 136 175 163 141 83 104 178 140 144 170 182 231 178 79 127 163 109 210 152 193 124 152 138 169 167 187 76 193 91 218 104 171 128 177 108 186 186 187 154 141 184 204 178 140 925 1800.0700000000 81 925 55 55 1799.8800000000 1800.3400000000 0.4600000000 347 5029 1.1666666666 3 6 1800.0400000000 754.6814526780 55 100 3361.3272727272 False False 3608 3595 2887 3705 2902 3191 3470 3156 3634 3299 2851 2857 2996 3464 3508 3630 3778 3200 2842 3769 3738 3267 3382 3548 3612 3153 3783 3529 3142 3271 2804 3573 3632 3586 3214 3438 4016 3269 3612 3305 3796 3576 3693 2756 3360 3183 2997 3405 3460 3389 3281 3247 3310 3271 2933 926 1803.2900000000 81 926 35 35 1802.8300000000 1803.8800000000 1.0500000000 347 13616 1.0000000000 1 1 1803.2900000000 100.0000000000 35 100 297.0285714285 False False 826 453 255 128 449 738 324 125 277 513 217 804 180 775 263 214 588 71 259 231 109 117 429 172 61 116 433 82 186 164 314 95 248 92 88 927 1811.5800000000 81 927 48 48 1811.3300000000 1812.4400000000 1.1100000000 348 239 35.0000000000 2 3 1811.5800000000 320.7972347830 48 100 30055.3958333333 False False 29169 30336 30919 26832 28791 26819 28784 30774 30706 37153 29825 26500 29307 26281 44491 30211 30553 29451 30212 30702 38075 30821 30590 29815 28160 28461 26603 30217 26061 29194 26711 29254 37190 28532 26306 29305 27144 30618 36576 30627 30702 27541 29532 29899 29801 27735 32956 26417 928 1815.5200000000 81 928 42 40 1813.9700000000 1816.7600000000 2.7900000000 348 163 0.8461538461 6 39 1815.5500000000 2859.9331378742 40 100 22226.5500000000 False False 25915 3959 28975 25082 23214 20084 26576 29563 26716 20496 28153 5870 29992 29918 30443 29454 30469 29945 17717 27077 24563 27561 7664 29739 4575 27712 20370 27592 11426 5464 26803 8036 27917 28471 23805 26396 27312 25813 10452 7773 929 1822.3600000000 81 929 7 7 1822.1600000000 1822.8600000000 0.7000000000 350 7149 1.0000000000 1 1 1822.3600000000 100.0000000000 7 100 82.4285714285 False False 70 104 96 122 57 68 60 930 1829.8000000000 81 930 30 19 1828.2300000000 1830.9400000000 2.7100000000 352 8297 1.0000000000 1 1 1829.8000000000 100.0000000000 19 100 91.4736842105 False False 115 92 66 99 68 76 115 141 79 80 92 62 93 57 60 56 87 198 102 931 1839.8800000000 81 931 58 48 1839.0500000000 1840.5600000000 1.5100000000 358 1929 11.0000000000 1 2 1839.8400000000 113.1284218329 48 100 293.2291666666 False False 225 554 261 234 355 357 318 312 91 250 495 210 368 308 228 349 312 299 350 219 235 383 296 521 257 276 299 357 216 320 315 108 200 234 298 382 408 195 147 366 160 316 407 76 363 423 187 235 932 1843.6100000000 81 932 9 9 1843.1000000000 1844.2200000000 1.1200000000 360 11417 1.0000000000 1 1 1843.6100000000 100.0000000000 9 100 82.4444444444 False False 61 97 62 77 196 56 81 58 54 933 1848.7300000000 81 933 55 36 1847.6400000000 1849.7700000000 2.1300000000 362 12810 1.0000000000 1 1 1848.7300000000 100.0000000000 36 100 130.1666666666 False False 163 374 189 80 89 100 90 153 112 126 85 72 741 150 167 66 69 90 79 86 117 147 64 108 162 69 94 136 64 89 96 118 90 78 76 97 934 1854.4100000000 81 934 50 48 1853.8300000000 1854.8800000000 1.0500000000 365 2343 4.0000000000 1 1 1854.4100000000 100.0000000000 48 100 411.7500000000 False False 463 977 471 438 421 344 392 565 209 257 525 408 536 345 277 479 364 600 413 411 278 629 364 444 455 414 381 559 260 481 457 498 215 423 344 500 371 499 219 464 135 503 392 363 389 378 204 250 935 1869.9000000000 81 935 55 47 1869.2100000000 1870.4300000000 1.2200000000 371 15101 1.0000000000 1 1 1869.9000000000 100.0000000000 47 100 237.7872340425 False False 153 218 233 255 262 295 198 236 170 286 282 222 322 194 406 300 197 210 197 261 236 255 287 302 184 212 284 287 213 188 246 180 261 290 271 259 220 187 219 151 225 281 233 227 212 223 146 936 1876.4400000000 81 936 69 48 1875.1300000000 1877.2700000000 2.1400000000 372 3566 1.0000000000 1 1 1876.4400000000 100.0000000000 48 100 382.6250000000 False False 450 989 322 209 352 325 312 296 291 387 301 262 404 332 274 378 998 734 439 914 219 403 198 478 433 380 291 1211 186 335 510 344 285 258 243 296 255 323 183 586 167 314 293 131 232 278 267 298 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane Alkane M000543 101 n- C19H40 InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 ChEBI:32927 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane A190001 101 C19H40 True False False 1 937 1900.0000000000 81 937 55 55 1899.7300000000 1900.2200000000 0.4900000000 382 5279 1.0000000000 22 34 1900.0000000000 310.0454547033 55 100 4339.6545454545 False False 4562 4331 4022 4721 3935 4150 4024 3725 4323 3823 4067 4593 3170 4781 4056 4561 4935 4721 4519 4674 4087 4696 4875 4214 4646 4724 4701 4781 4311 3696 3847 4739 4611 4695 4135 4530 4853 4364 4253 4171 4770 4696 4654 4003 4368 3777 3943 3695 4307 4411 4478 4463 4465 4361 3668 938 1908.3200000000 81 938 26 22 1907.6200000000 1909.1000000000 1.4800000000 385 5355 2.0000000000 1 1 1908.3200000000 100.0000000000 22 100 250.6818181818 False False 534 993 327 128 222 135 84 109 62 563 129 91 155 120 90 180 359 510 135 170 344 75 939 1914.2600000000 81 939 25 20 1912.7900000000 1915.3000000000 2.5100000000 386 9178 1.0000000000 1 1 1914.2600000000 100.0000000000 20 100 114.5000000000 False False 162 107 74 59 263 96 106 65 107 69 227 79 183 63 109 237 83 63 68 70 940 1916.4200000000 81 940 7 7 1916.1200000000 1916.6600000000 0.5400000000 387 10749 1.0000000000 1 1 1916.4200000000 100.0000000000 7 100 119.0000000000 False False 158 235 61 62 66 152 99 941 1928.7500000000 81 941 83 39 1927.5000000000 1930.3100000000 2.8100000000 391 11937 1.0000000000 1 1 1928.7500000000 100.0000000000 39 100 88.9743589743 False False 124 54 81 74 103 87 99 68 74 77 87 82 89 94 134 109 122 108 82 104 87 95 89 93 74 94 87 74 86 121 93 107 60 76 77 78 93 64 70 942 1939.9400000000 81 942 48 48 1939.3100000000 1940.4400000000 1.1300000000 397 1411 27.0000000000 1 4 1939.9200000000 1703.5461835626 48 100 21128.8958333333 False False 24997 33719 19482 17750 20877 20358 27199 30022 11976 8105 23353 21433 28665 15995 6916 35788 19602 33266 33029 38625 7651 34839 13274 23725 25584 31498 14650 33077 17591 22426 17880 21798 6866 15169 18509 26250 16308 28258 6713 32550 5193 21419 22528 21453 22347 13616 5070 16788 943 1946.1500000000 81 943 25 23 1945.6100000000 1946.6900000000 1.0800000000 399 394 0.2978723404 21 47 1946.0800000000 642.7223894000 23 100 324.5217391304 False False 842 1855 428 55 82 118 86 72 75 81 698 88 137 233 76 122 630 717 66 102 752 94 55 944 1954.4700000000 81 944 71 47 1953.2900000000 1955.2700000000 1.9800000000 400 6990 1.0000000000 1 1 1954.4700000000 100.0000000000 47 100 127.5744680851 False False 152 137 144 82 139 132 160 75 137 141 137 95 75 88 138 80 131 138 130 78 144 114 153 324 69 66 152 103 140 161 162 115 99 111 123 123 134 140 109 130 99 165 129 159 121 118 144 945 1977.2400000000 81 945 53 47 1976.6300000000 1977.7900000000 1.1600000000 407 133 2.5000000000 2 4 1977.1600000000 107.5132409618 47 100 209.8297872340 False False 154 307 202 210 220 205 175 174 180 260 223 185 253 204 222 297 166 235 213 105 221 227 238 283 192 185 258 252 227 179 203 236 204 190 200 214 166 203 274 119 230 254 218 179 222 152 146 946 1986.7000000000 81 946 51 48 1986.1500000000 1987.4100000000 1.2600000000 411 695 3.0000000000 1 1 1986.7000000000 100.0000000000 48 100 420.5625000000 False False 537 1114 513 340 421 375 479 526 178 149 459 381 518 298 140 692 460 838 725 874 154 666 169 552 440 640 323 642 314 451 376 489 146 204 300 532 307 512 141 656 100 402 417 366 354 202 76 239 947 1997.2400000000 81 947 48 48 1996.6700000000 1998.1500000000 1.4800000000 413 507 93.0000000000 1 1 1997.2400000000 100.0000000000 48 100 677.7291666666 False False 1092 1569 1304 485 560 606 727 765 309 532 938 581 654 531 576 796 1231 749 673 346 672 1118 546 883 453 643 553 990 647 598 568 565 620 419 525 593 534 502 595 688 304 612 780 960 674 533 481 451 948 2005.2700000000 81 948 19 14 2004.4600000000 2005.8900000000 1.4300000000 415 7938 0.7500000000 3 4 2005.2200000000 100.0000000000 14 100 78.5000000000 False False 143 56 71 76 99 69 86 66 62 68 53 74 102 74 ba71c79b-c9b1-451a-a5be-b480b5cc7d0c Palmitic acid Acid (Fatty acid trimethylsilyl ester) M000483 101 n- C16H32O2 InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) 57-10-3 CHEBI:15756 C00249 palmitic acid e8976ad5-04d7-4c42-8897-efcb2ca0a171 Hexadecanoic acid (1TMS) A205001 101 C19H40O2Si True False False 1 949 2044.2300000000 81 949 55 55 2043.7900000000 2044.7200000000 0.9300000000 429 3725 0.4666666666 9 15 2044.2300000000 874.0173383708 55 100 606.5818181818 False False 580 476 492 663 605 564 627 531 534 704 573 709 522 501 491 580 545 532 709 484 804 457 522 513 543 675 576 2402 580 527 525 512 529 643 556 571 584 534 560 608 548 562 513 598 471 847 704 439 569 585 536 611 493 629 614 950 2061.6500000000 81 950 11 9 2061.3600000000 2062.3500000000 0.9900000000 435 15255 1.0000000000 1 1 2061.6500000000 100.0000000000 9 100 74.1111111111 False False 73 58 81 96 69 74 74 83 59 951 2070.8100000000 81 951 48 48 2070.4400000000 2071.1000000000 0.6600000000 438 2804 0.8369565217 28 92 2070.8100000000 638.9810000249 48 100 1445.4791666666 False False 1343 2489 1440 1358 1481 1311 1709 1526 1212 1314 1650 1368 1652 1604 1053 2012 1561 1660 1627 1844 1083 1793 1555 1883 1239 1548 1598 1877 1388 1020 1365 1283 840 1307 1465 1433 1300 1370 1052 1848 838 1401 1488 1226 1461 1168 1044 1296 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 952 2078.4900000000 81 952 48 48 2078.0200000000 2079.0200000000 1.0000000000 441 3994 0.8066298342 22 181 2078.5000000000 4848.7069836712 48 100 18147.7916666667 False False 11116 21001 10512 17590 17452 17733 22818 20262 16849 15717 17318 19439 22855 19859 14124 26641 10358 22525 23685 24371 15310 23440 17779 21106 22909 21032 18125 27881 17654 13334 17239 10201 14907 15912 20482 21046 20213 18982 14382 24141 10134 18388 17612 10021 17914 17627 12317 18781 953 2089.9300000000 81 953 33 25 2088.9900000000 2091.2500000000 2.2600000000 445 906 4.0000000000 1 1 2089.9300000000 100.0000000000 25 100 78.2800000000 False False 103 171 89 61 68 67 61 73 83 70 100 63 67 110 70 59 86 80 53 73 80 71 71 69 59 954 2130.2200000000 81 954 48 48 2129.9200000000 2130.6300000000 0.7100000000 456 2650 0.8958333333 25 48 2130.2300000000 252.0136964860 48 100 687.9375000000 False False 709 707 706 715 636 687 670 762 670 705 718 723 752 593 611 760 764 726 727 857 681 864 690 742 562 675 716 771 714 571 720 647 580 582 703 671 791 756 675 836 456 654 650 612 687 651 550 616 955 2136.8100000000 81 955 48 48 2136.2400000000 2137.4000000000 1.1600000000 457 1624 0.9180327868 18 61 2136.8000000000 623.7107808736 48 100 29300.7708333333 False False 31608 20525 29782 32495 31176 30563 28035 29582 30703 30843 30339 29970 29055 30870 32642 25369 28842 29619 27563 24617 31602 26825 31044 25862 31032 28475 27060 28313 29608 28094 31822 31919 28944 29515 31408 31507 31655 31196 29912 26325 21432 28926 27419 28095 32565 30341 31172 30171 956 2138.2000000000 81 956 9 9 2137.8100000000 2138.5500000000 0.7400000000 458 4912 0.3000000000 3 10 2138.2600000000 434.3052830223 9 100 20920.7777777778 False False 25201 18232 24870 22645 14743 20490 18241 24251 19614 957 2151.1500000000 81 957 81 49 2149.0600000000 2152.3300000000 3.2700000000 462 13443 1.0000000000 1 1 2151.1500000000 100.0000000000 49 100 209.1020408163 False False 203 368 242 194 199 199 245 185 186 204 206 206 257 183 133 244 246 308 243 282 112 290 432 235 215 210 158 308 136 185 187 251 91 176 215 214 222 215 127 247 73 143 209 213 172 219 198 96 164 958 2173.9600000000 81 958 58 37 2172.7300000000 2175.0100000000 2.2800000000 467 14589 1.0000000000 1 1 2173.9600000000 100.0000000000 37 100 88.8918918918 False False 75 131 60 79 65 75 122 80 122 77 69 93 86 74 136 60 60 132 120 103 82 102 75 87 76 90 61 76 75 107 66 145 102 101 54 89 82 959 2187.5400000000 81 959 54 35 2186.3300000000 2188.4600000000 2.1300000000 470 7007 1.0000000000 1 1 2187.5400000000 100.0000000000 35 100 84.6000000000 False False 85 93 67 71 77 85 59 74 125 57 62 127 89 58 108 56 114 138 69 81 78 97 68 96 132 78 85 56 82 71 66 98 87 118 54 960 2192.7200000000 81 960 16 15 2192.2400000000 2193.1200000000 0.8800000000 472 8320 1.0000000000 1 1 2192.7200000000 100.0000000000 15 100 73.3333333333 False False 82 58 58 86 60 89 69 80 89 68 105 63 60 60 73 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 961 2200.0000000000 81 961 55 55 2199.7800000000 2200.1800000000 0.4000000000 475 2785 0.9333333333 20 45 2200.0000000000 953.0439982532 55 100 5379.0909090909 False False 6063 5150 5773 5897 4986 5672 5547 3881 5838 4575 4839 5608 3549 5979 4672 5871 6163 5516 5746 5352 5182 5921 5828 5554 5325 5783 5285 6048 5973 4807 4936 5946 5565 5610 5074 5801 6068 5981 5423 5223 5497 5733 5578 5274 5195 4549 4448 4173 5304 5707 5549 5191 6104 5172 4366 962 2216.3400000000 81 962 57 48 2215.5400000000 2217.2400000000 1.7000000000 477 1375 2.0000000000 1 1 2216.3400000000 100.0000000000 48 100 201.7083333333 False False 153 293 129 249 178 202 238 228 122 212 257 205 227 199 167 264 227 291 198 301 117 300 296 193 232 181 276 202 88 191 194 158 187 144 208 216 216 171 295 116 81 220 187 114 237 188 134 200 963 2223.3000000000 81 963 73 45 2221.8800000000 2224.3800000000 2.5000000000 478 12528 1.0000000000 1 1 2223.3000000000 100.0000000000 45 100 103.5777777777 False False 71 101 107 110 81 96 150 109 82 107 100 97 124 82 85 93 104 94 79 174 100 123 134 143 87 88 97 144 131 86 60 94 97 115 121 103 93 106 83 93 139 131 82 80 85 964 2241.2600000000 81 964 56 55 2240.5000000000 2242.1200000000 1.6200000000 483 3268 1.2500000000 2 8 2240.8200000000 339.3023583362 55 100 1175.6545454545 False False 858 940 1086 1255 1166 985 1168 891 945 1002 1355 1765 919 977 1185 1094 1120 1502 1418 1220 1194 700 838 1353 1034 1178 758 2360 1052 1183 1168 1208 1013 1431 1213 1068 1078 1327 1244 1582 1044 1167 921 1587 1159 1092 1433 994 1263 1264 1126 1253 997 1244 1284 965 2256.3600000000 81 965 31 22 2255.2700000000 2257.0900000000 1.8200000000 488 15147 1.0000000000 1 1 2256.3600000000 100.0000000000 22 100 73.3181818181 False False 74 101 81 63 62 65 87 72 75 87 86 59 57 62 95 67 75 57 68 78 69 73 966 2263.0500000000 81 966 57 42 2262.0800000000 2264.2000000000 2.1200000000 490 5719 0.6666666666 3 3 2263.1200000000 100.0000000000 42 100 95.9285714285 False False 109 131 82 84 67 84 96 161 105 72 78 135 85 130 124 128 118 126 98 78 115 60 99 96 130 98 78 93 101 86 66 63 82 98 69 114 86 93 58 83 86 84 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 967 2278.1600000000 81 967 49 49 2277.1400000000 2278.6800000000 1.5400000000 492 1494 0.8173913043 14 115 2278.2100000000 4345.6688370765 49 100 25438.5510204082 False False 22831 24696 26248 25685 25395 25240 28478 26918 24953 26356 28313 79 26382 29057 26498 23787 27163 27978 28266 26916 27487 23892 29107 27910 29095 24564 27587 27198 29533 25925 21172 26736 22639 23099 27555 26677 26545 26914 26358 22893 27671 17996 25615 28295 20270 27237 26112 23445 25723 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 968 2283.8400000000 81 968 48 48 2283.0400000000 2284.7800000000 1.7400000000 493 2494 0.6338028169 24 71 2283.7700000000 740.2855311090 48 100 2245.2083333333 False False 1837 3605 1912 2071 2344 2130 2842 2263 2048 2066 1965 2223 2295 2218 1761 3045 2162 2561 2736 3389 2021 2644 2292 2836 2111 2423 2140 2491 2209 1389 2387 1695 1843 2023 2168 2251 2506 2212 1933 3114 1369 2139 2533 1517 2116 2229 1801 1905 969 2293.6100000000 81 969 52 47 2293.0400000000 2294.3100000000 1.2700000000 499 9059 1.0000000000 1 1 2293.6100000000 100.0000000000 47 100 233.2978723404 False False 128 247 184 256 238 283 89 188 227 259 344 265 284 91 346 206 312 286 343 173 288 149 87 239 302 266 337 256 153 271 136 176 233 254 252 291 225 178 338 137 287 257 188 237 274 192 213 970 2319.9300000000 81 970 57 36 2318.7500000000 2320.7600000000 2.0100000000 504 10310 1.0000000000 1 2 2320.0100000000 150.5629117800 36 100 100.1666666666 False False 68 163 64 105 117 108 74 120 110 94 109 150 61 120 92 106 92 68 118 135 80 121 75 97 72 76 97 106 109 66 127 72 105 147 83 99 cdf15815-3903-4fe0-9548-093eea1d517f NA A234001 101 True False False 1 971 2326.5400000000 81 971 58 54 2325.9900000000 2327.1900000000 1.2000000000 505 0 0.6296296296 17 27 2326.4900000000 776.8827856936 54 100 581.5185185185 False False 1039 590 262 309 762 312 159 2075 1214 791 139 73 467 2328 264 1205 200 990 313 375 1675 197 312 438 494 521 411 1735 403 95 810 228 845 76 499 2010 295 323 97 267 79 359 124 278 229 205 561 910 298 106 572 1725 258 100 972 2342.5900000000 81 972 68 45 2341.2200000000 2343.4500000000 2.2300000000 512 13009 1.0000000000 1 1 2342.5900000000 100.0000000000 45 100 136.0222222222 False False 63 163 112 183 126 173 134 164 180 118 131 136 85 176 141 130 159 159 129 92 86 167 162 203 64 180 193 139 94 133 107 147 65 150 100 123 173 140 178 187 113 116 113 78 156 973 2351.9600000000 81 973 51 48 2351.2500000000 2352.7000000000 1.4500000000 514 3649 4.3333333333 6 9 2351.9600000000 149.2339224705 48 100 377.2708333333 False False 667 1289 1001 223 325 272 332 321 317 289 433 255 272 272 206 327 1020 357 302 386 357 506 383 490 200 329 351 389 175 494 261 610 299 217 200 271 328 222 356 364 167 375 332 563 200 354 238 212 974 2381.0800000000 81 974 10 9 2380.3300000000 2381.6100000000 1.2800000000 521 4513 1.0000000000 1 1 2381.0800000000 100.0000000000 9 100 65.7777777777 False False 67 63 75 72 65 59 58 68 65 416519bb-55ee-4191-9e7b-504a4dcb663f NA A243002 101 True False False 1 975 2401.0200000000 81 975 52 48 2400.3300000000 2401.7000000000 1.3700000000 525 3529 0.0909090909 13 33 2400.8900000000 347.4113953533 48 100 187.6458333333 False False 153 353 220 184 140 149 225 239 136 135 178 170 241 139 98 277 232 334 259 230 143 250 155 243 204 182 183 290 179 208 152 185 129 210 186 156 136 210 124 228 93 218 185 170 163 117 109 107 976 2470.7100000000 81 976 17 14 2469.6000000000 2471.4100000000 1.8100000000 543 8170 1.0000000000 1 1 2470.7100000000 100.0000000000 14 100 67.6428571428 False False 75 63 73 61 74 56 84 69 56 63 69 82 60 62 977 2601.8700000000 81 977 72 54 2600.9200000000 2603.1800000000 2.2600000000 566 11093 1.0000000000 1 1 2601.8700000000 100.0000000000 54 100 151.6296296296 False False 171 165 192 130 151 130 99 169 205 111 157 98 168 132 190 186 132 185 100 141 199 180 57 156 192 178 196 147 113 92 199 168 130 133 148 155 161 195 152 80 177 181 111 188 163 137 101 158 132 159 188 194 142 114 978 2616.6100000000 81 978 48 48 2615.8400000000 2617.0900000000 1.2500000000 569 1120 6.2500000000 1 8 2616.6100000000 1617.2583465649 48 100 35283.0625000000 False False 35898 34486 36700 32522 34342 31872 34712 36343 39875 41747 32834 225 34939 36508 34291 44181 35546 36410 35790 35071 36962 40631 37180 38286 36226 33012 34283 33359 36242 38526 35447 32442 36399 41577 39475 31811 36742 32416 36301 38500 35169 34174 33888 36546 36681 32497 41135 33388 979 2620.2500000000 81 979 27 27 2619.1600000000 2620.9600000000 1.8000000000 569 1310 3.0000000000 1 1 2620.2500000000 100.0000000000 27 100 20682.3703703704 False False 4696 1709 25513 12100 28033 27242 31604 24594 15578 12679 35570 30512 24980 11462 24339 8323 4452 32991 25496 27822 27025 26070 11731 13679 27582 32598 10044 980 2621.6200000000 81 980 18 18 2621.3400000000 2622.4700000000 1.1300000000 569 1110 0.8181818181 3 44 2621.6300000000 3691.9121755177 18 100 27484.7777777778 False False 8453 29239 30002 30072 31984 5570 30637 27139 33879 32931 32041 22359 28146 28533 30634 32908 29508 30691 0395cf9d-b000-48f1-b131-2a0fa4bbdfb7 NA A269002 101 True False False 1 981 2657.2300000000 81 981 51 50 2656.7400000000 2657.7700000000 1.0300000000 580 3408 0.8064516129 16 31 2657.2200000000 1071.3182501476 50 100 536.9800000000 False False 650 966 577 401 593 659 694 616 398 454 625 73 523 531 406 562 518 896 687 503 828 468 499 398 515 413 618 438 644 368 657 778 638 528 384 391 664 424 652 427 520 146 133 622 487 537 885 511 575 369 982 2684.5000000000 81 982 54 48 2683.8700000000 2685.3200000000 1.4500000000 588 6290 1.0000000000 2 3 2684.5700000000 108.0747131338 48 100 289.8333333333 False False 332 402 282 181 311 324 386 255 234 221 337 311 311 177 388 283 445 340 316 441 263 278 200 318 227 385 211 317 215 358 300 323 277 196 232 313 224 313 211 346 96 292 245 241 546 221 276 211 983 2692.0200000000 81 983 37 22 2690.7100000000 2692.9200000000 2.2100000000 590 3716 0.2000000000 7 15 2691.8000000000 165.7183388642 22 100 105.0909090909 False False 141 266 140 83 63 67 96 154 85 116 119 73 73 67 95 143 116 76 60 75 84 120 984 2705.4300000000 81 984 16 12 2704.8700000000 2706.3400000000 1.4700000000 594 10187 1.0000000000 1 1 2705.4300000000 100.0000000000 12 100 80.5833333333 False False 69 164 72 99 66 106 67 82 60 58 58 66 695ee371-8df9-4915-942e-8b5ea4c7cf09 Trehalose, alpha,alpha'- Sugar (Disaccharide) M000671 101 D-, alpha-, D- alpha'- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 99-20-7 ChEBI:16551 C01083 trehalose 1a695ffd-3a06-4b79-a4c1-a600d9563358 Trehalose, alpha,alpha'-, D- (8TMS) A274002 101 C36H86O11Si8 True False False 1 985 2719.8000000000 81 985 48 48 2719.3800000000 2720.3100000000 0.9300000000 598 964 0.8709677419 18 31 2719.8500000000 233.2244210883 48 100 719.1250000000 False False 511 1030 489 720 764 858 901 980 687 683 865 714 854 699 510 940 512 823 707 863 607 817 809 902 704 704 834 800 649 657 616 464 545 542 722 769 873 661 580 983 354 812 781 389 821 788 518 707 986 2731.3100000000 81 986 52 48 2730.8900000000 2732.0200000000 1.1300000000 600 2492 8.0000000000 1 1 2731.3100000000 100.0000000000 48 100 422.3125000000 False False 482 874 553 384 454 353 426 655 253 184 545 425 592 292 202 753 533 639 662 575 216 704 291 361 436 592 315 431 320 521 376 584 174 358 315 534 337 432 159 529 81 325 544 368 421 242 172 297 987 2760.5600000000 81 987 18 15 2759.6400000000 2761.0700000000 1.4300000000 609 13143 1.0000000000 1 1 2760.5600000000 100.0000000000 15 100 81.2000000000 False False 152 122 74 67 76 60 73 68 76 61 80 107 54 64 84 988 2786.4300000000 81 988 58 55 2785.8000000000 2787.0400000000 1.2400000000 615 613 0.5714285714 7 7 2786.3400000000 100.0000000000 55 100 329.7090909090 False False 384 186 378 419 322 373 281 161 334 493 274 339 195 340 176 411 423 279 488 292 246 378 364 310 396 398 328 379 417 316 265 350 351 295 309 331 315 384 307 277 329 343 405 327 245 462 229 200 261 302 277 391 428 441 230 989 2799.3700000000 81 989 54 54 2798.9300000000 2799.7300000000 0.8000000000 617 441 9.0000000000 1 1 2799.3700000000 100.0000000000 54 100 4676.9814814814 False False 4361 3515 5379 5036 3756 4033 4090 1914 5352 6131 4028 4454 2264 6573 5372 6658 2958 7257 3075 4230 6032 4502 4736 5785 5633 5731 5176 6702 3295 2815 5155 6170 4416 2910 5702 5806 5922 4580 3789 4867 5148 5923 3998 3605 5512 3615 2164 3826 4215 2427 7023 6790 5255 2896 990 2817.2200000000 81 990 54 40 2815.6900000000 2818.2800000000 2.5900000000 620 6596 1.0000000000 1 1 2817.2200000000 100.0000000000 40 100 207.6500000000 False False 330 165 91 85 235 466 427 211 149 305 111 390 324 74 95 384 80 96 177 303 126 87 458 170 234 56 253 177 485 110 145 65 122 103 78 77 232 110 198 522 991 2826.1600000000 81 991 55 55 2825.4200000000 2827.0100000000 1.5900000000 625 5611 0.2000000000 1 10 2826.1500000000 1287.5593421429 55 100 614.2545454545 False False 968 450 398 293 833 222 427 59 949 1538 411 208 134 871 422 431 1182 199 1594 216 492 710 809 589 1074 1005 964 2461 948 473 172 546 682 519 127 975 1163 519 525 189 211 191 310 202 769 650 415 258 979 513 152 581 1181 526 99 992 2882.8800000000 81 992 51 40 2881.7200000000 2883.7000000000 1.9800000000 641 11031 1.0000000000 1 1 2882.8800000000 100.0000000000 40 100 117.6250000000 False False 108 149 69 97 119 82 155 175 88 138 74 139 89 126 98 142 218 188 217 65 116 95 181 69 112 80 114 108 121 68 96 138 88 163 161 76 110 86 104 83 993 2903.5500000000 81 993 61 42 2902.1800000000 2905.0000000000 2.8200000000 644 10796 1.0000000000 1 1 2903.5500000000 100.0000000000 42 100 100.1904761904 False False 66 156 82 88 88 96 81 99 64 80 129 100 97 170 107 141 100 208 119 160 98 135 64 98 129 54 60 65 68 148 121 92 78 64 116 87 93 85 55 77 103 87 994 2960.0000000000 81 994 55 43 2958.6600000000 2961.0100000000 2.3500000000 654 13539 1.0000000000 1 1 2960.0000000000 100.0000000000 43 100 100.6511627906 False False 84 101 96 90 104 80 115 101 94 123 73 97 103 97 121 148 77 86 87 129 120 74 120 100 98 106 83 71 69 122 90 86 107 84 118 110 109 114 94 103 82 152 110 995 3071.9800000000 81 995 48 48 3071.5400000000 3072.8300000000 1.2900000000 670 2119 5.0000000000 2 3 3071.9800000000 134.7805648673 48 100 460.7291666666 False False 527 1055 850 329 277 484 439 639 292 362 572 416 431 380 512 356 946 574 361 549 339 446 336 656 272 306 508 510 312 512 466 495 390 613 367 466 498 563 409 305 54 307 374 359 577 606 464 254 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- Alkane M000567 101 n- C32H66 InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3 544-85-4 ChEBI:36020 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- A320001 101 C32H66 544-85-4 True False False 1 996 3200.0000000000 81 996 54 54 3199.5700000000 3200.4200000000 0.8500000000 712 5153 0.7500000000 16 16 3200.0000000000 100.0000000000 54 100 873.5185185185 False False 943 528 1357 1009 446 1299 515 316 1433 1397 641 448 319 995 355 921 1146 456 1183 596 461 1181 1095 625 1486 964 913 1109 1472 517 1122 1116 531 496 924 888 1139 1655 512 1007 1029 1613 593 402 1149 404 313 497 499 434 1452 1283 1408 578 720eea6c-2455-46e5-9cfa-a6800c4e0d6f Raffinose Sugar (Trisaccharide) M000049 101 D- C18H32O16 InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 512-69-6 ChEBI:16634 C00492 raffinose 176f3289-5e77-4e1b-8695-fa71478f18f9 Raffinose (11TMS) A337002 101 C51H120O16Si11 True False False 1 997 3323.7300000000 81 997 50 48 3323.1900000000 3324.4900000000 1.3000000000 754 2904 0.6818181818 15 22 3323.7400000000 182.0334132741 48 100 698.2500000000 False False 657 1013 1088 518 496 812 685 1314 374 463 656 576 913 535 1254 594 1041 934 700 1466 519 833 356 791 381 570 703 634 408 543 613 752 616 929 408 876 753 1405 410 525 93 476 402 364 1137 714 927 289 998 3599.9000000000 81 998 93 50 3598.0200000000 3601.5700000000 3.5500000000 805 8675 1.0000000000 1 1 3599.9000000000 100.0000000000 50 100 116.7000000000 False False 139 77 165 108 107 54 95 160 125 107 113 63 116 79 92 129 172 91 59 109 202 107 141 109 69 85 93 83 107 115 57 97 114 128 86 199 79 105 179 122 69 176 178 104 124 98 238 137 191 83 999 959.7600000000 82 999 20 18 959.1700000000 960.2300000000 1.0600000000 3 6543 0.7500000000 1 4 959.7300000000 111.8117484703 18 100 174.2777777777 False False 191 367 752 73 78 66 487 77 63 61 67 89 145 64 227 69 173 88 1000 965.5500000000 82 1000 54 37 964.8800000000 966.4200000000 1.5400000000 7 11473 1.0000000000 1 1 965.5500000000 100.0000000000 37 100 84.7027027027 False False 65 66 128 77 53 95 92 81 109 97 108 103 98 103 73 86 66 114 85 92 61 72 82 95 79 68 72 65 54 80 94 84 68 89 78 81 121 1001 971.6500000000 82 1001 8 8 971.3600000000 971.9200000000 0.5600000000 8 1978 1.0000000000 2 2 971.1300000000 100.0000000000 8 100 122.5000000000 False False 122 58 102 356 139 77 70 56 1002 975.5800000000 82 1002 65 43 974.4600000000 976.8000000000 2.3400000000 9 12913 1.0000000000 1 1 975.5800000000 100.0000000000 43 100 107.2325581395 False False 99 105 103 81 74 113 110 66 117 157 99 147 78 115 79 121 122 139 118 166 78 88 83 87 94 143 150 89 92 105 155 102 83 85 100 79 70 89 105 125 150 101 149 1003 988.3600000000 82 1003 52 38 987.8000000000 989.5200000000 1.7200000000 11 14228 1.0000000000 1 1 988.3600000000 100.0000000000 38 100 90.0263157894 False False 115 85 56 160 52 60 92 70 69 96 81 99 104 82 83 86 132 104 74 59 113 150 106 93 106 93 51 78 122 59 78 116 62 77 75 72 116 95 1004 995.5500000000 82 1004 36 26 994.9200000000 996.2400000000 1.3200000000 16 4084 1.0000000000 1 1 995.5500000000 100.0000000000 26 100 77.1153846153 False False 65 61 74 73 73 69 81 82 78 75 77 63 82 74 110 93 76 65 53 69 81 113 85 74 80 79 1005 1000.0000000000 82 1005 55 55 999.7700000000 1000.2900000000 0.5200000000 17 6253 2.0000000000 1 1 1000.0000000000 100.0000000000 55 100 524.4000000000 False False 504 453 555 502 535 570 480 596 546 668 551 491 594 573 534 538 472 486 646 305 597 554 509 515 566 529 533 473 534 548 531 582 562 553 568 564 520 495 493 513 494 536 544 534 466 576 626 531 333 386 447 597 447 542 445 1006 1004.3400000000 82 1006 8 7 1004.2200000000 1004.8000000000 0.5800000000 20 7982 1.0000000000 1 1 1004.3400000000 100.0000000000 7 100 64.8571428571 False False 61 92 62 62 56 61 60 1007 1014.2100000000 82 1007 48 40 1013.6600000000 1014.8700000000 1.2100000000 24 9435 1.0000000000 1 1 1014.2100000000 100.0000000000 40 100 83.8750000000 False False 63 100 90 79 99 63 70 71 88 115 96 102 114 73 84 82 87 79 81 65 92 76 123 93 76 56 66 92 60 80 82 75 102 105 97 65 75 68 65 106 1008 1031.4000000000 82 1008 54 54 1030.3000000000 1032.0900000000 1.7900000000 29 3804 4.0000000000 1 1 1031.4000000000 100.0000000000 54 100 497.6481481481 False False 534 866 169 772 614 399 195 485 254 292 821 174 675 205 634 325 784 830 220 323 553 614 577 318 832 712 675 581 546 373 532 622 732 515 446 276 331 298 736 613 728 510 693 673 127 547 101 181 258 372 631 689 483 427 1009 1036.5200000000 82 1009 52 42 1035.0500000000 1037.7900000000 2.7400000000 31 12150 1.0000000000 1 1 1036.5200000000 100.0000000000 42 100 127.6190476190 False False 219 124 111 70 81 121 62 103 98 140 187 165 92 210 172 136 152 219 76 163 132 189 106 85 114 184 72 166 68 164 77 62 169 95 168 124 126 111 134 122 136 55 1010 1044.8600000000 82 1010 8 8 1044.6100000000 1045.1700000000 0.5600000000 33 14720 1.0000000000 1 1 1044.8600000000 100.0000000000 8 100 68.1250000000 False False 61 64 62 74 60 74 88 62 1011 1052.2000000000 82 1011 50 43 1050.7700000000 1053.6200000000 2.8500000000 36 5394 1.0000000000 1 1 1052.2000000000 100.0000000000 43 100 258.4418604651 False False 320 239 159 390 239 135 281 188 248 231 79 296 354 228 309 243 206 220 243 249 411 299 207 143 376 371 433 153 272 171 295 369 269 357 229 183 270 246 180 326 326 201 169 1012 1076.5000000000 82 1012 63 53 1075.6400000000 1077.6100000000 1.9700000000 46 7058 1.0000000000 1 1 1076.5000000000 100.0000000000 53 100 181.8301886792 False False 241 192 218 125 214 183 119 252 110 163 89 274 254 228 195 147 80 158 201 225 195 182 256 110 197 195 238 151 182 199 234 161 206 200 229 160 134 140 293 195 247 101 171 161 98 147 158 150 197 212 240 82 148 1013 1084.8600000000 82 1013 68 52 1084.0900000000 1086.8300000000 2.7400000000 48 8535 1.0000000000 1 1 1084.8600000000 100.0000000000 52 100 156.7115384615 False False 162 131 244 162 129 268 189 73 121 115 197 104 248 145 290 115 117 185 184 323 100 131 142 128 105 141 131 127 189 101 119 99 149 242 292 277 118 123 106 132 117 117 135 188 128 144 169 143 128 142 86 198 1014 1088.2600000000 82 1014 45 42 1087.6700000000 1089.7400000000 2.0700000000 48 9952 1.0000000000 1 1 1088.2600000000 100.0000000000 42 100 168.0476190476 False False 151 57 193 197 129 197 141 184 154 101 151 185 191 134 176 189 193 162 195 213 198 206 173 212 241 184 178 198 179 202 204 159 171 179 69 160 66 68 164 211 162 181 1015 1104.2700000000 82 1015 9 7 1103.8300000000 1104.5300000000 0.7000000000 56 4488 2.0000000000 1 1 1104.2700000000 100.0000000000 7 100 80.5714285714 False False 100 56 67 119 79 72 71 1016 1117.3100000000 82 1016 10 10 1116.7000000000 1117.7700000000 1.0700000000 63 12744 1.0000000000 1 1 1117.3100000000 100.0000000000 10 100 70.1000000000 False False 67 70 67 66 68 55 100 76 68 64 1017 1131.8300000000 82 1017 57 53 1130.6600000000 1132.7000000000 2.0400000000 70 14031 1.0000000000 1 1 1131.8300000000 100.0000000000 53 100 272.3018867924 False False 271 250 331 249 247 281 133 153 415 366 103 343 248 272 287 331 130 414 231 251 179 273 171 347 302 376 259 227 367 301 262 361 279 351 436 281 241 288 277 328 139 306 236 102 211 121 435 397 316 118 304 239 296 1018 1146.1100000000 82 1018 65 42 1145.2000000000 1147.1900000000 1.9900000000 72 14123 1.0000000000 1 1 1146.1100000000 100.0000000000 42 100 81.7142857142 False False 80 86 105 58 101 61 74 79 83 90 83 77 112 73 90 76 71 112 95 115 55 92 91 70 58 102 114 76 89 71 82 77 60 96 69 82 65 60 55 83 65 99 1019 1166.5800000000 82 1019 17 13 1165.9500000000 1167.2300000000 1.2800000000 80 3180 1.0000000000 1 1 1166.5800000000 100.0000000000 13 100 74.2307692307 False False 71 84 89 67 79 72 84 61 64 67 86 65 76 1020 1170.7900000000 82 1020 23 17 1170.0900000000 1171.5400000000 1.4500000000 81 6369 1.0000000000 1 1 1170.7900000000 100.0000000000 17 100 122.5882352941 False False 238 181 134 120 97 201 148 58 100 70 152 138 66 105 133 76 67 1021 1178.5000000000 82 1021 46 43 1177.8500000000 1179.2200000000 1.3700000000 86 3789 2.5000000000 2 2 1178.4800000000 100.0000000000 43 100 725.2790697674 False False 1280 731 749 774 308 503 1066 214 787 424 391 285 946 64 1536 1541 1160 1763 1482 268 955 793 1036 234 1362 345 889 567 971 185 466 1074 462 1101 59 1066 58 463 347 1258 640 236 348 1022 1189.1000000000 82 1022 69 54 1188.0400000000 1190.7500000000 2.7100000000 89 9326 1.0000000000 1 1 1189.1000000000 100.0000000000 54 100 335.5555555555 False False 282 226 1554 189 222 779 594 126 227 245 301 62 90 622 57 255 1308 122 199 613 150 355 258 215 390 147 263 144 219 153 493 171 299 91 193 682 712 794 144 125 293 156 284 71 193 335 174 538 753 260 275 225 121 371 1023 1195.5600000000 82 1023 55 41 1194.7000000000 1196.5400000000 1.8400000000 91 10742 1.0000000000 1 1 1195.5600000000 100.0000000000 41 100 156.7804878048 False False 62 90 173 234 113 87 183 123 128 140 176 169 294 108 73 287 77 259 91 90 74 282 109 148 216 295 291 117 109 204 119 135 55 64 157 86 127 224 230 189 240 1024 1200.0000000000 82 1024 55 55 1199.8800000000 1200.1600000000 0.2800000000 93 4640 7.0000000000 1 2 1200.0000000000 501.2074224728 55 100 4207.2909090909 False False 4551 4638 3238 4872 4216 3512 2863 4309 4545 4541 3879 4444 4180 4470 4226 4650 2984 4377 5026 2527 4606 4708 4876 4425 4551 4576 5055 4564 4457 4191 3605 4629 4662 4448 4298 3824 4141 3309 4435 4447 4598 4549 4835 4166 4334 3922 4273 4185 2612 2615 4560 4536 4415 4287 3659 1025 1202.9100000000 82 1025 11 11 1202.7500000000 1203.4400000000 0.6900000000 94 13264 1.0000000000 1 1 1202.9100000000 100.0000000000 11 100 171.8181818181 False False 261 102 304 181 236 56 91 114 150 163 232 1026 1203.9800000000 82 1026 7 7 1203.7700000000 1204.3600000000 0.5900000000 95 14586 1.0000000000 1 1 1203.9800000000 100.0000000000 7 100 144.4285714285 False False 63 311 86 147 56 268 80 1027 1207.0000000000 82 1027 59 43 1205.6500000000 1208.2900000000 2.6400000000 95 6772 1.0000000000 1 1 1207.0000000000 100.0000000000 43 100 336.7674418604 False False 63 73 1472 88 850 862 74 96 227 119 70 348 1494 1049 72 107 107 163 62 176 99 423 113 81 91 87 659 672 869 162 76 61 115 118 156 181 179 901 1042 128 185 151 360 1028 1221.6700000000 82 1028 63 55 1220.5000000000 1223.4100000000 2.9100000000 103 9776 1.0000000000 1 1 1221.6700000000 100.0000000000 55 100 370.8909090909 False False 236 107 1475 59 104 795 828 222 169 262 338 453 251 395 238 219 1760 301 292 675 161 208 182 122 146 473 120 333 220 71 300 169 262 257 98 635 653 1433 324 202 153 113 163 338 108 279 473 361 936 996 112 93 143 332 251 1029 1231.9600000000 82 1029 32 23 1230.8600000000 1233.0900000000 2.2300000000 107 8342 1.0000000000 1 1 1231.9600000000 100.0000000000 23 100 84.0434782608 False False 102 56 72 77 85 155 65 140 78 95 106 72 74 66 66 60 64 67 120 139 59 54 61 1030 1241.5200000000 82 1030 16 14 1240.9400000000 1242.0400000000 1.1000000000 110 3525 0.2000000000 3 15 1241.5500000000 211.3915415542 14 100 246.2142857142 False False 311 269 280 85 67 542 325 128 105 191 357 306 411 70 1031 1247.3200000000 82 1031 20 12 1246.8200000000 1247.8600000000 1.0400000000 113 6091 0.3333333333 6 6 1247.3800000000 104.5377052046 12 100 116.0000000000 False False 120 117 126 193 154 54 89 146 54 129 148 62 1032 1253.0200000000 82 1032 52 47 1252.4400000000 1253.5300000000 1.0900000000 114 4369 49.0000000000 1 1 1253.0200000000 100.0000000000 47 100 315.5319148936 False False 242 173 382 362 301 286 448 265 139 379 377 264 286 192 332 381 511 416 456 159 474 316 321 426 377 360 513 322 181 422 258 84 413 310 431 362 364 118 472 99 250 221 229 429 353 148 226 1033 1259.5000000000 82 1033 60 55 1258.8900000000 1260.0600000000 1.1700000000 118 13836 1.0000000000 1 1 1259.5000000000 100.0000000000 55 100 125.0363636363 False False 121 165 115 151 79 100 128 128 146 123 113 142 129 121 147 140 116 145 125 90 137 106 130 134 162 132 101 133 139 135 96 126 118 158 114 108 97 119 117 137 126 124 118 121 115 107 116 101 113 136 138 126 140 151 122 7c6a2ded-5e15-4dfb-bf48-f9d231169779 Piperidine-2-carboxylic acid Acid (N-heterocycle) M000528 101 (S)- C6H11NO2 InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 3105-95-1 ChEBI:30913 C00408 81bd4d37-ca97-4111-978a-375494f74699 Piperidine-2-carboxylic acid (1TMS) A127012 101 C9H19NO2Si True False False 1 1034 1272.2000000000 82 1034 49 49 1271.7900000000 1272.9700000000 1.1800000000 121 6486 0.6250000000 4 8 1272.1600000000 870.3741099564 49 100 1397.2857142857 False False 769 1380 1731 1567 1485 1348 1718 2118 794 241 1697 1172 1347 840 342 2344 65 2411 3908 2320 2849 215 2353 882 1059 2084 2408 1013 2182 1342 1273 1951 1459 223 2392 1340 1897 1005 2081 220 1967 171 859 1119 1175 1466 919 191 775 1035 1289.9900000000 82 1035 23 17 1289.3100000000 1290.5000000000 1.1900000000 128 6025 1.0000000000 1 1 1289.9900000000 100.0000000000 17 100 67.3529411764 False False 87 64 61 61 63 63 65 60 80 87 77 68 61 68 52 62 66 1036 1296.3200000000 82 1036 44 42 1295.6100000000 1296.9700000000 1.3600000000 130 1988 0.1034482758 21 58 1296.3200000000 4256.8495249710 42 100 1096.1904761904 False False 606 693 4945 312 309 1117 2797 651 289 649 270 5621 123 4747 772 1043 436 2344 603 104 565 310 2339 122 708 83 464 1050 1705 179 109 170 496 230 868 525 3182 2975 598 312 124 495 3b685b85-c1f3-4e32-9dbc-3854162a8de1 Maleic acid Acid (Dicarboxylic) M000076 101 Z- C4H4O4 InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1- 110-16-7 CHEBI:18300 C01384 maleate 46281168-46da-4ea3-abd6-4fc3ee6997b2 Maleic acid (2TMS) A133003 101 C10H20O4Si2 23508-82-9 True False False 1 1037 1300.0600000000 82 1037 18 14 1299.3900000000 1300.4800000000 1.0900000000 132 4593 0.3750000000 3 8 1299.9700000000 180.5422742523 14 100 143.5714285714 False False 175 76 205 110 251 104 119 172 96 81 196 175 87 163 1038 1309.2800000000 82 1038 50 48 1308.6800000000 1309.6700000000 0.9900000000 136 1816 2.6666666666 2 3 1309.2000000000 101.7670065640 48 100 238.6875000000 False False 169 345 214 202 195 164 183 190 246 518 182 201 172 279 446 160 325 210 180 196 607 166 339 272 143 126 286 219 198 153 180 133 358 256 239 113 172 150 528 169 342 162 153 228 168 195 400 225 1039 1322.0100000000 82 1039 53 53 1321.6300000000 1322.5900000000 0.9600000000 142 2071 1.0000000000 1 3 1322.0200000000 1795.9255935929 53 100 2495.5094339622 False False 2328 3892 1837 2847 2926 2446 2772 234 2126 543 1278 3408 211 3185 2784 3398 2993 3388 3211 610 2619 2724 2797 1043 3442 3131 3316 2452 2728 2837 3075 2980 2742 2712 2571 2091 2859 1471 3099 2698 3143 2337 2647 2873 390 2577 3005 3455 1120 2775 3399 2125 2612 1040 1344.8900000000 82 1040 22 21 1344.4600000000 1345.3700000000 0.9100000000 153 14489 1.0000000000 1 1 1344.8900000000 100.0000000000 21 100 123.9523809523 False False 53 110 86 129 119 90 60 134 91 213 77 106 91 97 70 203 162 88 245 185 194 1041 1347.1800000000 82 1041 54 52 1346.6600000000 1347.8500000000 1.1900000000 153 13161 1.0000000000 1 1 1347.1800000000 100.0000000000 52 100 502.6346153846 False False 692 1046 460 792 803 430 441 61 487 171 181 262 644 438 692 886 415 624 154 795 625 547 136 305 870 479 620 730 542 542 594 459 779 321 483 293 162 464 624 701 556 369 721 76 186 616 785 225 499 666 224 464 1042 1350.5900000000 82 1042 53 53 1350.1600000000 1351.1100000000 0.9500000000 154 4248 1.0000000000 1 2 1350.4400000000 901.9892947334 53 100 632.6603773584 False False 427 770 765 578 596 873 851 80 571 115 421 604 84 901 636 1399 598 696 1317 102 566 688 591 626 755 696 658 787 633 781 595 652 485 565 800 493 774 495 617 708 755 705 454 576 113 585 1028 1027 306 687 799 531 616 1043 1365.0200000000 82 1043 50 48 1364.6600000000 1365.5100000000 0.8500000000 159 4974 1.0000000000 1 1 1365.0200000000 100.0000000000 48 100 297.5625000000 False False 171 365 369 295 268 291 315 215 200 298 357 234 698 251 234 811 286 302 315 203 278 268 328 205 289 317 293 265 283 232 302 264 241 205 300 288 282 231 243 315 219 555 526 119 254 246 186 271 1044 1370.7600000000 82 1044 54 53 1370.3200000000 1371.0600000000 0.7400000000 162 5182 5.0000000000 1 1 1370.7600000000 100.0000000000 53 100 746.3396226415 False False 657 1068 767 780 814 959 704 98 757 166 410 915 70 1002 820 907 869 1016 807 140 815 860 759 415 1028 930 998 916 807 853 933 832 692 653 898 646 783 616 864 970 995 721 649 737 138 810 777 862 281 909 1163 769 751 1045 1376.0900000000 82 1045 50 49 1375.6600000000 1376.4700000000 0.8100000000 164 12218 1.0000000000 1 1 1376.0900000000 100.0000000000 49 100 511.5918367346 False False 434 857 367 531 592 449 578 340 283 583 679 527 778 588 437 787 113 474 463 549 284 526 681 598 469 468 608 580 528 520 481 543 390 495 246 599 472 632 429 407 558 421 710 769 253 548 638 304 502 1046 1382.8700000000 82 1046 53 49 1382.4100000000 1383.2500000000 0.8400000000 167 11192 1.0000000000 1 1 1382.8700000000 100.0000000000 49 100 255.5306122448 False False 236 409 191 231 275 272 255 221 155 337 338 290 349 308 280 318 76 266 246 282 123 294 346 312 277 282 179 271 283 227 225 234 222 274 183 342 258 322 221 207 268 191 273 352 64 205 279 181 291 1047 1390.1000000000 82 1047 49 49 1389.7700000000 1390.4500000000 0.6800000000 171 5780 0.2500000000 1 8 1390.1300000000 1080.3136044589 49 100 555.0408163265 False False 470 878 403 518 662 568 597 435 346 590 647 541 687 614 466 788 83 565 568 577 334 582 750 701 579 612 602 635 643 580 594 536 479 538 328 577 603 630 423 562 664 480 699 718 291 502 623 369 560 1048 1408.8600000000 82 1048 75 54 1408.2400000000 1409.8100000000 1.5700000000 181 13854 1.0000000000 1 1 1408.8600000000 100.0000000000 54 100 107.3148148148 False False 111 97 106 82 120 129 87 144 106 138 107 68 126 83 143 91 107 74 57 103 153 116 131 110 105 67 78 76 118 114 127 87 81 85 123 99 133 136 75 115 99 100 138 121 119 101 162 106 121 121 98 93 79 129 f6a88d9f-29ce-44c8-a1c8-4ee014fd4701 NA A143003 101 True False False 1 1049 1418.4500000000 82 1049 55 55 1418.2300000000 1418.6300000000 0.4000000000 187 1827 1.0000000000 5 11 1418.4500000000 528.0333071294 55 100 1410.0363636363 False False 1429 1441 1588 1483 1548 1636 1660 1236 1521 1030 1553 880 1161 1442 1554 1373 1700 1217 792 1751 1648 1440 1407 1589 1658 999 1483 1359 1440 1393 1522 1337 1526 1215 1610 1517 1505 1866 1394 1193 1397 1417 1597 707 1362 1412 1032 1482 1683 1751 1524 1401 1409 812 1470 1050 1428.3600000000 82 1050 56 55 1427.9900000000 1428.6300000000 0.6400000000 192 5736 3.5000000000 1 2 1428.3600000000 130.2802101362 55 100 368.7090909090 False False 370 364 397 384 385 420 417 330 407 251 435 235 379 376 442 315 458 344 214 379 386 373 374 424 432 311 335 323 366 387 430 359 399 320 423 378 445 446 339 348 395 371 411 246 354 317 342 314 427 416 401 388 343 248 406 e1c96184-edca-44c4-bb80-68492e5bf368 NA145015 A145015 101 True False False 1 1051 1455.3700000000 82 1051 55 55 1455.2000000000 1455.5500000000 0.3500000000 202 4792 1.0000000000 4 24 1455.4000000000 2081.5479273823 55 100 5398.8181818181 False False 5689 6370 6324 5345 5821 6300 6577 4563 5921 3471 5502 2783 4478 5912 6245 5696 6977 4624 2190 6740 6590 5709 5841 6279 6617 3457 6191 4952 6201 5372 6003 5390 5716 4090 6312 5792 6873 6629 5039 4045 5733 5217 6643 2270 5442 5047 2775 5325 6448 6740 6147 5437 5490 2326 5269 1052 1462.9800000000 82 1052 48 48 1462.7000000000 1463.3600000000 0.6600000000 206 1022 4.0000000000 1 2 1462.9400000000 105.3366733955 48 100 1166.1875000000 False False 757 1739 1257 1112 1244 1313 1240 1287 834 1417 1401 1021 1104 1184 1133 1894 1075 1303 1351 1624 1367 1784 1092 1074 888 1431 1313 1091 1007 881 951 549 1133 972 1001 1149 987 1002 1230 1635 830 1178 1112 805 1353 984 899 989 1053 1475.7600000000 82 1053 50 49 1475.3200000000 1476.4300000000 1.1100000000 211 659 15.6666666666 1 3 1475.7100000000 189.2987272609 49 100 510.8163265306 False False 161 403 276 412 452 455 279 287 479 1511 366 88 296 329 694 1592 435 242 352 231 311 1414 339 677 521 342 202 627 319 409 134 464 128 1436 716 430 282 431 233 1329 333 1039 327 389 234 354 558 1347 365 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- Alkane M000535 101 n- C15H32 InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3 629-62-9 ChEBI:28897 C08388 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- A150001 101 C15H32 629-62-9 True False False 1 1054 1500.0000000000 82 1054 55 55 1499.8900000000 1500.1800000000 0.2900000000 221 4644 0.9545454545 11 22 1500.0000000000 1661.7894269815 55 100 7018.1636363636 False False 7296 7246 7505 7998 6821 7184 6860 5533 7101 5823 6621 7689 5355 7367 6134 7366 7319 7013 7822 8010 6370 7068 6882 6599 7528 8449 7813 7613 7261 6585 6614 7508 7305 7136 6496 7044 7639 7721 7077 6987 6955 6878 6939 7355 6980 5769 6582 5932 7245 7620 6509 7137 6979 7158 6203 1055 1508.1000000000 82 1055 19 16 1507.5500000000 1508.4700000000 0.9200000000 226 3610 0.4117647058 5 17 1508.0400000000 168.2989612411 16 100 110.0625000000 False False 95 75 68 90 55 120 131 75 68 86 358 64 88 160 126 102 1056 1521.8700000000 82 1056 55 51 1521.2500000000 1522.4800000000 1.2300000000 232 13072 1.0000000000 1 1 1521.8700000000 100.0000000000 51 100 411.5294117647 False False 264 686 253 506 396 449 448 318 390 451 437 64 418 426 395 697 598 85 236 311 346 236 583 373 567 455 391 312 519 453 409 185 498 342 568 467 502 405 512 372 480 508 150 393 548 423 302 368 526 585 382 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate 0929c255-892a-4196-b906-54a5d809fa72 Glutamic acid (2TMS) A154002 101 C11H25NO4Si2 True False False 1 1057 1527.8000000000 82 1057 52 50 1527.2800000000 1528.5000000000 1.2200000000 234 4162 0.6896551724 26 29 1527.6400000000 152.2432825110 50 100 557.4600000000 False False 304 513 185 817 706 511 227 462 788 1048 442 540 101 1013 1337 174 68 209 287 517 334 964 672 864 501 598 322 807 360 969 284 605 201 290 800 1034 473 827 356 1237 713 96 562 252 212 320 596 708 1203 464 1058 1542.8000000000 82 1058 24 18 1541.9600000000 1543.4100000000 1.4500000000 244 5123 1.0000000000 1 1 1542.8000000000 100.0000000000 18 100 79.2222222222 False False 97 75 68 81 72 77 100 76 88 71 68 128 76 82 79 52 63 73 1059 1552.7400000000 82 1059 57 48 1552.1300000000 1553.1700000000 1.0400000000 248 3976 1.5000000000 3 4 1552.7400000000 300.3761330346 48 100 173.1666666666 False False 208 403 252 166 187 139 198 199 135 162 207 150 135 146 104 177 361 201 246 228 152 208 101 229 188 212 130 209 141 160 158 187 129 89 102 176 72 168 98 189 99 215 203 159 158 138 91 147 1060 1561.5800000000 82 1060 37 27 1560.7700000000 1562.3000000000 1.5300000000 253 12300 1.0000000000 1 1 1561.5800000000 100.0000000000 27 100 84.1851851851 False False 124 95 59 100 57 61 74 135 64 77 103 88 88 77 84 67 93 57 80 83 59 73 90 110 85 135 55 1061 1569.3200000000 82 1061 66 48 1568.4400000000 1570.6800000000 2.2400000000 256 11110 1.0000000000 1 1 1569.3200000000 100.0000000000 48 100 223.7291666666 False False 110 308 228 163 101 172 168 235 104 226 155 168 274 201 371 379 264 279 317 289 322 291 238 263 208 265 135 276 152 198 269 126 340 274 250 272 211 177 128 160 265 182 100 118 243 248 392 124 1062 1583.5400000000 82 1062 35 32 1582.8900000000 1583.9100000000 1.0200000000 262 2575 9.0000000000 2 2 1583.5800000000 101.3902674272 32 100 383.4687500000 False False 438 938 72 361 504 608 145 104 212 494 631 908 648 498 89 586 637 60 121 487 191 585 80 114 183 321 195 593 389 701 305 73 1063 1594.3100000000 82 1063 50 38 1593.5700000000 1595.0100000000 1.4400000000 269 10553 1.0000000000 2 2 1594.2600000000 100.0000000000 38 100 95.2894736842 False False 113 123 81 81 69 92 144 64 78 88 154 68 66 86 110 128 83 134 82 84 71 129 90 62 66 85 131 118 59 60 122 107 106 99 53 99 129 107 1064 1599.6600000000 82 1064 7 7 1599.2300000000 1599.9400000000 0.7100000000 272 7328 1.0000000000 1 1 1599.6600000000 100.0000000000 7 100 62.4285714285 False False 74 65 54 58 67 65 54 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 1065 1612.2700000000 82 1065 50 48 1611.8500000000 1612.5500000000 0.7000000000 276 342 0.8461538461 38 52 1612.2600000000 260.9383250787 48 100 688.9791666666 False False 141 398 833 598 312 946 989 626 535 499 924 641 1425 465 502 1597 462 364 355 925 1008 395 822 772 438 685 941 454 370 223 856 252 2072 809 432 697 603 661 369 390 794 1422 1287 156 577 1071 468 510 1066 1626.2500000000 82 1066 47 38 1625.5400000000 1626.7900000000 1.2500000000 281 10228 1.0000000000 1 1 1626.2500000000 100.0000000000 38 100 121.8684210526 False False 191 106 77 84 75 96 79 94 107 100 76 96 69 126 172 274 116 122 135 171 183 126 122 151 64 76 76 163 80 132 263 97 130 182 118 98 68 136 1067 1631.6700000000 82 1067 57 41 1631.1700000000 1632.5200000000 1.3500000000 284 3053 3.0000000000 1 1 1631.6700000000 100.0000000000 41 100 117.5609756097 False False 110 126 140 102 181 82 96 156 129 114 99 66 140 92 133 67 82 171 54 94 120 111 62 166 79 66 172 107 120 79 141 72 65 125 137 244 230 100 111 129 150 1068 1644.9700000000 82 1068 29 22 1644.4300000000 1646.0700000000 1.6400000000 289 11700 1.0000000000 1 1 1644.9700000000 100.0000000000 22 100 76.0909090909 False False 69 88 69 61 64 63 91 62 84 77 100 56 63 82 79 84 54 93 58 98 89 90 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 1069 1665.0600000000 82 1069 48 45 1664.6800000000 1665.5000000000 0.8200000000 296 2415 0.8000000000 60 60 1665.0100000000 100.0000000000 45 100 274.4888888888 False False 111 546 288 236 383 216 223 210 300 277 231 365 259 342 392 128 174 129 273 388 152 439 440 172 212 370 98 144 436 69 555 349 236 221 292 242 210 202 258 439 302 205 424 281 133 1070 1704.9700000000 82 1070 13 11 1704.7100000000 1705.9500000000 1.2400000000 318 14366 1.0000000000 1 1 1704.9700000000 100.0000000000 11 100 81.3636363636 False False 110 63 117 72 59 52 74 128 67 66 87 1071 1707.8600000000 82 1071 54 50 1707.1400000000 1708.3500000000 1.2100000000 319 13218 1.0000000000 1 1 1707.8600000000 100.0000000000 50 100 156.6200000000 False False 147 277 166 85 193 92 182 134 71 143 168 248 100 77 120 150 204 241 82 190 165 85 94 215 226 225 177 147 102 198 104 104 61 189 196 177 180 143 96 217 198 119 189 173 126 237 105 144 200 169 1072 1713.4000000000 82 1072 72 55 1712.5700000000 1713.9900000000 1.4200000000 321 6636 1.0000000000 1 1 1713.4000000000 100.0000000000 55 100 126.3454545454 False False 141 103 156 122 135 132 102 81 148 172 125 60 83 133 120 97 137 89 166 111 137 151 138 116 152 160 155 142 143 104 90 159 129 119 141 127 146 155 127 109 144 143 139 126 127 162 102 87 123 111 87 142 112 137 94 1073 1720.5100000000 82 1073 43 38 1720.1100000000 1721.1000000000 0.9900000000 324 3113 1.3333333333 2 3 1720.5100000000 105.6852751000 38 100 103.4210526315 False False 90 65 138 89 92 103 86 142 82 126 140 98 85 83 105 100 224 57 74 188 146 72 122 189 86 95 115 93 114 96 77 106 51 83 63 77 104 74 1074 1737.1400000000 82 1074 20 17 1736.4300000000 1737.8300000000 1.4000000000 331 9625 0.6666666666 1 3 1737.1400000000 102.9177198323 17 100 70.4705882352 False False 94 91 63 57 55 112 78 62 62 67 79 62 85 56 57 63 55 1075 1745.4100000000 82 1075 55 48 1744.6300000000 1745.7400000000 1.1100000000 333 2267 2.0000000000 1 1 1745.4100000000 100.0000000000 48 100 203.0625000000 False False 213 131 290 191 181 238 253 318 205 73 258 291 223 178 133 160 185 254 172 430 97 149 147 392 245 176 211 338 117 221 313 210 140 306 146 216 190 214 177 194 133 126 172 66 250 126 120 178 1076 1756.8200000000 82 1076 60 37 1756.1700000000 1758.2800000000 2.1100000000 337 11095 1.0000000000 1 1 1756.8200000000 100.0000000000 37 100 93.2702702702 False False 83 188 88 78 92 64 76 92 86 115 80 82 76 101 127 113 72 114 73 93 90 116 70 114 105 111 60 90 78 83 76 97 92 82 119 76 99 1077 1765.1000000000 82 1077 56 43 1764.2400000000 1765.7000000000 1.4600000000 339 14914 1.0000000000 1 1 1765.1000000000 100.0000000000 43 100 135.6744186046 False False 81 124 135 127 90 58 138 192 110 73 116 154 327 116 59 56 92 77 213 58 177 109 136 180 153 131 69 154 219 174 184 102 127 65 247 131 214 126 104 123 165 209 139 1078 1775.2200000000 82 1078 33 27 1774.4800000000 1776.0700000000 1.5900000000 340 13768 1.0000000000 1 1 1775.2200000000 100.0000000000 27 100 71.7407407407 False False 71 71 58 55 65 62 72 64 80 70 62 75 96 72 61 77 74 75 67 118 84 68 66 64 77 77 56 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- Alkane M000539 101 n- C18H38 InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 593-45-3 ChEBI:32926 C19641 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- A180008 101 C18H38 593-45-3 True False False 1 1079 1800.0000000000 82 1079 55 55 1799.8700000000 1800.1300000000 0.2600000000 347 5030 1.0000000000 10 23 1800.0000000000 839.2222282626 55 100 11316.5636363636 False False 11912 12103 11167 12546 10498 10920 11576 8231 11848 10017 10663 11243 8386 11984 10839 12534 12032 11564 12106 12188 10945 11920 11119 11185 11905 12116 12470 12102 12313 9842 10277 12176 12595 11725 10715 11444 13158 11621 11688 11168 12377 12325 11737 11020 11680 9874 9182 9176 12177 11400 11866 11016 11790 11018 8932 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 1080 1811.5900000000 82 1080 48 48 1811.2800000000 1812.5200000000 1.2400000000 348 162 0.9237288135 76 118 1811.6000000000 409.0455119721 48 100 3219.3958333333 False False 3130 3137 3329 2989 3144 2971 3151 3217 3272 3896 3219 2965 3202 2631 4725 3253 3263 3141 3040 3185 4109 3198 3750 3262 2949 2945 3085 3218 2832 3058 2921 3199 3741 2871 2813 3101 2649 3286 3995 3289 3090 2965 3125 3132 3149 3383 3553 3003 1081 1815.5800000000 82 1081 41 41 1814.0300000000 1816.8200000000 2.7900000000 348 169 2.9090909090 8 11 1815.5200000000 184.7198449853 41 100 2362.3902439024 False False 2685 471 2970 2247 2587 1995 2618 3045 70 2693 2253 2957 225 3099 2974 3116 3041 3079 3182 2868 2932 2630 2599 1148 3022 2284 2868 2579 2968 701 570 2813 2185 2896 2894 2461 2616 2840 2787 1654 1236 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 1082 1839.8300000000 82 1082 47 47 1839.2500000000 1840.2400000000 0.9900000000 358 1898 0.7540983606 51 61 1839.8300000000 200.8640715842 47 100 677.0000000000 False False 535 611 599 791 843 700 665 293 590 1034 770 913 783 621 748 767 757 703 505 606 919 847 1218 531 636 780 786 628 674 645 418 501 581 728 880 817 523 357 717 406 665 877 162 685 989 461 554 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 1083 1848.4600000000 82 1083 50 48 1848.0900000000 1848.8800000000 0.7900000000 362 2151 0.8630136986 43 73 1848.4500000000 270.9331524332 48 100 805.4791666666 False False 1213 2752 1221 460 425 540 318 626 339 1029 477 263 784 853 682 646 4742 1036 485 575 1277 596 574 668 490 448 687 933 194 1198 411 1113 1215 448 478 664 546 425 1063 601 665 689 356 838 507 684 827 602 1084 1857.5900000000 82 1084 50 48 1857.1400000000 1858.0300000000 0.8900000000 365 2298 3.0000000000 1 1 1857.5900000000 100.0000000000 48 100 871.6458333333 False False 1378 2655 1427 507 394 613 341 717 455 1197 532 322 758 910 769 620 4940 1063 482 769 1408 685 653 647 540 471 726 1043 184 1301 407 1045 1431 492 654 659 618 462 1205 708 723 730 323 1001 530 783 907 654 1085 1866.3200000000 82 1085 35 24 1865.3900000000 1867.2900000000 1.9000000000 370 4637 0.6666666666 3 3 1866.3200000000 100.0000000000 24 100 72.7916666666 False False 84 68 69 58 51 85 103 58 62 77 76 63 64 113 61 69 65 70 73 79 60 92 91 56 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 1086 1874.7000000000 82 1086 48 48 1874.3600000000 1875.0300000000 0.6700000000 372 733 0.8484848484 21 33 1874.6900000000 287.4041212984 48 100 815.5000000000 False False 1183 2401 1070 472 428 564 420 634 299 711 523 341 672 637 723 610 3928 2426 511 542 1070 551 546 1016 444 491 702 2078 294 1080 460 1032 997 440 530 616 503 460 858 628 544 692 394 1141 475 671 799 537 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane Alkane M000543 101 n- C19H40 InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 ChEBI:32927 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane A190001 101 C19H40 True False False 1 1087 1900.0000000000 82 1087 55 55 1899.8700000000 1900.1500000000 0.2800000000 382 5279 1.0000000000 11 34 1900.0000000000 881.0389063900 55 100 12336.4909090909 False False 13437 13372 12577 13180 12017 12664 12205 8791 13018 11292 11317 12226 8228 13542 11570 13139 12861 12507 13540 12773 12301 13357 13014 12439 12639 13735 14090 13568 12708 10303 10495 13460 13808 13174 11682 12303 14048 12766 12457 12003 13161 12589 12911 12090 12703 10421 10453 9808 12328 12590 12690 12978 12800 12186 10193 1088 1908.0600000000 82 1088 51 40 1907.1700000000 1908.7100000000 1.5400000000 385 4565 1.0000000000 1 1 1908.0600000000 100.0000000000 40 100 156.5500000000 False False 202 503 322 116 121 75 76 126 446 120 101 108 137 147 151 142 535 81 147 86 142 113 80 104 83 97 249 110 189 144 100 121 138 84 121 102 244 106 120 73 1089 1916.2600000000 82 1089 35 32 1915.3700000000 1916.5600000000 1.1900000000 387 2731 3.2000000000 5 5 1916.1900000000 100.0000000000 32 100 380.9687500000 False False 1577 728 101 81 91 376 307 111 166 259 1286 87 129 68 482 535 66 372 504 67 1098 79 1483 82 351 65 296 65 97 938 106 138 1090 1929.8600000000 82 1090 76 47 1928.7400000000 1931.3400000000 2.6000000000 391 7981 1.0000000000 1 1 1929.8600000000 100.0000000000 47 100 112.8936170212 False False 99 105 96 88 90 85 107 85 79 172 59 109 93 122 124 122 122 133 113 90 152 113 103 121 153 80 70 133 119 123 109 123 60 134 83 146 122 148 125 124 94 120 156 115 129 135 123 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 1091 1939.9100000000 82 1091 48 48 1939.3300000000 1940.4700000000 1.1400000000 397 1378 0.7956204379 98 137 1939.9200000000 436.0752187055 48 100 2157.6666666666 False False 2408 3382 2117 1736 2191 1988 2838 2990 1184 833 2329 2255 3037 1626 695 3861 2066 3546 3620 3826 730 3595 1304 2402 2666 3202 1495 3363 1692 2267 1713 2469 681 1564 1883 2651 1548 2885 668 3301 537 1983 2265 2121 2457 1364 524 1710 1092 1954.6200000000 82 1092 63 49 1953.9800000000 1955.2800000000 1.3000000000 400 10853 1.0000000000 1 1 1954.6200000000 100.0000000000 49 100 109.9183673469 False False 124 81 130 91 91 134 124 156 114 53 96 114 127 112 112 79 112 95 118 108 76 111 275 131 123 126 93 70 116 110 153 120 103 73 104 106 100 108 84 100 94 111 120 111 57 132 98 108 102 1093 1961.4800000000 82 1093 26 19 1960.7800000000 1962.5300000000 1.7500000000 403 12283 1.0000000000 2 2 1961.0800000000 100.6350160256 19 100 70.3157894736 False False 81 64 67 62 70 55 75 86 55 74 65 70 91 71 87 70 63 67 63 1094 1986.5000000000 82 1094 33 24 1985.6600000000 1987.4600000000 1.8000000000 411 6944 0.6666666666 3 3 1986.5000000000 110.5337740880 24 100 86.6666666666 False False 76 90 77 83 75 68 72 63 96 93 144 71 123 111 109 98 108 75 104 94 64 55 64 67 1095 1997.3600000000 82 1095 53 48 1996.7500000000 1998.3100000000 1.5600000000 413 574 5.0000000000 1 1 1997.3600000000 100.0000000000 48 100 201.5416666666 False False 333 492 430 142 191 178 245 232 63 171 233 192 150 58 201 210 388 242 198 78 201 314 198 283 118 171 175 288 200 208 179 201 177 120 139 182 107 150 212 250 93 185 187 267 228 175 124 115 1096 2044.3400000000 82 1096 72 47 2043.2000000000 2045.7900000000 2.5900000000 429 9856 1.0000000000 1 1 2044.3400000000 100.0000000000 47 100 104.3404255319 False False 90 64 81 114 83 82 109 90 51 137 114 147 84 94 75 86 92 99 95 135 79 101 67 478 99 91 82 101 90 96 119 85 97 70 95 118 105 78 138 131 86 86 117 81 64 119 109 16096f13-be3a-44d0-88e0-01d116e70779 beta-D-Galactopyranoside, 1-isopropyl-, 1-thio- M001041 101 C9H18O5S InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1 CHEBI:61448 a0e04178-c333-452d-ae85-d3e65dc27cc1 beta-D-Galactopyranoside, 1-isopropyl-, 1-thio- (4TMS) A205010 101 C21H50O5SSi4 True False False 1 1097 2061.7300000000 82 1097 25 19 2061.0800000000 2062.4900000000 1.4100000000 435 3240 0.6666666666 5 6 2061.6800000000 124.1634367742 19 100 84.6842105263 False False 78 56 66 72 114 77 63 135 108 72 124 112 115 61 80 62 58 81 75 1098 2070.8200000000 82 1098 63 48 2069.8900000000 2071.4700000000 1.5800000000 438 2828 3.0000000000 1 1 2070.8200000000 100.0000000000 48 100 173.0416666666 False False 166 338 175 187 200 123 184 201 105 171 206 153 139 157 118 212 203 219 221 236 121 253 180 226 176 176 150 271 201 151 159 156 88 119 160 194 158 171 139 261 86 162 171 168 112 164 96 123 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 1099 2078.4900000000 82 1099 48 48 2077.7200000000 2078.8800000000 1.1600000000 441 3994 0.8066298342 108 181 2078.5000000000 486.6425286389 48 100 1824.3958333333 False False 1076 2168 966 1842 1868 1646 2213 2133 1788 1522 1870 1936 2511 1929 1430 2523 1049 2245 2254 2509 1690 2147 1713 2047 2312 2030 1965 2979 1773 1309 1795 1054 1323 1636 2170 2155 1954 1858 1494 2309 1017 1906 1807 1112 1675 1840 1163 1860 1100 2090.0200000000 82 1100 50 48 2089.7700000000 2090.3900000000 0.6200000000 445 898 11.0000000000 1 1 2090.0200000000 100.0000000000 48 100 295.6666666666 False False 376 833 418 246 215 301 276 330 123 262 337 279 310 313 295 329 417 340 356 208 275 305 299 303 202 281 287 315 238 335 251 425 255 234 281 270 252 245 314 363 192 249 289 172 282 276 222 216 1101 2130.2100000000 82 1101 48 48 2129.8400000000 2130.6600000000 0.8200000000 456 2650 0.8958333333 17 48 2130.2300000000 468.9687688357 48 100 1279.1250000000 False False 1369 1340 1360 1248 1170 1291 1266 1424 1238 1233 1374 1294 1347 1244 1166 1351 1468 1437 1428 1549 1208 1487 1288 1426 1181 1309 1328 1415 1357 1025 1289 1268 1098 1247 1246 1365 1336 1371 1177 1489 800 1258 1158 1152 1267 1200 1018 1038 1102 2136.8400000000 82 1102 48 48 2136.3300000000 2137.3200000000 0.9900000000 457 1624 0.9180327868 9 61 2136.8000000000 1151.8598921424 48 100 54144.5625000000 False False 55356 34813 55670 57720 55074 57024 53998 55616 56759 56981 54879 57542 53425 56939 57353 48679 53025 54661 52838 46923 57129 54398 56139 50392 55624 55212 52991 53700 56505 51246 57644 55327 54511 57463 57113 56140 57131 55038 55636 50187 37842 57670 53138 51112 59738 57322 54106 53210 1103 2150.2600000000 82 1103 11 11 2149.6400000000 2150.9700000000 1.3300000000 462 3235 1.0000000000 2 2 2150.3900000000 100.0000000000 11 100 75.7272727272 False False 62 73 68 54 85 187 64 61 51 62 66 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 1104 2200.0000000000 82 1104 55 55 2199.7800000000 2200.1800000000 0.4000000000 475 2785 0.9333333333 11 45 2200.0000000000 2340.5903762665 55 100 13215.8000000000 False False 14048 11953 13478 14719 12179 14677 13573 8909 13852 11986 12865 13610 8186 14706 12096 14859 14265 13163 13628 13840 12976 13648 13693 13475 13360 14250 14537 14489 14433 11297 11229 14764 14316 14380 12912 13856 15353 13791 13504 13550 13988 14858 13574 13143 13441 11464 10434 9994 13127 13200 14147 12537 13946 13712 10899 1105 2216.4300000000 82 1105 48 47 2215.8100000000 2217.0600000000 1.2500000000 477 1362 0.7857142857 13 14 2216.3600000000 127.8936218932 47 100 330.5106382978 False False 264 529 304 298 333 322 352 356 333 291 359 330 395 298 266 464 322 389 370 453 277 458 427 275 339 344 441 323 214 338 286 259 280 296 316 340 352 271 411 167 327 316 256 338 340 235 280 1106 2223.2100000000 82 1106 59 48 2222.3300000000 2224.1100000000 1.7800000000 478 5101 1.5000000000 2 2 2223.2200000000 100.0000000000 48 100 177.9166666666 False False 124 269 165 204 186 182 189 185 164 147 187 177 185 169 171 238 170 243 185 269 162 219 197 190 144 195 161 241 216 131 173 145 146 180 159 178 185 204 119 207 140 162 189 84 159 180 129 136 4096305e-227b-4c61-950f-5e1837169053 NA A225003 101 True False False 1 1107 2243.3000000000 82 1107 48 48 2242.8600000000 2244.0200000000 1.1600000000 483 3304 0.9158878504 22 107 2243.3900000000 1153.4362041871 48 100 5028.2291666666 False False 4554 9608 5968 4356 4685 4471 5020 6095 3808 6014 4917 4520 4599 4471 5411 7374 6593 4887 5553 6131 6076 7043 5271 4892 3630 5517 4748 4427 4893 3911 4723 3827 4907 5250 4267 4546 4565 4572 5120 6125 2983 3782 4691 3794 4718 5186 5234 3622 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 1108 2278.2100000000 82 1108 49 49 2277.4100000000 2278.7900000000 1.3800000000 492 1494 0.8173913043 87 115 2278.2100000000 560.5416863764 49 100 3261.6326530612 False False 2864 3464 3439 3296 3574 3058 4061 3420 3639 3173 4019 3195 4027 3317 2863 3236 3419 3626 3672 3474 3069 3567 3331 3822 3365 3626 3412 3756 3396 2684 3494 2967 2798 3498 3330 3252 3212 3390 3022 3626 2098 62 3398 3123 2470 3409 3523 2983 3301 1109 2283.8500000000 82 1109 49 48 2283.2100000000 2284.9600000000 1.7500000000 493 13397 1.0000000000 1 1 2283.8500000000 100.0000000000 48 100 244.3958333333 False False 207 384 168 225 280 279 296 222 300 288 286 167 251 238 210 364 278 218 343 382 247 264 274 293 294 251 117 235 331 178 212 235 180 207 76 225 278 250 241 319 139 284 176 215 133 240 214 237 1110 2300.8100000000 82 1110 62 44 2299.2900000000 2301.8800000000 2.5900000000 500 5260 1.0000000000 1 1 2300.8100000000 100.0000000000 44 100 110.3181818181 False False 68 150 121 92 104 128 112 51 142 134 107 128 126 142 63 130 128 62 134 101 110 56 101 120 84 138 91 122 80 104 149 148 69 105 76 181 150 121 105 60 98 133 149 81 1111 2326.5200000000 82 1111 25 20 2325.9300000000 2327.4300000000 1.5000000000 505 8 2.6666666666 3 3 2326.5200000000 100.0000000000 20 100 131.5000000000 False False 78 67 100 207 133 99 273 148 141 159 77 81 200 105 111 69 199 74 97 212 1112 2351.6300000000 82 1112 39 32 2350.6200000000 2352.6600000000 2.0400000000 514 3637 3.0000000000 1 1 2351.6300000000 100.0000000000 32 100 98.8750000000 False False 142 260 168 76 83 99 96 75 93 166 83 115 99 114 76 105 99 66 87 66 65 133 76 63 77 85 62 94 73 97 107 64 b63bbec1-76c0-4359-897f-46afc62f10ca NA259001 A259001 101 True False False 1 1113 2564.6200000000 82 1113 48 48 2564.0900000000 2565.0500000000 0.9600000000 559 4324 0.6666666666 1 3 2564.6200000000 476.7539029563 48 100 289.6250000000 False False 330 519 353 308 302 238 228 333 182 291 310 249 275 282 284 274 299 270 284 257 292 346 338 368 168 265 296 314 294 353 282 297 330 302 277 235 298 263 355 261 181 326 287 182 265 332 333 194 1114 2601.9800000000 82 1114 17 14 2601.6100000000 2602.7100000000 1.1000000000 566 11260 1.0000000000 1 1 2601.9800000000 100.0000000000 14 100 65.8571428571 False False 60 93 57 62 58 73 71 63 67 62 71 66 58 61 1115 2616.5800000000 82 1115 47 47 2615.9800000000 2617.0900000000 1.1100000000 569 1220 42.0000000000 1 1 2616.5800000000 100.0000000000 47 100 3255.8936170212 False False 3281 3156 3322 3002 3026 2950 3107 3419 3668 3683 2916 3237 3305 3299 4148 3242 3191 3288 3052 3326 3441 3311 3273 3270 3032 3141 3078 3277 3291 3104 2938 3361 3875 3443 2807 3217 2884 3320 3507 3226 3090 3027 3234 3324 2932 3728 3278 1116 2620.2300000000 82 1116 26 26 2619.1700000000 2620.8100000000 1.6400000000 569 1309 4.0000000000 1 1 2620.2300000000 100.0000000000 26 100 1785.5769230769 False False 449 2294 1102 800 2590 2675 2120 1676 1461 3432 2492 1764 1002 1789 813 461 3108 1891 417 2374 2335 1008 1248 2471 2963 1690 1117 2621.6100000000 82 1117 19 19 2621.3400000000 2622.4700000000 1.1300000000 569 1110 0.8181818181 31 44 2621.6300000000 334.6376968801 19 100 2360.1052631578 False False 113 727 2598 2704 2752 2878 556 2710 2503 2976 2904 2908 1969 2666 2655 2747 2957 2749 2770 1118 2720.1600000000 82 1118 44 32 2719.3000000000 2721.4800000000 2.1800000000 598 986 2.0000000000 1 1 2720.1600000000 100.0000000000 32 100 84.5625000000 False False 124 83 83 80 98 66 103 85 76 62 86 91 85 57 83 89 79 63 144 83 72 86 63 86 91 89 104 76 74 99 75 71 1119 2731.4000000000 82 1119 19 16 2730.7100000000 2732.2200000000 1.5100000000 600 10206 1.0000000000 1 1 2731.4000000000 100.0000000000 16 100 73.3750000000 False False 92 57 92 60 68 66 90 58 95 82 60 56 65 77 98 58 1120 2786.2500000000 82 1120 72 48 2785.1700000000 2787.5900000000 2.4200000000 615 8792 1.0000000000 1 1 2786.2500000000 100.0000000000 48 100 102.5000000000 False False 106 68 154 113 88 90 82 110 144 92 60 93 108 134 85 103 98 68 109 113 134 131 100 118 91 157 92 104 91 86 76 109 149 120 60 114 91 109 97 74 157 73 65 79 83 134 133 75 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- Alkane M000563 101 n- C28H58 InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 630-02-4 ChEBI:32943 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- A280001 101 C28H58 630-02-4 True False False 1 1121 2799.9100000000 82 1121 55 55 2799.6400000000 2800.1300000000 0.4900000000 617 4134 0.8214285714 10 28 2800.0000000000 612.7534774966 55 100 6217.7818181818 False False 7234 5727 7102 7000 5304 6627 5951 3905 7049 6961 6079 5611 3401 7341 4379 6767 7725 5240 7477 5350 5106 6656 6391 5776 7511 7045 7167 7229 8088 5500 5043 7410 7169 5806 5373 6604 7607 7012 6553 5732 6349 6739 6957 5817 4952 7119 4981 3954 5142 5552 5158 7258 7286 6788 4918 1122 2817.6000000000 82 1122 14 14 2817.3100000000 2817.8700000000 0.5600000000 620 11124 1.0000000000 1 1 2817.6000000000 100.0000000000 14 100 92.3571428571 False False 58 72 157 131 98 92 80 62 86 109 75 131 79 63 1123 2825.9600000000 82 1123 23 16 2825.1500000000 2826.9000000000 1.7500000000 625 14776 1.0000000000 1 1 2825.9600000000 100.0000000000 16 100 92.5625000000 False False 70 70 93 166 83 65 83 242 53 81 94 77 72 61 108 63 1124 3071.6200000000 82 1124 13 10 3071.0800000000 3072.1700000000 1.0900000000 670 13474 1.0000000000 1 1 3071.6200000000 100.0000000000 10 100 68.1000000000 False False 61 58 64 55 65 105 64 81 57 71 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- Alkane M000567 101 n- C32H66 InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3 544-85-4 ChEBI:36020 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- A320001 101 C32H66 544-85-4 True False False 1 1125 3200.0000000000 82 1125 55 55 3199.5700000000 3200.4200000000 0.8500000000 712 5153 0.7500000000 10 16 3200.0000000000 200.3817680121 55 100 1730.8909090909 False False 1877 888 2753 1701 1107 2562 1125 552 2625 2556 1265 1179 609 1968 759 1800 2135 1032 2428 1040 797 2485 2315 1183 3059 1875 1711 1846 2674 877 1126 2491 2255 966 1183 1945 1862 2179 3376 986 2021 2252 3285 1156 850 2577 836 708 1007 992 910 2936 2729 2786 1002 1126 3323.7000000000 82 1126 42 30 3322.5800000000 3324.6000000000 2.0200000000 754 2903 0.1025641025 27 39 3323.7000000000 145.5759431509 30 100 85.1000000000 False False 76 115 109 61 72 65 142 67 69 65 62 115 93 99 96 114 76 53 70 66 84 56 88 58 139 81 61 131 90 80 1127 3600.0000000000 82 1127 90 55 3598.3500000000 3601.0400000000 2.6900000000 805 8059 1.0000000000 1 1 3600.0000000000 100.0000000000 55 100 216.5272727272 False False 138 108 243 229 174 280 128 120 265 260 195 180 130 186 134 157 250 159 313 94 201 269 222 147 301 206 229 239 374 116 178 309 183 149 170 229 242 185 436 137 256 271 454 161 91 317 159 180 157 200 144 464 244 361 185 1128 959.7700000000 83 1128 59 52 959.1200000000 960.4500000000 1.3300000000 3 11934 1.0000000000 1 1 959.7700000000 100.0000000000 52 100 213.9807692307 False False 487 886 2015 140 95 91 69 115 92 73 137 146 112 104 143 125 65 110 1267 139 129 75 147 139 143 183 137 123 114 154 182 366 102 555 81 111 161 132 101 111 115 157 86 91 56 53 91 396 128 128 95 74 1129 965.4300000000 83 1129 11 10 964.9900000000 966.1100000000 1.1200000000 7 10596 1.0000000000 1 1 965.4300000000 100.0000000000 10 100 68.5000000000 False False 71 60 66 74 79 62 62 75 54 82 1130 968.7800000000 83 1130 13 11 968.0900000000 969.1900000000 1.1000000000 8 14280 1.0000000000 1 1 968.7800000000 100.0000000000 11 100 76.6363636363 False False 57 69 93 127 95 84 57 73 66 60 62 1131 975.0500000000 83 1131 87 50 973.8000000000 977.4400000000 3.6400000000 9 12959 1.0000000000 1 1 975.0500000000 100.0000000000 50 100 192.1600000000 False False 80 285 199 78 381 181 249 104 104 209 325 169 266 101 121 165 89 326 263 203 67 290 78 253 158 74 125 64 101 116 271 280 282 151 198 154 377 119 168 189 288 231 136 142 120 230 324 335 105 284 1132 988.2500000000 83 1132 45 37 987.6800000000 989.0600000000 1.3800000000 11 6149 1.0000000000 1 1 988.2500000000 100.0000000000 37 100 78.5405405405 False False 80 99 85 65 68 66 69 84 78 78 79 96 116 105 88 91 62 105 80 79 57 56 69 67 64 68 61 83 57 90 73 70 135 63 87 78 55 1133 995.6400000000 83 1133 62 46 994.8100000000 996.2600000000 1.4500000000 16 6125 1.0000000000 1 1 995.6400000000 100.0000000000 46 100 101.6956521739 False False 104 86 98 129 78 110 125 93 71 121 105 108 122 100 89 133 99 133 96 97 91 95 119 97 110 101 120 61 111 110 55 85 108 125 126 99 114 89 96 141 81 58 141 105 73 70 dbf497d1-4529-4457-841e-9d33cdf22b1c Decane, n- Alkane M000515 101 n- C10H22 InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3 124-18-5 ChEBI:41808 dbf497d1-4529-4457-841e-9d33cdf22b1c Decane, n- A100003 101 C10H22 124-18-5 True False False 1 1134 1000.0000000000 83 1134 55 55 999.8200000000 1000.1700000000 0.3500000000 17 6251 0.8571428571 6 7 1000.0000000000 100.5193538699 55 100 1532.0545454545 False False 1524 1276 1554 1498 1558 1707 1376 1599 1592 1888 1658 1480 1649 1640 1516 1558 1445 1527 1896 861 1565 1594 1645 1449 1688 1533 1531 1497 1644 1599 1482 1599 1577 1519 1580 1657 1586 1440 1506 1531 1600 1583 1680 1612 1366 1517 1659 1533 1048 1175 1321 1747 1556 1503 1339 1135 1005.8600000000 83 1135 12 7 1005.3200000000 1006.2400000000 0.9200000000 20 8763 1.0000000000 1 1 1005.8600000000 100.0000000000 7 100 100.4285714285 False False 77 227 119 72 55 68 85 1136 1008.1800000000 83 1136 32 32 1006.8100000000 1009.6500000000 2.8400000000 20 12627 1.0000000000 1 1 1008.1800000000 100.0000000000 32 100 197.2187500000 False False 263 304 211 184 295 189 217 136 319 153 152 243 170 218 206 106 184 81 316 271 170 124 70 143 268 144 212 177 207 129 202 247 1137 1014.5600000000 83 1137 67 50 1013.8700000000 1015.9500000000 2.0800000000 24 11237 1.0000000000 1 1 1014.5600000000 100.0000000000 50 100 111.1000000000 False False 83 178 79 112 203 146 153 87 88 63 124 104 124 97 57 110 189 141 79 183 140 85 168 68 103 105 144 75 76 151 105 148 79 109 77 182 94 87 160 121 77 63 68 87 59 97 154 72 71 130 1138 1018.9000000000 83 1138 75 47 1017.5700000000 1020.7500000000 3.1800000000 24 14883 1.0000000000 1 1 1018.9000000000 100.0000000000 47 100 154.6595744680 False False 69 131 187 53 108 167 191 125 127 162 183 166 169 66 122 206 163 165 106 224 175 142 223 176 151 144 232 178 188 161 89 188 132 207 139 148 185 189 216 118 143 87 73 156 172 230 137 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 1139 1031.5000000000 83 1139 55 55 1030.8900000000 1032.3900000000 1.5000000000 29 3799 0.8846153846 9 26 1031.5000000000 762.0141956961 55 100 2135.2545454545 False False 2393 3560 1222 2869 2664 1745 1251 512 2221 877 1140 3386 573 2947 530 2798 1249 2974 3403 1045 1088 2591 2486 2568 1388 3357 3096 3103 2691 2626 1732 2941 2709 2782 2814 2034 1411 1522 1503 2944 2937 3139 2211 2642 2874 649 2316 421 1034 1155 1507 2739 3106 2322 1642 1140 1038.5800000000 83 1140 9 9 1038.1200000000 1039.1300000000 1.0100000000 31 6943 1.0000000000 1 1 1038.5800000000 100.0000000000 9 100 73.0000000000 False False 60 76 82 105 59 84 65 54 72 1141 1051.1700000000 83 1141 19 15 1050.7000000000 1052.4200000000 1.7200000000 36 9600 1.0000000000 1 1 1051.1700000000 100.0000000000 15 100 73.0666666666 False False 65 65 69 85 65 74 82 75 97 80 78 67 63 66 65 1142 1076.2000000000 83 1142 49 39 1075.4000000000 1077.5100000000 2.1100000000 46 8150 1.0000000000 1 1 1076.2000000000 100.0000000000 39 100 100.7179487179 False False 144 66 97 63 78 89 59 123 157 106 115 85 75 96 102 134 98 145 94 81 144 110 90 131 116 97 142 51 69 140 117 103 56 67 76 119 106 117 70 1143 1084.8400000000 83 1143 67 50 1083.4200000000 1086.0100000000 2.5900000000 48 12017 1.0000000000 1 1 1084.8400000000 100.0000000000 50 100 140.3200000000 False False 133 71 301 140 100 288 215 70 118 102 160 89 73 248 125 222 83 82 180 197 105 88 155 108 68 102 116 74 195 97 89 91 96 278 276 282 108 106 131 108 109 88 242 110 158 119 107 133 67 213 1144 1087.9700000000 83 1144 23 18 1087.1700000000 1088.6800000000 1.5100000000 48 10669 1.0000000000 1 1 1087.9700000000 100.0000000000 18 100 84.8888888888 False False 97 93 95 81 77 83 83 107 86 59 67 69 84 57 152 85 60 93 1145 1089.3600000000 83 1145 13 12 1089.0200000000 1089.9700000000 0.9500000000 48 14446 1.0000000000 1 1 1089.3600000000 100.0000000000 12 100 86.8333333333 False False 66 99 67 60 123 67 112 72 101 94 80 101 1146 1104.1700000000 83 1146 32 26 1103.6600000000 1104.8600000000 1.2000000000 56 4487 1.3333333333 3 3 1104.1700000000 122.7104010452 26 100 102.2692307692 False False 67 85 176 63 103 93 77 178 261 196 62 112 65 53 56 59 96 68 102 62 114 75 140 111 95 90 1147 1117.4600000000 83 1147 43 31 1116.8100000000 1118.6800000000 1.8700000000 63 6277 1.0000000000 1 1 1117.4600000000 100.0000000000 31 100 84.1290322580 False False 104 136 66 74 79 92 60 78 87 68 112 80 68 67 64 92 72 153 105 62 85 64 80 76 98 100 95 85 81 67 58 1148 1131.3400000000 83 1148 47 39 1130.2400000000 1132.2000000000 1.9600000000 70 1887 3.0000000000 1 1 1131.3400000000 100.0000000000 39 100 146.3333333333 False False 223 60 250 175 116 85 489 129 106 195 116 130 229 111 92 236 77 55 86 64 219 58 101 91 148 298 76 139 79 116 211 123 132 190 239 68 82 88 225 1149 1140.6200000000 83 1149 25 21 1139.8300000000 1141.6000000000 1.7700000000 71 9013 1.0000000000 1 1 1140.6200000000 100.0000000000 21 100 74.0476190476 False False 66 60 67 70 82 54 87 60 55 79 108 106 76 71 74 75 75 70 79 68 73 1150 1146.2100000000 83 1150 62 55 1145.0900000000 1147.4600000000 2.3700000000 72 8926 1.0000000000 1 1 1146.2100000000 100.0000000000 55 100 185.2000000000 False False 222 110 169 232 157 200 155 226 186 125 194 156 145 246 180 245 196 165 254 162 154 187 177 164 140 235 255 240 175 190 218 220 184 139 178 194 232 154 186 174 201 200 188 195 151 140 254 207 135 167 162 116 203 156 190 1151 1157.5200000000 83 1151 50 41 1157.0500000000 1158.6800000000 1.6300000000 77 12750 1.0000000000 1 1 1157.5200000000 100.0000000000 41 100 84.5853658536 False False 67 58 72 100 83 63 88 94 55 122 63 99 79 93 77 96 175 75 94 74 77 67 82 98 66 66 65 64 66 153 69 99 104 111 79 61 83 99 106 71 55 1152 1162.3600000000 83 1152 59 47 1161.8300000000 1162.9800000000 1.1500000000 78 4720 3.0000000000 1 1 1162.3600000000 100.0000000000 47 100 96.0212765957 False False 90 94 64 109 65 85 95 161 132 63 102 81 86 180 79 101 61 73 55 52 156 74 86 62 92 80 70 107 77 89 68 135 104 107 82 62 168 76 98 193 128 75 85 68 82 155 106 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline 9605bd7c-d569-4828-ad7f-6ed100146953 Proline (1TMS) A117006 101 C8H17NO2Si True False False 1 1153 1178.6600000000 83 1153 40 40 1178.0400000000 1179.4500000000 1.4100000000 86 3774 0.8275862068 23 29 1178.6000000000 146.3258667291 40 100 1030.0000000000 False False 1788 1084 868 966 417 717 1527 283 907 483 491 287 1333 2092 2261 1573 2607 2088 252 1269 1044 1377 294 2002 345 1086 693 1362 202 551 1385 558 1517 1516 509 516 1545 783 233 389 1154 1189.6000000000 83 1154 20 14 1188.8100000000 1190.2200000000 1.4100000000 89 13927 1.0000000000 1 1 1189.6000000000 100.0000000000 14 100 78.7857142857 False False 130 81 89 68 62 62 86 119 65 77 63 86 52 63 1155 1195.1000000000 83 1155 59 42 1194.1400000000 1196.2500000000 2.1100000000 91 7238 1.0000000000 1 1 1195.1000000000 100.0000000000 42 100 106.3809523809 False False 104 113 158 107 86 112 134 84 122 74 147 103 132 78 65 71 289 93 96 82 61 86 60 73 80 63 110 133 82 134 134 82 87 120 79 68 127 125 141 170 88 115 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane Alkane M000424 101 n- C12H26 InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 112-40-3 ChEBI:28817 C08374 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane A120001 101 C12H26 112-40-3 True False False 1 1156 1200.0000000000 83 1156 55 55 1199.8300000000 1200.0600000000 0.2300000000 93 4641 0.9375000000 4 16 1200.0000000000 3637.5677257661 55 100 11724.6363636364 False False 12970 12647 11353 13300 12074 11671 9562 11100 12631 12519 11345 11062 10852 12401 11345 12704 10346 11430 13599 8925 13116 12540 12555 12183 12881 12283 13191 12237 12430 11787 10395 12183 13398 11193 11890 11806 12359 10298 11653 11282 12857 12297 12771 10928 11811 10681 11214 11700 8475 9021 11537 12054 12234 11692 10087 1157 1206.7400000000 83 1157 24 18 1205.9300000000 1207.4800000000 1.5500000000 95 6889 0.6666666666 3 3 1206.7900000000 100.0000000000 18 100 116.7222222222 False False 213 107 139 80 224 60 58 170 62 89 99 124 144 68 69 68 156 171 1158 1221.7800000000 83 1158 10 9 1221.4200000000 1222.1700000000 0.7500000000 103 8425 1.0000000000 1 1 1221.7800000000 100.0000000000 9 100 92.0000000000 False False 115 109 62 144 78 62 75 115 68 1159 1222.8000000000 83 1159 8 7 1222.6000000000 1223.0900000000 0.4900000000 103 12280 1.0000000000 1 1 1222.8000000000 100.0000000000 7 100 71.5714285714 False False 71 108 59 76 56 71 60 1160 1229.7100000000 83 1160 7 7 1229.6400000000 1230.0500000000 0.4100000000 105 14686 1.0000000000 1 1 1229.7100000000 100.0000000000 7 100 63.0000000000 False False 59 58 83 62 56 63 60 1161 1236.1700000000 83 1161 77 55 1235.2700000000 1236.9800000000 1.7100000000 108 13304 1.0000000000 1 1 1236.1700000000 100.0000000000 55 100 138.4363636363 False False 154 108 111 159 143 150 125 104 141 148 152 145 107 139 107 165 102 157 155 142 127 141 145 112 161 169 187 196 167 123 144 130 121 167 131 102 161 170 152 166 117 134 137 137 172 105 136 92 105 94 155 143 134 142 125 1162 1241.4000000000 83 1162 88 53 1240.2000000000 1242.5300000000 2.3300000000 110 6610 1.0000000000 1 1 1241.4000000000 100.0000000000 53 100 145.1509433962 False False 137 199 139 128 188 188 156 118 141 127 101 123 119 128 288 119 167 213 111 148 145 56 125 143 158 162 128 127 131 130 150 93 146 192 174 200 133 126 205 170 169 150 87 126 89 126 180 208 89 122 160 161 94 1163 1253.0500000000 83 1163 53 48 1252.4400000000 1253.9600000000 1.5200000000 114 4356 48.0000000000 1 1 1253.0500000000 100.0000000000 48 100 290.8541666666 False False 275 560 172 359 320 263 299 433 231 142 369 356 245 267 158 296 302 386 339 399 172 361 233 327 358 323 355 348 338 187 370 219 93 363 305 418 300 336 106 438 115 228 232 200 385 319 170 191 1164 1259.4500000000 83 1164 55 55 1259.1100000000 1259.8300000000 0.7200000000 118 3860 4.0000000000 1 1 1259.4500000000 100.0000000000 55 100 501.3090909090 False False 424 543 473 561 448 485 514 449 517 515 502 633 443 450 492 484 499 560 585 433 488 476 469 478 614 614 494 570 505 509 440 533 456 553 576 487 463 541 523 564 495 560 471 554 458 455 467 426 458 511 412 465 493 550 434 1165 1273.1400000000 83 1165 55 55 1272.7700000000 1273.6200000000 0.8500000000 121 5365 0.6363636363 4 11 1273.2200000000 647.8924567543 55 100 2064.3454545454 False False 2125 1816 2249 1939 1968 2256 1955 1640 2504 1988 1976 1685 1427 2365 1263 2316 2121 2063 2529 1823 1292 2319 2682 2179 2779 2245 2403 2058 2264 2188 2184 2353 2261 1646 1862 2354 2238 2300 2698 2049 2251 2285 2185 1755 1747 2153 1772 1793 1428 1971 1435 2375 2119 2298 1610 1166 1290.0800000000 83 1166 69 48 1289.3100000000 1290.6900000000 1.3800000000 128 3949 0.4000000000 2 5 1290.0000000000 133.0711387798 48 100 129.3333333333 False False 120 235 126 158 140 122 141 129 96 120 122 180 106 147 131 111 121 174 162 140 67 181 135 132 122 117 133 190 150 106 103 86 74 134 164 126 126 107 136 183 84 104 115 69 135 125 109 114 1167 1296.2600000000 83 1167 44 43 1295.5900000000 1296.9700000000 1.3800000000 130 1988 0.1034482758 15 58 1296.3200000000 7540.8475954697 43 100 1888.8139534883 False False 1123 1361 8895 554 599 2014 5108 945 542 54 1259 442 9974 189 8402 1705 2090 929 3395 1169 173 821 522 3623 192 1163 194 949 1737 2969 252 203 288 981 396 1448 820 5636 5163 1188 588 204 960 1168 1299.9600000000 83 1168 57 55 1299.5300000000 1300.6600000000 1.1300000000 132 15276 1.0000000000 1 1 1299.9600000000 100.0000000000 55 100 698.8181818181 False False 268 90 183 791 558 806 413 189 426 74 870 1993 166 754 332 843 357 1010 2018 235 378 155 197 305 201 2439 373 1370 534 454 317 1107 456 804 219 784 351 2203 1158 826 521 876 249 1889 581 114 1894 180 336 558 197 572 1035 1637 789 1169 1309.2300000000 83 1169 60 48 1308.3900000000 1309.8000000000 1.4100000000 136 1810 1.5000000000 1 2 1309.2200000000 100.0000000000 48 100 151.5000000000 False False 121 218 135 124 105 130 123 120 174 337 94 136 101 122 287 99 199 135 114 103 391 116 206 197 76 77 198 134 114 72 102 106 265 162 169 61 144 90 318 121 233 82 92 116 101 140 250 162 1170 1319.2200000000 83 1170 45 43 1318.7600000000 1319.5400000000 0.7800000000 140 3095 3.0000000000 1 1 1319.2200000000 100.0000000000 43 100 163.1162790697 False False 179 98 126 212 124 159 142 118 149 179 109 194 175 166 173 206 240 180 148 219 144 135 117 218 168 58 176 260 75 195 201 188 150 210 144 179 201 147 66 105 207 232 142 1171 1322.1700000000 83 1171 54 44 1321.5700000000 1322.8200000000 1.2500000000 142 5944 1.0000000000 1 1 1322.1700000000 100.0000000000 44 100 127.5227272727 False False 144 221 89 136 131 160 72 99 178 143 102 116 161 196 149 164 116 112 146 149 148 102 134 121 156 150 128 123 109 111 82 66 100 133 148 105 86 142 118 80 148 91 150 96 1172 1329.3000000000 83 1172 17 14 1328.6600000000 1329.7600000000 1.1000000000 145 10029 1.0000000000 1 1 1329.3000000000 100.0000000000 14 100 66.8571428571 False False 82 71 53 68 81 59 67 65 80 65 66 66 57 56 1173 1337.2400000000 83 1173 59 53 1336.8100000000 1337.7100000000 0.9000000000 147 8447 1.0000000000 1 1 1337.2400000000 100.0000000000 53 100 235.9245283018 False False 172 228 245 366 207 261 194 85 255 257 333 80 247 177 251 237 239 147 230 169 210 200 160 240 383 220 362 251 237 165 265 184 203 231 230 250 435 244 253 252 236 270 342 248 281 77 210 245 129 257 214 388 252 26b3632d-e93f-4655-90b0-3c17855294ba Fumaric acid Acid (Dicarboxylic) M000067 101 E- C4H4O4 InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ 110-17-8 ChEBI:18012 C00122 fumarate a6f751bb-bf57-4852-9368-825eff3c501b Fumaric acid (2TMS) A137001 101 C10H20O4Si2 17962-03-7 True False False 1 1174 1345.0800000000 83 1174 56 55 1344.7200000000 1345.4500000000 0.7300000000 153 3513 0.8750000000 2 8 1345.0700000000 1121.0230636751 55 100 2008.1090909090 False False 956 1541 740 2460 1830 2262 1962 131 2057 90 2096 4267 142 1964 282 2198 1944 2722 3583 2060 249 977 1738 1667 1718 5184 2204 3120 1703 2093 1825 2745 2152 2351 852 2266 977 4494 2752 2823 2219 2308 1356 4345 1997 148 3989 154 1504 1753 1165 1834 2572 3843 2082 1175 1350.2400000000 83 1175 55 48 1349.7300000000 1350.8300000000 1.1000000000 154 4221 14.0000000000 1 1 1350.2400000000 100.0000000000 48 100 319.4375000000 False False 146 252 515 144 183 484 704 212 223 105 532 273 1269 139 83 1242 158 239 286 528 101 222 191 346 222 451 172 212 123 210 503 277 386 162 152 227 179 401 87 208 84 930 834 204 223 196 80 233 1176 1354.8400000000 83 1176 42 32 1354.3600000000 1355.4900000000 1.1300000000 155 13388 1.0000000000 1 1 1354.8400000000 100.0000000000 32 100 99.3125000000 False False 147 259 234 66 55 71 65 68 77 57 293 93 77 84 58 69 62 113 71 79 90 62 87 74 87 69 96 181 95 69 101 69 1177 1365.0900000000 83 1177 58 53 1364.7600000000 1365.7500000000 0.9900000000 159 6742 1.0000000000 1 1 1365.0900000000 100.0000000000 53 100 2232.0566037735 False False 1615 3150 992 3418 2476 1657 1433 76 1722 3183 3326 2453 107 3067 1889 2875 3367 2082 69 1548 1392 1998 1249 3642 2219 3825 2413 2596 1677 3501 1922 3191 1552 2895 1601 1849 1875 3681 2417 3235 1381 4279 3057 582 3803 133 2747 1910 1552 1786 2803 2321 2710 1178 1370.6600000000 83 1178 17 17 1370.3800000000 1370.9800000000 0.6000000000 162 5166 1.0000000000 1 1 1370.6600000000 100.0000000000 17 100 78.7058823529 False False 71 92 74 112 96 54 57 65 62 83 82 88 69 71 72 78 112 1179 1373.8400000000 83 1179 70 48 1373.2800000000 1375.5400000000 2.2600000000 163 9325 1.0000000000 1 1 1373.8400000000 100.0000000000 48 100 147.8750000000 False False 94 141 154 108 173 160 136 218 271 157 108 195 173 140 110 194 157 256 128 162 173 87 106 163 94 102 230 194 112 94 97 106 187 101 99 89 132 142 302 182 101 206 133 144 109 83 150 145 1180 1381.5500000000 83 1180 15 13 1380.8800000000 1382.0400000000 1.1600000000 166 8038 1.0000000000 1 1 1381.5500000000 100.0000000000 13 100 70.0769230769 False False 78 79 62 91 73 55 60 64 74 61 72 58 84 1181 1390.1000000000 83 1181 57 41 1389.3100000000 1390.6000000000 1.2900000000 171 11768 1.0000000000 1 1 1390.1000000000 100.0000000000 41 100 88.0487804878 False False 68 146 75 104 67 68 113 96 81 87 85 91 121 65 65 85 70 95 111 111 68 68 75 87 117 92 72 85 77 108 105 65 102 104 72 93 87 70 70 109 80 1182 1394.8700000000 83 1182 47 35 1394.1700000000 1395.3900000000 1.2200000000 174 10559 1.0000000000 1 1 1394.8700000000 100.0000000000 35 100 70.9714285714 False False 51 67 56 79 60 57 55 75 72 71 67 72 88 61 91 56 115 76 57 87 63 87 54 91 72 80 70 60 71 60 67 83 87 63 63 1183 1405.8900000000 83 1183 58 38 1405.3100000000 1406.3200000000 1.0100000000 180 4949 2.0000000000 1 1 1405.8900000000 100.0000000000 38 100 101.3947368421 False False 123 53 85 86 110 86 69 80 117 112 113 170 94 122 132 98 79 180 76 95 103 122 61 173 103 93 75 76 87 78 93 157 82 119 92 78 107 74 1184 1418.3400000000 83 1184 53 51 1417.8800000000 1418.8100000000 0.9300000000 187 1821 2.0000000000 1 1 1418.3400000000 100.0000000000 51 100 200.6078431372 False False 203 255 218 163 227 213 274 245 177 182 214 213 217 255 164 229 144 237 276 218 201 229 235 73 146 128 201 219 226 140 222 138 240 144 225 202 177 121 193 169 244 200 184 120 247 227 255 222 204 157 218 1185 1422.9000000000 83 1185 77 45 1420.9000000000 1423.6600000000 2.7600000000 189 7251 1.0000000000 1 1 1422.9000000000 100.0000000000 45 100 151.2000000000 False False 155 192 119 129 128 85 83 331 113 77 127 63 128 330 146 58 134 144 166 181 424 110 161 139 94 143 66 137 138 159 92 93 141 58 145 184 306 156 139 159 155 96 160 368 92 1186 1428.5200000000 83 1186 64 55 1428.1900000000 1428.9700000000 0.7800000000 192 5863 1.0000000000 1 1 1428.5200000000 100.0000000000 55 100 156.8545454545 False False 168 160 168 163 159 191 157 146 203 102 210 125 150 162 114 130 197 155 135 158 165 154 144 159 174 175 140 138 186 119 158 125 145 145 177 135 142 220 166 123 148 138 160 177 161 185 174 114 146 178 162 158 179 152 152 1187 1442.2700000000 83 1187 55 41 1441.3000000000 1442.7700000000 1.4700000000 196 9844 1.0000000000 1 1 1442.2700000000 100.0000000000 41 100 77.6829268292 False False 94 68 67 63 65 66 97 56 79 108 86 68 113 89 93 53 74 86 94 92 94 52 89 87 61 58 90 76 72 85 76 73 87 69 62 77 82 63 73 73 75 1188 1447.2800000000 83 1188 53 48 1446.9400000000 1447.6900000000 0.7500000000 198 6834 4.0000000000 1 1 1447.2800000000 100.0000000000 48 100 219.3541666666 False False 143 261 156 234 211 271 212 190 207 289 204 199 183 229 325 250 169 186 189 276 322 228 269 230 184 208 231 230 195 175 236 105 322 231 211 222 207 167 262 221 200 193 213 108 262 246 270 197 1189 1452.0200000000 83 1189 60 55 1451.7000000000 1452.4000000000 0.7000000000 201 5797 3.0000000000 1 1 1452.0200000000 100.0000000000 55 100 179.3818181818 False False 208 198 184 187 184 193 205 164 172 165 166 176 173 182 187 196 209 178 109 224 172 188 163 195 184 135 156 193 207 165 177 200 173 210 176 178 223 198 183 161 193 197 194 126 186 175 145 162 188 171 210 188 183 120 131 1190 1455.4500000000 83 1190 57 55 1455.1800000000 1455.8700000000 0.6900000000 202 4793 5.7500000000 3 4 1455.4700000000 154.6419473031 55 100 512.6727272727 False False 520 657 581 507 574 620 669 460 531 357 576 220 452 559 571 522 639 420 145 661 634 581 530 582 644 257 592 499 584 520 567 466 564 356 574 577 638 648 470 377 543 466 641 150 503 517 282 580 623 647 575 538 527 199 505 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 1191 1462.9800000000 83 1191 48 48 1462.5900000000 1463.3500000000 0.7600000000 206 1008 0.8933333333 49 75 1462.9400000000 711.4059695292 48 100 1977.6666666666 False False 1181 2459 2323 1756 2270 1989 2204 2365 1497 2663 2489 1789 1984 1787 1828 3605 1801 2080 2542 3245 2100 4043 1884 1610 1556 2820 1945 1444 1568 1458 1687 967 1578 1511 1481 1904 1765 1757 1562 3093 1244 1857 2288 1149 2392 1409 1422 1577 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 1192 1475.7900000000 83 1192 49 49 1475.2900000000 1476.4800000000 1.1900000000 211 619 0.8965517241 59 87 1475.7400000000 385.6662953227 49 100 1656.7959183673 False False 563 1162 909 1271 1445 1401 820 817 1611 5022 1169 82 1005 1062 2190 5487 1348 697 1086 732 1076 5290 1025 2217 1490 969 936 2100 921 1318 441 1333 360 4702 2074 1618 867 1389 682 4813 984 3199 1109 1301 725 1087 1774 4352 1152 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- Alkane M000535 101 n- C15H32 InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3 629-62-9 ChEBI:28897 C08388 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- A150001 101 C15H32 629-62-9 True False False 1 1193 1500.0000000000 83 1193 55 55 1499.8900000000 1500.0700000000 0.1800000000 221 4644 0.9545454545 4 22 1500.0000000000 4125.9842041906 55 100 17437.6363636364 False False 17707 18276 18934 19243 17247 17809 17302 13699 17405 13721 16774 19513 12989 18440 15043 18848 18951 18247 19161 19545 16208 17874 16998 17197 17591 20343 19214 18652 18375 15643 16074 18706 18618 17605 16227 17536 18305 19146 17735 16991 17958 18065 18005 18693 18006 13289 15641 14104 17785 18048 16527 17882 17972 17882 15321 1194 1507.7900000000 83 1194 47 40 1506.8200000000 1508.4100000000 1.5900000000 226 3624 3.0000000000 1 1 1507.7900000000 100.0000000000 40 100 147.1500000000 False False 143 137 102 143 171 75 76 142 171 98 98 212 109 178 239 72 72 134 198 57 97 88 148 146 568 147 84 120 161 72 182 93 200 287 219 56 82 228 192 89 1195 1522.0800000000 83 1195 72 48 1521.0800000000 1523.4700000000 2.3900000000 232 7793 1.0000000000 1 1 1522.0800000000 100.0000000000 48 100 214.9583333333 False False 83 138 168 306 133 196 152 100 137 235 265 149 113 169 200 290 563 185 63 72 82 350 336 92 236 104 266 223 293 135 466 359 304 138 240 139 317 162 200 378 83 298 208 143 158 309 405 177 1196 1527.4100000000 83 1196 56 53 1525.8800000000 1528.0100000000 2.1300000000 234 4181 7.5000000000 1 2 1527.4400000000 443.1191530636 53 100 2768.7169811320 False False 1804 3071 1191 4214 3527 2600 1681 106 2357 97 3626 5160 84 2590 2881 1013 4484 6494 1408 142 1746 2260 2778 1716 4842 3381 4210 3296 3114 1539 4213 2446 4474 1727 3068 1284 1887 4480 5058 2342 4208 2069 5881 3834 119 2877 1425 1456 1775 2812 3448 5998 2449 1197 1537.2000000000 83 1197 63 44 1536.4000000000 1537.8200000000 1.4200000000 240 10357 1.0000000000 1 1 1537.2000000000 100.0000000000 44 100 104.8636363636 False False 190 415 104 55 77 55 79 105 87 119 80 79 93 84 126 114 125 83 83 126 95 111 94 77 91 121 91 70 86 126 100 83 69 138 104 79 67 84 74 94 219 91 111 60 eb7383e2-8025-4347-a7fa-758a2bed3e16 Threonic acid Acid (Hydroxy) M000078 101 L- C4H8O5 InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1 7306-96-9 ChEBI:15908 C01620 threonate 37ec4174-f358-4860-9d99-98104be33a70 Threonic acid (4TMS) A156001 101 C16H40O5Si4 38191-88-7 True False False 1 1198 1543.2000000000 83 1198 48 48 1542.9400000000 1543.4800000000 0.5400000000 244 4987 0.9743589743 12 39 1543.1900000000 543.6194314258 48 100 1674.0208333333 False False 1671 2690 1672 1406 1646 1530 1476 1956 1522 2177 1492 1705 1176 1720 2220 1681 2597 1731 1421 1434 2797 1636 1656 1838 1098 1260 2217 1630 1297 1217 1036 1257 2193 1442 1331 1225 1327 1277 3873 1894 1500 1388 1383 1697 1332 1308 2046 1275 19b5ec6a-0881-47a0-8f72-d76dd8efd861 D155405 A155014 101 True False False 1 1199 1552.6800000000 83 1199 54 49 1552.2500000000 1553.0800000000 0.8300000000 248 3964 0.6363636363 14 22 1552.6700000000 185.5617530742 49 100 437.8571428571 False False 569 1025 610 442 495 353 501 497 322 298 533 79 396 463 368 228 377 857 532 586 585 376 536 367 583 344 523 367 535 314 545 388 525 331 216 355 453 244 445 291 578 184 509 520 447 441 337 225 360 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 1200 1570.5000000000 83 1200 48 48 1570.1900000000 1570.7800000000 0.5900000000 256 57 0.8070175438 32 57 1570.4800000000 493.7328760357 48 100 1213.5833333333 False False 545 1277 791 768 830 1057 1374 1453 892 1004 1019 1167 1572 1102 1259 2454 826 2658 2063 1446 1247 2126 1040 1016 1398 1460 1092 2601 1267 956 1053 828 1069 916 1147 1284 1002 1208 998 1506 738 1158 1242 537 991 1047 958 810 1201 1583.5200000000 83 1201 36 35 1582.8900000000 1583.9700000000 1.0800000000 262 2570 5.5000000000 1 2 1583.5000000000 505.5707460959 35 100 506.4857142857 False False 583 1270 106 433 830 59 798 70 200 159 339 657 914 1295 839 693 125 822 1023 108 176 630 257 872 106 204 285 520 283 963 578 72 872 447 139 1202 1594.3600000000 83 1202 55 50 1593.9700000000 1594.7800000000 0.8100000000 269 10079 1.0000000000 1 1 1594.3600000000 100.0000000000 50 100 211.8600000000 False False 139 219 71 280 220 189 196 131 228 434 184 101 174 157 278 307 289 157 105 147 239 163 365 235 329 170 169 135 293 199 285 122 124 148 278 232 277 187 231 91 282 305 209 251 239 228 142 215 250 194 1203 1599.5900000000 83 1203 69 43 1598.6800000000 1600.5700000000 1.8900000000 272 8734 1.0000000000 1 1 1599.5900000000 100.0000000000 43 100 107.1162790697 False False 138 164 86 85 106 96 82 139 88 155 84 141 76 110 105 96 85 107 133 108 113 111 105 85 151 82 90 72 208 122 65 141 64 133 94 71 103 92 111 91 90 123 105 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 1204 1612.3400000000 83 1204 48 48 1611.9800000000 1612.6300000000 0.6500000000 276 342 0.8461538461 34 52 1612.2600000000 320.3295772891 48 100 838.8958333333 False False 182 546 975 698 418 1055 1274 755 685 700 1080 845 1816 641 574 1968 495 459 424 1018 1221 508 972 897 555 869 1083 532 405 273 1088 330 2545 1062 522 835 756 745 439 491 954 1625 1447 242 703 1359 558 643 1205 1616.7500000000 83 1205 41 39 1616.4300000000 1617.1700000000 0.7400000000 277 11011 1.0000000000 1 1 1616.7500000000 100.0000000000 39 100 148.2564102564 False False 238 266 141 94 110 143 155 149 76 54 189 170 132 147 245 203 149 189 71 213 96 110 99 152 93 216 79 177 320 63 160 93 130 184 159 133 167 128 89 1206 1631.7500000000 83 1206 58 47 1631.1500000000 1633.8400000000 2.6900000000 284 14804 1.0000000000 1 1 1631.7500000000 100.0000000000 47 100 189.8085106382 False False 61 137 109 131 196 66 227 451 64 216 342 300 108 208 96 83 250 233 304 81 220 85 175 153 185 51 285 197 79 298 234 67 167 91 63 281 83 89 286 273 414 403 237 238 248 74 282 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 1207 1644.8600000000 83 1207 48 48 1644.5500000000 1645.2000000000 0.6500000000 289 827 0.7111111111 29 45 1644.8600000000 197.0609863347 48 100 667.4583333333 False False 896 1122 726 469 875 716 985 554 396 285 716 720 821 304 184 900 1054 1077 967 1301 305 714 386 722 593 1029 426 736 449 976 792 729 280 184 385 840 496 1043 241 941 95 759 789 772 1232 481 174 401 1208 1652.9200000000 83 1208 49 48 1652.6500000000 1653.2900000000 0.6400000000 292 3250 1.0000000000 4 5 1653.0100000000 168.2709244707 48 100 233.3541666666 False False 198 389 258 239 277 241 263 284 178 213 216 266 246 171 237 330 223 281 252 172 194 311 263 266 242 193 247 293 224 218 233 176 211 176 234 256 171 244 206 301 150 246 298 98 229 222 169 196 1209 1665.0800000000 83 1209 52 47 1664.3500000000 1665.5300000000 1.1800000000 296 2422 5.7500000000 3 8 1665.0200000000 126.2676269542 47 100 332.9361702127 False False 73 128 738 362 265 457 269 275 264 341 344 282 466 293 438 532 164 165 174 321 491 223 597 577 270 266 502 145 122 73 548 119 630 478 284 332 371 279 282 249 288 480 358 268 512 380 173 1210 1673.7900000000 83 1210 61 45 1672.9900000000 1674.4200000000 1.4300000000 301 7983 1.0000000000 1 1 1673.7900000000 100.0000000000 45 100 103.8666666666 False False 119 225 129 70 77 75 91 68 114 115 110 92 76 113 111 138 80 85 140 133 138 94 126 116 83 80 79 115 87 131 105 107 112 116 96 101 111 95 65 60 113 107 99 102 75 bd653469-55dc-4409-8ae5-a49fd4373018 NA170001 (classified unknown) A170001 101 True False False 1 1211 1681.3400000000 83 1211 49 48 1680.9600000000 1681.7800000000 0.8200000000 304 1755 0.8800000000 23 25 1681.3400000000 120.5097121811 48 100 271.4791666666 False False 230 563 236 264 231 233 298 261 189 377 199 232 257 251 399 353 224 311 289 134 379 263 262 266 243 244 228 273 268 261 277 234 380 225 298 226 262 236 361 301 264 292 223 235 233 231 290 245 1212 1686.2700000000 83 1212 9 7 1685.9200000000 1686.4900000000 0.5700000000 307 10530 1.0000000000 1 1 1686.2700000000 100.0000000000 7 100 93.1428571428 False False 75 85 107 88 72 125 100 1213 1689.2000000000 83 1213 8 8 1688.8100000000 1689.5200000000 0.7100000000 309 10973 1.0000000000 1 2 1689.1500000000 100.0000000000 8 100 111.3750000000 False False 127 184 93 126 67 128 64 102 1214 1702.3800000000 83 1214 26 21 1701.9300000000 1702.9200000000 0.9900000000 316 3582 0.4000000000 2 5 1702.4000000000 146.5227230486 21 100 129.1428571428 False False 173 160 111 81 102 110 106 137 117 184 109 200 59 159 60 64 68 176 164 130 242 1215 1707.8100000000 83 1215 53 53 1707.5100000000 1708.0600000000 0.5500000000 319 3475 25.5000000000 2 2 1707.8000000000 100.0000000000 53 100 1560.3584905660 False False 1512 1776 1500 1758 1507 1673 1393 897 1802 1159 1403 1817 696 1910 1792 1612 1509 1651 1795 1231 1714 1625 1670 833 1785 1822 1705 1931 1492 1375 1803 1627 1629 1704 1637 1718 1736 1528 1685 1748 1734 1284 1581 1769 954 1206 1534 1691 1483 1606 1855 1492 1350 1216 1713.5600000000 83 1216 60 55 1713.0600000000 1713.9500000000 0.8900000000 321 5996 1.0000000000 1 1 1713.5600000000 100.0000000000 55 100 239.7090909090 False False 271 220 266 233 239 270 217 147 286 314 244 225 175 273 237 276 248 189 282 175 222 283 265 224 268 269 268 256 311 194 208 267 272 214 240 256 289 269 224 176 299 280 273 169 223 277 166 199 202 198 224 264 251 220 177 c58e0717-cc79-44c4-84ae-5874893a1364 NA A174005 101 True False False 1 1217 1720.4300000000 83 1217 53 47 1719.7800000000 1720.9900000000 1.2100000000 324 3107 0.6666666666 24 30 1720.4500000000 145.6020616545 47 100 248.7872340425 False False 301 177 330 193 311 256 290 401 247 334 328 211 193 123 149 306 276 274 631 108 166 190 520 348 217 268 472 168 308 301 198 146 267 162 228 224 293 128 248 127 172 212 54 304 224 124 185 f210498d-01e8-4be7-9d7f-f216095079e8 NA174001 A174001 101 True False False 1 1218 1725.3200000000 83 1218 48 48 1724.9700000000 1725.6700000000 0.7000000000 327 1320 0.7777777777 11 18 1725.2900000000 161.7740794438 48 100 375.2708333333 False False 455 933 570 306 357 300 399 415 207 258 409 328 370 263 275 570 590 655 442 226 295 648 307 460 333 472 302 610 296 430 293 440 253 235 326 394 286 348 235 466 153 327 363 395 321 268 207 222 1219 1737.0400000000 83 1219 50 48 1736.6900000000 1737.6100000000 0.9200000000 331 2615 15.0000000000 1 1 1737.0400000000 100.0000000000 48 100 355.5625000000 False False 351 877 485 316 295 344 343 376 236 365 379 312 333 292 395 401 458 432 348 173 381 449 414 388 353 333 361 392 290 376 322 406 346 272 324 363 332 257 345 381 256 356 364 352 284 335 274 250 741d97d6-e08f-45a8-a2a4-35e151fe3efa NA A175008 101 True False False 1 1220 1745.4500000000 83 1220 49 48 1745.1500000000 1745.7000000000 0.5500000000 333 2226 0.5555555555 13 18 1745.4700000000 166.2757786797 48 100 537.5208333333 False False 734 301 695 438 578 526 585 792 617 243 625 646 411 430 401 382 639 523 480 1357 326 415 401 998 711 446 551 892 356 591 683 586 349 784 483 476 468 657 394 467 371 356 504 154 575 550 451 403 1221 1752.7800000000 83 1221 30 28 1752.2500000000 1753.2800000000 1.0300000000 335 7229 1.0000000000 1 2 1752.8400000000 108.1593202633 28 100 90.3928571428 False False 152 256 93 62 70 68 60 69 68 66 65 173 78 123 59 71 67 58 66 78 64 113 144 70 71 81 53 133 1222 1756.4600000000 83 1222 38 37 1756.0100000000 1756.8900000000 0.8800000000 337 13630 1.0000000000 1 1 1756.4600000000 100.0000000000 37 100 131.2972972972 False False 189 218 136 99 121 105 180 141 172 166 133 129 201 193 150 125 132 109 134 76 214 86 132 112 185 76 102 127 100 113 142 105 102 108 100 69 76 1223 1759.7000000000 83 1223 11 11 1759.4000000000 1759.9900000000 0.5900000000 338 7205 1.0000000000 1 1 1759.7000000000 100.0000000000 11 100 82.4545454545 False False 65 66 81 69 71 77 87 91 178 55 67 1224 1765.5300000000 83 1224 50 48 1764.8500000000 1765.9400000000 1.0900000000 339 5276 1.0000000000 1 1 1765.5300000000 100.0000000000 48 100 583.7708333333 False False 156 313 334 689 485 749 444 389 638 647 559 576 595 615 1473 476 291 279 335 428 927 268 970 819 461 376 919 308 472 198 1015 197 996 915 717 503 851 482 881 388 743 598 425 136 524 1031 968 462 1225 1775.3300000000 83 1225 11 9 1774.7400000000 1775.7100000000 0.9700000000 340 9738 1.0000000000 1 1 1775.3300000000 100.0000000000 9 100 79.7777777777 False False 99 70 82 101 97 66 75 74 54 1226 1789.4100000000 83 1226 51 47 1788.8600000000 1790.1900000000 1.3300000000 345 2703 1.5000000000 1 2 1789.4100000000 100.0000000000 47 100 210.3829787234 False False 108 65 198 171 311 213 224 72 177 300 168 252 221 248 343 226 68 197 199 142 302 204 283 147 179 167 246 219 269 232 69 351 246 253 191 235 181 316 215 251 179 164 87 242 275 309 173 1227 1793.0200000000 83 1227 42 34 1792.6300000000 1793.9100000000 1.2800000000 346 10869 1.0000000000 1 1 1793.0200000000 100.0000000000 34 100 117.2647058823 False False 128 227 57 117 142 106 63 94 205 110 170 66 74 95 65 123 99 132 129 92 75 109 190 66 126 91 188 120 91 137 206 100 93 101 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- Alkane M000539 101 n- C18H38 InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 593-45-3 ChEBI:32926 C19641 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- A180008 101 C18H38 593-45-3 True False False 1 1228 1800.0000000000 83 1228 55 55 1799.9400000000 1800.0800000000 0.1400000000 347 5030 1.0000000000 4 23 1800.0000000000 2216.1871331369 55 100 29888.1454545455 False False 32366 31875 30032 33403 26737 29584 30047 21991 32139 26876 27642 29188 21267 32430 27819 33266 31900 29493 31989 31584 30128 32100 29487 29486 31395 32766 33715 32338 31724 26450 25918 33164 33227 30648 29372 30154 34211 31397 30822 29349 31943 32209 30967 28616 30359 25812 24881 23662 29954 30219 30990 29511 31459 29731 24056 1229 1803.1600000000 83 1229 9 8 1802.5600000000 1803.7000000000 1.1400000000 347 13236 1.0000000000 1 1 1803.1600000000 100.0000000000 8 100 138.6250000000 False False 70 91 65 346 288 62 92 95 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 1230 1811.5800000000 83 1230 48 48 1811.3000000000 1812.5000000000 1.2000000000 348 162 0.9237288135 41 118 1811.6000000000 1435.8099542781 48 100 11286.6875000000 False False 10642 11021 11307 10079 10636 10034 10775 11277 11648 14220 11036 10156 10879 9928 16977 11097 11281 11010 11095 11318 14525 11323 11827 11176 10286 10217 10174 10918 9963 10584 10176 10961 14213 10138 10590 10938 10434 11406 13990 11372 12192 10169 10883 11164 11030 11674 12943 10079 1231 1815.5000000000 83 1231 45 42 1813.7900000000 1816.2600000000 2.4700000000 348 299 10.0000000000 2 3 1815.5000000000 626.1434035286 42 100 6921.7857142857 False False 9438 1507 10401 7372 8548 6914 9555 112 10984 215 9741 7325 10383 2159 163 10276 10685 956 10853 6821 9563 8367 9678 2862 10665 1576 9582 7166 10144 2663 3264 9885 2982 10068 10430 143 8906 9557 9863 9283 6501 3159 1232 1826.5300000000 83 1232 18 15 1826.0100000000 1827.5100000000 1.5000000000 352 8971 1.0000000000 1 1 1826.5300000000 100.0000000000 15 100 87.0666666666 False False 76 127 105 90 84 120 107 55 78 56 74 100 62 105 67 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 1233 1839.7400000000 83 1233 48 48 1839.3700000000 1840.3100000000 0.9400000000 358 1898 0.7540983606 17 61 1839.8300000000 824.7654826886 48 100 2788.7916666666 False False 2262 4189 2660 2231 3198 3420 2767 2556 1488 2230 4050 2971 3448 3162 2427 3324 2996 2756 2687 2420 2299 3573 3267 4438 2433 2718 2942 3419 2611 2882 2960 1805 2067 2222 2624 3176 3572 2196 1730 3398 1795 2717 3999 704 3337 3544 1858 2334 1234 1848.5200000000 83 1234 59 48 1847.8600000000 1849.1300000000 1.2700000000 362 2213 28.0000000000 1 1 1848.5200000000 100.0000000000 48 100 282.1666666666 False False 392 948 466 152 145 190 114 247 112 364 156 95 303 280 261 271 1787 379 133 136 459 145 210 244 179 163 236 361 81 434 134 375 473 95 173 215 183 152 382 174 236 233 140 303 159 236 255 183 1235 1854.6400000000 83 1235 49 48 1854.2400000000 1855.1500000000 0.9100000000 365 2285 1.3000000000 8 10 1854.6600000000 422.6442104533 48 100 389.9375000000 False False 385 829 341 471 402 433 483 471 254 199 582 407 467 329 255 546 225 566 497 208 226 568 411 475 435 427 378 469 393 370 456 386 188 424 343 460 342 425 126 452 121 443 536 369 366 377 192 209 1236 1858.0000000000 83 1236 15 14 1857.5500000000 1858.5000000000 0.9500000000 365 15307 1.0000000000 1 1 1858.0000000000 100.0000000000 14 100 159.6428571428 False False 103 65 218 826 52 280 53 98 71 66 89 161 63 90 1237 1866.2900000000 83 1237 62 46 1865.6600000000 1867.1900000000 1.5300000000 370 3844 2.0000000000 1 1 1866.2900000000 100.0000000000 46 100 215.1956521739 False False 148 247 208 128 206 332 201 247 64 219 299 202 198 230 308 174 198 244 230 217 236 270 233 473 138 219 232 250 129 176 171 204 237 156 254 265 207 112 187 101 124 219 379 330 189 108 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 1238 1874.7300000000 83 1238 48 48 1874.4300000000 1875.1700000000 0.7400000000 372 733 0.8484848484 13 33 1874.6900000000 676.4867584060 48 100 1916.2916666666 False False 2769 5685 2508 1121 998 1218 1015 1477 636 1798 1203 903 1689 1495 1762 1514 9620 5516 1243 1161 2365 1337 1250 2239 1025 1197 1597 4879 828 2346 1088 2395 2630 1038 1271 1431 1166 1009 1922 1478 1322 1648 925 2475 1176 1565 1785 1264 1239 1883.3300000000 83 1239 63 53 1882.6400000000 1884.0100000000 1.3700000000 373 5372 1.0000000000 1 1 1883.3300000000 100.0000000000 53 100 165.0943396226 False False 193 211 116 121 201 144 169 124 130 224 124 154 121 204 167 221 216 112 169 245 134 147 159 239 107 222 191 175 195 165 178 183 200 217 174 182 65 97 193 172 205 139 91 177 199 120 198 212 96 157 166 93 136 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane Alkane M000543 101 n- C19H40 InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 ChEBI:32927 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane A190001 101 C19H40 True False False 1 1240 1900.0000000000 83 1240 55 55 1899.8700000000 1900.1500000000 0.2800000000 382 5279 1.0000000000 4 34 1900.0000000000 2385.3844529183 55 100 33425.7090909091 False False 36419 37087 34083 36979 30578 34445 31865 22522 36567 30110 30636 33868 21997 36031 30541 36607 35767 33766 34930 34138 33237 36541 35999 33869 34467 38096 36446 36809 34150 27995 28018 36602 36776 35351 32875 35026 37399 34800 34167 32911 36352 35034 35861 32809 34702 28961 27760 24685 33405 33437 34948 33833 35186 33478 27493 1241 1913.3400000000 83 1241 62 43 1912.4000000000 1914.8600000000 2.4600000000 386 2278 2.0000000000 1 1 1913.3400000000 100.0000000000 43 100 197.4651162790 False False 144 129 59 1018 121 213 141 159 503 179 272 168 189 213 117 162 130 147 180 89 195 673 140 270 78 422 75 157 134 97 131 122 103 92 179 87 96 176 201 228 306 108 88 1242 1916.1900000000 83 1242 15 13 1915.3800000000 1916.7200000000 1.3400000000 387 2776 8.0000000000 1 1 1916.1900000000 100.0000000000 13 100 653.1538461538 False False 993 2620 493 230 746 280 215 86 965 931 142 98 692 79a3773a-2d31-4e93-810d-9f040895a4ab NA A194006 101 True False False 1 1243 1929.7700000000 83 1243 48 48 1929.3500000000 1930.1900000000 0.8400000000 391 3215 0.8571428571 9 21 1929.7900000000 413.9527668331 48 100 1388.1250000000 False False 969 1921 950 1278 1573 1274 1334 982 1242 1999 1573 1144 1564 1619 1463 1609 1144 1123 1361 2108 1631 1532 1654 1648 1293 1139 1473 1257 1505 1437 1259 777 1399 1027 1653 1287 1519 1009 1387 1522 1300 1568 1758 445 1332 1960 1167 1462 1244 1939.8700000000 83 1244 48 48 1939.2500000000 1940.4400000000 1.1900000000 397 1441 104.0000000000 1 1 1939.8700000000 100.0000000000 48 100 7245.3333333333 False False 8669 11992 7412 5761 7145 6766 9272 10309 4104 2931 8405 7012 9561 5485 2611 11969 7061 11394 11175 12830 2808 11609 4437 8629 8396 11337 4962 11889 6040 7555 5640 8086 2415 5257 6342 9440 5406 10095 2171 10566 1783 6731 7478 7083 7856 4757 1862 5282 1245 1945.9900000000 83 1245 49 45 1945.3800000000 1946.6000000000 1.2200000000 399 421 12.0000000000 1 1 1945.9900000000 100.0000000000 45 100 840.5555555555 False False 3358 7526 1822 285 239 307 636 726 276 205 590 515 474 155 130 2810 368 233 254 833 176 1179 254 472 189 809 315 2517 350 2759 220 205 223 626 271 632 195 170 536 322 2627 428 210 204 194 810f139f-c57e-4df1-916a-a320ad0daf4d Hexadecan-1-ol Alcohol (Mono, Primary) M000743 101 no C16H34O InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3 36653-82-4 ChEBI:16125 C00823 8b2227d6-15c0-475d-bd9f-e53b771e34bd Hexadecan-1-ol, n- (1TMS) A193005 101 C19H42OSi True False False 1 1246 1954.7500000000 83 1246 55 55 1954.4000000000 1955.0300000000 0.6300000000 400 4976 0.6666666666 1 6 1954.6800000000 377.5480586638 55 100 1003.3636363636 False False 1004 1068 1240 877 1106 1052 1043 457 1273 846 738 750 389 969 437 997 1011 1091 1122 1017 626 1263 971 1004 937 1048 994 2677 1107 1008 1184 977 917 1135 1128 1096 1190 951 712 928 1122 1181 1070 960 1224 824 1001 455 1266 903 574 1385 1020 851 1009 1247 1962.0100000000 83 1247 62 45 1961.1700000000 1962.9300000000 1.7600000000 403 4833 3.0000000000 1 1 1962.0100000000 100.0000000000 45 100 164.6222222222 False False 294 512 518 77 103 145 176 302 79 106 196 127 154 92 125 388 149 124 91 122 274 188 114 151 98 297 127 146 128 164 130 112 152 138 171 124 145 78 90 127 170 133 110 91 70 ef258448-bb27-433e-84f8-8891061b9358 Galactonic acid Acid (Hexonic) M000596 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1 576-36-3 ChEBI:16534 C00880 galactonate fd9fb30f-5f8d-486c-815c-90749331bb20 Galactonic acid (6TMS) A199002 101 C24H60O7Si6 True False False 1 1248 1977.1400000000 83 1248 48 48 1976.7800000000 1977.6100000000 0.8300000000 407 128 0.8800000000 33 50 1977.1600000000 314.6679554429 48 100 682.5625000000 False False 510 1013 656 679 639 703 611 672 550 793 825 570 769 666 809 851 565 759 675 375 891 793 806 851 610 667 814 870 658 514 630 419 723 641 735 712 664 575 733 862 472 705 749 563 607 724 605 480 1249 1986.6400000000 83 1249 59 45 1985.6600000000 1987.5800000000 1.9200000000 411 706 2.0000000000 1 1 1986.6400000000 100.0000000000 45 100 152.0888888888 False False 190 298 170 130 139 131 190 206 75 161 59 65 220 106 53 223 165 279 223 349 64 280 64 229 166 193 130 226 80 150 96 194 66 89 111 194 85 140 176 127 99 153 118 101 81 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 1250 1997.4400000000 83 1250 47 47 1997.0200000000 1997.8100000000 0.7900000000 413 453 0.8606557377 38 122 1997.3900000000 699.3582346421 47 100 2994.8510638297 False False 4933 6768 2016 2393 2849 3371 3689 1108 2557 4232 2945 2883 2141 2530 3581 6292 3533 2868 687 2918 4986 2533 4294 2024 2953 2344 4091 3057 3363 2512 3041 2928 1770 2333 2768 2442 2306 2601 3500 1344 2492 3541 4654 2772 2245 2008 1562 1251 2026.4200000000 83 1251 67 41 2025.2600000000 2027.4200000000 2.1600000000 423 15293 1.0000000000 1 1 2026.4200000000 100.0000000000 41 100 87.6097560975 False False 73 104 65 72 79 69 89 65 75 106 76 77 79 78 69 94 71 490 74 62 60 80 85 73 66 76 71 79 75 80 53 68 69 88 99 105 118 66 77 74 63 ba71c79b-c9b1-451a-a5be-b480b5cc7d0c Palmitic acid Acid (Fatty acid trimethylsilyl ester) M000483 101 n- C16H32O2 InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) 57-10-3 CHEBI:15756 C00249 palmitic acid e8976ad5-04d7-4c42-8897-efcb2ca0a171 Hexadecanoic acid (1TMS) A205001 101 C19H40O2Si True False False 1 1252 2044.2300000000 83 1252 55 55 2043.7200000000 2044.7500000000 1.0300000000 429 3725 0.4666666666 8 15 2044.2300000000 908.1406078480 55 100 632.4000000000 False False 582 430 609 645 615 554 598 547 505 747 646 692 504 620 492 556 601 565 745 574 762 499 525 599 644 659 612 2700 580 539 540 592 543 611 570 507 625 557 623 600 581 585 617 657 562 826 648 464 563 598 598 627 542 599 601 1253 2070.7400000000 83 1253 50 48 2070.3100000000 2071.2500000000 0.9400000000 438 2804 0.8369565217 59 92 2070.8100000000 254.4076814140 48 100 576.9583333333 False False 505 1040 614 570 588 511 673 601 451 570 532 536 681 600 395 797 610 707 672 792 407 670 650 700 502 598 622 749 608 419 561 537 397 531 527 648 543 538 425 781 310 504 598 497 524 536 356 511 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 1254 2078.5100000000 83 1254 48 48 2077.8500000000 2078.9800000000 1.1300000000 441 3994 0.8066298342 42 181 2078.5000000000 2338.7236767595 48 100 8762.7500000000 False False 5176 10681 4903 8408 8493 8522 11292 9985 8568 8055 8154 9758 10652 9842 6705 12209 4655 11093 11329 11905 7312 11100 8517 10651 10740 10196 8751 12671 8364 6557 8135 4694 7106 7845 10196 10035 9456 9471 6722 11729 4984 9328 8592 4779 8994 8574 5836 8892 1255 2089.9600000000 83 1255 48 48 2089.5800000000 2090.3100000000 0.7300000000 445 884 0.8000000000 1 5 2089.8400000000 1058.8993995600 48 100 805.7708333333 False False 1012 2230 1075 759 626 908 862 834 239 682 790 739 632 688 825 949 1452 677 1008 568 610 869 883 998 770 682 864 1085 597 1118 628 1078 605 672 566 887 736 653 725 872 494 877 760 399 593 827 579 695 1256 2097.5800000000 83 1256 10 9 2097.0700000000 2097.9500000000 0.8800000000 446 8458 1.0000000000 1 1 2097.5800000000 100.0000000000 9 100 64.8888888888 False False 61 53 60 73 62 82 61 67 65 1257 2105.1600000000 83 1257 17 16 2104.6800000000 2106.0400000000 1.3600000000 449 9110 0.2857142857 6 7 2105.5200000000 104.1499672732 16 100 73.8125000000 False False 98 59 95 69 53 74 106 65 72 59 74 64 71 66 81 75 1258 2112.5800000000 83 1258 52 39 2111.8800000000 2113.6000000000 1.7200000000 450 14453 1.0000000000 1 1 2112.5800000000 100.0000000000 39 100 93.2051282051 False False 98 187 74 95 73 68 72 69 108 69 95 116 108 86 115 131 75 97 110 72 75 125 106 68 118 108 118 66 73 72 72 108 142 77 77 92 81 84 55 1259 2118.9000000000 83 1259 47 39 2118.0300000000 2119.8400000000 1.8100000000 452 1805 2.0000000000 1 1 2118.9000000000 100.0000000000 39 100 96.7948717948 False False 84 230 95 83 83 62 117 62 79 114 85 71 132 91 86 55 128 59 108 156 82 78 52 126 87 92 134 113 110 69 136 119 109 102 84 81 67 88 66 1260 2130.2300000000 83 1260 49 48 2129.7700000000 2130.6700000000 0.9000000000 456 2675 35.0000000000 1 1 2130.2300000000 100.0000000000 48 100 292.2083333333 False False 324 327 316 275 296 298 297 279 293 272 316 285 294 290 277 328 347 310 315 380 298 348 297 289 269 275 320 345 324 232 291 277 240 268 296 306 278 308 279 281 180 297 274 254 305 266 264 246 1261 2136.8000000000 83 1261 48 48 2136.2700000000 2137.4000000000 1.1300000000 457 1624 0.9180327868 39 61 2136.8000000000 256.4999161232 48 100 12061.1458333333 False False 12597 8342 12068 12862 11935 13251 11696 12767 11785 11634 12056 12844 12042 12935 12989 10093 11624 12587 11430 10330 13011 11200 12533 11059 11773 11787 11799 11913 12304 11751 13195 12553 11894 12839 13453 12627 13326 12868 12352 10847 8814 12907 12509 11036 13545 13269 11733 12171 1262 2138.2600000000 83 1262 7 7 2138.0300000000 2138.5500000000 0.5200000000 458 4912 0.3000000000 6 10 2138.2600000000 180.4960676623 7 100 8310.7142857142 False False 6928 9733 6242 8729 8072 10077 8394 1263 2150.4100000000 83 1263 63 55 2149.8100000000 2150.8300000000 1.0200000000 462 7911 0.6666666666 1 3 2150.4100000000 627.7376647898 55 100 335.1454545454 False False 346 248 406 335 392 399 270 179 398 280 173 279 129 257 225 346 310 295 338 303 174 446 323 279 259 330 269 1695 416 267 350 250 285 386 362 318 331 280 300 321 403 399 383 290 318 283 336 167 401 269 209 448 401 281 296 1264 2173.4900000000 83 1264 10 8 2172.5900000000 2173.7700000000 1.1800000000 467 11810 1.0000000000 1 1 2173.4900000000 100.0000000000 8 100 63.5000000000 False False 58 76 56 70 60 66 58 64 1265 2187.5800000000 83 1265 64 55 2186.9300000000 2188.4700000000 1.5400000000 470 10488 1.0000000000 1 1 2187.5800000000 100.0000000000 55 100 204.8181818181 False False 243 248 168 254 200 159 270 98 145 167 237 280 100 186 325 214 196 262 151 321 346 175 130 261 174 166 214 299 136 163 136 168 219 324 204 152 200 190 201 251 209 219 162 203 246 165 148 117 324 206 278 153 227 155 120 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 1266 2200.0000000000 83 1266 55 55 2199.8500000000 2200.2700000000 0.4200000000 475 2785 0.9333333333 4 45 2200.0000000000 6806.8311988894 55 100 38428.2909090909 False False 41047 35173 38022 41751 36294 40524 38416 26179 40938 34684 36784 39501 25272 43226 34813 42725 43077 39379 40803 38917 37527 40059 39016 40620 40047 41048 41480 43989 39736 33042 33694 43076 42996 41953 36487 40730 46278 41509 39498 37892 39739 42149 39539 38646 36938 32121 29783 28970 38711 38565 40964 36778 42038 38773 31640 1267 2216.1600000000 83 1267 41 31 2215.2700000000 2217.5000000000 2.2300000000 477 13807 1.0000000000 1 1 2216.1600000000 100.0000000000 31 100 83.4838709677 False False 81 119 114 82 58 72 96 90 55 86 98 98 83 101 69 69 66 111 85 75 65 67 77 60 125 82 84 81 99 66 74 1268 2223.2200000000 83 1268 19 17 2222.6800000000 2224.0300000000 1.3500000000 478 7550 1.0000000000 1 1 2223.2200000000 100.0000000000 17 100 67.4117647058 False False 87 76 64 61 57 59 56 64 70 67 60 60 83 82 61 53 86 cd7993ea-ad14-452a-a907-33376cc98790 Stearic acid Acid (Fatty acid trimethylsilyl ester) M000485 101 n- C18H36O2 InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) 57-11-4 ChEBI:28842 C01530 stearic acid f634c736-39e8-4323-8155-fa3cc26ac9e3 Octadecanoic acid (1TMS) A225002 101 C21H44O2Si True False False 1 1269 2240.5700000000 83 1269 7 7 2240.3900000000 2240.8600000000 0.4700000000 483 3269 1.0000000000 8 11 2240.9800000000 230.9771339473 7 100 1145.8571428571 False False 867 1176 1015 1297 1398 1227 1041 1270 2241.9500000000 83 1270 47 47 2241.3500000000 2242.7300000000 1.3800000000 483 3273 1.5000000000 1 2 2242.0400000000 128.4295065161 47 100 1511.4042553191 False False 1201 1452 1645 1759 1364 1447 1513 1638 1996 1290 1566 1527 1653 1755 1568 1442 1168 1472 1449 1742 1177 2640 1552 1304 1232 1327 1464 1629 1331 1364 1338 1554 1402 1683 1230 1373 1421 1958 1514 1683 1576 1480 1331 1487 1417 1545 1377 1271 2255.0200000000 83 1271 7 7 2254.8500000000 2255.1800000000 0.3300000000 488 8558 1.0000000000 1 1 2255.0200000000 100.0000000000 7 100 65.5714285714 False False 70 66 66 71 55 62 69 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 1272 2278.1400000000 83 1272 49 49 2277.4700000000 2278.5000000000 1.0300000000 492 1494 0.8173913043 49 115 2278.2100000000 1177.0329872682 49 100 6909.6938775510 False False 6326 7278 7140 7336 6810 7141 7409 7406 6528 7182 8134 7576 7876 6639 6459 7241 7341 7440 6883 6951 6862 7607 7546 7780 6669 7799 7766 7963 7046 5557 7694 6419 6360 7692 6761 7265 7189 7187 6378 7096 4591 62 6717 7425 6045 8051 7388 6101 6463 1273 2283.7900000000 83 1273 49 48 2283.0900000000 2284.7100000000 1.6200000000 493 2549 44.0000000000 1 1 2283.7900000000 100.0000000000 48 100 641.6041666666 False False 579 1008 535 574 714 707 780 705 585 212 723 673 536 591 471 932 663 756 726 964 461 780 628 863 605 644 703 760 700 447 725 509 620 509 570 645 712 596 569 832 330 622 724 430 672 643 510 554 1274 2293.6600000000 83 1274 34 29 2292.7500000000 2294.1100000000 1.3600000000 499 13303 1.0000000000 1 1 2293.6600000000 100.0000000000 29 100 92.4137931034 False False 88 65 97 111 120 98 93 78 91 96 124 97 121 89 113 75 125 85 109 116 64 72 62 70 109 91 65 70 86 1275 2326.7000000000 83 1275 44 36 2325.6300000000 2327.7400000000 2.1100000000 505 44 7.0000000000 1 1 2326.7000000000 100.0000000000 36 100 187.4166666666 False False 239 147 180 499 302 203 113 601 68 308 252 74 81 355 72 81 113 135 83 409 86 221 63 198 116 453 98 79 73 60 120 213 63 117 405 67 bdba1211-1afe-4cf4-8ed6-509bff3a2b57 NA A237001 101 True False False 1 1276 2352.0300000000 83 1276 47 47 2351.5200000000 2352.3400000000 0.8200000000 514 3635 0.7884615384 34 52 2352.0200000000 215.5708612901 47 100 574.1914893617 False False 878 1802 1570 360 548 418 524 452 424 686 457 443 451 301 492 1504 557 532 586 512 646 530 777 344 540 517 633 293 796 388 856 448 327 372 405 465 369 466 528 237 579 503 853 361 559 390 308 1277 2403.1900000000 83 1277 95 55 2401.1600000000 2404.3800000000 3.2200000000 525 9545 1.0000000000 1 1 2403.1900000000 100.0000000000 55 100 145.6181818181 False False 181 164 124 137 187 78 144 85 98 136 180 233 96 137 258 138 77 205 122 168 229 139 113 155 114 146 121 200 163 67 87 116 123 213 134 93 102 151 166 212 129 159 92 199 165 132 69 212 162 197 214 146 123 104 114 1278 2434.3800000000 83 1278 63 47 2433.0100000000 2435.0300000000 2.0200000000 534 7740 1.0000000000 1 1 2434.3800000000 100.0000000000 47 100 100.7659574468 False False 118 222 86 89 71 96 117 73 114 104 99 71 108 68 99 125 128 101 113 102 102 108 143 113 89 98 108 121 100 72 108 68 94 113 55 67 92 120 67 130 84 91 131 102 99 67 90 1279 2470.5700000000 83 1279 63 48 2469.5900000000 2471.5100000000 1.9200000000 543 11632 1.0000000000 1 1 2470.5700000000 100.0000000000 48 100 131.4791666666 False False 102 212 156 117 126 138 94 140 73 79 151 127 141 84 77 217 147 224 184 184 105 177 127 173 125 158 124 218 124 135 110 126 90 103 131 144 129 140 106 168 73 123 130 108 136 124 67 64 1280 2518.5500000000 83 1280 20 13 2517.5700000000 2519.3300000000 1.7600000000 549 10586 1.0000000000 1 1 2518.5500000000 100.0000000000 13 100 69.9230769230 False False 68 105 91 72 68 56 75 56 74 65 61 64 54 1281 2564.5300000000 83 1281 72 49 2563.1200000000 2565.5400000000 2.4200000000 559 14120 1.0000000000 1 1 2564.5300000000 100.0000000000 49 100 100.0204081632 False False 125 111 101 69 80 79 95 138 78 84 100 124 107 115 88 107 93 124 105 61 73 76 65 129 97 72 71 113 100 91 146 101 85 81 112 122 77 124 124 124 77 113 134 108 107 83 129 93 90 1282 2601.9600000000 83 1282 61 55 2600.8600000000 2602.5000000000 1.6400000000 566 13121 1.0000000000 1 1 2601.9600000000 100.0000000000 55 100 242.6363636363 False False 246 192 302 236 198 308 204 153 251 302 244 175 111 211 206 286 312 223 362 190 195 317 251 226 195 274 337 300 315 140 195 305 251 224 266 285 254 286 289 226 219 268 320 189 220 277 207 132 213 231 229 184 301 296 216 1283 2616.6100000000 83 1283 47 47 2615.9800000000 2617.0900000000 1.1100000000 569 1127 43.0000000000 1 1 2616.6100000000 100.0000000000 47 100 11345.1914893617 False False 11631 10991 11860 10260 11108 9890 10968 11405 11805 12247 10281 11574 11475 11225 13853 11399 11742 11361 11072 11754 12585 11735 11444 11210 10261 10785 10903 11372 12608 11457 10557 11623 12777 11627 10001 11663 10117 11500 12015 11067 10883 10352 11667 11985 10244 12662 10223 1284 2620.2100000000 83 1284 28 27 2619.1700000000 2620.9600000000 1.7900000000 569 1238 3.0000000000 1 1 2620.2100000000 100.0000000000 27 100 6583.8148148148 False False 1349 428 8106 4984 9259 7508 8799 7841 5996 5065 11052 9401 6603 4782 8572 3662 1168 10315 6655 8948 8471 7945 3710 5396 8611 10103 3034 1285 2621.6100000000 83 1285 18 18 2621.3400000000 2622.4700000000 1.1300000000 569 1110 0.8181818181 11 44 2621.6300000000 1169.4895176037 18 100 8922.0000000000 False False 2263 9310 9819 9586 10387 1504 9588 9962 11008 11081 10291 6951 9422 9495 9661 10587 9735 9946 1286 2657.3200000000 83 1286 63 47 2656.6300000000 2658.4000000000 1.7700000000 580 3415 2.6666666666 3 3 2657.3000000000 100.0000000000 47 100 150.0000000000 False False 167 210 141 89 194 168 208 172 94 97 183 152 167 97 181 112 241 171 127 185 139 161 105 149 114 172 123 177 94 194 196 176 158 79 104 193 94 177 102 148 160 130 171 257 117 111 93 1287 2684.4100000000 83 1287 11 10 2683.9100000000 2684.9100000000 1.0000000000 588 12016 0.6666666666 3 3 2684.6600000000 100.0000000000 10 100 64.0000000000 False False 70 80 58 63 68 58 59 69 54 61 1288 2685.3800000000 83 1288 7 7 2685.2300000000 2685.6100000000 0.3800000000 589 11467 1.0000000000 1 1 2685.3800000000 100.0000000000 7 100 60.2857142857 False False 59 73 58 52 58 64 58 1289 2708.3600000000 83 1289 18 17 2707.9300000000 2709.3900000000 1.4600000000 595 14716 1.0000000000 1 1 2708.3600000000 100.0000000000 17 100 77.5294117647 False False 71 59 67 73 69 80 88 172 90 77 66 67 62 63 61 88 65 1290 2720.0700000000 83 1290 61 48 2719.2200000000 2720.8000000000 1.5800000000 598 976 3.0000000000 2 2 2720.0200000000 100.0000000000 48 100 178.6666666666 False False 155 273 72 198 193 206 224 201 194 194 213 187 158 209 119 231 120 200 176 228 142 242 157 186 205 154 152 188 183 177 133 113 123 140 218 196 195 177 150 230 97 231 216 113 188 194 153 172 1291 2731.3100000000 83 1291 51 39 2730.3500000000 2732.2900000000 1.9400000000 600 2464 0.1250000000 10 32 2731.2900000000 211.0491184904 39 100 111.0256410256 False False 126 210 127 99 90 103 97 144 122 89 134 67 71 143 127 170 148 162 164 79 71 94 121 57 75 96 123 101 84 79 151 115 125 69 168 109 81 72 67 1292 2786.3400000000 83 1292 55 55 2785.8000000000 2786.8900000000 1.0900000000 615 610 1.5000000000 1 2 2786.3000000000 183.4467654905 55 100 537.4909090909 False False 638 445 564 526 458 656 404 239 628 790 508 423 288 618 396 651 505 444 810 505 441 641 667 448 648 635 604 713 689 478 450 590 507 428 567 512 555 727 647 478 600 533 697 487 436 711 352 213 412 458 420 617 715 606 384 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- Alkane M000563 101 n- C28H58 InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 630-02-4 ChEBI:32943 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- A280001 101 C28H58 630-02-4 True False False 1 1293 2800.0000000000 83 1293 55 55 2799.7300000000 2800.2100000000 0.4800000000 617 4134 0.8214285714 3 28 2800.0000000000 1801.3338132904 55 100 18231.6909090909 False False 21082 16306 21268 19700 15693 19308 16579 11131 20785 20110 17740 16535 9909 21972 14810 20663 21881 16405 20133 16194 15266 21907 18983 16893 20613 20662 20169 20567 21936 15904 15165 19999 21200 16932 17129 18264 23056 19173 20266 16981 19650 20344 20615 16661 14791 18807 14726 11742 15883 17062 14749 21566 22022 19462 15394 1294 2903.6900000000 83 1294 49 38 2902.6600000000 2904.9200000000 2.2600000000 644 12146 1.0000000000 1 1 2903.6900000000 100.0000000000 38 100 101.5263157894 False False 109 118 126 97 71 73 120 88 98 92 101 69 109 116 137 92 177 63 133 151 131 78 85 124 73 103 125 122 94 83 95 96 58 63 100 90 98 100 1295 3005.5500000000 83 1295 21 18 3005.1100000000 3006.1900000000 1.0800000000 660 10812 1.0000000000 1 1 3005.5500000000 100.0000000000 18 100 78.2777777777 False False 62 95 68 81 70 90 81 81 68 81 83 93 83 85 75 80 72 61 1296 3071.8400000000 83 1296 45 34 3070.6800000000 3073.1900000000 2.5100000000 670 2126 3.0000000000 1 1 3071.8400000000 100.0000000000 34 100 81.3235294117 False False 70 148 123 70 73 67 75 76 60 66 83 59 117 66 83 116 71 131 66 61 59 81 80 91 89 89 65 92 86 75 59 78 80 60 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- Alkane M000567 101 n- C32H66 InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3 544-85-4 ChEBI:36020 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- A320001 101 C32H66 544-85-4 True False False 1 1297 3200.0000000000 83 1297 55 55 3199.6800000000 3200.3300000000 0.6500000000 712 5153 0.7500000000 3 16 3200.0000000000 618.4910750526 55 100 5354.5454545454 False False 5800 3025 8664 5212 3479 7758 3399 1752 8196 7770 3786 3049 1845 6009 2564 5944 6869 3056 7838 2802 2481 8078 7426 3850 8938 6204 5937 6227 8832 3358 3096 6946 6523 3034 3294 6238 5581 6912 10102 3466 6600 7073 9939 3955 2677 7809 2271 2103 2776 2819 2577 9488 7673 8451 2949 1298 3323.7400000000 83 1298 58 47 3322.8200000000 3324.9800000000 2.1600000000 754 2937 2.0000000000 1 1 3323.7400000000 100.0000000000 47 100 175.2978723404 False False 169 232 236 142 168 186 162 286 109 115 171 151 177 148 224 134 197 239 213 392 119 219 96 209 81 163 181 196 110 122 155 149 138 228 92 211 184 359 95 121 137 87 67 314 242 216 97 1299 3600.1000000000 83 1299 55 54 3599.2700000000 3600.6300000000 1.3600000000 805 3944 1.0000000000 1 1 3600.1000000000 100.0000000000 54 100 609.4814814814 False False 621 420 926 638 409 784 316 330 897 930 500 337 231 663 371 571 799 432 758 403 811 612 411 897 625 576 550 925 411 490 740 564 443 439 506 567 579 997 429 684 770 1165 411 485 799 474 500 348 438 403 1290 839 943 455 1300 956.1800000000 84 1300 54 41 955.2700000000 956.9600000000 1.6900000000 1 9246 1.0000000000 1 1 956.1800000000 100.0000000000 41 100 111.0243902439 False False 75 81 94 67 77 77 162 126 122 90 251 103 91 107 169 72 105 212 68 110 143 82 77 116 84 127 114 71 108 139 71 141 134 128 59 86 60 93 192 101 167 1301 959.7800000000 84 1301 56 55 959.4700000000 960.4400000000 0.9700000000 3 5708 1.0000000000 1 2 959.7100000000 110.0797553093 55 100 688.6727272727 False False 1685 3152 6457 439 463 263 321 114 356 216 384 519 179 410 179 385 274 461 419 253 334 4342 402 463 338 368 355 431 529 580 463 396 489 565 1287 393 1867 298 252 486 400 352 310 426 538 259 503 166 238 260 1484 373 340 281 380 1302 964.9600000000 84 1302 57 55 964.5700000000 965.5600000000 0.9900000000 7 5909 1.0000000000 1 2 964.9800000000 125.9118691151 55 100 352.0181818181 False False 366 251 347 356 365 505 421 225 278 384 339 335 212 271 343 362 519 298 431 384 373 367 329 283 377 321 400 340 312 300 403 342 403 314 338 459 427 417 370 324 343 383 393 347 348 369 273 212 355 383 232 394 369 373 396 1303 971.8400000000 84 1303 54 51 971.2300000000 972.7000000000 1.4700000000 8 11444 1.0000000000 1 1 971.8400000000 100.0000000000 51 100 533.5294117647 False False 530 452 480 607 467 286 206 666 614 634 432 810 309 415 520 473 373 776 288 526 1555 563 394 671 586 705 667 737 781 613 730 644 612 290 517 720 355 462 583 591 394 277 359 517 430 432 328 334 517 620 362 1304 976.3500000000 84 1304 50 49 975.0400000000 977.6000000000 2.5600000000 9 10451 0.6666666666 2 3 976.3500000000 153.1999030483 49 100 1081.9387755102 False False 1119 1371 1286 1255 1563 545 750 1512 1235 1166 1005 1230 1055 852 1268 823 1592 1194 1167 108 1013 755 1176 1135 1226 1094 165 657 1086 1167 1076 1421 1232 1087 1082 1040 1168 995 1413 941 1044 587 777 1347 1249 1523 1280 1006 1177 1305 980.8000000000 84 1305 90 41 978.0900000000 983.0100000000 4.9200000000 9 13477 1.0000000000 1 1 980.8000000000 100.0000000000 41 100 102.5121951219 False False 89 83 91 89 79 65 127 89 90 205 65 66 63 137 156 107 130 98 120 95 90 83 112 92 91 87 81 101 93 91 149 103 120 96 107 99 82 82 187 140 73 1306 984.0800000000 84 1306 30 24 983.3500000000 985.2300000000 1.8800000000 9 6964 1.0000000000 1 1 984.0800000000 100.0000000000 24 100 77.7916666666 False False 90 77 84 78 94 90 65 87 69 89 63 65 93 58 82 67 72 70 73 75 80 59 94 93 1307 987.8200000000 84 1307 114 52 985.7100000000 989.4200000000 3.7100000000 11 5492 1.0000000000 1 1 987.8200000000 100.0000000000 52 100 95.8846153846 False False 82 96 126 94 125 72 76 110 93 88 110 105 94 106 142 75 88 77 102 114 117 125 112 101 65 64 101 87 78 133 82 101 78 84 154 51 103 93 117 116 81 91 90 81 122 74 90 78 69 89 84 100 1308 991.8300000000 84 1308 58 44 989.8200000000 992.9000000000 3.0800000000 13 9880 1.0000000000 1 1 991.8300000000 100.0000000000 44 100 83.5909090909 False False 78 66 76 82 82 93 74 110 87 91 57 99 60 53 110 84 62 82 58 99 62 93 69 144 82 75 102 73 83 70 78 103 91 93 57 79 107 75 107 77 126 101 67 61 1309 994.7600000000 84 1309 8 8 994.4700000000 995.2600000000 0.7900000000 16 11931 1.0000000000 1 1 994.7600000000 100.0000000000 8 100 74.6250000000 False False 62 51 93 70 95 74 70 82 1310 996.1400000000 84 1310 7 7 995.7300000000 996.4200000000 0.6900000000 16 10747 1.0000000000 1 1 996.1400000000 100.0000000000 7 100 63.0000000000 False False 58 64 77 57 54 66 65 1311 1000.0000000000 84 1311 55 55 999.8800000000 1000.1100000000 0.2300000000 17 6252 5.0000000000 1 1 1000.0000000000 100.0000000000 55 100 8499.8181818181 False False 8586 7156 8485 9292 8720 8944 8163 8541 9294 10999 9169 7668 8095 8836 7616 8234 8079 8472 10820 6153 9107 9281 8265 8045 9368 9366 8221 8079 9383 7783 8382 9216 9083 8742 8189 8642 9481 7555 8096 7590 9228 9632 10282 8874 6462 8804 8710 7178 6094 7295 8024 9177 8038 8673 7823 1312 1007.1300000000 84 1312 21 17 1006.4600000000 1008.2100000000 1.7500000000 20 13418 1.0000000000 1 1 1007.1300000000 100.0000000000 17 100 89.7647058823 False False 112 136 52 89 78 66 75 85 88 81 148 82 62 75 153 74 70 1313 1014.6200000000 84 1313 53 44 1013.9700000000 1015.5200000000 1.5500000000 24 6376 1.0000000000 1 1 1014.6200000000 100.0000000000 44 100 88.0227272727 False False 74 95 53 99 92 78 77 81 89 105 95 114 77 84 78 122 97 65 86 74 111 68 71 93 86 86 131 78 96 110 79 139 68 89 74 135 78 53 99 82 68 74 89 81 1314 1018.5600000000 84 1314 89 55 1016.7600000000 1020.8400000000 4.0800000000 24 4391 1.0000000000 1 1 1018.5600000000 100.0000000000 55 100 201.6000000000 False False 256 91 283 189 165 105 143 184 236 288 167 216 220 342 91 289 62 184 188 142 180 253 299 192 307 230 232 210 227 85 192 251 258 221 179 287 283 79 222 156 278 228 228 202 91 268 123 164 131 120 177 266 265 214 149 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 1315 1031.5200000000 84 1315 55 54 1031.0800000000 1032.2000000000 1.1200000000 29 3799 0.8846153846 17 26 1031.5000000000 357.9115710491 54 100 1015.2222222222 False False 995 1561 531 1442 1238 838 527 326 1132 394 550 1552 296 1464 310 1306 588 1377 1629 531 1152 1299 1139 658 1663 1468 1381 1257 1263 855 1390 1330 1360 1167 857 751 681 732 1408 1339 1525 1122 1204 1285 249 1153 159 443 569 670 1207 1585 1097 817 1316 1052.1000000000 84 1316 57 41 1050.7400000000 1053.8300000000 3.0900000000 36 8755 1.0000000000 1 1 1052.1000000000 100.0000000000 41 100 113.2926829268 False False 146 101 78 153 91 72 129 74 101 108 116 167 83 141 94 108 87 69 117 170 132 98 69 155 153 175 56 114 75 131 171 102 154 89 111 119 100 136 137 88 75 1317 1068.5100000000 84 1317 17 15 1067.9500000000 1069.1700000000 1.2200000000 41 12753 1.0000000000 1 1 1068.5100000000 100.0000000000 15 100 101.2000000000 False False 53 72 66 62 69 311 93 52 142 222 71 52 63 125 65 1318 1085.0000000000 84 1318 53 51 1084.0500000000 1086.1300000000 2.0800000000 48 11545 1.0000000000 1 1 1085.0000000000 100.0000000000 51 100 402.5098039215 False False 434 174 831 299 254 711 584 182 378 306 453 179 200 715 478 659 170 333 430 503 411 213 479 338 231 352 316 234 587 327 397 201 276 803 800 764 342 255 372 347 333 231 199 629 401 523 237 364 402 299 592 1319 1088.4400000000 84 1319 33 32 1087.5400000000 1089.4500000000 1.9100000000 48 15272 1.0000000000 1 1 1088.4400000000 100.0000000000 32 100 113.6875000000 False False 90 115 81 57 221 172 229 111 68 91 65 108 159 86 68 130 119 88 87 114 70 117 135 89 96 129 142 89 98 162 102 150 1320 1094.6100000000 84 1320 10 8 1094.2100000000 1095.1600000000 0.9500000000 52 13583 1.0000000000 1 1 1094.6100000000 100.0000000000 8 100 71.1250000000 False False 75 87 60 73 59 59 74 82 1321 1104.2000000000 84 1321 30 25 1103.7200000000 1104.7600000000 1.0400000000 56 4500 5.0000000000 1 1 1104.2000000000 100.0000000000 25 100 202.2000000000 False False 73 80 489 103 224 205 73 405 599 379 235 89 58 85 62 210 56 64 194 258 154 413 225 225 97 1322 1117.3400000000 84 1322 7 7 1116.5800000000 1117.7700000000 1.1900000000 63 5687 1.0000000000 1 1 1117.3400000000 100.0000000000 7 100 68.1428571428 False False 63 98 58 77 61 61 59 1323 1131.4200000000 84 1323 54 51 1130.5400000000 1132.2000000000 1.6600000000 70 7991 1.0000000000 1 1 1131.4200000000 100.0000000000 51 100 590.5686274509 False False 218 949 287 296 1307 739 583 115 2349 608 439 912 501 677 1107 433 197 1162 340 148 98 260 156 333 181 494 279 218 1384 322 178 436 417 866 1452 321 626 310 209 342 281 421 973 629 619 963 1636 389 471 213 1275 1324 1140.3900000000 84 1324 39 30 1139.4300000000 1141.4900000000 2.0600000000 71 12039 1.0000000000 1 2 1140.2700000000 141.1062687625 30 100 82.9000000000 False False 76 70 97 57 86 76 70 117 82 58 108 86 90 73 84 116 91 70 74 91 98 78 62 78 96 75 88 77 86 77 1325 1146.1700000000 84 1325 32 26 1144.9500000000 1146.9500000000 2.0000000000 72 10843 1.0000000000 1 1 1146.1700000000 100.0000000000 26 100 71.9230769230 False False 110 72 73 88 73 66 99 60 63 54 65 78 78 77 59 65 56 59 77 84 79 72 73 65 61 64 1326 1156.2600000000 84 1326 9 9 1156.1700000000 1156.6000000000 0.4300000000 76 14689 1.0000000000 1 1 1156.2600000000 100.0000000000 9 100 81.5555555555 False False 79 118 77 54 91 74 97 76 68 1327 1157.3200000000 84 1327 29 24 1156.9100000000 1157.8000000000 0.8900000000 77 12923 1.0000000000 1 1 1157.3200000000 100.0000000000 24 100 83.7500000000 False False 97 66 57 71 127 71 105 118 71 127 95 75 67 71 59 99 60 56 72 73 84 133 86 70 1328 1162.3400000000 84 1328 48 42 1161.3600000000 1162.9700000000 1.6100000000 78 6257 1.0000000000 1 1 1162.3400000000 100.0000000000 42 100 99.7619047619 False False 73 104 91 109 139 65 63 99 184 134 55 96 66 116 216 108 81 64 71 102 58 80 83 123 76 70 126 98 65 73 105 86 65 177 107 74 192 136 114 59 103 84 1329 1166.2900000000 84 1329 54 53 1165.4400000000 1167.1600000000 1.7200000000 80 3600 1.0000000000 1 1 1166.2900000000 100.0000000000 53 100 468.9056603773 False False 520 385 579 421 409 410 243 461 85 512 674 191 510 773 484 420 563 446 812 528 485 445 371 677 594 653 442 294 392 590 558 523 509 518 533 665 430 412 535 533 238 612 474 98 262 273 589 373 779 150 636 577 206 1330 1176.5100000000 84 1330 7 7 1176.0800000000 1177.1200000000 1.0400000000 85 9199 1.0000000000 1 1 1176.5100000000 100.0000000000 7 100 143.2857142857 False False 162 152 136 68 170 148 167 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline 9605bd7c-d569-4828-ad7f-6ed100146953 Proline (1TMS) A117006 101 C8H17NO2Si True False False 1 1331 1178.5600000000 84 1331 40 40 1178.1000000000 1179.2800000000 1.1800000000 86 3774 0.8275862068 11 29 1178.6000000000 349.1050044180 40 100 2521.4750000000 False False 4277 2737 2187 2168 933 1749 3795 539 2166 1202 1330 704 3301 5125 5548 3968 6260 5075 406 3122 2664 3571 580 4958 542 2733 1761 3211 500 1239 3342 1343 3935 3806 1321 1288 3989 1954 600 930 1332 1185.2700000000 84 1332 29 23 1184.6900000000 1186.0700000000 1.3800000000 88 12639 1.0000000000 1 1 1185.2700000000 100.0000000000 23 100 75.1739130434 False False 68 100 100 78 57 73 67 91 60 74 67 73 52 61 74 78 81 67 79 112 76 65 76 1333 1188.6700000000 84 1333 50 35 1187.9400000000 1190.1100000000 2.1700000000 89 11404 1.0000000000 1 1 1188.6700000000 100.0000000000 35 100 86.9142857142 False False 88 156 65 108 85 114 83 77 71 62 72 90 88 109 77 85 67 102 70 80 98 69 93 104 92 127 89 76 71 72 88 119 68 58 69 1334 1195.1000000000 84 1334 58 49 1193.6100000000 1196.4700000000 2.8600000000 91 15234 1.0000000000 1 1 1195.1000000000 100.0000000000 49 100 185.4285714285 False False 254 234 305 144 252 211 270 108 110 250 134 257 165 199 83 158 58 139 168 598 167 199 200 78 110 88 399 81 150 125 239 227 202 221 259 128 136 200 120 163 175 51 189 68 159 356 274 98 127 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane Alkane M000424 101 n- C12H26 InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 112-40-3 ChEBI:28817 C08374 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane A120001 101 C12H26 112-40-3 True False False 1 1335 1200.0000000000 84 1335 55 55 1199.8800000000 1200.1100000000 0.2300000000 93 4641 0.9375000000 2 16 1200.0000000000 7270.8532505299 55 100 23441.1454545455 False False 26030 25655 23734 26899 23263 22604 18759 20324 25770 24563 21484 22982 19654 25411 21999 24908 20153 23228 26854 18761 25534 25539 25355 24075 26687 24079 27025 23888 25494 23151 21007 24864 26909 23167 23242 23901 25322 20733 24726 23853 25777 24298 26142 21904 24723 21801 20743 20719 16736 18060 25158 24928 23970 22875 19843 1336 1206.7900000000 84 1336 17 13 1206.2500000000 1207.2200000000 0.9700000000 95 6889 0.6666666666 2 3 1206.7900000000 130.6986648165 13 100 179.4615384615 False False 302 194 157 304 216 64 95 126 170 191 216 208 90 1337 1215.7400000000 84 1337 70 46 1214.7600000000 1216.6900000000 1.9300000000 99 5453 1.0000000000 1 1 1215.7400000000 100.0000000000 46 100 97.0217391304 False False 117 243 109 116 97 61 93 106 100 102 64 79 95 72 100 107 108 114 116 110 87 131 90 71 90 124 77 91 97 100 86 89 72 81 106 78 106 132 60 93 86 148 65 58 66 70 1338 1228.9100000000 84 1338 52 31 1227.6700000000 1230.0300000000 2.3600000000 105 9852 1.0000000000 1 1 1228.9100000000 100.0000000000 31 100 89.2580645161 False False 88 56 64 79 70 84 94 123 80 71 64 68 146 86 83 70 76 69 56 72 95 97 91 66 54 177 95 124 121 66 182 1339 1235.8400000000 84 1339 62 52 1235.0300000000 1236.3200000000 1.2900000000 108 8562 1.0000000000 1 1 1235.8400000000 100.0000000000 52 100 236.4807692307 False False 372 251 266 227 170 175 174 194 249 237 170 191 282 247 254 225 258 182 312 171 327 183 181 263 299 305 268 272 137 201 236 269 181 311 233 385 292 189 269 225 139 218 243 300 281 190 168 154 266 206 259 240 1340 1241.8200000000 84 1340 66 48 1240.9600000000 1242.7200000000 1.7600000000 110 10661 1.0000000000 1 1 1241.8200000000 100.0000000000 48 100 174.6250000000 False False 230 351 361 118 121 255 213 124 114 96 145 119 361 114 148 313 301 151 71 175 128 102 129 230 137 174 74 209 111 183 234 299 263 131 133 129 115 125 92 121 105 310 361 138 81 121 117 149 1341 1248.8100000000 84 1341 55 44 1248.0700000000 1249.4100000000 1.3400000000 113 14518 1.0000000000 1 1 1248.8100000000 100.0000000000 44 100 116.3409090909 False False 199 147 89 93 110 156 137 132 124 151 116 58 158 60 77 62 62 134 63 179 84 127 122 135 60 189 70 120 84 62 143 97 125 65 133 152 167 192 194 55 72 103 76 185 1342 1253.1500000000 84 1342 48 48 1252.6900000000 1253.7500000000 1.0600000000 114 4352 0.9122807017 36 57 1253.0500000000 577.3547861948 48 100 1353.0625000000 False False 1315 785 1893 1473 1152 1337 2011 996 589 1675 1686 1183 1269 906 1351 53 1525 2163 1625 1901 664 2161 1310 1503 1886 1659 1474 2251 1382 916 1727 1129 442 1683 1463 2018 1580 1573 541 2151 554 1074 1091 945 1718 1474 720 970 1343 1259.5100000000 84 1343 55 55 1259.1000000000 1259.9000000000 0.8000000000 118 3856 12.0000000000 1 1 1259.5100000000 100.0000000000 55 100 1032.2909090909 False False 942 1155 840 1105 1071 874 979 1157 919 1057 1037 1241 1122 800 1025 999 925 1110 1337 835 1091 975 914 1057 1110 1200 975 1087 995 1118 938 1010 987 1211 1079 895 935 1140 1028 1128 1004 1101 1024 1139 1099 834 1128 1055 915 926 986 946 1017 1162 1037 1344 1262.7800000000 84 1344 15 14 1262.5300000000 1263.2200000000 0.6900000000 118 2035 0.2777777777 5 18 1262.2800000000 188.3349315151 14 100 162.0000000000 False False 143 233 119 321 85 200 91 83 66 238 132 207 64 286 7c6a2ded-5e15-4dfb-bf48-f9d231169779 Piperidine-2-carboxylic acid Acid (N-heterocycle) M000528 101 (S)- C6H11NO2 InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 3105-95-1 ChEBI:30913 C00408 81bd4d37-ca97-4111-978a-375494f74699 Piperidine-2-carboxylic acid (1TMS) A127012 101 C9H19NO2Si True False False 1 1345 1272.1900000000 84 1345 55 55 1271.8500000000 1273.1600000000 1.3100000000 121 6486 0.6250000000 1 8 1272.1600000000 21596.1919144224 55 100 31727.6909090909 False False 18526 36946 43634 40647 36607 34784 43443 261 53626 249 19951 6815 225 42902 505 30047 35598 21628 7649 60457 454 61290 103422 57880 74953 6210 61023 22279 25568 51192 59668 25811 54594 34322 31668 52069 35724 5422 61401 34403 48737 24001 57102 4509 48918 387 3677 306 21764 29789 29689 37070 22735 4174 18312 1346 1278.9900000000 84 1346 48 25 1277.7600000000 1279.9900000000 2.2300000000 125 7595 1.0000000000 1 1 1278.9900000000 100.0000000000 25 100 94.5600000000 False False 72 52 52 150 71 58 95 145 68 60 144 94 77 106 114 108 101 53 161 76 127 71 106 118 85 1347 1286.0800000000 84 1347 19 13 1285.6800000000 1286.5800000000 0.9000000000 127 4308 2.0000000000 1 1 1286.0800000000 100.0000000000 13 100 129.0000000000 False False 273 85 99 176 132 150 68 132 123 68 172 145 54 1348 1290.0600000000 84 1348 50 49 1289.7400000000 1290.5600000000 0.8200000000 128 3946 0.8571428571 23 28 1289.9600000000 166.9367136766 49 100 396.8775510204 False False 375 684 262 480 422 354 357 61 464 348 340 385 525 280 411 406 333 458 562 462 434 378 560 438 433 415 406 433 539 513 310 368 331 208 373 450 483 470 343 332 578 292 307 305 252 414 449 330 334 1349 1296.1000000000 84 1349 62 53 1294.4200000000 1296.9700000000 2.5500000000 130 1988 0.1034482758 2 58 1296.3200000000 18808.4218180464 53 100 3766.3584905660 False False 2891 3754 21355 1110 1343 5039 12293 88 2247 61 1159 160 96 2840 1221 23913 541 158 21193 84 3586 5016 2180 8482 202 2646 413 2076 1381 9011 562 2596 452 1878 3945 8068 772 448 784 2068 1016 3273 164 2182 185 97 14151 13506 2787 1374 588 145 2037 3b685b85-c1f3-4e32-9dbc-3854162a8de1 Maleic acid Acid (Dicarboxylic) M000076 101 Z- C4H4O4 InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1- 110-16-7 CHEBI:18300 C01384 maleate 46281168-46da-4ea3-abd6-4fc3ee6997b2 Maleic acid (2TMS) A133003 101 C10H20O4Si2 23508-82-9 True False False 1 1350 1300.0700000000 84 1350 45 39 1299.3700000000 1301.0900000000 1.7200000000 132 4593 0.3750000000 1 8 1299.9700000000 642.8629097603 39 100 269.6410256410 False False 218 126 177 99 246 760 72 164 155 218 52 301 710 209 868 60 390 144 119 400 79 254 70 126 95 720 342 257 69 204 671 82 675 80 65 109 331 588 211 1351 1302.1400000000 84 1351 45 34 1301.5100000000 1302.9300000000 1.4200000000 132 7319 1.0000000000 1 1 1302.1400000000 100.0000000000 34 100 201.5882352941 False False 101 262 159 101 140 75 223 178 126 122 81 254 148 187 150 284 307 179 147 211 138 174 136 152 88 78 330 116 85 193 1446 71 67 345 1352 1306.8900000000 84 1352 8 8 1306.4600000000 1306.9900000000 0.5300000000 134 5927 1.0000000000 1 1 1306.8900000000 100.0000000000 8 100 74.1250000000 False False 64 79 78 86 68 70 70 78 1353 1309.3200000000 84 1353 58 46 1308.4600000000 1310.1000000000 1.6400000000 136 10201 1.0000000000 1 1 1309.3200000000 100.0000000000 46 100 196.9347826086 False False 178 281 197 174 133 87 107 167 270 487 144 162 119 84 363 153 266 223 127 183 596 131 280 150 75 97 219 120 174 122 115 141 384 89 198 81 189 104 437 119 320 120 210 123 366 194 1354 1319.2800000000 84 1354 48 47 1318.6400000000 1319.8100000000 1.1700000000 140 3104 5.0000000000 1 1 1319.2800000000 100.0000000000 47 100 236.1702127659 False False 58 146 293 190 206 321 191 258 213 201 237 300 187 241 317 60 280 275 308 339 257 229 332 272 259 188 351 238 113 259 84 330 96 287 296 280 211 314 253 227 325 237 139 147 254 288 213 1355 1322.1900000000 84 1355 20 16 1321.8100000000 1322.5900000000 0.7800000000 142 12326 1.0000000000 1 1 1322.1900000000 100.0000000000 16 100 79.3750000000 False False 98 83 111 81 82 92 65 81 78 74 68 62 66 61 114 54 1356 1325.2500000000 84 1356 14 11 1324.6900000000 1325.6400000000 0.9500000000 143 11117 1.0000000000 1 1 1325.2500000000 100.0000000000 11 100 89.2727272727 False False 61 78 114 99 103 73 120 116 65 81 72 1357 1340.3500000000 84 1357 54 54 1339.8700000000 1340.6400000000 0.7700000000 149 14928 1.0000000000 1 1 1340.3500000000 100.0000000000 54 100 256.7222222222 False False 370 390 223 339 431 110 215 197 288 293 158 129 273 210 378 183 148 305 265 259 196 491 356 380 206 181 414 160 326 209 171 298 353 307 290 216 187 99 254 317 277 262 230 262 216 250 305 194 191 239 348 176 190 148 26b3632d-e93f-4655-90b0-3c17855294ba Fumaric acid Acid (Dicarboxylic) M000067 101 E- C4H4O4 InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ 110-17-8 ChEBI:18012 C00122 fumarate a6f751bb-bf57-4852-9368-825eff3c501b Fumaric acid (2TMS) A137001 101 C10H20O4Si2 17962-03-7 True False False 1 1358 1345.1000000000 84 1358 54 54 1344.6400000000 1345.5800000000 0.9400000000 153 3513 0.8750000000 5 8 1345.0700000000 461.6814191288 54 100 842.1666666666 False False 378 561 307 1038 811 942 803 61 850 973 1721 62 827 113 916 832 1191 1509 803 110 354 681 675 684 2073 813 1338 722 873 744 1149 848 927 381 1018 421 1847 1095 1111 871 946 581 1907 922 54 1662 75 622 704 462 745 1020 1480 864 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 1359 1350.1600000000 84 1359 49 48 1349.8600000000 1350.6500000000 0.7900000000 154 4216 0.8627450980 33 51 1350.0200000000 426.9877312523 48 100 1029.8333333333 False False 450 798 1635 496 603 1533 2296 724 734 189 1753 862 4308 406 214 4182 510 736 924 1820 231 656 502 1037 731 1614 462 664 401 703 1591 813 1149 696 445 717 571 1522 181 598 298 2901 2814 631 750 616 176 789 1360 1364.8300000000 84 1360 49 48 1364.4300000000 1365.1000000000 0.6700000000 159 7213 0.1818181818 1 11 1364.7700000000 793.6507208026 48 100 343.2083333333 False False 151 266 744 310 278 338 396 283 256 223 264 221 1075 218 217 1543 363 385 328 237 246 235 254 162 342 462 265 242 314 205 402 341 103 308 347 268 238 246 306 307 218 801 832 130 179 241 138 246 1361 1368.5100000000 84 1361 37 37 1368.1600000000 1368.8400000000 0.6800000000 161 2877 2.0000000000 1 1 1368.5100000000 100.0000000000 37 100 321.5135135135 False False 505 185 242 348 459 83 263 537 178 897 161 921 307 390 191 547 316 329 142 139 234 370 116 551 103 93 240 130 335 100 199 921 699 144 93 165 263 1362 1370.8500000000 84 1362 15 13 1370.1800000000 1371.1800000000 1.0000000000 162 11631 1.0000000000 1 1 1370.8500000000 100.0000000000 13 100 136.2307692307 False False 101 133 60 125 219 138 150 184 156 150 77 96 182 3dd2e9ad-db9a-460e-8a6b-c01b0f67ac4e Threonine Acid (Amino) M000016 101 L- C4H9NO3 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 72-19-5 ChEBI:16857 C00188 threonine e449a211-33fc-45f4-b4f4-03cde1d4f4bf Threonine (3TMS) A140001 101 C13H33NO3Si3 64569-35-3 True False False 1 1363 1375.3400000000 84 1363 53 48 1374.8600000000 1375.6700000000 0.8100000000 163 3864 0.6153846153 13 13 1375.3200000000 100.0000000000 48 100 352.6458333333 False False 108 281 648 179 237 482 755 177 212 176 486 343 1151 189 139 1342 195 237 340 546 154 201 220 409 206 523 138 212 243 256 509 299 624 156 219 197 231 371 152 193 187 1040 931 191 217 215 99 311 1364 1381.8000000000 84 1364 32 22 1380.9100000000 1383.1200000000 2.2100000000 166 14593 1.0000000000 1 1 1381.8000000000 100.0000000000 22 100 71.5000000000 False False 62 78 89 77 80 66 77 69 60 61 65 55 65 104 82 64 66 69 78 77 69 60 1365 1386.9600000000 84 1365 40 37 1386.5300000000 1387.1600000000 0.6300000000 169 13283 1.0000000000 1 1 1386.9600000000 100.0000000000 37 100 131.0540540540 False False 173 90 201 85 137 94 96 136 95 231 90 79 87 245 88 119 111 72 104 115 76 105 209 247 178 136 107 91 91 119 104 144 103 151 124 345 71 1366 1390.3700000000 84 1366 51 48 1389.9600000000 1390.7800000000 0.8200000000 171 6575 1.0000000000 1 1 1390.3700000000 100.0000000000 48 100 226.8541666666 False False 178 364 226 181 279 145 200 167 321 354 216 180 139 267 314 205 187 230 179 308 330 339 248 156 248 235 260 186 252 208 154 140 224 213 225 163 242 175 329 269 270 214 213 136 142 215 220 243 1367 1410.0700000000 84 1367 129 53 1408.4200000000 1411.3200000000 2.9000000000 181 5634 1.0000000000 1 1 1410.0700000000 100.0000000000 53 100 131.6603773584 False False 146 176 92 82 73 160 155 117 87 63 145 195 130 86 111 89 70 188 108 117 144 79 119 83 218 209 258 212 119 96 214 100 102 91 130 124 102 81 191 167 94 81 77 184 163 129 177 134 83 119 182 142 184 1368 1418.3900000000 84 1368 51 51 1418.0000000000 1418.7400000000 0.7400000000 187 1820 0.8000000000 5 5 1418.3900000000 100.0000000000 51 100 265.6470588235 False False 292 312 316 192 285 306 397 342 261 244 211 235 278 362 246 352 158 352 391 286 302 271 291 75 216 145 283 241 316 169 319 157 327 217 338 278 204 120 267 168 331 220 324 83 342 332 351 326 239 221 257 1369 1421.2200000000 84 1369 24 22 1420.9600000000 1421.7200000000 0.7600000000 188 8405 1.0000000000 1 1 1421.2200000000 100.0000000000 22 100 279.6363636363 False False 140 129 196 614 92 131 238 547 784 299 184 197 152 94 71 250 180 577 290 203 710 74 1370 1428.4600000000 84 1370 72 55 1427.8300000000 1429.2200000000 1.3900000000 192 10541 1.0000000000 1 2 1428.4300000000 106.8696664852 55 100 163.7818181818 False False 179 170 160 184 184 199 157 163 169 94 175 131 176 187 202 120 228 151 95 146 199 176 158 175 185 109 176 137 171 147 175 156 170 135 194 168 182 198 173 129 161 140 170 118 173 164 132 158 212 200 189 153 195 114 146 1371 1442.0700000000 84 1371 65 45 1441.2000000000 1442.9700000000 1.7700000000 196 11528 1.0000000000 1 1 1442.0700000000 100.0000000000 45 100 77.2000000000 False False 67 77 76 77 70 58 60 60 73 72 93 70 95 62 83 93 72 77 74 119 103 61 87 69 72 82 81 57 97 88 86 66 91 66 81 57 108 74 61 85 87 72 66 76 73 1372 1447.4800000000 84 1372 11 10 1446.9300000000 1447.8900000000 0.9600000000 198 15199 1.0000000000 1 1 1447.4800000000 100.0000000000 10 100 67.4000000000 False False 91 76 66 62 60 57 65 62 65 70 1373 1448.6800000000 84 1373 9 9 1448.5300000000 1448.9200000000 0.3900000000 199 13874 1.0000000000 1 1 1448.6800000000 100.0000000000 9 100 190.1111111111 False False 254 357 232 56 174 84 214 100 240 1374 1452.6400000000 84 1374 66 52 1451.6300000000 1453.4500000000 1.8200000000 201 7244 1.0000000000 1 1 1452.6400000000 100.0000000000 52 100 116.1153846153 False False 93 266 73 139 89 102 77 82 78 79 229 135 79 98 78 68 146 193 96 97 120 104 71 67 210 123 139 68 61 152 129 110 87 63 87 131 212 103 93 68 286 129 107 176 100 99 89 100 61 89 181 126 1375 1455.4800000000 84 1375 54 52 1454.6500000000 1456.2400000000 1.5900000000 202 9222 1.0000000000 1 1 1455.4800000000 100.0000000000 52 100 446.6346153846 False False 562 121 646 404 470 528 550 502 528 385 586 120 530 537 675 115 657 552 730 405 457 547 621 70 522 340 516 444 464 346 482 61 570 574 673 539 355 66 467 408 513 311 523 108 643 567 597 541 467 410 59 361 1376 1462.9900000000 84 1376 51 50 1462.4300000000 1463.3500000000 0.9200000000 206 1030 18.0000000000 1 1 1462.9900000000 100.0000000000 50 100 2006.8600000000 False False 1378 3081 2067 1939 2389 2363 2213 65 2313 1519 2392 2502 1725 2282 1946 1901 3422 1866 2374 2517 2814 2298 3459 1942 1905 1942 2873 2123 1910 1776 1622 1617 1136 1879 1598 1812 1991 1879 1767 2102 2956 76 1438 1936 2327 1499 2165 1715 1480 2052 1377 1469.8200000000 84 1377 50 48 1469.4200000000 1470.1900000000 0.7700000000 210 12188 1.0000000000 1 1 1469.8200000000 100.0000000000 48 100 373.9375000000 False False 275 644 320 474 377 387 378 406 337 317 398 464 279 403 322 325 360 529 379 360 356 473 401 482 386 352 460 507 394 333 414 301 247 386 405 349 362 345 329 492 256 335 297 240 366 346 283 318 1378 1475.7500000000 84 1378 49 49 1475.3900000000 1476.5400000000 1.1500000000 211 643 56.0000000000 1 1 1475.7500000000 100.0000000000 49 100 1836.7142857142 False False 623 1411 1068 1555 1570 1704 955 967 1724 5230 1321 91 1098 1241 2318 5817 1727 798 1235 906 1264 5398 1218 2758 1811 999 1138 2281 1135 1426 499 1579 448 4974 2253 1601 1082 1461 822 4845 1219 3445 1271 1667 859 1234 2078 4439 1436 1379 1493.4000000000 84 1379 30 22 1492.8400000000 1494.0800000000 1.2400000000 218 14531 1.0000000000 1 1 1493.4000000000 100.0000000000 22 100 73.5454545454 False False 74 80 81 69 82 62 68 93 82 82 60 69 79 78 75 65 53 73 62 80 71 80 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- Alkane M000535 101 n- C15H32 InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3 629-62-9 ChEBI:28897 C08388 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- A150001 101 C15H32 629-62-9 True False False 1 1380 1500.0000000000 84 1380 55 55 1499.8900000000 1500.0700000000 0.1800000000 221 4644 0.9545454545 3 22 1500.0000000000 4821.3658015794 55 100 20394.4000000000 False False 20884 21179 21309 22306 19830 21404 20134 14897 21063 16801 19826 22563 14065 21796 17739 22435 21653 20835 23959 23070 19299 21289 20203 19685 21122 23844 22118 22131 22070 18290 17994 21614 21978 20802 19107 20238 22059 22285 21381 19554 20600 21107 20354 21756 21204 15674 18534 15904 20507 21501 19836 20600 20862 21138 17304 1381 1507.3100000000 84 1381 55 55 1507.0000000000 1507.8600000000 0.8600000000 226 6541 1.0000000000 1 1 1507.3100000000 100.0000000000 55 100 2197.2545454545 False False 1346 2229 833 2736 2161 1637 1440 565 1344 2272 3532 5920 450 1559 509 1649 1243 2811 5739 1410 575 1334 1125 1595 1117 4415 1776 3293 1653 1889 1403 2556 1310 3109 1009 2900 893 2978 2861 3686 1538 2655 1212 6381 2198 1355 5250 742 1851 1560 1269 1558 2716 5501 2201 1382 1515.7400000000 84 1382 72 47 1515.1500000000 1516.8000000000 1.6500000000 229 5630 1.0000000000 1 1 1515.7400000000 100.0000000000 47 100 122.1063829787 False False 118 150 106 120 163 113 130 125 82 103 151 115 153 151 119 184 124 131 126 74 112 137 152 150 100 90 123 117 94 88 131 81 108 77 113 130 128 107 96 142 81 164 201 108 160 106 105 1383 1521.8600000000 84 1383 55 55 1521.5500000000 1522.1800000000 0.6300000000 232 4849 2.0000000000 1 1 1521.8600000000 100.0000000000 55 100 1337.2545454545 False False 646 1189 1035 1850 1462 1362 1396 317 1218 264 1660 1883 194 1306 370 1328 1580 1815 2697 1838 345 574 566 1026 923 2122 1192 1984 1121 1443 1330 1795 776 1490 725 1676 855 2463 1854 1887 1243 1601 1134 2185 1484 844 1987 369 1907 1636 860 1359 1791 2052 1540 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate 0929c255-892a-4196-b906-54a5d809fa72 Glutamic acid (2TMS) A154002 101 C11H25NO4Si2 True False False 1 1384 1527.6000000000 84 1384 53 53 1527.2900000000 1528.0800000000 0.7900000000 234 4162 0.6896551724 1 29 1527.6400000000 45820.2999173826 53 100 160828.0000000000 False False 95019 164815 54068 266506 236265 143171 78945 93 134138 235169 327545 135610 591 155231 41653 298875 391798 54249 616 89577 124732 143020 97551 299473 190885 279922 172162 166617 97541 267560 123468 278669 89065 182541 62426 91996 270618 319478 135175 254607 106020 363810 233057 410 149847 115 82544 70338 88795 155516 226643 362925 132424 1385 1534.4000000000 84 1385 11 11 1534.0500000000 1534.7100000000 0.6600000000 239 12839 1.0000000000 1 1 1534.4000000000 100.0000000000 11 100 68.5454545454 False False 64 56 85 57 71 58 72 76 74 68 73 1386 1543.2500000000 84 1386 89 49 1542.1500000000 1544.8900000000 2.7400000000 244 4994 3.0000000000 1 1 1543.2500000000 100.0000000000 49 100 162.4489795918 False False 165 294 181 145 190 141 128 222 86 181 170 131 173 135 171 222 167 253 217 157 127 222 102 146 158 110 109 191 172 144 147 124 110 234 145 121 126 152 134 355 169 159 150 146 163 104 130 167 114 1387 1549.0400000000 84 1387 44 31 1548.1800000000 1550.3700000000 2.1900000000 246 15156 1.0000000000 1 1 1549.0400000000 100.0000000000 31 100 98.1935483870 False False 121 167 183 97 73 67 85 76 64 408 89 88 77 64 70 62 83 69 87 85 97 54 170 93 71 66 70 71 70 110 57 1388 1552.8500000000 84 1388 63 39 1551.7700000000 1554.0500000000 2.2800000000 248 13843 1.0000000000 1 1 1552.8500000000 100.0000000000 39 100 95.8974358974 False False 74 130 89 91 73 120 88 101 83 109 101 92 77 154 94 88 111 82 108 96 105 96 88 98 77 90 81 138 84 104 75 100 89 97 121 101 83 74 78 1389 1562.0100000000 84 1389 96 49 1560.6700000000 1563.7000000000 3.0300000000 253 4342 1.0000000000 1 1 1562.0100000000 100.0000000000 49 100 140.2653061224 False False 125 200 181 125 145 107 136 191 96 154 105 142 133 192 169 182 105 129 181 145 231 140 180 90 118 91 198 106 132 187 75 106 170 81 124 107 130 103 167 181 176 63 199 140 192 82 91 169 101 1390 1569.7500000000 84 1390 81 48 1568.4900000000 1570.7800000000 2.2900000000 256 9155 1.0000000000 1 1 1569.7500000000 100.0000000000 48 100 339.2708333333 False False 156 316 409 301 173 292 265 424 209 324 349 358 474 279 459 730 332 651 550 382 302 413 362 350 230 437 249 501 247 249 315 217 405 287 330 350 270 307 302 325 307 324 340 186 199 284 488 276 1391 1575.2900000000 84 1391 45 23 1573.3900000000 1576.8600000000 3.4700000000 257 7694 1.0000000000 1 1 1575.2900000000 100.0000000000 23 100 97.6086956521 False False 153 58 103 120 67 96 158 185 108 71 84 61 60 94 99 79 76 81 104 109 146 55 78 1392 1578.0400000000 84 1392 11 10 1577.7100000000 1578.4900000000 0.7800000000 259 11609 1.0000000000 1 1 1578.0400000000 100.0000000000 10 100 91.3000000000 False False 85 80 102 117 77 87 67 151 76 71 1393 1579.1600000000 84 1393 13 13 1578.8800000000 1579.5000000000 0.6200000000 260 10303 1.0000000000 1 1 1579.1600000000 100.0000000000 13 100 85.4615384615 False False 76 104 101 86 56 97 90 76 152 75 71 65 62 1394 1580.3700000000 84 1394 10 10 1579.8700000000 1580.9100000000 1.0400000000 261 14633 1.0000000000 1 1 1580.3700000000 100.0000000000 10 100 79.0000000000 False False 93 110 85 65 62 77 58 55 99 86 1395 1583.4300000000 84 1395 67 44 1582.0500000000 1584.9400000000 2.8900000000 262 2587 8.0000000000 1 1 1583.4300000000 100.0000000000 44 100 1321.8409090909 False False 1869 3944 202 1677 2522 81 2597 169 597 565 87 991 74 91 2204 3480 3865 3101 106 2337 352 2302 3028 254 620 2203 610 2843 230 319 126 615 892 1741 991 3444 80 1915 131 127 3076 1258 343 102 1396 1586.3200000000 84 1396 13 11 1585.7000000000 1586.9800000000 1.2800000000 263 6695 1.0000000000 1 1 1586.3200000000 100.0000000000 11 100 83.2727272727 False False 68 72 64 71 107 70 69 123 80 101 91 1397 1592.3400000000 84 1397 192 42 1587.4100000000 1596.5500000000 9.1400000000 268 4472 1.0000000000 1 1 1592.3400000000 100.0000000000 42 100 114.4285714285 False False 94 103 86 122 112 101 83 116 100 143 166 84 127 152 84 78 71 167 151 127 130 131 60 114 148 77 93 97 62 271 125 85 62 111 108 119 168 127 148 83 107 113 1398 1597.0800000000 84 1398 8 8 1596.8900000000 1597.4000000000 0.5100000000 271 9878 1.0000000000 1 1 1597.0800000000 100.0000000000 8 100 95.5000000000 False False 55 126 133 72 120 89 79 90 1399 1599.6300000000 84 1399 74 48 1598.9600000000 1600.8100000000 1.8500000000 272 3915 2.0000000000 1 1 1599.6300000000 100.0000000000 48 100 467.1875000000 False False 342 499 754 480 448 416 349 356 527 548 445 400 213 453 488 518 436 467 361 348 597 388 480 486 410 483 485 388 735 372 544 365 351 516 686 541 543 383 638 476 375 726 432 298 367 521 565 426 1400 1605.4200000000 84 1400 192 46 1601.3600000000 1608.6100000000 7.2500000000 273 12311 1.0000000000 1 1 1605.4200000000 100.0000000000 46 100 146.8913043478 False False 69 74 613 147 90 123 159 112 115 141 184 204 244 57 181 171 95 98 88 202 165 99 175 132 77 134 148 81 85 104 448 155 85 99 113 161 77 106 149 158 134 148 143 163 157 94 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 1401 1612.2100000000 84 1401 48 48 1611.9800000000 1612.5100000000 0.5300000000 276 342 0.8461538461 3 52 1612.2600000000 8044.3754482573 48 100 21080.9583333333 False False 4597 11886 24100 17742 11515 27228 31032 19407 16127 17267 25711 20996 46857 15389 15820 50134 14272 12211 10503 26064 29667 12086 24033 24168 14223 23400 27493 13293 9938 6751 27451 7481 60392 25096 13424 21095 19398 18820 10735 12716 25358 40407 38065 4997 18432 31926 15218 16965 1402 1631.9700000000 84 1402 77 48 1630.8000000000 1633.2800000000 2.4800000000 284 15322 1.0000000000 1 1 1631.9700000000 100.0000000000 48 100 142.1666666666 False False 111 218 144 114 145 72 179 126 123 183 143 118 131 84 125 194 191 116 251 138 135 102 125 158 146 88 236 111 99 138 205 161 151 110 153 108 69 84 155 148 233 226 137 152 189 72 59 168 1403 1639.3800000000 84 1403 10 10 1639.0300000000 1639.8000000000 0.7700000000 287 13970 1.0000000000 1 1 1639.3800000000 100.0000000000 10 100 73.2000000000 False False 75 106 72 69 61 85 68 78 56 62 1404 1644.9700000000 84 1404 55 32 1644.1200000000 1645.8900000000 1.7700000000 289 841 0.4000000000 5 10 1644.8500000000 185.2290668787 32 100 107.8750000000 False False 99 141 57 112 76 109 101 80 106 142 128 120 130 178 52 77 93 68 113 110 126 114 105 113 81 130 88 147 121 127 144 64 1405 1653.0900000000 84 1405 8 8 1652.6800000000 1653.3800000000 0.7000000000 292 5773 1.0000000000 1 1 1653.0900000000 100.0000000000 8 100 68.8750000000 False False 93 66 78 57 66 54 56 81 1406 1660.3900000000 84 1406 9 8 1660.0200000000 1660.7200000000 0.7000000000 295 7898 1.0000000000 1 1 1660.3900000000 100.0000000000 8 100 80.8750000000 False False 143 83 73 78 77 63 67 63 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 1407 1665.1600000000 84 1407 48 48 1664.5300000000 1665.6500000000 1.1200000000 296 2415 0.8000000000 21 60 1665.0100000000 855.9336042855 48 100 2222.2500000000 False False 583 1156 4702 2507 1763 2836 1871 1752 1824 2160 2573 1902 3329 2272 2691 3491 1247 1391 1336 2151 3152 1442 3749 3984 1897 1785 3119 883 1121 691 3746 566 4406 3060 1900 2284 2498 1834 1705 1773 2378 3225 2723 299 1729 3426 2382 1374 1408 1680.8000000000 84 1408 14 13 1680.2100000000 1681.7100000000 1.5000000000 304 1759 0.5000000000 4 12 1681.2500000000 132.7054516387 13 100 80.8461538461 False False 61 180 65 91 80 85 72 60 68 82 67 71 69 1409 1692.8100000000 84 1409 68 41 1691.3200000000 1693.6700000000 2.3500000000 310 14412 1.0000000000 1 1 1692.8100000000 100.0000000000 41 100 111.5365853658 False False 107 175 124 87 82 78 61 127 99 201 129 102 166 111 110 126 174 88 104 119 146 154 125 72 70 130 71 94 57 56 115 76 92 183 79 125 81 91 154 82 150 1410 1699.0500000000 84 1410 64 50 1697.9100000000 1700.0400000000 2.1300000000 315 9608 1.0000000000 1 2 1699.0400000000 337.0800390147 50 100 273.8600000000 False False 567 629 2450 102 114 229 205 86 188 104 70 67 298 151 460 82 69 354 86 2367 158 131 215 98 194 112 251 143 229 121 124 80 245 235 732 95 98 77 156 121 179 131 71 199 223 144 146 143 62 102 1411 1704.9100000000 84 1411 54 53 1704.1600000000 1705.2200000000 1.0600000000 318 6213 2.0000000000 1 1 1704.9100000000 100.0000000000 53 100 476.9245283018 False False 684 240 588 622 453 464 564 78 803 75 697 153 105 563 692 550 369 327 351 69 528 564 491 1614 238 287 446 811 642 375 557 698 462 471 839 622 304 910 471 410 440 655 297 403 107 336 376 428 181 610 466 435 356 1412 1708.1200000000 84 1412 48 47 1707.6700000000 1708.5900000000 0.9200000000 319 2357 1.0000000000 1 1 1708.1200000000 100.0000000000 47 100 143.2978723404 False False 90 294 100 71 72 79 131 94 146 119 268 85 123 79 80 192 178 204 262 215 126 139 250 196 145 110 91 222 134 120 154 86 91 78 128 166 192 88 190 167 150 195 82 242 83 116 112 1413 1715.9600000000 84 1413 37 32 1715.3300000000 1716.5000000000 1.1700000000 322 9633 1.0000000000 1 1 1715.9600000000 100.0000000000 32 100 90.6562500000 False False 112 56 63 73 109 73 79 142 125 83 113 95 87 120 90 63 60 118 90 82 160 66 81 121 110 59 78 69 79 79 101 65 c58e0717-cc79-44c4-84ae-5874893a1364 NA A174005 101 True False False 1 1414 1720.4800000000 84 1414 48 48 1720.1700000000 1720.6800000000 0.5100000000 324 3107 0.6666666666 6 30 1720.4500000000 516.0786981554 48 100 870.7916666666 False False 1125 570 1212 649 1042 787 1006 1459 849 255 1239 1045 775 674 477 536 991 1004 928 2194 342 650 660 1878 1272 731 922 1639 555 1101 1076 864 391 1032 658 934 735 1009 475 834 485 571 801 175 1116 824 514 737 1415 1736.8900000000 84 1415 65 46 1736.3600000000 1737.8800000000 1.5200000000 331 12034 1.0000000000 1 1 1736.8900000000 100.0000000000 46 100 111.3260869565 False False 96 177 153 132 111 114 77 132 75 91 135 136 164 95 124 140 123 145 83 119 146 146 91 98 146 95 94 98 128 90 102 89 155 100 128 74 92 90 80 100 138 95 67 91 62 104 741d97d6-e08f-45a8-a2a4-35e151fe3efa NA A175008 101 True False False 1 1416 1745.4900000000 84 1416 55 53 1744.7200000000 1745.7000000000 0.9800000000 333 2226 0.5555555555 4 18 1745.4700000000 548.4368731249 53 100 1640.3584905660 False False 2221 770 2180 1556 1860 1481 1941 116 2716 67 1916 630 88 2271 2029 1673 1447 1368 1394 109 2068 1899 2042 4457 1008 1404 1549 3481 2359 1421 1814 2856 1289 1983 2335 1915 1204 2494 1623 1610 1546 1998 1256 1697 131 1282 1289 1771 651 1984 1604 1446 1640 1417 1756.7100000000 84 1417 51 40 1755.9900000000 1757.5600000000 1.5700000000 337 14829 1.0000000000 1 1 1756.7100000000 100.0000000000 40 100 107.1250000000 False False 88 66 149 122 134 77 97 77 155 196 167 87 120 76 129 166 107 91 65 98 68 108 133 74 209 123 83 124 99 104 79 60 137 106 89 125 66 72 89 70 1418 1759.9800000000 84 1418 9 9 1759.6100000000 1760.4000000000 0.7900000000 338 13691 1.0000000000 1 1 1759.9800000000 100.0000000000 9 100 81.6666666666 False False 68 162 67 79 64 73 81 79 62 1419 1765.4800000000 84 1419 60 48 1764.3700000000 1765.9400000000 1.5700000000 339 3708 3.0000000000 1 1 1765.4800000000 100.0000000000 48 100 375.0833333333 False False 89 195 210 451 228 537 209 247 446 452 365 346 357 344 1007 308 210 163 145 263 763 185 664 485 181 241 679 168 277 127 669 111 816 556 400 308 592 280 521 237 346 375 293 90 357 755 684 272 1420 1774.9200000000 84 1420 65 49 1774.1300000000 1775.7600000000 1.6300000000 340 5374 1.0000000000 1 1 1774.9200000000 100.0000000000 49 100 389.2653061224 False False 678 309 599 352 394 302 357 644 58 299 137 596 411 355 312 169 292 524 508 401 620 175 258 368 780 531 338 458 718 238 486 486 600 194 434 349 386 363 500 233 377 250 308 321 127 521 330 239 389 1421 1784.4100000000 84 1421 65 38 1783.3700000000 1785.5100000000 2.1400000000 342 10276 1.0000000000 1 1 1784.4100000000 100.0000000000 38 100 92.2631578947 False False 108 122 82 132 96 61 109 89 73 130 82 109 95 69 67 96 122 93 170 62 123 83 125 125 65 99 72 71 97 87 85 68 76 66 89 59 57 92 1422 1792.8800000000 84 1422 51 48 1792.5700000000 1793.5400000000 0.9700000000 346 7204 1.0000000000 2 3 1792.8800000000 153.2995980955 48 100 405.0416666666 False False 367 749 308 431 592 421 425 325 194 240 696 575 624 389 183 462 326 367 488 300 218 595 462 556 506 432 374 494 358 605 353 411 97 174 360 554 436 288 114 581 324 502 664 136 431 421 64 470 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- Alkane M000539 101 n- C18H38 InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 593-45-3 ChEBI:32926 C19641 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- A180008 101 C18H38 593-45-3 True False False 1 1423 1800.0000000000 84 1423 55 55 1799.8800000000 1800.1300000000 0.2500000000 347 5030 1.0000000000 5 23 1800.0000000000 1861.8449588683 55 100 25125.2727272727 False False 26694 26624 26171 28678 22755 24434 24654 17964 26564 23110 23160 25012 17324 27347 23306 27340 27451 25553 26245 26612 25155 26718 25337 25420 26105 27522 28491 27906 26703 22133 21711 27899 27927 26044 23600 26776 28899 26535 25984 24694 26441 27119 26192 23661 25789 21432 19974 19978 25135 25045 26699 25121 25852 24759 20136 1424 1803.4600000000 84 1424 14 14 1803.0900000000 1804.3600000000 1.2700000000 347 14331 1.0000000000 1 1 1803.4600000000 100.0000000000 14 100 291.5000000000 False False 359 1792 106 354 100 69 73 303 240 176 85 150 183 91 1425 1811.6000000000 84 1425 48 48 1811.2800000000 1812.7000000000 1.4200000000 348 260 89.0000000000 1 1 1811.6000000000 100.0000000000 48 100 2670.1458333333 False False 2692 2684 2686 2511 2556 2381 2500 2687 2669 3429 2608 2392 2678 2205 3621 2676 2790 2603 2552 2733 3413 2607 2706 2721 2588 2488 2533 2572 2310 2635 2492 2870 3155 2470 2291 2587 2237 2697 3357 2701 2896 2522 2643 2737 2619 2387 2721 2559 1426 1815.5100000000 84 1426 47 45 1814.0300000000 1816.2600000000 2.2300000000 348 337 2.0000000000 1 1 1815.5100000000 100.0000000000 45 100 2136.3333333333 False False 2958 600 5102 2507 2481 2044 2657 231 2781 300 1932 162 2766 2424 2777 2111 336 3779 211 2782 376 3026 2032 2803 2651 3050 1505 2816 2036 2943 2536 3009 1298 2176 2718 2078 2478 2815 295 2438 2665 2602 2474 1179 1195 1427 1827.1000000000 84 1427 8 7 1826.6800000000 1827.4200000000 0.7400000000 352 2689 1.0000000000 1 1 1827.1000000000 100.0000000000 7 100 80.4285714285 False False 102 62 77 62 100 77 83 1428 1832.5900000000 84 1428 69 48 1831.8500000000 1833.5300000000 1.6800000000 353 9126 1.0000000000 1 1 1832.5900000000 100.0000000000 48 100 145.8750000000 False False 128 243 108 172 143 132 184 175 74 124 117 115 164 136 190 212 143 179 153 162 164 142 125 173 199 169 129 183 166 130 128 117 126 122 151 154 93 153 130 201 122 143 146 77 107 147 120 131 1429 1839.3400000000 84 1429 48 48 1838.8200000000 1839.9700000000 1.1500000000 358 1903 6.0000000000 1 1 1839.3400000000 100.0000000000 48 100 1840.5625000000 False False 1519 2757 1775 1562 1917 1896 1778 1726 1299 1644 2992 2025 2477 1964 1551 2089 1905 1618 1843 1422 1581 2299 2310 2903 1889 1767 2077 1886 1781 1875 1719 1264 1379 1231 1980 2199 2097 1351 1125 2202 1354 2039 2656 580 1672 2343 999 2030 1430 1843.8800000000 84 1430 48 48 1843.3900000000 1844.2000000000 0.8100000000 360 12180 1.0000000000 1 1 1843.8800000000 100.0000000000 48 100 358.3541666666 False False 330 499 156 430 379 230 435 409 208 334 351 397 370 321 321 537 190 451 555 387 305 354 316 228 427 432 272 573 405 340 353 426 279 295 427 427 338 430 328 462 266 431 429 185 318 244 263 358 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 1431 1848.4900000000 84 1431 48 48 1848.2500000000 1848.8600000000 0.6100000000 362 2151 0.8630136986 16 73 1848.4500000000 1042.1053457103 48 100 3048.8125000000 False False 4404 9676 4494 1607 1650 2059 1317 2461 1447 4029 1638 997 2933 3066 3021 2497 17044 3802 1861 2244 4641 2135 2173 2496 1936 1680 2753 3513 777 4604 1569 4049 4697 1721 2116 2472 2058 1645 4337 2346 2886 2673 1344 3312 1942 2630 3126 2465 1432 1857.6200000000 84 1432 52 51 1857.1400000000 1857.9200000000 0.7800000000 365 5872 1.0000000000 1 2 1857.6000000000 161.4782792397 51 100 4748.1176470588 False False 7138 12939 6866 2994 3020 3467 2556 4104 2891 6539 2810 1916 4695 5641 5509 4228 90 22829 5942 3512 3879 7804 3552 3498 4148 3732 3006 4260 5554 1499 8194 2630 6775 7898 2897 3859 4268 3741 2919 7749 4163 160 5795 79 4524 2236 6193 3283 4416 5070 4687 1433 1866.3200000000 84 1433 60 51 1865.5500000000 1866.8700000000 1.3200000000 370 3849 2.0000000000 1 1 1866.3200000000 100.0000000000 51 100 284.6666666666 False False 263 367 266 227 309 404 287 320 120 203 287 404 279 328 341 415 296 72 275 304 239 305 315 354 290 575 305 270 302 352 215 241 247 190 308 304 258 342 387 323 204 276 78 201 230 303 85 361 421 293 177 1434 1874.6600000000 84 1434 51 48 1874.2800000000 1875.1100000000 0.8300000000 372 796 2.0000000000 1 1 1874.6600000000 100.0000000000 48 100 691.3958333333 False False 965 1991 794 515 436 547 462 543 315 598 456 382 622 587 532 670 2741 1692 538 414 837 509 537 763 434 551 650 1517 315 857 470 928 821 333 554 530 461 387 685 561 477 679 430 1021 381 581 607 511 1435 1883.0200000000 84 1435 81 49 1880.1700000000 1883.7800000000 3.6100000000 373 5338 1.0000000000 1 1 1883.0200000000 100.0000000000 49 100 175.2653061224 False False 181 256 163 189 128 159 171 70 352 148 163 208 145 82 221 135 74 213 307 138 86 162 639 258 156 218 157 98 139 109 213 126 207 192 182 163 197 79 105 183 287 74 196 209 60 181 136 93 180 1436 1888.7400000000 84 1436 9 7 1888.5100000000 1889.3400000000 0.8300000000 376 9781 1.0000000000 1 1 1888.7400000000 100.0000000000 7 100 77.0000000000 False False 89 53 103 76 71 80 67 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane Alkane M000543 101 n- C19H40 InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 ChEBI:32927 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane A190001 101 C19H40 True False False 1 1437 1900.0000000000 84 1437 55 55 1899.8000000000 1900.1500000000 0.3500000000 382 5279 1.0000000000 5 34 1900.0000000000 1833.2375884401 55 100 25703.8181818182 False False 28239 28501 26251 29167 23618 26277 25235 17641 27254 23204 23778 26299 16128 28123 23386 27712 27724 26648 26480 27303 25595 27969 27805 25707 26781 29444 27640 29214 26393 21083 22209 28204 26922 27500 24398 25554 30424 26422 25845 25405 28061 27001 26959 24930 26205 22305 21192 18552 26478 25807 27233 25554 27318 25371 21262 1438 1908.6500000000 84 1438 45 36 1907.8300000000 1909.6000000000 1.7700000000 385 12797 1.0000000000 1 1 1908.6500000000 100.0000000000 36 100 157.4166666666 False False 257 617 429 60 65 120 88 121 68 76 90 671 111 105 106 125 160 127 56 71 125 135 102 273 96 125 155 89 110 158 74 110 134 224 109 125 1439 1916.4200000000 84 1439 20 19 1915.8100000000 1916.7000000000 0.8900000000 387 2744 10.0000000000 1 1 1916.4200000000 100.0000000000 19 100 443.0526315789 False False 1103 539 259 82 131 235 960 145 55 369 375 260 378 857 1219 325 216 814 96 79a3773a-2d31-4e93-810d-9f040895a4ab NA A194006 101 True False False 1 1440 1929.8000000000 84 1440 48 48 1929.3500000000 1930.3300000000 0.9800000000 391 3215 0.8571428571 8 21 1929.7900000000 439.7291212008 48 100 1480.4166666666 False False 990 2200 1062 1322 1762 1333 1371 959 1292 2193 1671 1460 1456 1903 1616 1604 1223 1000 1353 2380 1737 1635 1709 1812 1463 1249 1541 1335 1718 1540 1436 769 1555 1049 1880 1355 1722 982 1433 1543 1372 1625 1834 429 1443 1950 1287 1507 1441 1940.0000000000 84 1441 48 48 1939.1700000000 1940.5100000000 1.3400000000 397 1419 62.0000000000 1 1 1940.0000000000 100.0000000000 48 100 1806.7500000000 False False 1991 2476 1749 1571 1832 1752 2183 2633 995 737 1957 1875 2352 1446 654 2800 1770 2629 2678 3355 740 2978 1165 2012 2287 2815 1365 2695 1530 1972 1539 1980 646 1298 1521 2359 1477 2310 616 2652 467 1795 1924 1847 1913 1279 532 1575 1442 1946.4900000000 84 1442 25 23 1945.9100000000 1947.4300000000 1.5200000000 399 393 1.8571428571 6 7 1946.0000000000 371.8478731419 23 100 186.6956521739 False False 424 896 283 59 57 57 396 56 162 98 152 53 88 323 346 51 90 70 69 56 61 354 93 1443 1954.4400000000 84 1443 91 48 1952.5100000000 1955.4700000000 2.9600000000 400 9060 1.0000000000 1 1 1954.4400000000 100.0000000000 48 100 112.4166666666 False False 80 96 73 152 123 140 79 86 79 91 78 85 81 132 125 114 106 113 105 126 133 93 116 275 126 123 117 98 116 154 144 104 105 86 100 145 106 112 95 138 94 84 133 103 136 104 101 91 1444 1977.2700000000 84 1444 68 46 1976.1100000000 1978.2300000000 2.1200000000 407 152 3.0000000000 1 1 1977.2700000000 100.0000000000 46 100 123.6304347826 False False 99 202 109 125 114 134 128 83 120 143 130 116 151 113 143 158 104 78 98 66 141 170 121 171 101 132 156 120 127 102 110 118 125 139 141 123 88 116 135 131 145 130 90 118 116 107 1445 1986.6300000000 84 1445 35 23 1985.6700000000 1987.9700000000 2.3000000000 411 12163 1.0000000000 1 1 1986.6300000000 100.0000000000 23 100 74.0434782608 False False 63 89 80 73 84 61 73 80 86 68 82 79 83 64 91 60 75 70 68 70 88 58 58 1446 1997.5100000000 84 1446 47 47 1997.1900000000 1998.3100000000 1.1200000000 413 474 32.5000000000 1 2 1997.3600000000 143.7423866989 47 100 825.5106382978 False False 1255 2474 1667 551 642 694 886 889 390 556 1052 726 821 569 725 892 1602 934 749 846 1154 730 965 612 760 696 995 755 845 676 824 725 453 637 735 666 589 735 949 361 750 847 1085 740 615 556 424 1447 2032.9600000000 84 1447 34 26 2032.3600000000 2033.6900000000 1.3300000000 425 14506 1.0000000000 1 1 2032.9600000000 100.0000000000 26 100 111.3846153846 False False 83 138 91 139 80 100 204 76 240 92 73 61 78 238 65 70 147 151 65 99 75 135 72 103 134 87 1448 2044.2300000000 84 1448 58 55 2043.6800000000 2044.9000000000 1.2200000000 429 3740 2.5000000000 1 2 2044.0100000000 451.0098952988 55 100 300.8363636363 False False 289 231 229 337 296 227 299 232 270 356 259 338 238 303 287 189 291 268 367 270 358 268 222 287 303 268 215 1193 326 283 248 282 277 299 289 302 276 297 290 295 260 287 311 340 239 379 275 260 307 304 253 273 269 326 309 1449 2061.7300000000 84 1449 15 12 2060.7900000000 2062.3900000000 1.6000000000 435 6916 1.0000000000 1 1 2061.7300000000 100.0000000000 12 100 74.0833333333 False False 85 74 70 97 61 52 82 70 99 69 56 74 1450 2070.8200000000 84 1450 48 48 2070.5100000000 2071.1100000000 0.6000000000 438 2804 0.8369565217 18 92 2070.8100000000 1134.5348333887 48 100 2572.6250000000 False False 2240 4384 2439 2750 2711 2259 3012 2672 2236 2494 2834 2439 2991 2632 1540 3598 2606 2834 3046 3325 1727 3285 2734 3218 2417 2730 2721 3247 2836 1835 2417 2377 1522 2209 2689 2685 2284 2441 1899 3498 1346 2564 2674 2359 2523 2045 1754 2408 1451 2078.5500000000 84 1451 48 48 2077.9400000000 2079.0500000000 1.1100000000 441 4047 79.0000000000 1 1 2078.5500000000 100.0000000000 48 100 1459.2708333333 False False 1004 1655 985 1482 1506 1541 1776 1514 1447 1298 1410 1489 1797 1524 1152 1962 955 1766 1697 2221 1338 1808 1290 1674 1981 1758 1307 2040 1401 1079 1411 889 1217 1343 1530 1593 1531 1496 1175 1820 887 1578 1307 886 1452 1461 1021 1591 12d39077-7a6c-4ba8-9ebb-cfff87cd9770 NA211001 A211001 101 True False False 1 1452 2089.9800000000 84 1452 48 48 2089.6700000000 2090.2700000000 0.6000000000 445 858 0.8275862068 10 29 2090.0000000000 4530.6587755292 48 100 2704.7083333333 False False 3336 6347 3099 2456 2347 2542 2866 2692 1483 2610 2827 2620 2653 2486 2436 3286 4157 2878 3088 1860 2659 2947 2487 3115 2623 2800 2320 3154 2405 3136 2449 3355 2323 2017 2667 2590 2322 2394 2461 3045 2039 2646 2781 1587 2518 2515 2051 2351 1453 2105.5200000000 84 1453 27 22 2104.8800000000 2106.3100000000 1.4300000000 449 9110 0.2857142857 5 7 2105.5200000000 110.0107751116 22 100 73.9090909090 False False 76 109 54 75 76 100 65 60 65 114 93 65 68 61 60 70 74 85 59 82 60 55 1454 2112.7600000000 84 1454 53 49 2112.1500000000 2113.6100000000 1.4600000000 450 4301 3.0000000000 1 1 2112.7600000000 100.0000000000 49 100 299.3673469387 False False 356 646 240 305 245 295 280 273 177 371 260 257 308 285 276 321 63 406 387 286 198 363 277 243 392 303 277 308 417 196 338 263 385 384 204 338 239 302 216 377 379 339 294 255 262 173 301 298 311 1455 2118.9200000000 84 1455 28 22 2118.2400000000 2119.7100000000 1.4700000000 452 13050 1.0000000000 1 1 2118.9200000000 100.0000000000 22 100 90.4545454545 False False 64 178 62 101 116 59 87 62 86 100 65 74 99 79 91 99 143 110 87 95 59 74 1456 2122.9200000000 84 1456 8 8 2122.5700000000 2123.3000000000 0.7300000000 453 6459 1.0000000000 1 1 2122.9200000000 100.0000000000 8 100 68.3750000000 False False 82 84 54 53 77 68 57 72 1457 2130.2900000000 84 1457 48 48 2129.9700000000 2130.7100000000 0.7400000000 456 2663 38.0000000000 1 1 2130.2900000000 100.0000000000 48 100 1169.0625000000 False False 1267 1262 1182 1198 1125 1111 1192 1325 1150 1159 1295 1190 1311 1171 894 1345 1258 1289 1369 1326 1071 1380 1145 1234 1060 1229 1214 1304 1340 976 1163 1166 965 975 1166 1253 1191 1163 1121 1332 696 1179 1174 1078 1094 1060 910 1057 1458 2136.7100000000 84 1458 47 47 2136.2400000000 2137.0600000000 0.8200000000 457 1643 3.5000000000 1 2 2136.6600000000 292.6367465359 47 100 38022.1063829787 False False 40307 27806 35989 41783 41257 37686 36641 36438 41269 38426 39487 40741 36989 39938 39034 31784 34320 37405 35857 30892 40585 36871 40183 31617 45328 42378 36482 39538 40378 38842 38474 41401 36987 38280 40402 38700 40046 37530 42029 34313 31178 37789 37517 38925 38824 39571 38822 1459 2151.3600000000 84 1459 32 23 2150.7600000000 2152.4000000000 1.6400000000 462 7697 1.0000000000 1 1 2151.3600000000 100.0000000000 23 100 117.0869565217 False False 51 73 71 74 224 66 81 232 71 229 220 72 90 67 65 189 80 82 57 182 164 74 179 1460 2188.0800000000 84 1460 64 38 2186.6900000000 2190.1000000000 3.4100000000 470 12086 1.0000000000 1 1 2188.0800000000 100.0000000000 38 100 88.2631578947 False False 104 90 88 73 69 80 77 83 87 116 91 87 87 112 155 55 115 51 89 69 86 72 85 103 68 83 84 85 115 91 104 55 55 79 109 122 87 93 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 1461 2200.0000000000 84 1461 55 55 2199.7800000000 2200.1800000000 0.4000000000 475 2785 0.9333333333 6 45 2200.0000000000 4204.5782476966 55 100 23744.6000000000 False False 25358 23095 24285 25921 21712 25149 23578 15622 25200 21357 22967 23811 15252 27501 20672 26411 25881 24245 24535 24154 23130 24161 25386 25843 24737 25181 25471 27088 24619 20843 20530 26787 25785 25923 22759 25466 27960 25165 24383 24183 24318 26223 25225 23749 22897 19143 19382 17131 23720 23969 24695 22775 25859 24807 19954 1462 2216.4400000000 84 1462 60 48 2215.4500000000 2217.2400000000 1.7900000000 477 1366 2.0000000000 1 1 2216.4400000000 100.0000000000 48 100 202.8333333333 False False 224 368 224 248 193 201 220 216 183 207 248 229 250 157 142 267 269 267 194 283 158 292 251 177 207 191 230 172 154 189 183 163 176 181 194 200 174 178 274 105 73 195 190 142 207 194 111 185 1463 2223.2200000000 84 1463 62 45 2222.4100000000 2224.1100000000 1.7000000000 478 13234 1.0000000000 1 1 2223.2200000000 100.0000000000 45 100 108.2000000000 False False 77 161 98 108 73 93 122 125 93 73 135 107 133 99 81 158 138 130 151 65 100 141 126 128 92 147 119 72 132 90 113 106 109 98 91 73 84 145 100 96 139 64 108 104 72 1464 2240.5000000000 84 1464 7 7 2240.2100000000 2240.9900000000 0.7800000000 483 3268 1.2500000000 5 8 2240.8200000000 148.4482964369 7 100 486.1428571428 False False 348 553 440 543 583 513 423 1465 2242.5100000000 84 1465 47 47 2241.5300000000 2243.3500000000 1.8200000000 483 5660 1.0000000000 1 1 2242.5100000000 100.0000000000 47 100 914.4042553191 False False 829 1108 940 921 838 847 909 860 1181 848 729 985 828 841 1170 995 912 1250 1003 805 1192 1355 931 671 848 990 834 975 761 967 786 971 817 976 843 874 794 874 1076 745 945 881 838 929 869 814 622 1466 2247.8600000000 84 1466 19 18 2247.3200000000 2249.0100000000 1.6900000000 485 9699 1.0000000000 1 1 2247.8600000000 100.0000000000 18 100 90.3333333333 False False 67 67 62 107 61 86 120 72 60 79 103 162 91 69 101 126 93 100 1467 2256.1800000000 84 1467 82 45 2254.7400000000 2257.4200000000 2.6800000000 488 8387 1.0000000000 1 1 2256.1800000000 100.0000000000 45 100 108.5111111111 False False 142 173 125 115 104 126 105 61 108 102 89 100 93 98 111 85 100 114 151 102 124 99 116 86 109 141 149 88 103 122 83 128 115 103 79 121 145 76 74 122 66 153 82 104 91 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 1468 2278.2400000000 84 1468 48 48 2277.6300000000 2278.7700000000 1.1400000000 492 1494 0.8173913043 46 115 2278.2100000000 1230.4327740240 48 100 7361.3958333333 False False 6882 7010 7667 7155 7488 7210 7746 7643 7415 7387 7731 7788 7905 7350 6557 8201 8021 8233 7467 7909 6589 8500 7731 7868 7129 8104 7931 8331 7455 5681 7918 6361 6770 7584 7392 7678 7568 7129 6499 8218 4877 7167 7345 5490 7468 7761 6702 7336 1469 2283.7800000000 84 1469 48 48 2283.1200000000 2284.6000000000 1.4800000000 493 2504 6.0000000000 1 2 2283.8100000000 100.0392606029 48 100 727.7916666666 False False 676 1084 694 615 844 664 891 614 729 638 865 745 681 698 543 1049 741 950 898 991 630 729 756 990 650 872 729 858 732 541 777 614 569 606 511 676 792 639 460 895 433 802 710 536 742 843 592 640 1470 2293.6600000000 84 1470 49 48 2293.1100000000 2294.3000000000 1.1900000000 499 3879 9.0000000000 1 1 2293.6600000000 100.0000000000 48 100 432.4583333333 False False 367 700 408 398 487 392 517 389 415 410 474 496 502 443 337 562 423 524 481 584 240 484 407 532 437 472 437 522 429 336 371 397 325 379 414 452 403 347 380 544 231 503 493 345 387 428 351 403 1471 2319.8300000000 84 1471 60 37 2318.1100000000 2321.5200000000 3.4100000000 504 13907 1.0000000000 1 1 2319.8300000000 100.0000000000 37 100 95.6756756756 False False 89 95 71 94 108 79 123 66 130 126 104 90 126 65 108 88 82 73 58 96 119 120 98 82 107 54 83 109 92 74 172 73 111 101 99 76 99 1472 2326.8600000000 84 1472 15 12 2326.2500000000 2327.1100000000 0.8600000000 505 6 4.0000000000 1 1 2326.8600000000 100.0000000000 12 100 115.4166666666 False False 100 174 83 148 127 84 103 96 90 81 164 135 1473 2351.4100000000 84 1473 48 48 2350.6700000000 2351.9000000000 1.2300000000 514 3671 1.5000000000 1 2 2351.7100000000 1098.4093013692 48 100 573.6875000000 False False 722 1508 824 540 590 471 689 630 345 433 605 579 647 418 425 699 1024 591 736 325 535 651 522 706 525 631 590 622 508 749 497 842 479 395 411 525 502 456 532 550 337 432 492 500 414 535 330 468 1474 2403.2200000000 84 1474 55 34 2401.6100000000 2404.4600000000 2.8500000000 525 10096 1.0000000000 1 1 2403.2200000000 100.0000000000 34 100 86.0588235294 False False 91 107 94 93 80 85 69 123 82 69 122 101 83 90 70 86 70 93 70 89 91 87 55 82 65 88 88 110 64 80 64 101 73 111 1475 2564.5900000000 84 1475 59 38 2563.6300000000 2565.5400000000 1.9100000000 559 11797 1.0000000000 1 1 2564.5900000000 100.0000000000 38 100 82.0263157894 False False 113 72 96 99 93 90 64 74 94 88 68 78 84 88 72 103 84 64 100 98 85 78 79 85 76 65 81 89 59 91 56 64 94 99 64 77 73 80 1476 2601.9000000000 84 1476 66 55 2601.0400000000 2602.5000000000 1.4600000000 566 10590 1.0000000000 1 1 2601.9000000000 100.0000000000 55 100 180.8545454545 False False 217 148 220 237 170 209 91 88 194 206 161 174 59 189 138 223 238 168 268 112 142 218 199 151 217 234 225 231 218 110 128 253 195 166 161 200 170 194 216 152 152 256 201 157 204 236 146 118 147 146 187 159 240 184 124 1477 2616.6100000000 84 1477 47 47 2615.9800000000 2617.0900000000 1.1100000000 569 10496 0.6666666666 2 3 2616.5500000000 161.8113780047 47 100 1562.7659574468 False False 1713 1616 1764 1414 1330 1412 1537 1713 1614 1670 1482 1400 1694 1282 1865 1683 1825 1618 1580 1771 1498 1761 1545 1588 1305 1455 1394 1698 1581 1525 1373 1824 1709 1572 1351 1695 1494 1591 1445 1601 1622 1361 1699 1364 1437 1518 1461 1478 2620.3800000000 84 1478 27 27 2619.2600000000 2620.9600000000 1.7000000000 569 12979 1.0000000000 1 1 2620.3800000000 100.0000000000 27 100 1410.8148148148 False False 223 202 1688 972 1716 1498 1461 1722 1718 1685 2036 1256 1304 1727 1297 1752 219 1578 1294 1796 1665 1088 1776 1785 1726 1395 1513 1479 2621.6000000000 84 1479 18 18 2621.3400000000 2622.4700000000 1.1300000000 569 1246 26.0000000000 1 1 2621.6000000000 100.0000000000 18 100 1997.5555555555 False False 437 1948 2090 2029 2333 269 2300 2181 2350 2390 2138 2422 2328 2370 2154 2161 2037 2019 1480 2719.5200000000 84 1480 7 7 2719.2000000000 2720.0000000000 0.8000000000 598 977 0.6666666666 5 6 2719.9600000000 104.5135984326 7 100 71.8571428571 False False 76 63 57 64 125 58 60 1481 2731.2400000000 84 1481 12 11 2730.8000000000 2731.7800000000 0.9800000000 600 2464 0.1250000000 29 32 2731.2900000000 105.6248623122 11 100 71.5454545454 False False 82 65 67 59 68 61 65 67 66 59 128 1482 2738.4900000000 84 1482 48 34 2737.3000000000 2739.1300000000 1.8300000000 601 8124 1.0000000000 1 2 2738.4500000000 103.7139121721 34 100 125.3529411764 False False 159 418 115 135 89 136 133 88 119 137 148 214 106 96 162 84 78 94 162 57 148 97 191 54 53 173 85 138 93 119 115 115 100 51 1483 2786.3400000000 84 1483 57 55 2785.7100000000 2786.8600000000 1.1500000000 615 613 0.5714285714 3 7 2786.3400000000 112.3157731757 55 100 368.9272727272 False False 314 251 437 406 361 470 353 186 389 478 361 356 223 409 277 423 360 296 567 240 277 440 453 345 454 397 314 405 486 382 309 441 334 336 364 410 430 443 472 322 394 424 439 384 305 517 230 234 280 313 282 406 412 413 287 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- Alkane M000563 101 n- C28H58 InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 630-02-4 ChEBI:32943 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- A280001 101 C28H58 630-02-4 True False False 1 1484 2800.0000000000 84 1484 55 55 2799.8200000000 2800.3200000000 0.5000000000 617 4134 0.8214285714 8 28 2800.0000000000 822.6469046551 55 100 8321.1272727272 False False 9507 7439 9329 9444 7436 9010 7775 5184 9296 9277 7987 7578 4511 9819 6554 9426 9840 7228 9074 7345 6829 9693 8482 8099 9484 9442 9194 9427 10529 7717 6740 9435 9524 7572 7556 8200 10349 8781 9039 7664 8737 10153 9207 7995 6870 8646 6309 5685 7793 7774 7165 9110 9860 8599 6944 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- Alkane M000567 101 n- C32H66 InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3 544-85-4 ChEBI:36020 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- A320001 101 C32H66 544-85-4 True False False 1 1485 3200.0000000000 84 1485 55 55 3199.5700000000 3200.5200000000 0.9500000000 712 5153 0.7500000000 8 16 3200.0000000000 252.2357076934 55 100 2176.1818181818 False False 2385 1199 3512 2355 1301 3012 1432 650 3258 3274 1493 1416 783 2607 943 2318 2853 1259 3098 1204 1170 3044 3303 1386 3658 2323 2286 2400 3495 1340 1388 2828 2645 1272 1363 2642 2316 2730 4192 1413 2641 2767 3894 1544 1087 3154 957 828 1242 1216 1089 3886 3280 3333 1226 1486 3599.9000000000 84 1486 95 55 3598.1200000000 3601.0400000000 2.9200000000 805 13618 1.0000000000 1 1 3599.9000000000 100.0000000000 55 100 230.8363636363 False False 241 142 382 235 185 348 139 138 309 236 158 214 101 234 144 214 243 201 329 120 180 243 222 226 332 236 184 222 359 100 193 275 207 174 181 225 219 257 478 156 311 226 402 155 183 288 175 228 151 187 130 498 334 264 182 1487 955.5400000000 85 1487 82 44 953.7000000000 957.1800000000 3.4800000000 1 7308 1.0000000000 1 1 955.5400000000 100.0000000000 44 100 135.7727272727 False False 85 80 105 85 201 215 83 113 204 117 421 129 80 70 334 94 88 83 117 86 91 94 106 162 178 83 87 93 91 67 101 109 75 86 85 89 184 265 351 110 97 171 215 194 1488 959.6400000000 85 1488 55 55 959.3500000000 960.4900000000 1.1400000000 3 5708 1.0000000000 2 2 959.7100000000 100.0000000000 55 100 641.5636363636 False False 1599 2880 6190 451 452 289 299 118 339 250 283 516 107 406 216 350 279 505 283 195 389 3925 389 415 303 387 423 441 526 503 341 368 471 569 1119 395 1791 215 237 461 336 286 340 459 470 224 328 129 219 228 1405 373 337 266 211 1489 965.2000000000 85 1489 54 32 964.3800000000 966.0800000000 1.7000000000 7 10277 1.0000000000 1 1 965.2000000000 100.0000000000 32 100 102.6875000000 False False 73 101 125 123 166 103 91 140 77 84 93 92 114 98 74 101 140 97 111 73 138 118 107 101 109 93 116 61 102 87 121 57 1490 972.4000000000 85 1490 50 47 971.6200000000 973.2000000000 1.5800000000 8 8847 1.0000000000 1 1 972.4000000000 100.0000000000 47 100 543.8723404255 False False 273 294 428 318 211 224 598 375 93 729 523 137 339 325 421 415 615 345 574 3409 281 1507 255 360 595 468 610 3291 505 362 377 825 516 385 548 391 242 378 104 246 511 528 373 316 343 343 256 1491 982.2200000000 85 1491 402 55 974.6600000000 987.0800000000 12.4200000000 9 10451 0.6666666666 1 3 976.3500000000 393.5062294256 55 100 2625.5454545454 False False 2732 3706 3174 3042 3621 3771 2262 1221 2452 3944 3158 3012 2476 2806 2739 2357 2995 2165 3312 3106 3039 427 2728 214 2298 3188 3080 2942 3023 2714 239 1808 2754 3320 2911 2825 2792 2824 2763 353 2759 2822 2740 189 3533 2659 2431 1532 2197 3183 3351 3705 3224 2750 3037 1492 991.1500000000 85 1492 209 55 987.4600000000 994.2900000000 6.8300000000 13 14147 1.0000000000 1 1 991.1500000000 100.0000000000 55 100 350.5272727272 False False 405 428 213 557 366 366 218 306 390 366 295 537 184 395 496 509 217 359 362 212 579 438 328 301 387 445 441 494 240 218 267 457 369 568 318 297 389 197 267 398 441 351 425 277 389 194 248 211 222 186 459 335 381 299 282 1493 995.5300000000 85 1493 96 53 994.6400000000 996.5400000000 1.9000000000 16 13149 1.0000000000 1 1 995.5300000000 100.0000000000 53 100 126.2452830188 False False 91 82 119 158 122 99 109 130 182 129 89 214 171 115 181 112 140 173 157 108 87 148 121 114 63 122 84 110 99 130 112 130 207 160 99 107 128 89 83 117 164 153 165 105 114 172 126 95 122 168 128 108 80 dbf497d1-4529-4457-841e-9d33cdf22b1c Decane, n- Alkane M000515 101 n- C10H22 InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3 124-18-5 ChEBI:41808 dbf497d1-4529-4457-841e-9d33cdf22b1c Decane, n- A100003 101 C10H22 124-18-5 True False False 1 1494 1000.0000000000 85 1494 55 55 1000.0000000000 1000.0000000000 0.0000000000 17 6251 0.8571428571 1 7 1000.0000000000 1356.1215943294 55 100 20694.9454545455 False False 21155 18538 23432 22841 19522 22672 17733 19868 22247 26021 20111 19087 19367 22528 18742 22745 19826 20958 26664 13265 22455 20762 22914 21138 22853 21614 19997 21134 21653 21850 21282 22384 21800 21477 22471 23935 19876 18945 18855 19250 23517 21390 22247 21693 17090 22128 20335 17221 14779 16274 17004 22859 20580 20046 17092 1495 1007.2100000000 85 1495 51 44 1006.5100000000 1007.5100000000 1.0000000000 20 4786 1.0000000000 1 1 1007.2100000000 100.0000000000 44 100 132.8636363636 False False 141 72 150 110 111 160 109 107 214 160 161 145 104 114 245 97 92 97 136 98 232 102 133 106 108 150 83 98 107 175 102 158 87 125 141 119 161 108 212 104 106 133 161 212 1496 1014.4500000000 85 1496 56 54 1013.9900000000 1015.2000000000 1.2100000000 24 9335 1.0000000000 1 1 1014.4500000000 100.0000000000 54 100 156.1111111111 False False 132 122 98 168 189 102 155 170 127 99 180 223 206 103 233 164 115 209 148 228 139 101 172 105 190 173 176 109 167 143 145 133 249 171 113 173 163 110 225 129 166 97 210 202 85 215 196 149 125 167 94 135 130 202 1497 1018.5800000000 85 1497 84 53 1017.1000000000 1021.0700000000 3.9700000000 24 8277 1.0000000000 1 1 1018.5800000000 100.0000000000 53 100 192.5471698113 False False 228 269 181 121 293 117 185 217 275 72 201 165 295 177 244 196 159 193 76 119 210 271 159 288 201 207 195 218 177 228 268 167 138 248 253 63 243 159 233 184 203 139 165 277 127 184 126 107 176 218 201 233 156 1498 1031.0500000000 85 1498 55 55 1030.1900000000 1031.9300000000 1.7400000000 29 10330 1.0000000000 2 2 1031.1000000000 100.0000000000 55 100 542.2545454545 False False 582 785 202 787 606 408 320 543 515 219 337 742 459 624 541 775 391 707 680 360 674 556 587 615 300 779 774 817 530 579 382 782 647 722 591 385 516 387 324 630 640 672 443 552 730 168 677 453 323 318 611 473 661 475 468 1499 1044.9000000000 85 1499 22 17 1044.4700000000 1045.2600000000 0.7900000000 33 8062 0.5000000000 1 4 1044.8700000000 143.4868105742 17 100 97.8235294117 False False 112 68 73 102 115 127 152 143 57 89 102 89 94 80 97 79 84 1500 1084.8800000000 85 1500 61 53 1084.0600000000 1086.5900000000 2.5300000000 48 3152 2.0000000000 1 1 1084.8800000000 100.0000000000 53 100 314.8113207547 False False 344 204 611 253 217 527 443 176 281 183 348 217 153 547 357 550 212 217 414 399 397 193 207 326 241 225 272 224 230 433 249 211 186 238 522 627 633 270 245 294 268 230 205 210 498 286 329 322 276 280 295 203 407 1501 1088.3800000000 85 1501 37 34 1087.6300000000 1089.6400000000 2.0100000000 48 13756 1.0000000000 1 1 1088.3800000000 100.0000000000 34 100 134.1470588235 False False 90 147 124 187 165 200 59 151 84 151 202 53 142 151 145 156 172 93 164 67 147 87 135 134 157 139 132 134 125 142 115 123 110 178 1502 1093.9300000000 85 1502 9 9 1093.5900000000 1094.1500000000 0.5600000000 52 7136 1.0000000000 1 1 1093.9300000000 100.0000000000 9 100 75.1111111111 False False 78 79 92 76 98 61 53 74 65 1503 1094.7900000000 85 1503 17 15 1094.4600000000 1095.4400000000 0.9800000000 52 5941 1.0000000000 1 1 1094.7900000000 100.0000000000 15 100 67.5333333333 False False 65 56 76 75 61 67 54 66 79 86 57 67 64 69 71 1504 1104.2200000000 85 1504 56 50 1103.7900000000 1105.1800000000 1.3900000000 56 4484 1.4000000000 1 5 1104.2400000000 543.3230559895 50 100 373.1000000000 False False 119 111 250 168 180 124 158 1505 286 772 645 213 1270 1760 128 108 133 79 1305 174 121 177 676 125 225 150 163 117 104 219 247 87 237 145 633 136 109 150 142 571 154 887 450 1255 112 93 739 87 658 198 1505 1112.5700000000 85 1505 19 18 1111.8900000000 1113.2000000000 1.3100000000 59 8802 1.5000000000 2 2 1112.3800000000 100.0000000000 18 100 144.7222222222 False False 286 56 120 333 221 54 99 63 102 140 101 162 95 337 98 60 58 220 1506 1131.3000000000 85 1506 56 52 1130.3500000000 1131.9800000000 1.6300000000 70 1864 2.8333333333 3 6 1131.1800000000 186.8729390830 52 100 1256.7115384615 False False 200 2287 292 408 3060 1604 1282 166 1234 6050 1087 1054 1993 966 1485 3114 734 548 2964 565 83 285 176 571 87 838 432 296 3164 499 120 748 747 2066 3315 572 1508 436 200 572 672 760 137 2467 1361 1518 2271 3473 845 886 367 2784 1507 1140.4800000000 85 1507 13 10 1140.0500000000 1140.7600000000 0.7100000000 71 14101 1.0000000000 1 1 1140.4800000000 100.0000000000 10 100 69.1000000000 False False 56 60 68 67 63 68 93 74 78 64 1508 1146.1600000000 85 1508 55 55 1145.4600000000 1146.7800000000 1.3200000000 72 13103 1.0000000000 1 1 1146.1600000000 100.0000000000 55 100 441.4727272727 False False 499 336 455 570 427 524 410 359 491 276 379 351 331 587 309 550 430 357 549 488 285 455 527 436 413 565 572 565 401 429 499 550 449 362 356 559 577 472 433 370 496 531 465 457 435 268 522 360 328 346 321 440 432 428 499 1509 1157.4400000000 85 1509 29 24 1156.7400000000 1158.3400000000 1.6000000000 77 6401 1.0000000000 1 1 1157.4400000000 100.0000000000 24 100 71.3750000000 False False 52 72 64 70 69 64 74 60 76 68 57 61 80 54 77 113 90 60 78 85 93 62 82 52 1510 1162.3600000000 85 1510 60 55 1161.9500000000 1163.0200000000 1.0700000000 78 4728 7.0000000000 1 1 1162.3600000000 100.0000000000 55 100 259.3272727272 False False 188 250 161 240 257 157 183 362 202 247 309 502 315 165 325 221 149 246 522 173 297 189 197 193 211 449 191 291 206 264 151 226 196 324 239 211 186 341 257 311 188 261 203 499 247 253 492 347 168 115 241 187 225 472 261 1511 1167.0400000000 85 1511 28 19 1166.2000000000 1168.0500000000 1.8500000000 80 9357 1.0000000000 1 1 1167.0400000000 100.0000000000 19 100 77.6842105263 False False 77 76 76 85 66 84 68 72 68 56 77 112 76 84 94 86 97 63 59 1512 1176.6600000000 85 1512 8 7 1176.2000000000 1177.2600000000 1.0600000000 85 8241 1.0000000000 1 1 1176.6600000000 100.0000000000 7 100 84.4285714285 False False 78 79 81 64 91 118 80 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline 9605bd7c-d569-4828-ad7f-6ed100146953 Proline (1TMS) A117006 101 C8H17NO2Si True False False 1 1513 1178.5600000000 85 1513 40 40 1178.1000000000 1179.2500000000 1.1500000000 86 3774 0.8275862068 17 29 1178.6000000000 236.4055602637 40 100 1705.2250000000 False False 2994 1962 1412 1463 623 1214 2628 347 1527 784 922 543 2128 3297 3805 2616 4318 3486 372 2218 1669 2300 433 3417 382 1798 1194 2285 323 759 2314 859 2658 2594 808 795 2716 1265 394 587 1514 1182.9000000000 85 1514 52 48 1182.4400000000 1183.2400000000 0.8000000000 88 11067 1.0000000000 1 1 1182.9000000000 100.0000000000 48 100 129.8541666666 False False 80 153 99 126 92 165 130 171 141 122 173 134 175 137 80 89 202 77 190 118 120 78 124 175 99 175 145 113 140 128 110 144 74 133 166 117 189 139 139 67 153 115 157 66 124 140 153 96 1515 1188.2100000000 85 1515 27 22 1187.3600000000 1189.4900000000 2.1300000000 89 14733 1.0000000000 1 1 1188.2100000000 100.0000000000 22 100 82.3636363636 False False 80 92 63 78 51 75 83 100 76 64 105 96 56 80 87 104 100 98 79 73 93 79 1516 1194.9800000000 85 1516 65 55 1193.6100000000 1196.7600000000 3.1500000000 91 13743 1.0000000000 1 1 1194.9800000000 100.0000000000 55 100 749.6000000000 False False 917 1279 987 585 1296 888 1488 232 505 864 916 226 1001 639 935 279 616 136 198 1072 591 2596 489 1194 238 527 753 448 484 605 1964 201 509 809 1085 976 514 565 86 1493 424 475 814 803 836 564 231 682 281 857 1408 1316 297 284 770 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane Alkane M000424 101 n- C12H26 InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 112-40-3 ChEBI:28817 C08374 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane A120001 101 C12H26 112-40-3 True False False 1 1517 1200.0000000000 85 1517 55 55 1200.0000000000 1200.0000000000 0.0000000000 93 4641 0.9375000000 1 16 1200.0000000000 29018.0913380044 55 100 93610.5272727273 False False 103389 103165 91407 104245 95240 88910 77416 76006 103458 97914 87891 93676 75963 103402 89514 102525 82412 93453 104530 71305 99811 103755 105568 95245 107976 96623 110283 98604 100719 89654 84278 99583 107649 91734 93187 92976 99957 82231 97056 92140 103136 99023 104276 91179 98623 88961 80486 79810 68276 73569 98157 101411 95612 91379 79831 1518 1206.2200000000 85 1518 58 36 1204.3100000000 1207.5300000000 3.2200000000 95 5728 1.0000000000 1 1 1206.2200000000 100.0000000000 36 100 107.3611111111 False False 99 118 208 86 68 109 100 101 56 104 77 105 106 200 67 217 159 72 67 140 111 93 68 62 99 87 75 75 126 97 78 56 91 246 152 90 1519 1211.6800000000 85 1519 31 26 1210.9300000000 1212.0700000000 1.1400000000 96 10224 1.0000000000 1 1 1211.6800000000 100.0000000000 26 100 68.2307692307 False False 55 83 55 79 58 64 81 58 51 69 67 59 54 105 92 63 69 59 65 55 56 83 74 61 92 67 1520 1217.3200000000 85 1520 19 14 1216.8900000000 1217.9300000000 1.0400000000 100 8812 1.0000000000 1 1 1217.3200000000 100.0000000000 14 100 127.3571428571 False False 149 125 70 64 276 70 174 59 162 86 145 113 101 189 1521 1222.3400000000 85 1521 42 30 1221.6100000000 1223.1800000000 1.5700000000 103 12738 1.0000000000 1 1 1222.3400000000 100.0000000000 30 100 79.0666666666 False False 68 68 73 86 51 73 131 87 64 60 98 70 77 103 79 60 55 116 84 70 67 58 97 131 89 66 74 57 75 85 1522 1229.5200000000 85 1522 32 24 1228.9000000000 1230.5600000000 1.6600000000 105 14201 1.0000000000 1 1 1229.5200000000 100.0000000000 24 100 71.6666666666 False False 76 106 57 80 67 53 63 70 54 77 86 76 61 54 84 77 76 83 53 87 72 78 64 66 1523 1236.0700000000 85 1523 55 55 1235.5200000000 1236.9700000000 1.4500000000 108 1614 23.0000000000 1 1 1236.0700000000 100.0000000000 55 100 863.6363636363 False False 986 801 805 996 812 861 689 757 963 955 811 883 683 929 757 936 847 907 1092 819 816 960 1024 719 887 913 1029 1018 904 704 663 1002 898 914 833 1013 777 963 918 735 986 904 944 780 785 914 766 795 670 647 879 868 944 905 734 1524 1241.1600000000 85 1524 49 38 1240.2700000000 1242.0900000000 1.8200000000 110 3525 0.2000000000 15 15 1241.5500000000 235.0169888666 38 100 106.3684210526 False False 225 58 201 158 59 102 73 88 89 314 59 66 263 53 58 73 62 79 73 66 84 59 61 61 110 149 220 65 75 61 72 69 65 198 241 87 71 75 1525 1248.3800000000 85 1525 34 25 1247.3800000000 1248.9400000000 1.5600000000 113 3811 1.0000000000 1 1 1248.3800000000 100.0000000000 25 100 89.6400000000 False False 83 79 98 76 87 107 81 124 69 55 69 124 61 71 76 91 88 95 76 95 73 144 140 68 111 1526 1253.0600000000 85 1526 48 48 1252.4400000000 1253.5300000000 1.0900000000 114 4352 0.9122807017 29 57 1253.0500000000 1038.1239444950 48 100 2431.1458333333 False False 2256 1518 3378 2580 2272 2324 3563 1835 1052 2947 3019 2046 2285 1633 2508 66 2713 3875 2978 3649 1195 3754 2313 2746 3197 2852 2736 3962 2433 1689 3053 2067 789 3186 2636 3627 2920 2919 1030 3939 840 1933 1981 1721 3071 2651 1318 1640 1527 1259.5000000000 85 1527 55 55 1259.2200000000 1259.8800000000 0.6600000000 118 3851 8.5000000000 1 2 1259.5100000000 161.4440667431 55 100 2121.7090909090 False False 2034 2229 2119 2271 2021 1882 2175 1879 2111 2165 2067 2539 1815 1816 1906 2053 2057 2281 2683 1899 2046 2001 1997 2068 2515 2631 2017 2265 2143 2023 1878 2147 2017 2321 2046 2067 2186 2416 2321 2364 2017 2317 2148 2369 2171 1827 1984 1756 2064 2028 1910 2048 2175 2511 1898 1528 1262.5200000000 85 1528 8 8 1262.2200000000 1262.5700000000 0.3500000000 118 12162 1.0000000000 1 1 1262.5200000000 100.0000000000 8 100 277.6250000000 False False 140 651 339 94 78 102 301 516 7c6a2ded-5e15-4dfb-bf48-f9d231169779 Piperidine-2-carboxylic acid Acid (N-heterocycle) M000528 101 (S)- C6H11NO2 InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 3105-95-1 ChEBI:30913 C00408 81bd4d37-ca97-4111-978a-375494f74699 Piperidine-2-carboxylic acid (1TMS) A127012 101 C9H19NO2Si True False False 1 1529 1272.1600000000 85 1529 56 54 1271.7700000000 1273.3200000000 1.5500000000 121 6486 0.6250000000 3 8 1272.1600000000 1524.2132675258 54 100 2095.0740740740 False False 1216 2337 2918 2626 2218 2288 2827 110 3439 108 1245 420 77 2791 1987 2404 1399 482 3903 68 4172 6828 3697 4697 381 4018 1397 1637 3288 3827 1687 3481 2218 2098 3522 2411 400 3982 2140 3085 1579 3564 226 3001 130 274 96 1343 1909 1784 2380 1477 315 1227 1530 1285.8600000000 85 1530 9 9 1285.5000000000 1286.0600000000 0.5600000000 127 4302 0.3636363636 8 11 1285.9800000000 116.8713548847 9 100 98.6666666666 False False 186 75 65 108 87 79 78 97 113 1531 1289.8600000000 85 1531 50 50 1289.4500000000 1290.3400000000 0.8900000000 128 3947 3.0000000000 1 1 1289.8600000000 100.0000000000 50 100 286.1600000000 False False 296 512 225 308 308 278 232 68 318 74 264 203 263 438 242 303 350 240 320 366 310 371 227 383 358 348 322 309 326 376 327 225 306 244 176 307 337 337 296 216 250 441 220 209 219 188 261 280 278 253 1532 1296.2500000000 85 1532 50 48 1295.0900000000 1296.5900000000 1.5000000000 130 1988 0.1034482758 8 58 1296.3200000000 12606.7258255564 48 100 2888.4583333333 False False 1847 16360 701 961 3361 8816 1719 736 101 2014 699 17141 289 107 16502 2512 3324 1433 5908 101 1879 303 1621 723 5947 386 2051 305 1390 2785 5715 526 313 436 1562 711 2102 95 1477 119 56 9974 9196 1606 920 369 80 1367 3b685b85-c1f3-4e32-9dbc-3854162a8de1 Maleic acid Acid (Dicarboxylic) M000076 101 Z- C4H4O4 InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1- 110-16-7 CHEBI:18300 C01384 maleate 46281168-46da-4ea3-abd6-4fc3ee6997b2 Maleic acid (2TMS) A133003 101 C10H20O4Si2 23508-82-9 True False False 1 1533 1299.9800000000 85 1533 21 18 1299.5500000000 1300.6600000000 1.1100000000 132 4593 0.3750000000 2 8 1299.9700000000 264.0996429008 18 100 175.1111111111 False False 93 311 64 128 291 335 153 153 109 298 148 95 107 221 285 61 109 191 1534 1301.9000000000 85 1534 47 43 1301.0600000000 1302.5700000000 1.5100000000 132 10061 1.0000000000 1 1 1301.9000000000 100.0000000000 43 100 412.0000000000 False False 386 626 517 350 243 267 576 373 243 407 350 494 138 692 199 409 374 511 602 460 160 384 313 498 167 485 136 324 370 515 150 199 515 279 667 308 59 384 504 2180 221 162 519 37e8fffb-70da-4399-b724-476bd8715ef0 Succinic acid Acid (Dicarboxylic) M000074 101 C4H6O4 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) 110-15-6 ChEBI:15741 C00042 succinate 1f4c55c2-6f41-4b79-b994-aacdf9d87c19 Succinic acid (2TMS) A134001 101 C10H22O4Si2 40309-57-7 True False False 1 1535 1309.2600000000 85 1535 48 48 1308.9300000000 1309.6700000000 0.7400000000 136 1808 0.7500000000 14 24 1309.2200000000 258.7917467971 48 100 738.7291666666 False False 510 1035 680 628 619 684 555 609 749 1606 552 675 503 741 1303 488 929 697 534 630 1795 560 930 779 478 445 865 678 613 401 516 466 1305 695 670 487 665 408 1562 552 1073 480 545 669 553 649 1167 726 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 1536 1319.2400000000 85 1536 48 48 1318.9100000000 1319.7900000000 0.8800000000 140 3075 0.9473684210 38 57 1319.2300000000 501.1065429481 48 100 960.6250000000 False False 234 516 271 1025 772 819 1307 855 920 918 889 957 1164 783 1183 1174 310 1034 1099 1196 1341 1060 975 1427 1006 858 871 1555 973 544 1034 277 1400 528 1254 1181 1201 858 1361 1032 1142 1254 931 449 781 1192 1223 976 1537 1335.9300000000 85 1537 63 40 1334.9600000000 1337.3600000000 2.4000000000 147 11366 1.0000000000 1 1 1335.9300000000 100.0000000000 40 100 81.4250000000 False False 71 67 78 64 92 69 82 78 90 74 69 79 68 70 118 82 90 67 77 74 56 90 98 86 83 59 98 64 67 54 65 80 93 81 75 88 54 85 207 115 1538 1345.1600000000 85 1538 48 48 1344.7800000000 1345.4500000000 0.6700000000 153 3508 0.4000000000 2 10 1345.0800000000 799.9797933879 48 100 497.1041666666 False False 196 239 239 578 456 529 456 455 537 809 469 488 488 675 681 424 177 297 363 339 1006 416 750 416 497 435 628 443 503 255 594 262 956 533 575 494 534 332 817 544 862 324 424 252 376 549 675 514 1539 1350.1300000000 85 1539 52 51 1349.8900000000 1350.9100000000 1.0200000000 154 4254 35.0000000000 1 1 1350.1300000000 100.0000000000 51 100 835.2156862745 False False 378 720 1313 421 530 1336 1974 588 645 183 1493 57 737 3630 380 140 3600 97 435 584 798 1536 183 484 447 900 612 1279 412 561 377 620 1357 705 1026 561 424 603 529 1227 153 544 287 97 2627 2523 522 642 540 124 655 1540 1353.5500000000 85 1540 19 13 1353.0700000000 1354.0100000000 0.9400000000 155 8842 1.0000000000 1 1 1353.5500000000 100.0000000000 13 100 131.6923076923 False False 77 143 96 152 138 92 186 92 353 84 140 61 98 1541 1362.6700000000 85 1541 79 45 1361.8100000000 1364.6600000000 2.8500000000 158 3571 1.0000000000 1 1 1362.6700000000 100.0000000000 45 100 93.7111111111 False False 63 67 111 96 75 57 71 79 68 83 106 86 212 77 138 237 89 61 88 126 122 94 85 101 119 84 58 87 80 73 110 104 72 73 62 91 69 74 76 70 96 127 79 139 82 1542 1369.2600000000 85 1542 64 44 1368.0400000000 1370.6800000000 2.6400000000 161 2870 2.0000000000 1 1 1369.2600000000 100.0000000000 44 100 96.0909090909 False False 54 132 70 72 69 107 63 75 60 81 56 148 66 226 59 106 263 88 100 92 99 110 113 98 71 83 83 88 94 63 73 78 91 58 75 100 94 81 55 242 169 104 58 61 1543 1374.5000000000 85 1543 88 48 1373.4000000000 1375.5100000000 2.1100000000 163 13141 1.0000000000 1 1 1374.5000000000 100.0000000000 48 100 207.0208333333 False False 122 158 320 129 166 229 367 209 228 133 246 225 641 149 123 612 140 160 143 288 158 120 143 139 111 274 179 174 152 109 165 157 326 106 139 126 91 206 241 153 122 608 476 149 100 128 116 181 f172da52-dc56-437b-a5e1-871d6803822c NA A141006 101 True False False 1 1544 1390.2700000000 85 1544 48 48 1390.0600000000 1390.4700000000 0.4100000000 171 4958 0.9655172413 16 29 1390.2400000000 215.8237242448 48 100 771.6458333333 False False 533 1105 671 582 706 595 572 553 951 1253 637 588 499 915 1349 738 806 751 606 1211 1271 1130 955 519 725 721 948 567 779 554 545 445 923 881 748 518 720 557 1238 858 950 587 528 547 695 840 974 695 1545 1401.2200000000 85 1545 54 32 1400.4500000000 1402.9400000000 2.4900000000 178 10791 1.0000000000 1 1 1401.2200000000 100.0000000000 32 100 102.1875000000 False False 114 281 139 57 53 84 97 73 117 89 90 66 122 294 73 96 88 76 82 88 73 72 77 100 86 119 74 76 69 87 85 173 6d51580a-d60a-41ea-97d9-9466692782c4 D140626 A140018 101 True False False 1 1546 1405.8300000000 85 1546 49 48 1405.4000000000 1406.0800000000 0.6800000000 180 4928 0.8928571428 26 28 1405.7800000000 151.2483410598 48 100 322.2083333333 False False 184 381 210 281 323 285 436 428 191 219 435 373 401 227 130 539 333 504 536 370 242 672 246 322 380 427 250 549 351 366 229 240 99 143 271 389 277 346 189 534 182 312 406 152 343 247 209 307 1547 1408.8600000000 85 1547 7 7 1408.7500000000 1409.1900000000 0.4400000000 181 8262 1.0000000000 1 1 1408.8600000000 100.0000000000 7 100 128.8571428571 False False 128 133 101 111 145 141 143 1548 1411.1200000000 85 1548 48 48 1410.7800000000 1411.4900000000 0.7100000000 182 2892 6.0000000000 1 4 1411.1000000000 440.5505224421 48 100 1004.7083333333 False False 421 1011 1209 715 877 1099 1034 745 1263 1435 964 1016 817 1132 1265 1085 806 983 713 2097 1328 1563 1354 642 656 1183 1255 840 831 729 982 709 1285 1286 801 746 996 778 1189 1001 979 722 978 490 974 1152 1004 1086 1549 1418.4400000000 85 1549 55 55 1417.8200000000 1418.6900000000 0.8700000000 187 1829 1.0000000000 3 3 1418.4400000000 100.0000000000 55 100 364.9636363636 False False 418 458 417 339 389 412 507 399 370 327 360 74 327 411 508 364 481 263 81 476 531 448 433 409 496 133 366 261 398 324 425 286 432 252 471 356 490 447 330 233 391 338 450 87 332 401 155 420 477 486 479 385 353 73 344 1550 1421.1800000000 85 1550 13 13 1421.0500000000 1421.4100000000 0.3600000000 188 6975 1.0000000000 2 2 1421.2000000000 100.0000000000 13 100 274.3846153846 False False 90 89 478 488 596 60 119 82 167 438 265 133 562 1551 1428.4400000000 85 1551 60 55 1428.0400000000 1428.8200000000 0.7800000000 192 13468 1.0000000000 1 1 1428.4400000000 100.0000000000 55 100 222.6727272727 False False 214 180 216 252 248 289 202 246 259 157 262 160 242 206 238 260 249 219 142 266 257 220 192 214 257 215 208 192 225 221 225 199 227 201 223 219 243 325 236 185 243 206 221 173 216 247 169 232 254 210 237 191 268 160 229 1552 1438.1800000000 85 1552 9 9 1437.6900000000 1438.7500000000 1.0600000000 195 14940 1.0000000000 1 1 1438.1800000000 100.0000000000 9 100 66.5555555555 False False 78 68 54 61 62 68 71 86 51 1553 1442.3000000000 85 1553 73 55 1441.1300000000 1442.7500000000 1.6200000000 196 11340 1.0000000000 1 1 1442.3000000000 100.0000000000 55 100 112.1636363636 False False 105 83 90 116 94 127 93 108 138 95 91 117 133 124 145 141 132 80 83 108 99 139 104 98 157 130 110 105 122 103 108 139 125 84 145 93 124 157 130 70 104 123 93 121 101 127 128 93 114 99 103 106 112 116 84 1554 1447.2600000000 85 1554 51 38 1446.6300000000 1447.8700000000 1.2400000000 198 12565 1.0000000000 1 1 1447.2600000000 100.0000000000 38 100 78.5526315789 False False 90 83 82 97 76 55 66 109 74 78 59 112 81 73 57 59 102 106 80 116 71 64 58 78 79 60 100 86 91 68 75 64 65 71 98 76 61 65 1555 1451.7900000000 85 1555 8 7 1451.1800000000 1451.9500000000 0.7700000000 201 8893 1.0000000000 1 1 1451.7900000000 100.0000000000 7 100 65.1428571428 False False 63 68 57 54 62 91 61 e1c96184-edca-44c4-bb80-68492e5bf368 NA145015 A145015 101 True False False 1 1556 1455.3700000000 85 1556 56 55 1455.0400000000 1455.7000000000 0.6600000000 202 4792 1.0000000000 13 24 1455.4000000000 348.1664088231 55 100 909.5090909090 False False 959 981 1117 851 740 1103 1077 776 1031 597 968 431 756 1002 1024 986 1227 774 373 1191 1133 1031 1068 1064 1128 539 1075 784 1009 916 1032 910 926 690 1084 997 1153 1042 824 655 1064 897 1108 329 975 825 454 853 1174 1145 1082 936 998 312 847 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 1557 1462.9200000000 85 1557 50 50 1462.1900000000 1463.2900000000 1.1000000000 206 1008 0.8933333333 3 75 1462.9400000000 19521.9906828603 50 100 51834.6200000000 False False 33662 67475 58934 46969 63238 57729 56281 66265 42941 69525 69043 90 47314 53416 48420 52122 95926 88 45547 57783 70002 94505 59567 98770 52571 43887 43528 73162 52349 40997 45066 39980 44786 24868 45891 40598 41635 53703 46490 49077 50726 78272 34941 51152 60082 31529 67934 43499 39612 39784 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 1558 1475.7500000000 85 1558 51 50 1475.0900000000 1476.4700000000 1.3800000000 211 619 0.8965517241 38 87 1475.7400000000 917.3436737537 50 100 4114.4000000000 False False 1468 2722 2169 3209 3582 3567 2016 2027 4085 12439 2887 82 2355 2634 5356 14067 3549 63 1728 2603 1907 2781 13651 2551 6122 3861 2314 2412 5272 2437 3296 1088 3284 863 12222 5387 3949 2382 3287 1686 12145 2711 7931 2732 3430 1808 2732 4515 11335 3021 1559 1488.7500000000 85 1559 7 7 1488.6900000000 1488.8100000000 0.1200000000 217 4624 1.0000000000 3 3 1488.7200000000 100.0000000000 7 100 94.2857142857 False False 97 123 104 125 60 58 93 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- Alkane M000535 101 n- C15H32 InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3 629-62-9 ChEBI:28897 C08388 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- A150001 101 C15H32 629-62-9 True False False 1 1560 1500.0000000000 85 1560 55 55 1500.0000000000 1500.0000000000 0.0000000000 221 4644 0.9545454545 1 22 1500.0000000000 29619.0581023031 55 100 125511.1636363640 False False 129199 131460 132314 138780 120436 128495 124930 83655 131713 103531 122363 137900 82509 135794 108962 136504 135079 128850 148868 137077 117435 128811 124215 122858 133852 148566 138922 138014 132055 111698 114046 134793 136097 129143 115446 128558 137160 136241 130811 124325 128310 127284 129479 132291 129329 99155 107408 91816 125635 131527 123901 130499 129584 131017 104414 1561 1507.8500000000 85 1561 47 39 1507.1200000000 1508.6500000000 1.5300000000 226 11975 1.0000000000 1 1 1507.8500000000 100.0000000000 39 100 226.9487179487 False False 188 227 132 234 219 127 209 306 179 107 299 161 317 390 99 74 231 322 82 153 121 226 266 794 218 170 196 196 108 368 69 382 426 303 68 81 330 323 150 1562 1514.9800000000 85 1562 49 44 1514.1900000000 1515.5300000000 1.3400000000 229 7923 1.0000000000 1 1 1514.9800000000 100.0000000000 44 100 127.0000000000 False False 79 97 60 155 173 101 104 93 85 209 70 73 226 207 90 65 174 179 110 195 111 155 109 112 153 66 126 64 90 120 223 103 138 91 256 165 149 134 124 53 93 118 186 104 1563 1521.9700000000 85 1563 56 55 1521.5500000000 1522.3400000000 0.7900000000 232 4847 3.0000000000 1 1 1521.9700000000 100.0000000000 55 100 946.5454545454 False False 407 650 738 1428 1015 979 1008 139 907 175 1125 1506 126 915 273 903 1091 1359 2015 1264 287 232 148 627 528 1890 950 1615 758 1006 878 1301 344 1163 325 1280 640 1862 1357 1362 787 1215 822 1631 983 551 1340 227 1241 1205 637 846 1296 1707 996 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate 0929c255-892a-4196-b906-54a5d809fa72 Glutamic acid (2TMS) A154002 101 C11H25NO4Si2 True False False 1 1564 1527.5800000000 85 1564 48 48 1527.1700000000 1528.0800000000 0.9100000000 234 4162 0.6896551724 3 29 1527.6400000000 2518.1331068728 48 100 9627.9791666666 False False 5225 8990 3167 14518 12366 8238 4488 7975 12025 17309 7629 8654 2206 15616 21339 3176 4872 6945 8170 5498 15945 10642 14235 10018 9790 5738 13948 6922 14436 5006 10162 3453 5136 14299 16586 7744 13241 6068 19561 12190 8494 4569 3981 4902 8829 11410 18785 7647 1565 1537.1400000000 85 1565 7 7 1536.9700000000 1537.6000000000 0.6300000000 240 6788 0.1818181818 4 11 1537.3200000000 107.7355671569 7 100 95.0000000000 False False 101 235 62 64 57 82 64 1566 1543.1800000000 85 1566 52 49 1542.6800000000 1543.4800000000 0.8000000000 244 5011 29.0000000000 1 1 1543.1800000000 100.0000000000 49 100 251.7959183673 False False 309 393 253 214 260 250 191 340 73 223 280 197 269 183 266 315 223 411 278 227 202 433 226 238 298 184 201 325 265 214 204 147 194 319 220 218 210 211 188 601 283 261 181 198 246 194 191 316 215 19b5ec6a-0881-47a0-8f72-d76dd8efd861 D155405 A155014 101 True False False 1 1567 1552.6800000000 85 1567 50 49 1552.4100000000 1552.9800000000 0.5700000000 248 3964 0.6363636363 9 22 1552.6700000000 507.3686708584 49 100 1188.5918367346 False False 1349 2757 1518 1112 1348 796 1355 1266 959 954 1457 1141 1283 978 626 1141 2677 1433 1561 1492 961 1443 981 1457 1144 1532 1035 1510 1044 1457 1095 1425 760 655 911 1236 700 1147 802 1573 638 82 1060 1369 1453 1128 857 655 928 1568 1564.3700000000 85 1568 59 45 1563.2300000000 1564.9200000000 1.6900000000 253 11175 1.0000000000 1 1 1564.3700000000 100.0000000000 45 100 118.2888888888 False False 151 269 139 102 136 89 114 132 99 110 88 81 116 120 126 255 115 97 102 136 155 145 82 100 93 109 85 92 118 106 129 146 158 87 100 91 125 113 94 91 180 99 58 78 112 1569 1570.4200000000 85 1569 48 48 1570.1100000000 1570.8300000000 0.7200000000 256 114 13.0000000000 1 1 1570.4200000000 100.0000000000 48 100 866.5833333333 False False 381 959 635 668 461 841 1015 1033 552 517 791 773 1201 774 800 1841 572 1970 1435 1065 868 1597 666 652 1091 1104 740 2030 855 819 722 606 670 675 791 1004 732 793 653 1183 490 854 725 317 574 780 609 712 1570 1583.5400000000 85 1570 36 35 1582.8700000000 1584.0100000000 1.1400000000 262 2556 0.6764705882 17 34 1583.4800000000 649.6704170067 35 100 1157.6000000000 False False 1428 2551 130 1054 2008 1850 107 373 299 633 1740 2218 2990 2102 1530 192 1877 2152 203 364 1505 499 2102 82 233 423 559 1209 639 2514 1322 55 2363 980 230 1571 1588.5300000000 85 1571 61 41 1587.9000000000 1589.1800000000 1.2800000000 265 10122 1.0000000000 1 1 1588.5300000000 100.0000000000 41 100 93.3170731707 False False 98 122 90 99 96 69 88 103 93 84 62 120 91 99 128 92 122 72 95 130 138 104 108 64 59 95 87 77 62 71 89 77 64 170 79 87 108 80 101 88 65 1572 1594.3300000000 85 1572 55 47 1593.6100000000 1594.7400000000 1.1300000000 269 5977 1.0000000000 3 3 1594.3300000000 100.0000000000 47 100 176.8510638297 False False 69 157 84 207 184 187 140 141 188 336 131 151 122 238 287 151 118 107 150 120 337 151 234 171 153 132 247 152 176 104 144 278 226 239 150 189 119 286 195 205 153 161 101 122 209 226 184 1573 1599.4500000000 85 1573 49 48 1598.9800000000 1599.9000000000 0.9200000000 272 3907 1.8000000000 5 5 1599.3900000000 100.0000000000 48 100 249.8958333333 False False 145 283 356 259 249 254 165 219 343 280 281 189 190 222 309 194 228 226 186 182 282 248 316 283 236 213 266 212 354 164 236 233 205 282 371 259 341 157 354 282 154 326 222 168 223 250 381 217 1574 1604.1200000000 85 1574 26 17 1603.0500000000 1605.3100000000 2.2600000000 273 14352 1.0000000000 1 1 1604.1200000000 100.0000000000 17 100 74.8235294117 False False 65 65 51 74 77 88 118 56 83 77 58 63 75 78 91 72 81 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 1575 1612.2200000000 85 1575 48 48 1611.9600000000 1612.5700000000 0.6100000000 276 342 0.8461538461 17 52 1612.2600000000 881.1547612124 48 100 2316.2083333333 False False 521 1223 2768 2131 1185 2902 3386 2275 1868 1848 3024 2272 4979 1706 1655 5374 1367 1161 1204 3091 3356 1477 2670 2513 1617 2617 2889 1462 1166 804 3124 843 7096 2789 1330 2211 2127 1897 1103 1432 2994 4324 3996 561 1789 3475 1654 1922 1576 1616.8300000000 85 1576 40 32 1616.1500000000 1617.5400000000 1.3900000000 277 6328 1.0000000000 2 2 1616.7900000000 100.0000000000 32 100 116.9062500000 False False 182 190 90 108 74 114 107 59 121 81 126 116 54 151 148 141 97 142 68 85 97 156 133 68 244 63 127 154 126 140 99 80 1577 1620.4900000000 85 1577 20 18 1620.1900000000 1621.1300000000 0.9400000000 278 7958 1.0000000000 1 1 1620.4900000000 100.0000000000 18 100 85.8333333333 False False 88 82 110 114 105 56 96 123 64 75 138 72 63 82 71 75 75 56 1578 1631.4000000000 85 1578 61 48 1630.3400000000 1632.2200000000 1.8800000000 284 9594 1.0000000000 1 1 1631.4000000000 100.0000000000 48 100 239.7916666666 False False 157 323 227 285 265 459 115 75 238 461 401 107 292 89 128 340 93 218 405 98 249 240 208 165 383 180 118 102 355 243 97 197 75 247 140 102 57 366 343 131 576 654 256 344 308 73 114 411 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 1579 1644.9300000000 85 1579 49 48 1644.5500000000 1645.1900000000 0.6400000000 289 827 0.7111111111 18 45 1644.8600000000 257.6625514906 48 100 870.0416666666 False False 1176 1464 910 606 1057 945 1269 698 538 344 1052 991 1027 482 196 1161 1413 1448 1349 1695 403 915 537 1003 718 1411 496 898 592 1291 1007 941 362 287 517 1105 608 1234 311 1213 137 1044 1024 993 1534 613 257 490 1580 1652.9000000000 85 1580 28 24 1652.3800000000 1653.5300000000 1.1500000000 292 3247 0.3000000000 6 10 1653.0200000000 123.9969753905 24 100 73.7083333333 False False 107 84 76 81 89 65 60 89 90 78 58 76 60 57 79 68 58 74 65 69 79 53 86 68 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 1581 1665.1000000000 85 1581 46 46 1664.6800000000 1665.4000000000 0.7200000000 296 2415 0.8000000000 49 60 1665.0100000000 266.8331353084 46 100 692.5434782608 False False 153 339 763 579 942 583 544 555 720 760 606 954 684 849 1055 299 437 353 693 1057 452 1130 1203 581 584 1023 271 341 192 1163 175 1533 1027 647 720 789 577 610 522 742 1009 809 558 1069 807 398 1582 1681.3000000000 85 1582 63 47 1680.4000000000 1682.0600000000 1.6600000000 304 1753 0.6666666666 2 6 1681.2800000000 186.5358212383 47 100 105.8510638297 False False 97 260 110 108 83 86 98 88 58 123 87 77 104 146 123 78 119 120 86 143 121 82 106 102 88 101 115 114 98 86 97 123 65 105 105 86 99 162 141 121 110 86 90 78 87 112 101 1583 1690.1400000000 85 1583 60 38 1688.8000000000 1691.1900000000 2.3900000000 309 11246 1.0000000000 1 1 1690.1400000000 100.0000000000 38 100 81.1315789473 False False 76 77 81 100 79 82 70 72 62 77 92 78 99 111 66 61 85 143 78 74 68 79 93 96 75 51 80 82 72 84 77 72 120 79 68 76 68 80 1584 1698.7000000000 85 1584 60 54 1698.0900000000 1699.0300000000 0.9400000000 315 3210 2.0000000000 1 1 1698.7000000000 100.0000000000 54 100 203.1481481481 False False 368 580 494 137 166 225 177 115 249 147 144 121 97 220 92 154 213 103 199 135 85 589 219 141 225 174 165 159 216 176 187 196 204 137 231 228 402 217 231 133 188 146 282 138 126 143 165 172 124 248 244 188 226 129 1585 1702.4100000000 85 1585 15 14 1702.0700000000 1702.7600000000 0.6900000000 316 8669 1.0000000000 1 1 1702.4100000000 100.0000000000 14 100 80.3571428571 False False 71 72 54 58 90 114 68 92 87 65 93 70 65 126 1586 1707.8200000000 85 1586 53 53 1707.5700000000 1708.1000000000 0.5300000000 319 3476 2.7500000000 2 4 1707.7800000000 369.6427059574 53 100 976.4339622641 False False 1100 1226 1038 1142 748 803 1068 601 1124 710 839 1188 427 1156 1132 858 1143 949 949 836 887 1129 1057 530 1219 1081 1149 1172 936 982 1135 877 1035 1114 555 1082 1053 587 1100 1158 1145 918 1085 1087 666 884 1150 930 908 993 1123 1076 911 1587 1715.8200000000 85 1587 12 8 1715.6200000000 1716.4100000000 0.7900000000 322 6037 1.0000000000 1 1 1715.8200000000 100.0000000000 8 100 75.1250000000 False False 66 83 83 69 66 87 58 89 c58e0717-cc79-44c4-84ae-5874893a1364 NA A174005 101 True False False 1 1588 1720.5200000000 85 1588 48 46 1719.9800000000 1720.9300000000 0.9500000000 324 3107 0.6666666666 26 30 1720.4500000000 118.6081036753 46 100 206.8913043478 False False 249 145 282 146 243 211 224 330 201 280 262 173 148 103 111 241 249 212 512 97 141 148 415 293 177 222 380 134 239 233 220 84 232 107 196 182 266 91 174 124 162 175 247 163 139 154 1589 1725.4600000000 85 1589 28 23 1725.0000000000 1726.1100000000 1.1100000000 327 1336 2.0000000000 1 2 1725.4000000000 100.0000000000 23 100 105.0869565217 False False 278 92 54 68 91 90 85 163 118 150 181 59 63 149 101 84 94 96 89 67 88 64 93 1590 1737.0300000000 85 1590 55 47 1736.4900000000 1737.5900000000 1.1000000000 331 2620 2.0000000000 1 1 1737.0300000000 100.0000000000 47 100 134.8936170212 False False 128 295 199 130 82 117 126 157 91 131 130 168 148 117 142 160 165 179 141 86 160 161 178 112 135 145 138 118 105 137 164 110 121 98 137 122 98 115 128 102 158 123 140 116 151 81 95 1591 1745.4900000000 85 1591 49 48 1745.1500000000 1745.9700000000 0.8200000000 333 2225 0.2500000000 11 20 1745.4800000000 777.2768407198 48 100 447.3541666666 False False 510 109 529 451 515 468 591 684 469 207 563 584 375 398 334 385 345 502 475 1047 283 354 349 719 530 387 404 763 343 508 599 429 332 606 386 377 367 482 338 468 327 326 397 157 457 487 374 383 1592 1752.6400000000 85 1592 64 50 1751.9500000000 1753.4100000000 1.4600000000 335 8091 1.0000000000 1 1 1752.6400000000 100.0000000000 50 100 127.5800000000 False False 228 417 176 103 126 98 88 129 116 103 121 91 113 112 115 89 149 123 274 77 98 350 94 145 107 86 94 109 118 104 162 102 215 107 74 117 85 75 100 101 108 99 91 133 119 207 85 87 78 81 1593 1756.6600000000 85 1593 44 43 1756.1400000000 1757.0600000000 0.9200000000 337 4561 0.6666666666 1 3 1756.6600000000 296.5711601442 43 100 190.4418604651 False False 247 257 216 193 167 157 265 229 51 260 264 246 110 184 364 306 253 89 63 221 117 212 177 243 137 316 103 223 217 278 102 141 181 131 199 51 228 182 191 177 193 122 126 1594 1765.2200000000 85 1594 64 50 1764.3100000000 1766.0000000000 1.6900000000 339 5208 1.0000000000 1 1 1765.2200000000 100.0000000000 50 100 177.6400000000 False False 67 152 82 213 134 196 104 126 205 220 121 52 162 197 193 429 175 68 107 100 115 126 319 136 280 211 135 158 267 124 189 82 256 66 337 227 218 151 216 114 299 208 236 200 147 93 143 293 285 148 1595 1775.0200000000 85 1595 40 29 1773.9700000000 1775.6300000000 1.6600000000 340 6761 1.0000000000 1 1 1775.0200000000 100.0000000000 29 100 103.1034482758 False False 103 153 93 76 102 166 78 143 117 58 62 105 112 71 79 92 96 141 102 116 140 153 99 77 116 73 91 76 100 1596 1789.5200000000 85 1596 54 48 1789.1600000000 1789.9500000000 0.7900000000 345 6957 0.5000000000 1 4 1789.5200000000 185.0730006341 48 100 250.1875000000 False False 93 167 107 269 189 301 235 269 190 300 239 270 311 310 364 296 96 270 264 199 351 275 339 211 219 202 296 299 340 102 279 108 364 271 228 206 294 223 397 282 307 222 227 98 273 303 304 250 1597 1793.0000000000 85 1597 10 9 1792.5700000000 1793.2400000000 0.6700000000 346 14731 1.0000000000 1 1 1793.0000000000 100.0000000000 9 100 82.5555555555 False False 102 62 79 79 74 112 94 71 70 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- Alkane M000539 101 n- C18H38 InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 593-45-3 ChEBI:32926 C19641 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- A180008 101 C18H38 593-45-3 True False False 1 1598 1800.0000000000 85 1598 55 55 1800.0000000000 1800.0000000000 0.0000000000 347 5030 1.0000000000 1 23 1800.0000000000 15011.9717491186 55 100 204118.5818181820 False False 222413 222369 219588 235804 186957 206225 211446 126789 224034 165071 185036 209910 122862 222919 176521 231642 225038 212314 221582 225704 207156 224701 208874 211188 219226 229872 230049 229627 220259 159767 164489 227423 229722 218964 187997 211070 232012 218812 217625 201500 217483 220514 215160 200367 215623 153120 144706 135927 214351 214620 214961 204566 219078 208359 143130 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 1599 1811.5800000000 85 1599 48 48 1811.3300000000 1812.4500000000 1.1200000000 348 162 0.9237288135 25 118 1811.6000000000 2526.2250635567 48 100 19860.0208333333 False False 18825 19377 19871 17704 19022 17878 19142 19973 20917 25257 19274 17687 19097 18627 29219 19414 19685 19184 19586 20006 25779 20080 20673 19364 18567 18079 17992 19467 17468 19078 17820 19251 25016 18063 20067 19157 17161 19854 24932 19694 20203 18118 19334 19497 19714 19533 22896 16679 1600 1815.5800000000 85 1600 43 40 1813.8500000000 1816.7600000000 2.9100000000 348 163 0.8461538461 9 39 1815.5500000000 1886.9384250163 40 100 14504.2250000000 False False 17090 3117 19153 14126 14906 14004 16999 19431 17433 13909 18023 6820 19663 102 18495 20127 19473 19657 20596 12298 16626 15229 18077 5234 19170 3231 17500 13714 17565 5347 9116 17265 3250 17538 18562 15986 16599 17898 17303 9537 1601 1825.3400000000 85 1601 56 35 1824.1300000000 1826.2100000000 2.0800000000 352 9857 1.0000000000 1 1 1825.3400000000 100.0000000000 35 100 134.3428571428 False False 313 663 194 103 124 129 103 109 95 70 98 90 99 112 91 105 102 216 111 101 148 215 139 71 123 87 104 70 69 95 199 98 75 97 84 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 1602 1839.7700000000 85 1602 47 47 1839.3300000000 1840.1700000000 0.8400000000 358 1898 0.7540983606 27 61 1839.8300000000 615.2760516227 47 100 2067.4468085106 False False 1675 2171 1670 2362 2399 2262 2070 953 1814 3013 2185 2781 2183 1922 2432 2301 2211 1986 1814 1710 2571 2565 3832 1843 2005 2237 2596 1839 2253 2129 1269 1604 1579 1974 2348 2508 1584 1109 2168 1091 2089 2738 670 2593 3056 1255 1751 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 1603 1848.4600000000 85 1603 48 48 1848.1200000000 1848.8600000000 0.7400000000 362 2151 0.8630136986 49 73 1848.4500000000 253.8816309066 48 100 759.5833333333 False False 1081 2569 1196 393 394 523 307 633 323 992 388 253 764 800 710 622 4641 972 432 570 1187 537 484 660 468 430 681 934 179 1123 365 980 1128 401 464 634 512 372 970 576 627 638 343 794 445 649 729 587 1604 1854.6500000000 85 1604 48 48 1854.1700000000 1855.1500000000 0.9800000000 365 2285 1.3000000000 2 10 1854.6600000000 1536.2461911524 48 100 1413.1458333333 False False 1476 3293 1473 1597 1453 1366 1632 1823 915 708 1997 1450 1758 1207 920 1982 760 1914 1679 832 816 2051 1361 1710 1458 1521 1396 1658 1390 1235 1698 1489 678 1554 1217 1658 1310 1610 549 1739 410 1631 1886 1348 1399 1364 664 796 1605 1858.0600000000 85 1605 31 31 1857.7700000000 1858.3900000000 0.6200000000 365 15231 1.0000000000 1 1 1858.0600000000 100.0000000000 31 100 231.0000000000 False False 196 198 121 64 80 97 115 73 2777 141 145 590 95 82 83 78 202 227 149 72 99 95 122 592 64 125 109 81 61 93 135 1606 1866.2000000000 85 1606 55 48 1865.4100000000 1867.0000000000 1.5900000000 370 3833 1.0000000000 4 4 1866.2000000000 100.8573795971 48 100 229.6458333333 False False 188 300 248 145 199 317 216 250 68 127 248 327 213 247 274 314 202 200 291 225 243 251 278 224 458 175 219 227 293 164 189 215 114 277 240 182 292 291 215 149 210 127 150 269 339 301 201 131 1607 1874.7300000000 85 1607 49 47 1874.3300000000 1875.2300000000 0.9000000000 372 763 3.0000000000 1 2 1874.6600000000 109.8422176880 47 100 518.0851063829 False False 862 1595 797 303 274 279 324 446 172 443 323 254 481 391 355 427 2764 1531 325 609 381 317 577 229 260 407 1087 230 764 242 714 600 230 306 382 343 274 511 300 340 421 223 821 363 366 414 293 1608 1882.9700000000 85 1608 9 9 1882.5600000000 1883.1500000000 0.5900000000 373 9111 1.0000000000 1 1 1882.9700000000 100.0000000000 9 100 70.3333333333 False False 70 86 65 54 68 104 63 67 56 1609 1883.6800000000 85 1609 11 11 1883.4700000000 1883.9400000000 0.4700000000 373 3159 1.0000000000 1 1 1883.6800000000 100.0000000000 11 100 78.3636363636 False False 67 83 91 104 81 60 74 73 98 74 57 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane Alkane M000543 101 n- C19H40 InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 ChEBI:32927 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane A190001 101 C19H40 True False False 1 1610 1900.0000000000 85 1610 55 55 1900.0000000000 1900.0000000000 0.0000000000 382 5279 1.0000000000 1 34 1900.0000000000 15050.7696864882 55 100 212193.8363636360 False False 234855 230265 221572 238246 203308 219987 207389 127214 227718 183063 196626 224577 116363 235315 193347 225023 232866 218560 227927 226355 221167 233731 228597 220126 229161 239416 231034 238270 224815 163756 174366 231322 227700 228419 210930 222704 246786 223131 217618 213343 235578 222958 226519 212358 223744 167988 154144 135588 215828 216164 228451 217369 225913 213632 157459 1611 1912.6800000000 85 1611 50 48 1912.3300000000 1913.3100000000 0.9800000000 386 5309 0.3636363636 2 11 1912.5700000000 698.3614609411 48 100 835.2916666666 False False 278 678 1007 751 847 848 736 1055 804 946 1155 639 893 939 894 1416 675 1367 961 621 1004 1298 995 779 659 853 962 1066 834 219 820 258 951 937 673 792 733 679 948 1204 518 782 1133 529 750 935 782 491 1612 1916.6000000000 85 1612 14 14 1916.4200000000 1917.1500000000 0.7300000000 387 2751 2.0000000000 1 1 1916.6000000000 100.0000000000 14 100 514.2142857142 False False 1084 2234 162 91 606 130 72 76 104 869 1000 66 83 622 1613 1929.7100000000 85 1613 55 48 1928.6800000000 1930.2400000000 1.5600000000 391 3218 11.0000000000 1 1 1929.7100000000 100.0000000000 48 100 456.3125000000 False False 275 494 378 430 535 431 467 334 375 657 449 436 533 586 510 508 344 387 369 697 547 499 534 584 520 417 418 478 545 454 465 198 399 345 545 405 505 301 463 446 431 473 619 119 480 653 409 456 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 1614 1939.9200000000 85 1614 48 48 1939.2500000000 1940.4500000000 1.2000000000 397 1378 0.7956204379 35 137 1939.9200000000 2724.1164947235 48 100 13553.1666666667 False False 15618 22463 12925 10949 13114 12840 17490 19821 7697 4983 15056 13473 18321 10008 4155 23899 12248 22415 21457 26502 4940 22688 8238 14720 15820 20830 9197 21663 10861 14348 11392 13849 4074 9034 11499 17040 11040 18549 3874 20828 3063 13475 13950 13494 14461 8420 3222 10549 1615 1946.1700000000 85 1615 23 19 1945.1800000000 1946.8400000000 1.6600000000 399 394 0.2978723404 18 47 1946.0800000000 638.2667639630 19 100 363.2631578947 False False 819 1738 456 70 135 60 82 683 253 75 88 637 628 68 92 88 90 763 77 1616 1954.6800000000 85 1616 60 55 1954.0700000000 1955.2800000000 1.2100000000 400 4977 2.0000000000 1 1 1954.6800000000 100.0000000000 55 100 301.1818181818 False False 328 318 359 182 321 259 277 153 351 218 214 278 104 298 194 300 299 298 396 351 189 397 281 311 301 322 361 703 352 269 360 276 241 351 362 344 361 298 244 290 335 365 339 276 380 235 285 175 419 238 153 446 291 255 262 1617 1961.5100000000 85 1617 59 39 1960.6700000000 1962.5700000000 1.9000000000 403 5481 1.0000000000 1 1 1961.5100000000 100.0000000000 39 100 103.5641025641 False False 167 229 234 84 87 122 163 83 101 73 137 82 174 128 69 66 87 115 72 105 71 66 83 145 79 83 84 133 67 71 71 76 89 83 78 81 72 125 104 1618 1977.1800000000 85 1618 56 48 1976.5300000000 1977.8500000000 1.3200000000 407 133 2.5000000000 1 4 1977.1600000000 108.3591764699 48 100 212.3958333333 False False 151 307 188 208 208 226 175 232 149 244 242 242 261 216 258 311 183 221 190 84 258 298 221 268 202 198 264 218 188 148 204 130 225 203 192 283 229 167 238 256 105 209 240 203 199 256 149 148 1619 1986.6400000000 85 1619 50 48 1986.3300000000 1987.2400000000 0.9100000000 411 725 5.0000000000 1 1 1986.6400000000 100.0000000000 48 100 255.7083333333 False False 298 622 302 215 239 199 300 376 117 72 281 146 340 155 65 471 310 521 383 564 89 495 116 273 275 360 176 375 159 307 248 312 76 146 209 308 174 261 74 348 75 248 218 294 267 198 64 153 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 1620 1997.4100000000 85 1620 47 47 1996.8700000000 1997.9500000000 1.0800000000 413 453 0.8606557377 55 122 1997.3900000000 510.1948234224 47 100 2179.4680851063 False False 3606 5227 1587 1856 1956 2542 2660 860 1821 3012 2137 2196 1521 1902 2433 4707 2609 2142 514 2115 3618 1818 3009 1462 2101 1783 3141 2124 2294 1664 2181 1884 1273 1664 1963 1745 1757 1967 2475 966 1940 2524 3086 2049 1716 1545 1283 1621 2003.5700000000 85 1621 75 55 2002.5400000000 2004.6900000000 2.1500000000 414 11419 1.0000000000 1 1 2003.5700000000 100.0000000000 55 100 137.1818181818 False False 168 106 113 194 94 84 131 94 162 148 171 156 119 164 128 179 185 146 133 100 164 110 169 81 162 117 110 173 129 103 118 143 77 138 148 154 159 151 186 120 202 157 159 126 134 140 93 105 151 111 128 145 161 129 117 1622 2010.0700000000 85 1622 65 48 2009.3400000000 2010.9700000000 1.6300000000 418 12794 1.0000000000 1 1 2010.0700000000 100.0000000000 48 100 177.8125000000 False False 128 122 171 128 110 148 113 59 145 608 116 132 127 128 121 118 574 88 120 166 88 191 257 120 160 187 175 181 127 73 170 111 258 333 125 134 174 128 204 769 120 82 83 67 129 187 416 64 1623 2026.2100000000 85 1623 14 13 2025.3200000000 2026.9100000000 1.5900000000 423 8978 1.0000000000 1 1 2026.2100000000 100.0000000000 13 100 92.4615384615 False False 57 63 84 72 77 68 385 75 58 63 63 65 72 1624 2044.2600000000 85 1624 58 55 2043.5800000000 2044.9100000000 1.3300000000 429 2885 1.0000000000 1 1 2044.2600000000 100.0000000000 55 100 264.6181818181 False False 150 168 268 241 232 275 203 199 249 342 237 318 177 266 193 247 254 235 344 160 311 183 233 232 235 254 170 1213 266 258 241 266 237 275 248 282 260 200 284 262 224 251 277 308 233 351 314 186 230 262 228 253 227 254 288 1625 2061.7000000000 85 1625 14 12 2061.0600000000 2062.1900000000 1.1300000000 435 3241 1.5000000000 1 2 2061.6100000000 100.0000000000 12 100 85.3333333333 False False 68 95 92 63 65 120 87 105 99 97 63 70 1626 2070.8200000000 85 1626 48 48 2070.4600000000 2071.1600000000 0.7000000000 438 2804 0.8369565217 29 92 2070.8100000000 558.3997189794 48 100 1264.8750000000 False False 1113 2284 1256 1328 1344 1145 1469 1425 955 1174 1385 1204 1475 1339 921 1748 1141 1502 1442 1546 948 1518 1406 1682 1052 1336 1409 1513 1360 879 1291 1178 793 1080 1229 1389 1197 1113 890 1699 723 1170 1281 1032 1273 1110 925 1042 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 1627 2078.5300000000 85 1627 48 48 2077.9400000000 2079.0200000000 1.0800000000 441 3994 0.8066298342 55 181 2078.5000000000 1793.5256753939 48 100 6745.8750000000 False False 3947 8262 3793 6473 6373 6589 9055 7539 6119 5782 6270 7329 8627 7553 5148 9404 3751 8615 9261 9443 5569 8959 6236 7623 8350 8305 6648 10697 6953 4880 6559 3464 4989 5899 7532 8278 7339 7113 5307 9018 3613 7270 6467 3465 6284 6425 4304 6923 1628 2089.8500000000 85 1628 48 48 2089.2100000000 2090.1700000000 0.9600000000 445 928 9.0000000000 1 1 2089.8500000000 100.0000000000 48 100 444.5416666666 False False 569 1345 551 431 373 409 457 501 261 392 467 377 415 420 422 454 755 462 523 323 316 494 395 492 411 457 393 502 350 515 453 467 401 351 409 438 445 378 428 430 295 409 408 360 363 391 363 317 1629 2112.7000000000 85 1629 14 11 2112.2200000000 2113.0800000000 0.8600000000 450 12113 1.0000000000 1 1 2112.7000000000 100.0000000000 11 100 64.4545454545 False False 53 69 67 58 58 73 65 54 61 55 96 1630 2130.2300000000 85 1630 48 48 2129.8400000000 2130.7700000000 0.9300000000 456 2680 38.0000000000 1 1 2130.2300000000 100.0000000000 48 100 529.8750000000 False False 569 556 571 516 496 504 498 572 520 523 552 554 572 540 485 531 638 595 531 573 532 748 578 532 448 528 517 611 578 440 490 541 421 475 517 583 567 566 513 593 352 532 474 479 502 539 446 436 1631 2136.7600000000 85 1631 48 48 2136.2400000000 2137.3200000000 1.0800000000 457 1624 0.9180327868 22 61 2136.8000000000 491.4428165955 48 100 23088.9375000000 False False 24247 16317 22976 25187 23969 24230 22627 23625 23119 23758 23485 24070 23680 23662 25310 21603 22247 22095 22041 19457 24483 22813 24363 22065 23050 22823 22885 22180 23893 22062 23544 25521 22119 24789 24991 24375 24668 23732 23555 21152 16152 23975 23127 22117 25864 24115 23249 22902 1632 2138.2300000000 85 1632 8 8 2137.9700000000 2138.5500000000 0.5800000000 458 4912 0.3000000000 4 10 2138.2600000000 362.9765781810 8 100 16884.5000000000 False False 16528 18750 18139 11958 18299 16745 18712 15945 1633 2150.8300000000 85 1633 67 54 2150.0100000000 2151.4900000000 1.4800000000 462 7164 1.0000000000 1 1 2150.8300000000 100.0000000000 54 100 206.2777777777 False False 209 230 226 216 225 252 219 68 227 122 146 153 73 182 114 209 262 182 208 232 73 267 258 186 250 204 264 615 275 164 242 173 256 212 182 204 250 152 184 218 222 226 189 200 241 129 176 201 201 158 240 188 197 187 1634 2165.4500000000 85 1634 15 12 2164.8800000000 2165.6900000000 0.8100000000 466 13802 1.0000000000 1 1 2165.4500000000 100.0000000000 12 100 76.0000000000 False False 72 56 75 65 98 92 60 74 62 99 68 91 1635 2173.2800000000 85 1635 50 36 2172.5700000000 2174.3500000000 1.7800000000 467 15090 1.0000000000 1 1 2173.2800000000 100.0000000000 36 100 77.7777777777 False False 72 88 77 87 71 63 69 71 82 74 62 84 69 79 73 64 81 77 104 88 72 86 69 87 94 76 72 83 92 51 82 64 95 100 73 69 1636 2187.6200000000 85 1636 96 55 2186.5400000000 2188.6900000000 2.1500000000 470 11418 1.0000000000 1 1 2187.6200000000 100.0000000000 55 100 119.9818181818 False False 114 147 96 151 120 108 87 67 119 113 120 154 54 123 171 123 91 161 94 188 210 117 75 147 103 79 137 116 86 86 82 184 126 186 124 108 145 111 107 116 127 127 101 133 156 103 80 87 207 138 142 88 99 91 74 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 1637 2200.0000000000 85 1637 55 55 2200.0000000000 2200.0000000000 0.0000000000 475 2785 0.9333333333 1 45 2200.0000000000 36582.8525524567 55 100 207609.1818181820 False False 224213 203045 209394 226951 203594 222132 212499 120658 221755 184651 206920 225098 116453 233406 190289 230397 227766 212302 217248 215678 207796 218868 219593 229164 214698 222473 231229 231584 217593 170837 180415 233923 233981 225189 205015 222022 243165 221133 216903 211736 222950 223079 217920 208444 207159 154706 147141 128625 213766 214708 218476 201992 223295 212508 161970 1638 2216.6100000000 85 1638 40 31 2215.6400000000 2217.5100000000 1.8700000000 477 8981 1.0000000000 1 1 2216.6100000000 100.0000000000 31 100 96.8709677419 False False 76 124 109 97 85 103 68 137 140 143 111 146 98 135 69 103 96 104 85 75 95 89 68 69 77 81 68 61 115 106 70 1639 2223.0900000000 85 1639 8 7 2222.7500000000 2223.5800000000 0.8300000000 478 3285 1.0000000000 1 1 2223.0900000000 100.0000000000 7 100 76.0000000000 False False 76 66 83 110 68 64 65 cd7993ea-ad14-452a-a907-33376cc98790 Stearic acid Acid (Fatty acid trimethylsilyl ester) M000485 101 n- C18H36O2 InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) 57-11-4 ChEBI:28842 C01530 stearic acid f634c736-39e8-4323-8155-fa3cc26ac9e3 Octadecanoic acid (1TMS) A225002 101 C21H44O2Si True False False 1 1640 2240.6300000000 85 1640 7 7 2240.3200000000 2240.7400000000 0.4200000000 483 3269 1.0000000000 11 11 2240.9800000000 100.0000000000 7 100 495.2857142857 False False 413 524 413 569 596 508 444 1641 2242.9500000000 85 1641 46 46 2242.2500000000 2243.2900000000 1.0400000000 483 13063 1.0000000000 1 1 2242.9500000000 100.0000000000 46 100 1428.2173913043 False False 1396 1827 1360 1258 1371 1729 1930 1208 1733 1519 1316 1275 1386 1363 1772 1446 1691 1513 1684 1660 1669 1309 1005 1574 1431 1164 1479 1070 1488 1275 1523 1276 1429 1322 1285 1573 1440 1559 1136 1298 1312 1289 1382 1538 1167 1268 1642 2255.8000000000 85 1642 13 11 2255.2900000000 2256.3300000000 1.0400000000 488 8606 0.6666666666 2 3 2255.8000000000 100.0000000000 11 100 75.6363636363 False False 82 123 52 70 65 84 52 80 83 68 73 1643 2263.0400000000 85 1643 47 36 2262.0800000000 2264.4500000000 2.3700000000 490 10725 1.0000000000 1 1 2263.0400000000 100.0000000000 36 100 89.4166666666 False False 77 111 89 75 76 96 132 67 57 92 133 83 129 117 115 89 90 97 79 132 78 109 103 64 74 111 72 75 63 61 86 72 79 83 88 65 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 1644 2278.2200000000 85 1644 48 48 2277.5000000000 2278.7400000000 1.2400000000 492 1494 0.8173913043 21 115 2278.2100000000 2855.6842237362 48 100 17108.6666666667 False False 14615 16587 17058 17524 18157 16708 18352 18354 16797 17944 19642 17015 17528 16301 15228 18266 18625 18397 18011 18786 14884 19695 18422 20229 16013 19009 18658 19284 17287 13068 18501 14981 14798 17913 16368 18238 17906 17246 14605 18687 11219 17632 18087 12683 17594 17260 14966 16088 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 1645 2283.8400000000 85 1645 47 47 2283.0400000000 2284.3900000000 1.3500000000 493 2494 0.6338028169 42 71 2283.7700000000 382.0564600711 47 100 1150.4042553191 False False 972 955 1051 1174 1233 1546 1252 1065 1115 1321 1113 1187 1041 924 1600 1179 1398 1420 1756 930 1482 1093 1523 1027 1353 1267 1306 944 701 1301 849 957 1132 1068 1221 1203 930 908 1435 634 1243 1235 854 899 1253 1035 984 202e4ec3-8441-447c-9298-cec00ed974f5 D230150 A230012 101 True False False 1 1646 2293.7000000000 85 1646 56 48 2292.8200000000 2294.2900000000 1.4700000000 499 3876 0.6666666666 20 21 2293.6100000000 119.7761959947 48 100 226.6250000000 False False 167 394 172 222 240 182 253 185 209 181 273 247 253 243 133 288 191 256 266 328 170 282 226 276 211 253 215 273 238 149 220 133 175 220 243 232 259 208 195 303 146 270 265 193 229 210 183 218 1647 2300.7300000000 85 1647 29 22 2299.9300000000 2301.8000000000 1.8700000000 500 5336 1.0000000000 1 1 2300.7300000000 100.0000000000 22 100 81.6818181818 False False 82 85 67 101 105 95 64 94 55 87 64 87 54 103 98 132 70 58 78 53 84 81 1648 2316.0600000000 85 1648 16 11 2315.4500000000 2316.9100000000 1.4600000000 503 7034 1.0000000000 1 1 2316.0600000000 100.0000000000 11 100 81.0000000000 False False 63 94 52 86 110 64 64 67 79 106 106 1649 2326.5700000000 85 1649 51 42 2325.6000000000 2327.1200000000 1.5200000000 505 11 9.0000000000 1 1 2326.5700000000 100.0000000000 42 100 263.1666666666 False False 390 223 74 112 277 112 791 442 281 179 829 114 426 363 129 139 618 98 145 213 190 138 641 130 345 316 158 783 130 151 100 102 57 137 93 85 225 339 101 214 598 65 1650 2342.4300000000 85 1650 45 33 2341.3600000000 2343.4600000000 2.1000000000 512 15080 1.0000000000 1 1 2342.4300000000 100.0000000000 33 100 75.3333333333 False False 66 67 60 63 67 62 76 65 61 56 93 92 82 95 97 68 109 72 83 73 75 83 56 89 59 80 84 79 97 74 63 72 68 1651 2352.0000000000 85 1651 48 48 2351.5200000000 2352.4400000000 0.9200000000 514 3649 4.3333333333 1 9 2351.9600000000 229.5649796421 48 100 569.5416666666 False False 871 1776 1611 391 547 387 540 529 492 417 654 388 437 446 247 475 1517 396 574 618 495 605 566 728 340 507 514 578 350 835 414 900 339 368 410 428 490 394 475 573 313 498 498 800 309 594 364 340 1652 2402.2300000000 85 1652 114 54 2400.5400000000 2404.4100000000 3.8700000000 525 12780 1.0000000000 1 1 2402.2300000000 100.0000000000 54 100 118.5740740740 False False 102 154 181 127 134 91 156 69 133 77 90 151 127 157 102 81 143 98 186 162 88 179 154 140 123 123 80 98 88 128 113 117 143 109 158 112 82 134 113 115 118 84 82 115 90 79 72 172 113 183 83 108 102 84 1653 2414.7600000000 85 1653 66 41 2413.6900000000 2415.7700000000 2.0800000000 530 8906 1.0000000000 1 1 2414.7600000000 100.0000000000 41 100 78.5853658536 False False 91 109 57 72 61 73 69 77 70 79 83 67 80 56 70 75 96 76 60 75 168 64 76 82 97 92 73 92 78 68 90 83 83 61 85 60 64 79 64 92 75 1654 2450.4900000000 85 1654 42 30 2449.4600000000 2451.2200000000 1.7600000000 537 2380 5.0000000000 1 1 2450.4900000000 100.0000000000 30 100 117.8000000000 False False 118 122 155 172 103 134 171 117 122 126 149 93 60 61 108 115 125 115 105 83 70 216 106 75 75 138 151 98 169 82 1655 2464.1500000000 85 1655 73 45 2462.8600000000 2465.2400000000 2.3800000000 542 6302 1.0000000000 1 1 2464.1500000000 100.0000000000 45 100 103.9111111111 False False 127 141 85 64 93 141 112 144 83 111 147 67 102 75 156 107 98 76 114 116 142 97 59 127 128 90 84 152 108 113 74 111 130 142 67 97 149 69 56 76 84 63 103 100 96 1656 2548.1400000000 85 1656 32 20 2546.8000000000 2549.2700000000 2.4700000000 555 13062 1.0000000000 1 1 2548.1400000000 100.0000000000 20 100 73.8000000000 False False 82 72 70 65 74 75 55 71 75 73 66 100 80 77 65 73 81 77 73 72 1657 2564.6700000000 85 1657 56 37 2563.3800000000 2566.4800000000 3.1000000000 559 14374 1.0000000000 1 1 2564.6700000000 100.0000000000 37 100 81.3513513513 False False 99 133 98 77 78 69 102 64 80 77 95 71 108 65 101 61 72 57 93 96 90 77 66 84 62 65 78 87 63 90 77 91 77 78 85 89 55 1658 2576.9000000000 85 1658 32 24 2576.0300000000 2577.8900000000 1.8600000000 561 2083 5.0000000000 1 1 2576.9000000000 100.0000000000 24 100 103.1666666666 False False 151 98 88 105 119 162 66 119 142 57 93 129 165 72 76 82 71 91 103 79 76 106 141 85 1659 2601.8000000000 85 1659 64 55 2601.0400000000 2602.7400000000 1.7000000000 566 12010 1.0000000000 1 1 2601.8000000000 100.0000000000 55 100 163.7818181818 False False 179 182 205 193 130 196 156 91 189 209 134 164 93 180 95 145 150 138 239 133 112 209 179 100 162 225 203 179 186 110 128 217 174 141 192 185 210 181 224 106 198 209 226 126 154 200 150 110 145 115 129 163 179 201 79 1660 2616.6100000000 85 1660 47 47 2615.9800000000 2617.0900000000 1.1100000000 569 1166 38.5000000000 1 2 2616.6100000000 976.0278673428 47 100 10318.2127659574 False False 9893 9567 10159 9317 10511 9236 9596 10385 11444 12133 9092 10496 10272 10829 12708 9927 9985 10266 9750 10334 11033 10358 10291 10211 8996 9431 9961 10350 11622 9875 9614 10097 12793 11177 9920 10301 9102 10118 11553 9874 9638 9961 10063 10693 9674 12185 10165 1661 2620.2100000000 85 1661 25 25 2619.1700000000 2620.8800000000 1.7100000000 569 1176 7.0000000000 1 1 2620.2100000000 100.0000000000 25 100 6709.0000000000 False False 7824 6097 2803 8168 9485 7860 5876 6264 10586 8219 6463 4906 8325 3789 1437 11391 7615 3882 8253 8817 4794 5275 3340 10460 5796 1662 2621.6600000000 85 1662 18 18 2621.3400000000 2622.4700000000 1.1300000000 569 1110 0.8181818181 12 44 2621.6300000000 1191.9874082662 18 100 8752.3333333333 False False 2913 9470 9464 9151 10352 2115 9338 8749 10253 10296 10356 7714 9280 8857 9687 10597 9201 9749 1663 2657.3500000000 85 1663 53 34 2656.4100000000 2659.0400000000 2.6300000000 580 3418 2.0000000000 1 1 2657.3500000000 100.0000000000 34 100 97.8235294117 False False 107 187 114 81 127 86 116 83 74 102 128 91 100 134 67 82 95 71 106 83 74 85 114 86 64 68 95 89 121 85 89 161 83 78 1664 2661.0100000000 85 1664 45 40 2660.2900000000 2662.4100000000 2.1200000000 581 12012 1.0000000000 1 1 2661.0100000000 100.0000000000 40 100 120.8500000000 False False 65 172 52 60 110 107 293 101 143 144 119 149 104 92 80 199 204 74 71 73 254 163 76 178 83 53 80 99 146 71 134 65 69 317 90 123 71 92 169 89 1665 2684.4500000000 85 1665 62 48 2683.8800000000 2685.2500000000 1.3700000000 588 6296 1.0000000000 1 2 2684.4600000000 100.4290841018 48 100 201.7916666666 False False 244 283 230 150 237 184 250 220 149 134 199 66 216 233 108 293 191 318 262 209 306 137 223 186 212 167 223 193 194 126 236 266 189 200 151 164 198 135 276 122 191 208 151 174 347 163 220 152 1666 2694.2900000000 85 1666 31 23 2693.5200000000 2694.9400000000 1.4200000000 591 951 2.0000000000 1 1 2694.2900000000 100.0000000000 23 100 111.5217391304 False False 131 146 123 87 109 108 115 163 105 84 131 127 136 87 87 85 157 62 76 78 104 112 152 1667 2697.6300000000 85 1667 11 10 2697.2600000000 2698.3300000000 1.0700000000 593 13301 1.0000000000 1 1 2697.6300000000 100.0000000000 10 100 75.2000000000 False False 74 100 53 56 67 87 112 61 80 62 1668 2707.9600000000 85 1668 83 55 2706.3300000000 2708.8100000000 2.4800000000 595 6635 1.0000000000 1 1 2707.9600000000 100.0000000000 55 100 160.4000000000 False False 169 119 145 176 170 84 90 97 202 169 165 160 108 206 159 148 124 180 154 167 193 112 110 176 158 154 207 490 148 115 200 191 145 168 128 153 159 144 192 147 152 190 132 139 134 221 72 283 128 170 122 161 134 165 137 1669 2719.8200000000 85 1669 62 48 2718.9100000000 2720.9400000000 2.0300000000 598 968 1.2500000000 1 8 2719.9000000000 122.3834619840 48 100 199.4791666666 False False 159 289 119 232 189 221 209 279 185 182 272 229 236 224 112 273 97 203 218 256 134 237 237 226 273 190 201 214 205 200 175 126 129 160 234 236 210 155 134 252 104 213 196 101 228 225 167 229 1670 2731.3400000000 85 1670 54 43 2730.5400000000 2732.3000000000 1.7600000000 600 2462 0.3000000000 7 10 2731.3400000000 106.7791415829 43 100 148.0232558139 False False 144 255 147 125 153 120 159 215 187 126 192 84 60 207 215 236 222 199 94 263 98 109 141 193 103 112 111 161 124 187 57 128 94 196 103 138 186 101 197 140 99 90 94 1671 2786.3400000000 85 1671 56 55 2785.7000000000 2786.9600000000 1.2600000000 615 613 0.5714285714 5 7 2786.3400000000 108.1510881859 55 100 355.4727272727 False False 359 242 365 425 340 404 302 202 409 509 347 327 202 390 228 446 423 310 460 252 255 352 328 301 438 416 467 429 426 341 320 413 398 306 307 343 388 489 414 363 337 435 484 359 265 487 253 195 256 257 311 389 484 339 264 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- Alkane M000563 101 n- C28H58 InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 630-02-4 ChEBI:32943 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- A280001 101 C28H58 630-02-4 True False False 1 1672 2800.0000000000 85 1672 55 55 2800.0000000000 2800.0000000000 0.0000000000 617 4134 0.8214285714 1 28 2800.0000000000 6408.8413514471 55 100 64804.4545454546 False False 74323 59903 77863 70706 55666 70026 58497 40180 73469 69691 62921 58066 35631 75305 50804 72402 76476 61406 73178 57879 56203 73909 69558 63362 73487 75294 71038 74184 77430 56174 52701 72704 73890 59923 59933 65622 78995 69834 71069 61257 69734 74868 75995 59758 52137 66490 49447 43451 56049 59843 54976 71114 76443 68226 54755 1673 2817.9200000000 85 1673 10 8 2817.5200000000 2818.4900000000 0.9700000000 620 10332 1.0000000000 1 1 2817.9200000000 100.0000000000 8 100 92.1250000000 False False 70 142 79 81 99 81 63 122 1674 2868.8900000000 85 1674 7 7 2868.4800000000 2869.2000000000 0.7200000000 637 14035 1.0000000000 1 1 2868.8900000000 100.0000000000 7 100 74.8571428571 False False 80 70 54 84 53 107 76 1675 2903.7100000000 85 1675 62 44 2902.8500000000 2905.2500000000 2.4000000000 644 7426 1.0000000000 1 1 2903.7100000000 100.0000000000 44 100 100.1818181818 False False 96 124 108 92 96 133 68 56 86 87 108 66 93 74 80 116 81 146 61 148 223 129 80 103 136 68 71 112 86 131 131 67 90 86 132 91 67 136 71 83 88 104 139 65 1676 2927.5300000000 85 1676 19 13 2926.6600000000 2928.1700000000 1.5100000000 648 5838 1.0000000000 1 1 2927.5300000000 100.0000000000 13 100 75.6923076923 False False 116 84 65 75 81 59 81 67 81 69 76 76 54 1677 3005.5400000000 85 1677 66 55 3004.3100000000 3007.0000000000 2.6900000000 660 9988 1.0000000000 1 1 3005.5400000000 100.0000000000 55 100 172.7272727272 False False 220 112 230 159 151 167 141 92 184 238 146 126 90 217 75 216 202 132 218 100 148 245 206 118 253 178 178 316 230 116 137 213 235 158 127 170 200 162 224 141 216 240 189 145 137 296 121 91 128 98 114 184 202 229 139 1678 3071.9600000000 85 1678 60 47 3070.7900000000 3072.9100000000 2.1200000000 670 2115 0.0975609756 7 41 3071.9000000000 283.5037976702 47 100 141.3829787234 False False 108 318 248 87 85 153 121 213 76 110 171 97 138 77 150 98 221 187 121 184 116 179 115 261 105 100 142 179 82 140 156 191 113 176 82 146 138 193 116 117 91 122 82 174 176 115 75 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- Alkane M000567 101 n- C32H66 InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3 544-85-4 ChEBI:36020 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- A320001 101 C32H66 544-85-4 True False False 1 1679 3200.0000000000 85 1679 55 55 3200.0000000000 3200.0000000000 0.0000000000 712 5153 0.7500000000 1 16 3200.0000000000 1955.3378708598 55 100 16814.9818181818 False False 18461 9325 27682 16444 10555 23970 11509 5430 25693 26009 11634 9825 5774 18964 7990 17627 21150 9760 23629 9849 8823 24964 23749 11141 28024 18711 18289 17972 27495 10362 10346 21208 21420 10489 10811 18955 18324 21164 31784 10284 19480 21702 30975 13169 8336 23897 7662 6450 8981 9711 8489 29474 24717 26594 9592 1680 3323.7100000000 85 1680 54 47 3323.0000000000 3324.6300000000 1.6300000000 754 2903 0.1025641025 1 39 3323.7000000000 445.0450524438 47 100 224.1276595744 False False 226 311 297 195 180 229 205 429 121 171 176 200 286 153 357 176 346 275 236 419 162 203 123 190 101 151 213 176 131 180 163 225 214 274 160 333 251 471 136 171 177 144 134 392 270 292 109 1681 3600.0000000000 85 1681 55 55 3600.0000000000 3600.0000000000 0.0000000000 805 14634 1.0000000000 1 1 3600.0000000000 100.0000000000 55 100 1705.0727272727 False False 1751 1008 2478 1652 1265 2088 1049 1107 2416 2496 1294 1085 876 1523 1068 1677 2017 1361 2294 1128 1367 2106 1885 1482 2538 1775 1896 1579 2291 1063 1413 1918 1956 1342 1314 1512 1682 1718 3131 1492 1749 1726 3107 1276 1334 2323 1185 1299 1215 1202 1204 3337 2026 2599 1104 1682 956.4400000000 86 1682 44 30 955.2400000000 957.3600000000 2.1200000000 1 13374 1.0000000000 1 1 956.4400000000 100.0000000000 30 100 131.1000000000 False False 126 68 107 199 202 262 100 70 107 227 94 76 150 101 105 156 70 93 130 96 107 136 55 169 138 148 148 56 166 271 1683 960.1300000000 86 1683 55 55 959.6500000000 961.1000000000 1.4500000000 3 6701 1.0000000000 1 1 960.1300000000 100.0000000000 55 100 1194.2909090909 False False 1849 2631 5516 1026 648 1191 957 963 988 1125 1031 1075 977 936 958 819 1203 1046 1291 749 737 3837 870 831 1113 1113 1045 1012 1065 929 1033 706 1061 998 1373 1119 1968 1143 903 1089 883 1010 1164 592 841 1058 704 880 918 932 1816 1003 978 1053 930 1684 965.2000000000 86 1684 55 55 964.8600000000 965.8500000000 0.9900000000 7 4652 1.0000000000 1 1 965.2000000000 100.0000000000 55 100 382.8363636363 False False 474 182 172 424 294 558 400 256 453 485 353 310 263 447 370 523 451 197 481 409 409 482 426 311 440 415 435 347 391 135 407 473 451 286 353 521 439 479 396 348 485 456 405 293 345 450 305 143 372 395 270 485 398 408 400 1685 970.2300000000 86 1685 49 48 969.7900000000 971.3200000000 1.5300000000 8 7286 2.0000000000 1 1 970.2300000000 100.0000000000 48 100 905.1875000000 False False 998 730 269 1110 887 426 774 1167 1493 555 862 777 845 869 1015 61 863 1166 1153 989 1240 884 1012 967 1155 1034 1189 802 336 1119 1145 913 961 441 1007 887 1135 1119 1109 845 869 1005 514 731 933 991 1044 1053 1686 972.0500000000 86 1686 9 8 971.6300000000 972.3000000000 0.6700000000 8 7754 1.0000000000 1 1 972.0500000000 100.0000000000 8 100 202.0000000000 False False 135 144 105 411 295 134 123 269 1687 975.5400000000 86 1687 75 48 974.1100000000 976.8500000000 2.7400000000 9 11669 1.0000000000 1 1 975.5400000000 100.0000000000 48 100 144.4791666666 False False 130 184 145 99 243 183 200 80 61 67 193 195 135 127 138 52 127 165 211 140 62 216 231 132 84 127 88 166 218 206 122 163 110 221 72 124 138 231 167 112 82 108 145 168 224 95 59 189 1688 979.5400000000 86 1688 70 52 978.0200000000 980.5500000000 2.5300000000 9 10291 1.0000000000 1 1 979.5400000000 100.0000000000 52 100 214.5192307692 False False 243 188 254 173 81 234 125 532 164 489 52 162 252 425 180 184 57 139 214 572 283 226 65 269 112 201 150 257 93 234 227 195 148 155 197 188 128 198 202 204 182 122 576 154 216 159 168 417 135 216 210 148 1689 983.0700000000 86 1689 65 43 981.1600000000 984.5400000000 3.3800000000 9 14063 1.0000000000 1 1 983.0700000000 100.0000000000 43 100 113.0465116279 False False 80 169 75 128 194 129 83 152 119 154 71 184 101 98 115 145 81 96 167 100 109 66 121 65 125 158 92 76 116 121 84 119 118 109 85 74 77 154 180 73 88 109 101 1690 987.7500000000 86 1690 57 31 986.3300000000 989.2100000000 2.8800000000 11 7440 1.0000000000 1 1 987.7500000000 100.0000000000 31 100 76.8387096774 False False 69 99 72 89 69 81 80 78 63 93 98 64 81 64 80 62 75 69 79 75 72 98 74 83 59 62 73 88 100 55 78 1691 991.4500000000 86 1691 11 10 990.9900000000 991.7900000000 0.8000000000 13 5858 1.0000000000 1 1 991.4500000000 100.0000000000 10 100 73.5000000000 False False 73 59 60 55 66 92 80 85 81 84 1692 992.5600000000 86 1692 11 8 992.1000000000 993.0800000000 0.9800000000 14 9984 1.0000000000 1 1 992.5600000000 100.0000000000 8 100 70.1250000000 False False 96 62 55 82 56 63 74 73 1693 999.7100000000 86 1693 55 55 999.0200000000 1000.1700000000 1.1500000000 17 4655 0.3333333333 1 6 999.5200000000 3686.2245414001 55 100 2128.7818181818 False False 1774 1752 1938 1773 1814 2318 1543 4162 1922 3827 1841 1598 3492 1784 4353 1944 1674 1640 2120 1201 5266 1940 1698 1938 1880 1927 1765 1701 1939 1839 1716 1848 1919 1772 1985 2142 1787 1623 1602 1917 1565 1802 2095 1749 1676 4673 1819 3516 1218 1331 3763 2032 1703 1727 1740 1694 1003.7600000000 86 1694 66 51 1003.1200000000 1004.5600000000 1.4400000000 19 12407 1.0000000000 1 1 1003.7600000000 100.0000000000 51 100 143.0784313725 False False 130 159 100 163 115 128 73 89 136 140 119 67 111 159 131 174 167 185 134 191 195 167 125 161 122 235 168 156 144 82 207 175 108 121 177 209 151 148 127 132 179 180 108 86 156 159 137 136 121 145 109 1695 1006.0000000000 86 1695 55 55 1005.6400000000 1006.4300000000 0.7900000000 20 11046 1.0000000000 1 1 1006.0000000000 100.0000000000 55 100 362.5454545454 False False 306 308 806 261 237 874 490 237 224 239 518 218 309 371 280 375 672 358 209 444 457 296 242 309 306 252 282 268 248 298 508 304 315 216 250 731 780 649 208 228 192 330 303 207 154 317 378 224 597 627 458 315 220 257 478 1696 1014.2600000000 86 1696 58 55 1013.8600000000 1014.8500000000 0.9900000000 24 14710 1.0000000000 1 1 1014.2600000000 100.0000000000 55 100 242.4000000000 False False 247 196 310 259 210 271 235 256 283 238 267 257 270 280 289 289 235 232 264 139 261 231 181 214 252 250 197 250 238 195 268 226 209 250 226 282 343 244 289 237 259 268 249 235 212 307 267 237 99 125 234 259 254 203 254 1697 1017.4000000000 86 1697 54 54 1016.9000000000 1018.6300000000 1.7300000000 24 5066 1.0000000000 3 4 1017.4100000000 100.0000000000 54 100 579.1666666666 False False 920 710 968 646 524 804 407 188 876 620 204 166 270 1211 188 751 556 487 283 291 390 958 1010 623 876 283 909 543 923 474 550 582 1172 395 564 907 903 506 404 889 546 743 279 631 609 181 270 118 344 614 829 580 267 333 1698 1031.1500000000 86 1698 56 55 1029.9900000000 1031.9000000000 1.9100000000 29 6646 1.0000000000 1 1 1031.1500000000 100.0000000000 55 100 368.4909090909 False False 356 561 167 442 467 250 188 373 376 333 212 507 294 429 379 414 215 540 477 145 472 379 368 419 279 559 500 468 388 421 269 483 426 482 434 285 197 165 276 490 411 503 331 405 442 428 358 327 143 172 464 407 361 363 267 1699 1036.5800000000 86 1699 53 44 1035.2200000000 1038.0800000000 2.8600000000 31 4807 1.0000000000 1 1 1036.5800000000 100.0000000000 44 100 166.4090909090 False False 270 113 157 135 97 72 107 216 146 101 207 257 173 104 291 235 188 205 255 63 204 147 260 155 126 116 260 113 232 84 231 96 115 238 167 210 203 134 126 60 226 171 170 86 1700 1044.9500000000 86 1700 22 14 1044.1400000000 1045.7700000000 1.6300000000 33 9347 1.0000000000 1 1 1044.9500000000 100.0000000000 14 100 75.5714285714 False False 90 77 56 91 63 74 109 82 74 74 54 63 58 93 1701 1066.1700000000 86 1701 57 50 1065.5700000000 1067.0100000000 1.4400000000 41 7788 1.0000000000 1 1 1066.1700000000 100.0000000000 50 100 132.3800000000 False False 136 116 278 124 93 234 205 63 103 88 168 86 170 112 122 217 109 205 139 115 66 83 106 98 75 113 99 179 78 90 115 127 231 278 230 95 111 109 113 86 119 130 89 108 135 167 119 90 108 189 1702 1076.9400000000 86 1702 11 7 1076.3500000000 1077.7800000000 1.4300000000 46 11696 1.0000000000 1 1 1076.9400000000 100.0000000000 7 100 69.5714285714 False False 71 81 70 69 64 64 68 1703 1084.8400000000 86 1703 47 47 1084.3200000000 1085.8600000000 1.5400000000 48 10323 1.0000000000 1 1 1084.8400000000 100.0000000000 47 100 428.4468085106 False False 542 404 826 308 354 683 304 482 363 456 349 274 629 388 294 230 817 895 224 424 371 349 387 342 312 329 497 376 381 366 470 486 843 273 340 321 291 372 315 366 907 319 422 355 383 221 497 1704 1087.5000000000 86 1704 66 50 1086.4700000000 1089.9300000000 3.4600000000 48 14027 1.0000000000 1 1 1087.5000000000 100.0000000000 50 100 349.0400000000 False False 70 532 91 91 72 586 519 275 302 360 425 187 239 337 215 1104 181 868 107 173 738 81 481 197 105 283 443 146 376 322 403 214 92 526 105 1127 169 197 95 749 91 157 105 241 799 661 524 263 505 523 1705 1090.9800000000 86 1705 33 33 1090.3700000000 1092.0000000000 1.6300000000 50 7578 1.0000000000 1 1 1090.9800000000 100.0000000000 33 100 208.7272727272 False False 84 347 145 142 262 63 136 252 385 81 450 141 139 256 156 224 383 222 299 306 151 104 235 238 206 262 115 270 172 85 125 156 296 1706 1095.7100000000 86 1706 56 55 1095.0900000000 1096.2100000000 1.1200000000 52 6041 1.0000000000 1 1 1095.7100000000 100.0000000000 55 100 456.4363636363 False False 403 354 309 531 483 267 392 647 417 458 591 539 446 407 786 436 219 552 415 239 873 398 374 526 584 392 418 426 454 458 390 415 430 554 548 366 436 302 497 496 452 434 471 572 485 443 503 618 321 330 608 387 411 459 382 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 1707 1104.2500000000 86 1707 55 55 1104.0400000000 1104.8100000000 0.7700000000 56 4478 0.9375000000 4 16 1104.2400000000 14239.4632050207 55 100 4437.7090909090 False False 1893 1292 3602 1845 1677 2165 1983 20147 3179 10007 8689 2727 15539 578 22546 1954 454 1743 2101 1166 16215 1806 1584 2240 9358 1737 711 838 2930 2043 1938 1178 1277 3243 2454 1288 3387 2100 8496 1989 1012 2139 2241 7552 1908 11526 5903 16083 1427 870 8913 1169 646 8440 2146 1708 1111.2900000000 86 1708 28 24 1110.1700000000 1112.2400000000 2.0700000000 59 8642 1.0000000000 1 1 1111.2900000000 100.0000000000 24 100 106.8333333333 False False 61 60 105 65 82 72 133 81 74 131 115 100 74 107 91 135 60 73 58 107 142 81 466 91 1709 1117.6600000000 86 1709 71 45 1116.1200000000 1119.0900000000 2.9700000000 63 12543 1.0000000000 1 1 1117.6600000000 100.0000000000 45 100 83.8666666666 False False 90 160 90 74 63 68 68 70 87 98 78 76 59 75 97 108 122 74 104 94 120 67 60 66 95 85 115 86 54 79 79 85 68 77 109 64 74 104 73 55 59 105 82 90 68 1710 1128.6900000000 86 1710 13 12 1127.9000000000 1128.9500000000 1.0500000000 69 11159 1.0000000000 1 1 1128.6900000000 100.0000000000 12 100 431.4166666666 False False 331 458 926 1038 417 695 105 340 363 154 129 221 0f3d1985-dba7-4525-92f5-cef822a2a08f NA114002 (classified unknown) A114002 101 True False False 1 1711 1131.1000000000 86 1711 54 52 1130.1800000000 1132.1200000000 1.9400000000 70 1857 0.6785714285 2 28 1131.1400000000 65641.0383040718 52 100 23289.3846153846 False False 1692 42539 3973 8630 57434 27736 23030 1311 21603 113969 21180 16075 37759 19830 27450 59846 13227 10016 54252 11695 6167 3398 10530 454 15226 8153 5082 59121 9225 292 12693 14667 40070 62636 9942 25922 8979 1877 9794 9505 13338 2718 45410 23637 27623 40037 71391 9412 19130 16403 7030 47939 1712 1140.0900000000 86 1712 23 18 1138.7700000000 1140.8800000000 2.1100000000 71 13531 1.0000000000 1 1 1140.0900000000 100.0000000000 18 100 77.0000000000 False False 94 124 92 55 85 73 63 79 75 76 68 85 65 73 67 64 63 85 756b6d85-e691-472b-bd12-48bfa7599ca3 Isopentylamine (2TMS) A115001 101 True False False 1 1713 1146.5000000000 86 1713 48 48 1146.2800000000 1147.0000000000 0.7200000000 72 2644 0.6666666666 2 6 1146.4900000000 597.9024972065 48 100 2491.8125000000 False False 3597 7009 3752 1884 2730 2119 1901 2412 1994 1827 2727 2487 1633 2284 1881 2407 3550 2834 3422 3901 1695 3705 2054 1678 2407 3514 2353 1798 2283 3771 2189 3724 1124 2011 1859 2230 1920 2822 1443 3019 1296 1527 2344 2651 2773 1938 1291 1837 8eb2668c-d303-4401-a7d5-8abd6b79b75f Leucine Acid (Amino) M000025 101 DL- C6H13NO2 InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) 328-38-1 ChEBI:25017 C16439 leucine 7079db92-7cb7-42a9-b202-f06f9425155e Leucine (1TMS) A118001 101 C9H21NO2Si True False False 1 1714 1152.3400000000 86 1714 49 49 1151.8700000000 1153.3300000000 1.4600000000 74 4788 1.0000000000 1 2 1152.2900000000 1311.4031704886 49 100 2983.7142857142 False False 6815 4046 2807 2030 1498 1413 2246 1821 2079 2080 2447 1040 2555 2357 1200 211 30449 2422 2875 2367 2276 2799 2768 2265 2146 1911 2508 2845 2385 4021 2233 6474 1062 3435 2478 2411 2473 2066 2046 2697 125 1742 979 947 5656 2042 2568 2301 1785 556ea0ef-8989-41ae-8023-7703dac7160c D116201 A116012 101 True False False 1 1715 1162.3600000000 86 1715 55 55 1162.1000000000 1162.7800000000 0.6800000000 78 4722 0.9000000000 2 10 1162.3300000000 702.0473567829 55 100 1884.6181818181 False False 1315 1876 1131 1672 1576 1465 1306 2499 1537 1957 1999 3522 2062 1288 2383 1546 1113 1966 3597 1198 2445 1418 1277 1656 1542 3183 1289 1953 1443 1663 1381 1761 1266 2256 1834 1508 1414 2737 1813 2134 1413 2005 1488 3761 1696 1914 3442 2144 1377 1152 1763 1456 1639 3586 1837 92539660-12ad-4c0d-9dea-43d836c92998 NA A279007 101 True False False 1 1716 1177.2100000000 86 1716 58 53 1176.0800000000 1178.4700000000 2.3900000000 85 7894 1.0000000000 1 1 1177.2100000000 100.0000000000 53 100 8059.8113207547 False False 15491 6723 7782 7042 4573 3441 69 7697 78 7696 10691 95 6206 89 8531 1493 8986 10260 5091 255 47729 12091 9218 13276 10905 10451 12348 7345 7074 6865 8260 10099 11521 8432 5873 11740 4508 8767 8576 7801 8239 7667 10939 9320 136 8076 2548 2341 12683 5128 8852 11007 5066 1717 1182.9100000000 86 1717 55 54 1182.2600000000 1183.6500000000 1.3900000000 88 11794 1.0000000000 1 1 1182.9100000000 100.0000000000 54 100 378.0370370370 False False 295 329 424 274 412 280 521 383 504 376 512 449 328 527 422 362 301 607 288 553 255 296 192 338 547 182 418 383 247 281 437 310 269 270 409 282 375 442 340 439 417 444 474 254 488 431 554 217 326 144 415 438 593 360 1718 1189.6700000000 86 1718 55 55 1189.3400000000 1190.1100000000 0.7700000000 89 10447 1.0000000000 1 1 1189.6700000000 100.0000000000 55 100 586.2363636363 False False 564 652 798 658 660 591 640 529 579 572 631 571 395 606 496 585 697 555 549 578 466 556 549 648 628 568 589 592 549 556 604 548 612 623 571 696 747 732 535 602 623 596 575 518 573 525 533 474 530 519 641 553 600 550 556 1719 1195.3200000000 86 1719 45 34 1194.4500000000 1196.3600000000 1.9100000000 91 14132 1.0000000000 1 1 1195.3200000000 100.0000000000 34 100 100.5000000000 False False 115 89 128 127 117 67 64 126 86 91 99 70 97 106 173 69 56 110 84 79 93 103 128 267 73 95 87 53 70 109 99 85 57 145 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane Alkane M000424 101 n- C12H26 InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 112-40-3 ChEBI:28817 C08374 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane A120001 101 C12H26 112-40-3 True False False 1 1720 1199.9400000000 86 1720 55 55 1199.8300000000 1200.0600000000 0.2300000000 93 4641 0.9375000000 8 16 1200.0000000000 1884.4736285206 55 100 6086.0000000000 False False 6869 6678 5841 6846 6117 5817 5049 4983 6612 6144 5865 6048 4820 6724 5980 6649 5000 5838 7063 4687 6701 6931 6898 6349 6893 6609 6973 6264 6712 5794 5370 6836 6967 6195 6243 5879 6313 5532 6364 6051 6747 6310 7018 5906 6157 5752 5184 5006 4515 4655 6329 6340 6310 6160 4837 1721 1204.3700000000 86 1721 55 55 1204.2000000000 1204.7400000000 0.5400000000 95 6108 1.0000000000 2 2 1204.3600000000 100.0000000000 55 100 852.3818181818 False False 871 962 324 1062 902 582 542 885 857 936 897 1048 820 773 1061 949 391 993 1132 431 995 778 845 938 918 1155 916 1016 869 848 671 988 848 993 986 704 697 728 967 1007 869 1014 938 999 894 831 922 887 419 433 916 840 971 1019 644 1722 1211.4700000000 86 1722 55 55 1211.2000000000 1211.8100000000 0.6100000000 96 8380 1.0000000000 2 2 1211.4700000000 100.0000000000 55 100 698.0181818181 False False 650 577 558 745 663 651 600 676 705 715 699 845 670 601 722 702 582 738 955 535 832 621 647 697 746 859 673 770 647 696 623 759 629 793 725 678 666 762 753 703 664 733 742 834 689 733 725 695 536 540 710 723 722 852 625 1723 1217.1100000000 86 1723 7 7 1216.9500000000 1217.3200000000 0.3700000000 100 8760 1.0000000000 1 1 1217.1100000000 100.0000000000 7 100 105.1428571428 False False 97 159 80 115 100 64 121 1724 1222.5400000000 86 1724 65 55 1221.9400000000 1222.8700000000 0.9300000000 103 12449 1.0000000000 1 1 1222.5400000000 100.0000000000 55 100 240.4545454545 False False 145 210 193 193 224 227 194 298 180 241 211 481 307 173 284 206 134 246 477 178 293 167 143 204 149 426 165 256 200 183 162 222 146 245 199 227 153 414 211 265 154 261 145 535 197 246 477 262 245 236 211 168 197 447 212 1725 1229.1200000000 86 1725 54 41 1228.2500000000 1230.8800000000 2.6300000000 105 11227 1.0000000000 1 1 1229.1200000000 100.0000000000 41 100 111.6585365853 False False 76 140 102 80 72 57 117 83 92 149 150 96 94 131 141 229 96 165 81 74 105 198 98 142 81 92 72 105 112 103 94 82 178 112 155 157 56 63 81 79 188 1726 1236.1100000000 86 1726 55 55 1235.4800000000 1236.9700000000 1.4900000000 108 1619 7.0000000000 1 1 1236.1100000000 100.0000000000 55 100 440.4363636363 False False 493 404 346 485 404 437 356 407 460 552 368 410 386 467 372 489 403 452 547 423 424 454 527 392 501 518 480 482 469 350 354 493 463 436 383 503 472 475 479 380 462 495 509 418 417 500 481 424 332 361 380 461 459 449 380 1727 1240.8600000000 86 1727 55 55 1240.6400000000 1241.3000000000 0.6600000000 110 13592 1.0000000000 1 1 1240.8600000000 100.0000000000 55 100 989.8545454545 False False 961 951 1248 1031 944 1140 1146 811 926 1002 947 1018 803 982 933 1027 1499 989 1066 1035 1091 972 857 1024 1045 1059 977 1023 927 870 935 1007 923 931 958 1037 1126 1164 990 980 958 993 925 960 927 919 846 803 1107 1144 967 936 819 922 861 1728 1248.8800000000 86 1728 47 47 1248.4900000000 1249.3400000000 0.8500000000 113 6779 0.7500000000 2 4 1248.8600000000 247.3775297189 47 100 969.0851063829 False False 464 1368 1358 1130 872 857 653 1192 1146 1038 58 1181 894 1153 773 1139 476 467 833 442 1219 850 1668 903 1163 899 1369 566 1564 692 1068 848 563 1518 1008 1306 472 1285 1373 1283 1349 1006 602 764 914 735 1066 1729 1253.0400000000 86 1729 48 48 1252.5500000000 1253.4800000000 0.9300000000 114 4352 0.9122807017 19 57 1253.0500000000 2846.3875914602 48 100 6705.6458333333 False False 6236 4108 9381 6897 6050 6334 10115 4914 2692 8426 8339 5813 6183 4525 7027 73 7564 10952 8119 10029 3280 10571 6343 7602 8608 7936 7493 11434 6723 4409 8759 5957 2234 8729 7222 10258 7845 8115 2632 10778 2078 5227 5340 4701 8371 7414 3590 4445 587ce5aa-008a-469c-ab39-82cc4d0ca779 Ethanolamine Alcohol (Amino) M000096 101 no C2H7NO InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 141-43-5 ChEBI:16000 C00189 ethanolamine 3771176a-f95b-494a-8172-e57260ac372c Ethanolamine (3TMS) A128002 101 C11H31NOSi3 5630-81-9 True False False 1 1730 1259.4200000000 86 1730 55 55 1259.1200000000 1259.7200000000 0.6000000000 118 3853 1.0000000000 2 18 1259.4500000000 11117.6187338929 55 100 85418.9636363636 False False 78883 94405 65250 96316 85793 73536 75491 76187 82362 85829 77803 108500 74178 71005 88134 83560 73309 97937 118849 76071 87625 78627 77740 86129 89333 110727 80643 91620 80052 84328 69137 93452 83928 100803 85811 79942 76902 100252 94745 99654 84239 96536 83200 103098 93236 72143 83775 70611 75119 72708 79343 79041 87889 110161 72096 1731 1272.6800000000 86 1731 62 55 1271.9100000000 1273.7700000000 1.8600000000 121 4350 1.0000000000 1 2 1272.5700000000 404.7612471937 55 100 274.1454545454 False False 205 292 343 276 269 279 352 121 414 139 197 212 151 347 75 286 231 249 230 377 117 438 561 388 458 236 324 239 290 305 437 191 375 288 280 310 321 208 465 271 331 257 433 175 287 190 135 157 166 272 214 276 233 206 199 1732 1281.1600000000 86 1732 52 45 1280.6200000000 1282.1900000000 1.5700000000 126 12060 1.0000000000 1 1 1281.1600000000 100.0000000000 45 100 535.1777777777 False False 260 446 69 790 634 105 113 524 461 811 242 438 778 655 226 330 615 231 793 739 921 487 795 300 858 475 1095 516 340 258 77 545 1150 633 730 221 989 880 1069 79 418 429 551 594 413 1733 1286.1500000000 86 1733 29 26 1285.6800000000 1286.8900000000 1.2100000000 127 4306 3.0000000000 1 1 1286.1500000000 100.0000000000 26 100 246.5384615384 False False 146 862 268 406 63 239 88 59 406 57 420 441 56 60 242 112 182 409 411 60 80 484 466 112 70 211 1734 1289.9600000000 86 1734 50 49 1289.7500000000 1290.6200000000 0.8700000000 128 3946 0.8571428571 20 28 1289.9600000000 224.0357384268 49 100 535.7142857142 False False 510 921 343 680 553 480 455 69 596 464 436 525 718 326 575 533 426 586 762 649 658 478 785 627 572 602 516 583 725 670 376 549 425 279 558 643 671 652 491 450 838 362 349 352 341 594 594 457 446 1735 1296.2400000000 86 1735 52 47 1295.5900000000 1297.0200000000 1.4300000000 130 1988 0.1034482758 5 58 1296.3200000000 14470.9663465095 47 100 3337.8297872340 False False 2085 2898 16661 888 903 3648 10067 1796 929 128 2316 810 18862 397 151 18184 3027 3797 1801 6819 138 2483 433 1654 986 7186 398 2111 279 1520 2998 5927 645 404 416 1685 700 2281 142 1608 134 11087 10189 2317 1040 444 1506 b72ba06c-60e9-4a83-a24a-a2d7f465bb65 Glycine Acid (Amino) M000031 101 no C2H5NO2 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) 56-40-6 ChEBI:15428 C00037 glycine 4ca0f2ad-18d5-4044-8350-504ffe609b2c Glycine (3TMS) A133001 101 C11H29NO2Si3 5630-82-0 True False False 1 1736 1302.0300000000 86 1736 55 55 1301.4900000000 1302.6000000000 1.1100000000 132 4404 0.7333333333 2 15 1302.0300000000 4953.4199355923 55 100 15794.9090909091 False False 12815 25816 24308 11569 13965 13074 27765 197 17012 285 12051 6619 351 16002 861 10012 19115 10592 12306 36078 3296 15677 12726 22635 28051 10802 15018 9471 20640 14843 25069 8651 17998 9596 14710 16216 14899 11753 12445 12907 18131 12312 28211 10849 17064 1099 7342 231 19490 25640 98236 12939 12496 8745 27739 37e8fffb-70da-4399-b724-476bd8715ef0 Succinic acid Acid (Dicarboxylic) M000074 101 C4H6O4 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) 110-15-6 ChEBI:15741 C00042 succinate 1f4c55c2-6f41-4b79-b994-aacdf9d87c19 Succinic acid (2TMS) A134001 101 C10H22O4Si2 40309-57-7 True False False 1 1737 1309.2200000000 86 1737 52 50 1308.9600000000 1309.7800000000 0.8200000000 136 1808 0.7500000000 11 24 1309.2200000000 306.1557957683 50 100 834.6400000000 False False 777 1141 803 669 628 796 665 59 690 845 1794 608 54 787 600 886 1595 595 1117 812 580 737 2133 686 1076 960 518 544 1045 749 732 538 595 576 1517 842 730 513 769 486 1875 656 1267 591 607 815 695 750 1464 765 1738 1315.1200000000 86 1738 22 19 1314.4700000000 1315.6700000000 1.2000000000 138 8973 1.0000000000 1 1 1315.1200000000 100.0000000000 19 100 89.7368421052 False False 154 64 81 93 117 71 74 72 139 55 83 54 99 53 69 63 129 109 126 1739 1319.4900000000 86 1739 57 55 1319.0200000000 1320.1700000000 1.1500000000 140 7678 1.0000000000 1 1 1319.4900000000 100.0000000000 55 100 493.0181818181 False False 259 702 157 662 438 387 641 91 367 146 465 753 92 505 444 563 583 616 526 815 464 198 447 647 482 670 638 616 573 445 422 479 657 737 356 388 421 589 289 672 545 564 371 676 824 107 469 89 860 632 687 378 533 564 415 1740 1323.5500000000 86 1740 46 46 1323.2300000000 1324.0900000000 0.8600000000 142 11424 0.5000000000 3 4 1323.5500000000 609.7812965578 46 100 386.5434782608 False False 406 713 428 356 354 401 466 518 242 423 475 379 343 375 368 525 582 405 331 362 381 572 298 370 375 589 277 380 281 437 347 292 352 401 371 319 364 467 267 349 277 192 347 346 389 289 1741 1327.1000000000 86 1741 46 36 1326.4200000000 1328.0200000000 1.6000000000 144 15247 1.0000000000 1 1 1327.1000000000 100.0000000000 36 100 101.0555555555 False False 78 95 67 66 83 130 68 72 115 190 61 96 155 82 58 95 138 62 115 109 79 81 195 92 81 71 79 145 236 81 97 86 76 78 63 163 c8aad2b4-640d-4e6b-9fdc-81d3e1cb8c42 NA133011 A133011 101 True False False 1 1742 1332.4500000000 86 1742 63 55 1331.9200000000 1332.8500000000 0.9300000000 146 6939 0.6666666666 3 3 1332.4000000000 100.0000000000 55 100 279.3636363636 False False 247 319 310 316 270 256 331 137 232 119 272 392 127 286 163 308 277 296 435 329 242 311 257 267 198 471 311 347 272 262 240 312 278 344 280 267 296 410 203 315 258 252 222 357 332 134 291 144 319 284 257 248 267 447 248 1743 1345.5100000000 86 1743 51 48 1345.2000000000 1346.4200000000 1.2200000000 153 7336 1.0000000000 1 1 1345.5100000000 100.0000000000 48 100 407.6041666666 False False 119 177 271 559 574 517 426 279 597 317 531 433 474 490 289 330 102 95 380 305 444 198 777 488 581 642 543 206 412 332 728 382 657 285 475 462 538 311 304 499 583 283 425 231 328 418 176 592 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 1744 1350.0300000000 86 1744 50 48 1349.6800000000 1350.3600000000 0.6800000000 154 4216 0.8627450980 21 51 1350.0200000000 974.4113158887 48 100 2487.6250000000 False False 1060 2091 3872 1212 1347 3843 5636 1679 1706 303 4386 2132 11106 913 393 10558 1319 1812 2163 4583 404 1602 1030 2502 1528 3540 1008 1703 921 1608 3937 1991 2918 1641 973 1675 1351 3593 270 1344 396 7546 7247 1474 1779 1413 374 1524 1745 1360.8700000000 86 1745 77 55 1360.3400000000 1361.5500000000 1.2100000000 158 9704 1.0000000000 1 1 1360.8700000000 100.0000000000 55 100 146.1636363636 False False 156 202 103 186 120 114 194 78 111 73 127 203 94 160 219 213 184 155 114 187 240 129 128 161 102 209 121 197 115 97 81 159 147 154 118 120 190 235 93 161 156 188 113 128 188 102 96 69 222 146 217 76 159 138 91 1746 1364.7600000000 86 1746 18 15 1364.4800000000 1365.2900000000 0.8100000000 159 7213 0.1818181818 3 11 1364.7700000000 179.2348563934 15 100 143.0666666666 False False 193 68 65 57 360 443 87 103 93 63 74 82 71 200 187 a740a769-d4df-406c-9771-a8916684f667 Alanine, 3-cyano- Acid (Amino) M000466 101 L- C4H6N2O2 InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 6232-19-5 ChEBI:16934 C02512 6f2e852b-153f-42ae-b3be-77899515bfc5 Alanine, 3-cyano- (2TMS) A138005 101 C10H22N2O2Si2 True False False 1 1747 1368.4100000000 86 1747 39 37 1368.0200000000 1368.9000000000 0.8800000000 161 2867 0.4000000000 7 10 1368.4500000000 643.2808061181 37 100 283.1621621621 False False 473 163 220 315 407 102 235 463 186 724 115 768 260 318 201 438 254 308 148 152 212 357 109 454 120 109 191 138 293 108 162 750 572 156 100 187 209 3dd2e9ad-db9a-460e-8a6b-c01b0f67ac4e Threonine Acid (Amino) M000016 101 L- C4H9NO3 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 72-19-5 ChEBI:16857 C00188 threonine e449a211-33fc-45f4-b4f4-03cde1d4f4bf Threonine (3TMS) A140001 101 C13H33NO3Si3 64569-35-3 True False False 1 1748 1375.2800000000 86 1748 49 48 1374.9600000000 1375.6200000000 0.6600000000 163 3864 0.6153846153 8 13 1375.3200000000 159.9265385605 48 100 583.8958333333 False False 169 541 1211 314 373 889 1326 298 356 243 832 547 2024 282 198 2282 284 308 514 925 188 330 383 537 367 802 225 366 377 393 832 508 1097 313 312 340 347 593 155 328 316 1788 1621 294 297 415 161 426 1749 1390.2400000000 86 1749 48 48 1389.9700000000 1390.5000000000 0.5300000000 171 4967 9.0000000000 1 3 1390.2100000000 157.8386980923 48 100 634.8333333333 False False 421 870 636 491 569 503 459 452 701 1030 552 533 422 750 1072 601 676 637 497 1000 1054 971 723 449 521 573 762 512 661 486 441 349 779 736 630 472 616 434 956 774 655 488 499 451 588 658 801 561 1750 1394.5600000000 86 1750 32 21 1393.5800000000 1395.1700000000 1.5900000000 174 12466 0.6666666666 1 3 1394.7800000000 108.4286619687 21 100 80.9047619047 False False 62 121 87 125 110 66 81 124 85 73 52 57 68 80 71 56 99 61 70 78 73 1751 1403.4400000000 86 1751 50 31 1402.6900000000 1404.3400000000 1.6500000000 179 6414 1.0000000000 1 1 1403.4400000000 100.0000000000 31 100 90.2580645161 False False 94 122 102 82 91 60 70 64 62 61 103 183 138 65 145 76 70 83 114 74 68 91 73 72 55 79 149 125 95 66 66 3dd5cd2f-352d-4acf-accc-b5b6d7bac5c9 NA A143002 101 True False False 1 1752 1408.8600000000 86 1752 55 55 1408.5700000000 1409.1600000000 0.5900000000 181 3557 0.8571428571 2 7 1408.8600000000 784.0520376869 55 100 2129.6909090909 False False 2160 2229 2311 2206 2208 2448 2471 2137 2313 1817 2235 1170 2072 2067 2411 2081 2649 1775 1147 2428 2740 2244 2287 2234 2351 1349 1849 1854 2497 2074 2210 1963 2183 1790 2390 2290 2334 2857 2124 1868 2137 2106 2599 1164 2013 2226 1412 2502 2466 2515 2331 2157 2292 1226 2164 1753 1411.4300000000 86 1753 13 13 1411.2600000000 1411.6600000000 0.4000000000 182 8992 1.0000000000 1 1 1411.4300000000 100.0000000000 13 100 98.6153846153 False False 84 134 158 143 123 81 62 81 97 64 84 114 57 f6a88d9f-29ce-44c8-a1c8-4ee014fd4701 NA A143003 101 True False False 1 1754 1418.4600000000 86 1754 55 55 1418.2400000000 1418.7000000000 0.4600000000 187 1827 1.0000000000 2 11 1418.4500000000 2280.5068610433 55 100 6116.7090909090 False False 6344 6801 7020 6094 6379 7174 7682 5357 6345 4513 6414 3431 5157 6625 6716 6603 7468 5154 2886 7746 7452 6520 6235 6635 7698 4063 6319 5572 6555 5970 6464 5949 6400 5187 6970 6739 7171 8149 5839 5246 6439 6154 6787 3000 6100 5643 3905 6206 7117 7749 6591 6123 6335 3096 6132 1755 1422.8600000000 86 1755 51 48 1422.1500000000 1423.2400000000 1.0900000000 189 11431 1.0000000000 1 1 1422.8600000000 100.0000000000 48 100 494.0625000000 False False 199 667 196 348 383 378 688 148 433 208 198 284 542 575 1146 795 155 501 447 600 1035 231 530 252 443 427 380 289 486 375 326 269 1182 632 518 297 397 366 996 546 1022 784 712 296 237 363 872 561 1756 1428.4200000000 86 1756 55 55 1428.2100000000 1428.6000000000 0.3900000000 192 5734 0.8888888888 2 9 1428.4000000000 860.8315284662 55 100 4019.8363636363 False False 4140 4663 4187 3995 4116 4638 4828 3601 4054 2657 4447 2716 3262 4068 4389 4133 4891 3600 2487 4796 4610 4058 3887 4255 4742 3175 4215 4072 4428 3821 4195 4158 3933 3596 4563 4205 4625 5579 3846 3530 4210 4127 4697 2462 3957 3715 2717 3951 4636 4650 4296 3575 4425 2537 3975 f2e03d92-6230-47e2-a63a-820cc374380a NA A145005 101 True False False 1 1757 1442.1100000000 86 1757 55 55 1441.8400000000 1442.3800000000 0.5400000000 196 7221 0.8333333333 1 6 1442.0600000000 430.1097397886 55 100 964.6545454545 False False 993 1148 1028 1072 973 1177 1062 729 1076 705 913 640 652 1117 1072 1119 1186 792 523 1136 1059 1088 1125 1062 1150 672 1135 941 1110 838 964 949 1118 772 1088 1036 1226 1011 893 788 1042 981 1100 484 1023 890 622 912 1162 1204 1048 990 1037 557 866 4ecce1ef-4ac5-444e-8499-e543f3f8a305 NA A147001 101 True False False 1 1758 1452.0300000000 86 1758 55 55 1451.7700000000 1452.2800000000 0.5100000000 201 5796 1.0000000000 2 7 1452.0500000000 999.1561124317 55 100 2350.6909090909 False False 2308 2412 2442 2557 2264 2627 2492 2024 2459 2110 2479 1910 1950 2516 2443 2608 2794 2244 1680 2727 2655 2382 2395 2388 2679 2048 2586 2353 2596 2187 2399 2492 2354 2279 2415 2428 2700 2591 2319 2251 2548 2420 2625 1565 2264 2311 1718 2309 2463 2633 2440 2218 2371 1659 2201 e1c96184-edca-44c4-bb80-68492e5bf368 NA145015 A145015 101 True False False 1 1759 1455.4500000000 86 1759 55 55 1455.2600000000 1455.6600000000 0.4000000000 202 4792 1.0000000000 1 24 1455.4000000000 3963.8893370064 55 100 10360.8727272727 False False 11127 12733 12224 10620 11155 12282 12868 8249 11475 6240 10876 4781 8245 11712 11731 11264 13686 8642 3787 13535 12770 11962 11623 11769 13041 5856 12300 9345 11861 10002 11543 10283 11462 7525 12092 11063 13317 12497 9460 7648 11409 9831 12443 3638 10929 9369 4699 9707 12768 12917 12201 10365 11072 3961 9888 1760 1462.5500000000 86 1760 57 48 1461.2100000000 1463.0800000000 1.8700000000 206 9904 1.0000000000 1 1 1462.5500000000 100.0000000000 48 100 1972.8125000000 False False 1437 2158 2224 1811 1818 2033 2473 2049 2100 2211 2630 1693 2336 1643 2169 3497 1562 1732 2357 2190 2179 2310 1800 1594 1256 2252 1660 1900 1994 1395 1760 1490 2138 1683 1610 2006 1682 2277 2253 1994 1428 2011 2590 1752 2458 1427 1881 1792 1761 1469.7500000000 86 1761 19 17 1468.9700000000 1470.6100000000 1.6400000000 210 8325 1.0000000000 1 1 1469.7500000000 100.0000000000 17 100 72.4117647058 False False 109 78 60 82 60 80 61 80 61 67 70 72 55 93 78 62 63 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 1762 1475.7900000000 86 1762 48 48 1475.3900000000 1476.4400000000 1.0500000000 211 619 0.8965517241 72 87 1475.7400000000 223.8934839060 48 100 977.0000000000 False False 328 661 484 756 777 875 478 400 869 2944 651 79 480 603 1239 3358 715 362 628 410 605 3097 608 1440 916 572 533 1151 535 717 245 774 2775 1233 900 533 753 388 2668 629 1980 650 766 361 683 973 2621 693 1763 1481.2500000000 86 1763 65 43 1480.5700000000 1481.7600000000 1.1900000000 213 10836 1.0000000000 1 1 1481.2500000000 100.0000000000 43 100 105.5581395348 False False 154 167 75 88 82 81 71 125 73 138 130 133 207 78 147 103 129 120 110 94 75 85 161 101 120 67 72 141 76 111 60 120 102 144 116 75 103 111 61 80 94 88 71 1764 1488.8100000000 86 1764 46 38 1487.9500000000 1489.4500000000 1.5000000000 217 14673 1.0000000000 1 1 1488.8100000000 100.0000000000 38 100 83.2894736842 False False 72 66 72 61 70 89 86 110 89 62 61 113 86 85 66 63 122 74 68 66 57 75 75 66 77 165 69 89 62 153 122 68 68 96 75 58 108 101 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- Alkane M000535 101 n- C15H32 InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3 629-62-9 ChEBI:28897 C08388 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- A150001 101 C15H32 629-62-9 True False False 1 1765 1500.0000000000 86 1765 55 55 1499.8900000000 1500.1800000000 0.2900000000 221 4644 0.9545454545 9 22 1500.0000000000 1953.5892396269 55 100 8304.8909090909 False False 8851 8718 9679 9253 7678 8474 8339 5298 8654 6683 7874 9056 5126 9039 7368 9533 9218 7946 9604 9674 7242 8881 8191 8301 8814 9744 8961 9243 8890 7402 7409 9041 9186 8372 7609 8509 8678 8987 8814 7997 8653 8415 8464 9051 8340 6226 7047 5743 9163 8857 7958 8534 8545 8584 6853 1766 1508.6500000000 86 1766 62 55 1507.9900000000 1509.9200000000 1.9300000000 226 3609 4.0000000000 1 1 1508.6500000000 100.0000000000 55 100 362.3272727272 False False 144 150 462 413 258 507 550 268 256 111 363 310 182 389 268 256 732 264 345 931 247 189 151 236 237 401 164 422 219 321 275 411 103 219 183 445 159 2083 315 230 370 394 212 373 265 175 522 229 899 660 144 213 603 402 298 1767 1515.6200000000 86 1767 74 49 1514.8600000000 1516.3700000000 1.5100000000 229 4329 1.0000000000 1 1 1515.6200000000 100.0000000000 49 100 155.5918367346 False False 101 126 97 162 206 153 132 116 147 207 124 107 115 214 278 149 51 89 114 165 99 189 156 207 172 178 143 150 152 248 150 158 110 105 128 275 184 252 118 256 213 93 152 148 78 136 173 216 132 1768 1521.5900000000 86 1768 8 8 1521.4900000000 1521.7400000000 0.2500000000 232 8976 1.0000000000 1 1 1521.5900000000 100.0000000000 8 100 314.0000000000 False False 178 165 98 295 308 565 273 630 1769 1522.3500000000 86 1769 10 8 1522.1000000000 1522.5800000000 0.4800000000 232 7638 1.0000000000 1 1 1522.3500000000 100.0000000000 8 100 1003.6250000000 False False 503 845 811 1077 1677 671 705 1740 1770 1523.7200000000 86 1770 47 45 1523.0300000000 1524.3200000000 1.2900000000 232 11724 1.0000000000 1 1 1523.7200000000 100.0000000000 45 100 3439.3333333333 False False 5019 12064 649 1986 481 915 1269 721 1054 2030 1081 3327 1565 1084 1231 16927 19070 1509 11372 1822 1496 1341 13065 1191 1199 1683 17416 1329 6340 888 1936 1781 1596 1207 1266 1808 1886 987 1564 854 652 3585 798 1995 1731 1771 1527.8900000000 86 1771 46 46 1527.4200000000 1528.2200000000 0.8000000000 234 4159 0.5000000000 1 4 1527.9400000000 2689.3952397586 46 100 1340.6304347826 False False 341 545 2083 2014 1119 380 1171 1836 2830 907 957 101 2783 4061 150 105 1018 192 2420 1402 2240 548 1383 607 2021 171 2277 229 1494 241 373 2179 2979 995 2034 863 3220 1892 1112 371 250 300 1283 1560 3772 860 1772 1543.1200000000 86 1772 39 33 1542.2000000000 1543.5300000000 1.3300000000 244 4993 2.0000000000 1 1 1543.1200000000 100.0000000000 33 100 82.7272727272 False False 89 94 73 77 69 91 70 76 65 71 69 51 128 91 71 96 108 129 71 67 63 70 59 98 66 52 156 99 103 65 77 94 72 1773 1552.7400000000 86 1773 56 47 1552.1100000000 1553.3200000000 1.2100000000 248 3979 8.0000000000 1 1 1552.7400000000 100.0000000000 47 100 155.2340425531 False False 200 282 214 142 145 123 169 171 113 111 201 151 180 123 186 337 178 190 191 130 186 125 169 140 180 116 183 130 187 139 157 104 57 106 169 109 151 83 220 84 169 195 121 150 126 84 119 1774 1557.8400000000 86 1774 49 32 1556.9700000000 1558.4500000000 1.4800000000 250 5907 0.2857142857 6 7 1557.8900000000 135.2062987355 32 100 86.6562500000 False False 165 82 58 62 66 76 101 70 116 139 103 73 93 78 95 77 63 70 96 69 77 91 91 66 79 144 72 62 67 75 145 52 1775 1570.1600000000 86 1775 35 30 1569.2600000000 1570.7700000000 1.5100000000 256 9861 1.0000000000 1 1 1570.1600000000 100.0000000000 30 100 116.5333333333 False False 74 81 114 124 74 152 163 319 105 84 143 133 70 153 61 73 75 400 63 77 124 81 75 101 115 89 81 90 65 137 60bc7032-7cec-4b97-b365-ea6e475e6e3c Phenethylamine Amine (Aromatic) M000536 101 no C8H11N InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 64-04-0 ChEBI:18397 C05332 c558ef80-2a76-4273-964b-bd30ecc3ce8f Phenethylamine (2TMS) A156006 101 C14H27NSi2 58367-45-6 True False False 1 1776 1573.9700000000 86 1776 48 48 1573.6300000000 1574.4400000000 0.8100000000 257 8586 1.0000000000 2 3 1573.8700000000 203.2439003207 48 100 1045.3958333333 False False 833 1785 1029 1152 1202 1137 1233 1098 1052 790 1151 1122 1137 1049 778 1605 1042 568 1274 1057 961 1220 1084 335 1073 1376 1064 298 1027 1164 1138 1156 1034 1118 1102 1113 1044 1042 664 1272 590 1316 1378 825 960 1185 588 958 1777 1583.5400000000 86 1777 36 34 1583.0500000000 1583.9600000000 0.9100000000 262 2556 0.6764705882 13 34 1583.4800000000 855.7193424368 34 100 1612.6176470588 False False 1757 3695 116 1587 2541 2519 101 623 462 923 2100 3057 4176 2487 2147 264 2579 3188 247 482 2211 674 2725 104 316 588 799 1673 921 3277 1633 3241 1301 315 1778 1589.7900000000 86 1778 68 50 1589.1200000000 1590.5200000000 1.4000000000 266 10822 1.0000000000 1 1 1589.7900000000 100.0000000000 50 100 113.5000000000 False False 150 137 71 179 96 95 121 79 76 97 166 96 141 165 97 90 124 124 100 109 105 103 119 192 193 86 85 148 127 131 92 90 147 128 75 104 143 117 76 142 109 73 69 137 118 123 75 86 72 97 1779 1594.2000000000 86 1779 59 40 1593.2400000000 1594.8200000000 1.5800000000 269 14658 1.0000000000 1 1 1594.2000000000 100.0000000000 40 100 94.7500000000 False False 98 115 94 52 91 80 79 117 66 96 120 120 66 74 109 122 97 77 102 84 62 135 131 82 78 72 121 110 94 107 79 77 125 77 95 73 100 90 133 90 1780 1599.4700000000 86 1780 48 48 1598.9800000000 1599.8100000000 0.8300000000 272 3903 0.8750000000 11 16 1599.4100000000 204.2321639073 48 100 631.8541666666 False False 418 736 907 643 632 659 408 499 807 735 713 453 368 683 829 490 526 576 485 525 729 625 729 703 544 493 645 522 1010 483 615 488 523 622 979 657 785 541 981 707 569 827 468 405 570 671 857 489 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 1781 1612.2400000000 86 1781 49 48 1611.8000000000 1612.6300000000 0.8300000000 276 342 0.8461538461 27 52 1612.2600000000 523.5642310466 48 100 1376.7916666666 False False 299 792 1713 1202 662 1816 1998 1326 1051 1008 1772 1342 3088 1045 915 3194 928 718 673 1771 2037 827 1663 1536 876 1380 1707 843 643 436 1772 529 4129 1697 851 1383 1149 1280 768 871 1504 2750 2377 356 1142 2242 929 1096 1782 1620.3700000000 86 1782 26 23 1619.9300000000 1621.0100000000 1.0800000000 278 1852 3.0000000000 1 1 1620.3700000000 100.0000000000 23 100 103.1739130434 False False 91 113 82 97 119 122 57 87 165 75 118 186 81 119 72 69 115 116 90 110 95 81 113 1783 1626.0400000000 86 1783 33 30 1625.5500000000 1626.4300000000 0.8800000000 281 9003 1.0000000000 1 1 1626.0400000000 100.0000000000 30 100 90.4666666666 False False 131 62 76 101 65 68 71 59 59 82 97 195 70 70 84 131 135 103 79 110 78 74 62 175 73 72 116 80 62 74 1784 1629.7300000000 86 1784 12 8 1628.8400000000 1630.5000000000 1.6600000000 283 7876 1.0000000000 1 1 1629.7300000000 100.0000000000 8 100 88.5000000000 False False 65 86 82 116 79 115 78 87 1785 1639.6300000000 86 1785 23 19 1638.9400000000 1640.2300000000 1.2900000000 287 11817 1.0000000000 1 1 1639.6300000000 100.0000000000 19 100 69.3157894736 False False 81 56 61 55 78 69 91 73 66 57 72 57 74 72 58 100 55 72 70 1786 1645.0800000000 86 1786 66 46 1644.4300000000 1646.9500000000 2.5200000000 289 15153 1.0000000000 1 1 1645.0800000000 100.0000000000 46 100 153.4130434782 False False 152 234 93 81 179 131 219 118 69 94 179 105 145 66 113 235 230 215 219 262 97 154 104 176 135 231 93 195 73 150 186 143 84 198 120 238 95 185 118 205 195 188 262 116 86 91 1787 1658.6400000000 86 1787 9 8 1658.3400000000 1658.9500000000 0.6100000000 294 13839 1.0000000000 1 1 1658.6400000000 100.0000000000 8 100 72.5000000000 False False 73 73 75 85 64 69 55 86 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 1788 1665.0200000000 86 1788 48 48 1664.4700000000 1665.3800000000 0.9100000000 296 2415 0.8000000000 24 60 1665.0100000000 716.4535763213 48 100 1861.3541666666 False False 481 958 3871 2031 1549 2491 1642 1464 1536 1897 2054 1668 2685 1950 2483 2678 980 1169 1036 1757 2569 1189 3043 3319 1567 1399 2744 704 1011 654 3096 487 3745 2596 1631 1827 2191 1433 1596 1363 1867 2674 2209 283 1626 2976 2088 1078 1789 1698.7800000000 86 1789 54 48 1698.2500000000 1699.3100000000 1.0600000000 315 6035 1.0000000000 1 1 1698.7800000000 100.0000000000 48 100 203.8958333333 False False 169 343 220 204 163 240 249 175 161 177 212 174 266 182 237 280 196 219 122 199 245 145 235 250 177 161 233 184 169 158 196 202 297 233 183 175 220 193 160 172 177 313 197 132 171 266 213 142 1790 1704.8700000000 86 1790 51 44 1704.3700000000 1705.4600000000 1.0900000000 318 9766 1.0000000000 2 2 1704.8800000000 100.0000000000 44 100 130.5000000000 False False 190 107 134 100 104 98 207 183 51 124 195 133 74 117 83 112 108 116 452 113 214 165 85 128 180 107 111 210 146 76 241 79 77 85 180 73 70 99 74 84 144 115 107 91 1791 1707.9600000000 86 1791 43 42 1707.3700000000 1708.3300000000 0.9600000000 319 8330 1.0000000000 1 1 1707.9600000000 100.0000000000 42 100 155.4523809523 False False 122 264 136 173 171 178 188 175 119 231 116 145 53 106 187 217 201 134 226 193 192 165 75 161 94 184 97 89 152 203 147 113 107 182 167 139 186 205 120 125 155 136 1792 1716.0300000000 86 1792 9 9 1715.3900000000 1716.3900000000 1.0000000000 322 12525 1.0000000000 1 1 1716.0300000000 100.0000000000 9 100 69.1111111111 False False 72 91 66 58 72 69 59 69 66 c58e0717-cc79-44c4-84ae-5874893a1364 NA A174005 101 True False False 1 1793 1720.4500000000 86 1793 49 48 1719.9600000000 1720.7800000000 0.8200000000 324 3107 0.6666666666 20 30 1720.4500000000 179.7820250377 48 100 306.4791666666 False False 358 188 445 239 355 278 350 502 300 75 421 394 270 268 167 210 346 363 347 773 112 238 198 665 412 249 361 595 203 371 393 349 122 332 195 319 270 389 150 279 175 223 269 84 394 266 197 252 a4738f6f-f1a1-4b30-bf38-866d5ac66c93 Putrescine Amine (Poly) M000186 101 no C4H12N2 InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 110-60-1 ChEBI:17148 C00134 putrescine a0782212-49cd-4567-b538-534176bb77d5 Putrescine (4TMS) A175002 101 C16H44N2Si4 39772-63-9 True False False 1 1794 1733.8500000000 86 1794 49 49 1733.5400000000 1734.1500000000 0.6100000000 330 8522 1.0000000000 2 3 1733.8300000000 149.7693207020 49 100 531.8571428571 False False 553 1192 351 561 589 419 610 395 573 575 386 279 605 889 465 705 61 720 564 422 466 628 270 790 398 518 413 499 470 415 343 489 547 790 688 603 458 484 316 550 744 465 757 726 438 381 540 467 494 1795 1745.3600000000 86 1795 46 46 1745.0600000000 1745.6500000000 0.5900000000 333 2264 2.0000000000 1 2 1745.3800000000 198.3321912203 46 100 684.1304347826 False False 807 765 517 562 614 784 1186 786 215 946 803 582 507 497 370 632 789 733 1785 356 513 589 1170 915 468 619 1145 488 687 920 633 293 943 612 679 613 742 491 632 527 429 606 813 600 505 602 1796 1755.7200000000 86 1796 63 47 1754.8600000000 1756.8200000000 1.9600000000 337 7157 1.0000000000 1 1 1755.7200000000 100.0000000000 47 100 178.8085106382 False False 67 357 117 137 110 161 110 110 119 239 172 163 141 198 163 120 166 673 202 193 133 152 351 110 123 197 711 162 96 167 103 203 162 172 122 137 115 188 207 138 149 128 74 121 175 148 142 1797 1760.3500000000 86 1797 29 25 1759.8700000000 1760.9100000000 1.0400000000 338 5560 1.0000000000 1 1 1760.3500000000 100.0000000000 25 100 81.0400000000 False False 65 96 120 80 68 87 70 64 128 98 64 112 121 70 88 69 73 59 96 64 73 64 78 68 51 1798 1765.3400000000 86 1798 60 45 1764.5700000000 1765.9000000000 1.3300000000 339 3703 3.0000000000 1 1 1765.3400000000 100.0000000000 45 100 184.7111111111 False False 76 112 240 112 257 118 117 197 223 177 171 207 164 352 143 91 95 129 369 90 289 231 136 108 318 72 143 60 295 59 373 250 187 182 276 122 182 122 161 200 138 162 345 313 148 1799 1774.9000000000 86 1799 68 45 1773.8100000000 1775.6300000000 1.8200000000 340 7994 1.0000000000 1 1 1774.9000000000 100.0000000000 45 100 122.6000000000 False False 178 77 159 159 119 124 162 153 86 59 186 128 141 102 62 88 121 108 113 151 100 104 157 150 120 166 208 155 169 152 81 155 124 136 91 122 67 131 77 82 60 139 107 61 127 1800 1789.3600000000 86 1800 14 12 1788.6700000000 1789.8300000000 1.1600000000 345 2697 0.5000000000 4 4 1789.4600000000 100.0000000000 12 100 64.1666666666 False False 65 54 57 59 81 59 76 60 87 60 55 57 1801 1792.8200000000 86 1801 10 10 1792.3900000000 1792.9300000000 0.5400000000 346 10823 1.0000000000 1 1 1792.8200000000 100.0000000000 10 100 70.5000000000 False False 89 89 63 74 72 70 84 54 54 56 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- Alkane M000539 101 n- C18H38 InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 593-45-3 ChEBI:32926 C19641 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- A180008 101 C18H38 593-45-3 True False False 1 1802 1799.9400000000 86 1802 55 55 1799.8100000000 1800.1300000000 0.3200000000 347 5030 1.0000000000 9 23 1800.0000000000 880.0108195520 55 100 11896.2181818182 False False 12938 12674 11052 13558 10902 12105 12112 8179 12652 10607 11190 11896 7685 12815 11208 13198 13380 11844 12501 12894 12402 12127 12155 12110 13170 13145 13107 13123 12618 10058 10502 12787 13423 12382 11121 12086 13749 12307 12699 11948 12823 12650 12090 11227 12565 10410 9045 8782 12047 12423 12334 12052 12802 11788 8845 1803 1803.7700000000 86 1803 17 17 1803.2300000000 1804.2300000000 1.0000000000 347 12889 1.0000000000 1 1 1803.7700000000 100.0000000000 17 100 829.4705882352 False False 196 1731 7255 322 56 81 2460 61 510 182 68 106 517 146 161 173 76 1804 1811.6000000000 86 1804 48 48 1811.2800000000 1812.5000000000 1.2200000000 348 300 75.0000000000 1 1 1811.6000000000 100.0000000000 48 100 2787.9583333333 False False 2764 2811 2830 2574 2752 2547 2770 2923 3013 3203 2789 2516 2732 2445 4103 2820 2907 2777 2825 2777 3578 2864 2945 2810 2522 2537 2437 2794 2415 2762 2592 2768 3402 2629 2387 2770 2334 2777 3245 2822 2594 2639 2672 2799 2872 2461 2962 2555 1805 1815.5200000000 86 1805 42 41 1814.0300000000 1816.2600000000 2.2300000000 348 188 18.0000000000 1 1 1815.5200000000 100.0000000000 41 100 1982.3902439024 False False 2475 224 2928 2378 2139 1879 2380 2655 53 2238 2464 2013 2597 803 54 2718 2635 221 2854 1969 2211 2333 2653 677 2682 2053 2477 1933 2606 993 2076 2514 2059 2445 2695 1975 2496 2533 2400 823 967 1806 1825.6600000000 86 1806 27 18 1824.6400000000 1826.4100000000 1.7700000000 352 4441 0.4000000000 2 5 1825.6000000000 139.3348196382 18 100 91.8333333333 False False 114 198 74 58 78 119 124 111 69 78 113 65 88 61 90 76 63 74 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 1807 1839.7800000000 86 1807 47 47 1839.3700000000 1840.1500000000 0.7800000000 358 1898 0.7540983606 38 61 1839.8300000000 389.8525744178 47 100 1314.4680851063 False False 1125 1283 1064 1469 1515 1379 1107 561 1065 1969 1567 1684 1464 1122 1539 1419 1479 1229 1161 1156 1679 1752 2320 1200 1296 1516 1591 1129 1407 1419 835 961 1109 1377 1599 1524 999 677 1513 757 1300 1816 354 1503 1955 813 1022 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 1808 1848.4900000000 86 1808 55 48 1847.9500000000 1848.9200000000 0.9700000000 362 2151 0.8630136986 71 73 1848.4500000000 117.8596054009 48 100 351.0833333333 False False 506 1251 543 228 183 215 145 273 179 410 174 112 341 354 320 284 2133 517 203 257 504 298 253 294 227 204 301 407 107 495 183 469 455 196 235 259 235 155 429 245 296 294 158 458 214 286 291 276 1809 1854.5500000000 86 1809 40 32 1853.8900000000 1855.3100000000 1.4200000000 365 14801 1.0000000000 1 1 1854.5500000000 100.0000000000 32 100 92.2812500000 False False 102 123 86 103 68 56 126 136 89 81 111 107 83 111 72 89 59 117 67 68 112 70 113 95 76 109 81 90 96 78 118 61 1810 1857.5400000000 86 1810 38 37 1856.8100000000 1858.0800000000 1.2700000000 365 13500 1.0000000000 1 1 1857.5400000000 100.0000000000 37 100 255.4054054054 False False 419 383 391 64 83 187 120 421 119 82 174 1627 284 186 530 102 156 124 80 202 308 235 335 339 69 88 129 174 403 119 200 259 112 84 272 341 249 1811 1866.2400000000 86 1811 59 46 1865.3900000000 1867.0000000000 1.6100000000 370 7057 1.0000000000 1 2 1866.2400000000 100.1507871446 46 100 133.2608695652 False False 72 141 133 69 119 199 114 161 77 145 143 123 150 148 155 113 120 197 115 132 147 185 104 296 65 115 118 155 73 115 124 155 150 81 168 176 127 94 118 61 94 134 221 206 149 73 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 1812 1874.6300000000 86 1812 49 48 1874.2600000000 1875.1100000000 0.8500000000 372 733 0.8484848484 22 33 1874.6900000000 283.2851727735 48 100 792.6458333333 False False 1162 2465 1147 461 445 570 451 628 269 685 555 381 613 653 675 630 3723 2002 521 441 988 518 585 990 427 515 676 1973 362 1010 482 981 1022 455 559 558 529 433 828 573 532 705 378 1106 515 627 730 513 1813 1882.7300000000 86 1813 57 40 1881.5900000000 1883.6500000000 2.0600000000 373 9415 1.0000000000 1 1 1882.7300000000 100.0000000000 40 100 96.1250000000 False False 113 246 67 66 91 61 96 88 76 116 123 112 85 71 102 108 84 107 120 116 139 79 58 96 105 81 68 95 94 64 112 93 113 93 62 128 77 102 75 63 1814 1888.8900000000 86 1814 22 16 1888.0500000000 1889.7300000000 1.6800000000 376 8064 1.0000000000 1 1 1888.8900000000 100.0000000000 16 100 75.6875000000 False False 122 57 66 64 52 76 72 152 69 55 104 70 51 66 77 58 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane Alkane M000543 101 n- C19H40 InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 ChEBI:32927 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane A190001 101 C19H40 True False False 1 1815 1900.0000000000 86 1815 55 55 1899.8700000000 1900.0900000000 0.2200000000 382 5279 1.0000000000 10 34 1900.0000000000 908.5559493504 55 100 12749.9272727273 False False 13868 14169 12750 14144 11590 13172 12056 8168 13003 11476 11607 13328 8119 14011 11479 13833 14090 12596 13613 13605 12529 14171 14142 13127 12942 14201 14293 14690 13225 10687 10940 14295 13847 13548 12303 13047 14295 12926 13040 12305 14235 13472 13252 12538 13258 10751 10158 9041 12602 13045 13749 13526 13429 12550 10410 0013cd6b-1671-4369-b1be-f531611e50c7 Lysine Acid (Amino) M000014 101 L- C6H14N2O2 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 56-87-1 ChEBI:18019 C00047 lysine d59a5d70-1386-4012-89a8-9d8570abc064 Lysine (4TMS) A192003 101 C18H46N2O2Si4 55429-07-7 True False False 1 1816 1908.1300000000 86 1816 51 48 1907.4700000000 1908.6500000000 1.1800000000 385 8039 1.0000000000 5 5 1907.9800000000 100.0000000000 48 100 569.9375000000 False False 1275 2775 1933 392 276 389 384 350 313 275 348 368 496 376 341 549 3303 286 425 414 370 370 403 312 321 393 294 372 392 725 407 1616 352 405 357 376 339 372 275 373 238 432 310 967 260 359 345 354 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 1817 1916.3000000000 86 1817 30 25 1915.7400000000 1917.0000000000 1.2600000000 387 2723 0.2093023255 11 86 1916.2800000000 1149.8003636139 25 100 736.0400000000 False False 1954 4149 1008 87 525 411 116 179 258 1590 78 68 564 583 451 580 59 1481 1866 477 340 88 1185 153 151 1818 1929.7900000000 86 1818 55 48 1929.3500000000 1930.4100000000 1.0600000000 391 3212 2.0000000000 1 4 1929.8300000000 156.4996358671 48 100 372.5625000000 False False 278 592 293 312 401 349 370 271 334 519 428 292 372 465 416 433 260 224 346 528 465 429 466 517 329 402 347 401 430 357 368 219 393 300 478 305 433 274 382 352 338 434 496 102 320 450 310 303 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 1819 1939.9200000000 86 1819 48 48 1939.2500000000 1940.5900000000 1.3400000000 397 1378 0.7956204379 105 137 1939.9200000000 376.5444210921 48 100 1876.3750000000 False False 2296 3335 1979 1538 1727 1729 2549 2577 1008 682 2035 1702 2563 1490 619 3168 1734 3043 3137 3472 683 3202 1038 1975 2259 2847 1332 3162 1592 2033 1441 1915 579 1331 1612 2487 1406 2537 533 2702 443 1746 1980 1861 1973 1223 402 1389 1820 1946.3500000000 86 1820 25 19 1945.2600000000 1947.5500000000 2.2900000000 399 406 7.0000000000 1 1 1946.3500000000 100.0000000000 19 100 150.0000000000 False False 227 614 137 66 85 75 207 181 107 167 58 199 181 63 88 62 178 92 63 1821 1977.0300000000 86 1821 38 31 1976.4400000000 1977.8900000000 1.4500000000 407 8699 1.0000000000 1 1 1977.0300000000 100.0000000000 31 100 75.1290322580 False False 63 68 73 58 70 73 76 78 96 65 64 87 67 62 85 81 68 91 78 102 55 78 80 104 81 80 69 64 83 65 65 1822 1985.7600000000 86 1822 53 41 1984.7100000000 1986.5300000000 1.8200000000 411 12594 1.0000000000 1 1 1985.7600000000 100.0000000000 41 100 105.5609756097 False False 124 176 145 70 69 74 93 141 64 89 86 80 105 168 175 132 113 224 156 74 82 121 117 135 160 70 72 123 94 58 103 75 114 59 95 77 57 92 99 101 66 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 1823 1997.4600000000 86 1823 48 47 1996.9600000000 1998.2400000000 1.2800000000 413 453 0.8606557377 115 122 1997.3900000000 124.0173942797 47 100 575.1702127659 False False 940 1998 1234 354 405 514 678 644 210 346 751 522 470 371 486 620 1216 596 493 539 885 504 770 363 572 436 726 516 513 432 580 512 276 356 487 428 435 491 606 212 483 585 860 517 397 383 321 1824 2035.6200000000 86 1824 36 27 2034.9700000000 2036.4000000000 1.4300000000 426 15196 1.0000000000 1 1 2035.6200000000 100.0000000000 27 100 111.5925925925 False False 76 114 73 142 99 139 215 54 149 62 80 317 88 145 68 94 75 173 105 146 61 134 69 79 106 56 94 1825 2044.0400000000 86 1825 70 55 2043.3500000000 2044.9000000000 1.5500000000 429 8055 0.6666666666 2 3 2044.0400000000 229.7458377057 55 100 136.2727272727 False False 105 83 147 163 115 144 155 86 140 175 122 154 77 201 116 90 145 84 176 113 100 133 100 107 141 128 116 542 175 133 117 145 132 112 123 120 113 117 127 119 158 154 175 134 97 118 141 121 138 152 130 157 122 103 104 1826 2070.8100000000 86 1826 49 48 2070.2900000000 2071.1400000000 0.8500000000 438 2825 69.0000000000 1 1 2070.8100000000 100.0000000000 48 100 327.9166666666 False False 284 593 320 334 341 327 384 366 262 336 364 319 336 371 261 411 326 362 399 427 241 439 354 365 273 345 327 375 365 253 340 331 177 265 294 339 316 311 177 469 180 351 323 288 321 289 210 299 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 1827 2078.5500000000 86 1827 48 48 2077.7200000000 2079.1000000000 1.3800000000 441 3994 0.8066298342 120 181 2078.5000000000 378.1771845093 48 100 1420.4583333333 False False 804 1691 825 1395 1448 1552 1684 1508 1364 1187 1461 1417 1893 1530 1205 1947 783 1993 1727 2017 1173 1783 1236 1637 1622 1894 1360 2096 1405 1101 1374 735 1080 1163 1594 1634 1723 1503 1098 1838 790 1485 1443 760 1374 1417 948 1485 1828 2089.2200000000 86 1828 52 48 2088.5900000000 2089.9500000000 1.3600000000 445 886 2.0000000000 1 1 2089.2200000000 100.0000000000 48 100 320.1458333333 False False 663 1311 315 456 213 343 342 336 278 227 414 225 318 279 196 253 823 314 224 213 300 255 272 367 238 200 262 393 249 282 452 356 224 248 212 220 275 216 260 248 151 213 479 393 185 259 203 212 1829 2130.1900000000 86 1829 52 48 2129.6800000000 2130.5800000000 0.9000000000 456 2676 2.0000000000 1 1 2130.1900000000 100.0000000000 48 100 143.7916666666 False False 174 138 155 142 135 131 152 133 154 139 165 149 149 136 140 147 155 150 152 169 137 154 157 132 140 155 167 163 143 112 128 151 112 109 133 162 145 166 130 187 114 142 118 128 163 147 113 129 1830 2136.8100000000 86 1830 48 48 2136.2400000000 2137.4700000000 1.2300000000 457 1624 0.9180327868 55 61 2136.8000000000 133.1400363027 48 100 6263.2500000000 False False 6745 4488 6096 6635 6271 6656 6112 6513 6111 6098 6410 6799 6689 6712 6852 5889 6196 6411 6002 5333 6840 5968 6455 5477 6619 6030 6030 6156 6194 5420 6835 6732 6169 6741 6214 6435 6454 6521 7004 5740 4169 6556 6397 6054 7063 6619 6117 6609 1831 2138.2600000000 86 1831 9 9 2137.8900000000 2138.5500000000 0.6600000000 458 4912 0.3000000000 9 10 2138.2600000000 100.0000000000 9 100 4817.8888888888 False False 6041 4581 5605 5094 3593 4718 3981 5181 4567 1832 2159.5000000000 86 1832 54 48 2158.9000000000 2160.0200000000 1.1200000000 464 14578 1.0000000000 1 1 2159.5000000000 100.0000000000 48 100 234.0416666666 False False 184 368 222 234 192 248 242 268 160 177 282 267 296 244 205 306 244 257 278 394 197 290 195 312 202 174 195 315 264 176 238 223 182 233 260 291 230 237 172 239 155 234 191 140 251 196 193 181 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 1833 2199.9300000000 86 1833 55 55 2199.7800000000 2200.0900000000 0.3100000000 475 2785 0.9333333333 12 45 2200.0000000000 2226.7589982656 55 100 12599.6181818182 False False 14057 12042 13196 14663 11518 12728 12815 8414 13525 10637 11851 12766 8194 14535 10684 14087 14039 12751 13204 13390 12601 13372 13550 13822 13362 14097 14038 13724 12852 10729 11404 14299 14365 14135 12127 13843 15015 12516 12738 12515 13270 13300 13213 12344 12287 9908 9506 8284 12537 12857 12917 11706 13617 12795 10238 1834 2216.6100000000 86 1834 15 12 2215.5500000000 2217.3100000000 1.7600000000 477 6237 1.0000000000 1 1 2216.6100000000 100.0000000000 12 100 74.0000000000 False False 72 91 56 70 61 126 59 78 66 90 65 54 1835 2242.9400000000 86 1835 50 46 2241.8900000000 2243.8400000000 1.9500000000 483 4437 1.0000000000 1 1 2242.9400000000 100.0000000000 46 100 264.4130434782 False False 277 405 710 133 261 178 190 338 140 281 208 244 171 148 228 248 497 667 494 461 155 1011 179 162 109 407 159 256 229 244 121 241 172 119 111 124 244 160 302 185 104 166 354 304 122 144 732a5665-46da-4ad4-9009-fa0688cf6398 Spermidine Amine (Poly) M000106 101 no C7H19N3 InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 124-20-9 ChEBI:16610 C00315 spermidine dbd92e38-0ed4-488e-9d1e-90e162742389 Spermidine (5TMS) A226002 101 C22H59N3Si5 True False False 1 1836 2247.7600000000 86 1836 46 46 2247.2300000000 2248.3200000000 1.0900000000 485 5500 0.6666666666 1 3 2247.6800000000 935.3504310435 46 100 2003.5217391304 False False 1372 812 158 2706 1736 2025 2395 2235 1926 2096 1859 3252 2588 2207 256 285 1142 966 3364 206 3321 2695 1867 948 2674 1689 1921 1332 2867 1424 3932 2128 2591 2661 3260 1541 2126 2136 1408 3586 2748 988 1544 3362 2206 1621 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 1837 2278.2000000000 86 1837 50 49 2277.6300000000 2279.0300000000 1.4000000000 492 1494 0.8173913043 70 115 2278.2100000000 770.6113188206 49 100 4494.1224489795 False False 3878 4348 4793 4593 4565 4683 4989 5025 4289 4596 5175 5046 4820 4364 4088 4744 4785 5052 4949 4898 4375 5196 4980 5451 4266 5178 4921 5093 5036 3549 4653 3657 3902 4829 4609 5169 4680 4599 4164 4860 2803 69 4324 5099 3243 4966 4520 4086 4255 1838 2283.7600000000 86 1838 48 47 2283.0400000000 2284.4800000000 1.4400000000 493 11322 1.0000000000 1 1 2283.7600000000 100.0000000000 47 100 288.4255319148 False False 266 280 271 339 365 323 239 300 244 404 228 296 300 256 485 287 401 261 378 281 349 342 457 221 358 290 383 355 172 329 225 83 258 284 371 333 221 282 97 160 340 284 217 357 255 79 250 1839 2293.7400000000 86 1839 48 34 2292.6800000000 2294.4600000000 1.7800000000 499 15297 1.0000000000 1 1 2293.7400000000 100.0000000000 34 100 85.6470588235 False False 70 128 76 98 102 79 89 94 73 93 89 106 91 83 70 114 90 72 88 86 102 84 111 54 61 87 87 77 51 96 81 59 75 96 1840 2326.4500000000 86 1840 19 15 2325.6800000000 2326.9300000000 1.2500000000 505 12 0.5625000000 8 16 2326.5000000000 140.9513558207 15 100 118.9333333333 False False 77 82 182 90 226 133 81 124 67 81 136 84 83 185 153 1841 2351.8600000000 86 1841 58 48 2350.3200000000 2352.5000000000 2.1800000000 514 3645 0.3333333333 3 24 2352.0400000000 323.0328625906 48 100 141.2500000000 False False 236 421 307 114 142 88 114 144 111 101 176 95 119 112 67 131 338 173 142 138 121 148 142 179 73 132 144 175 87 174 107 220 110 85 98 119 123 94 107 155 98 101 110 221 64 158 71 95 1842 2372.9800000000 86 1842 13 13 2372.4400000000 2373.6000000000 1.1600000000 518 5562 1.0000000000 1 1 2372.9800000000 100.0000000000 13 100 67.1538461538 False False 71 64 55 84 65 57 62 67 63 67 67 68 83 1843 2441.0200000000 86 1843 10 9 2440.5000000000 2441.5000000000 1.0000000000 535 9944 1.0000000000 1 1 2441.0200000000 100.0000000000 9 100 75.0000000000 False False 86 139 56 91 75 64 57 55 52 1844 2601.9300000000 86 1844 57 55 2601.2800000000 2602.9200000000 1.6400000000 566 4604 1.5000000000 2 2 2601.8700000000 100.0000000000 55 100 324.0909090909 False False 345 257 374 355 297 378 219 182 412 428 285 264 195 348 226 404 411 283 453 268 267 378 359 278 311 402 385 390 418 191 255 373 351 312 324 353 385 340 369 282 306 375 410 300 281 377 252 204 252 278 254 387 425 341 276 1845 2616.6300000000 86 1845 47 47 2615.9800000000 2617.0900000000 1.1100000000 569 1111 12.0000000000 4 4 2616.6100000000 100.0000000000 47 100 1770.7659574468 False False 1741 1652 1760 1603 1609 1565 1674 1769 2042 2105 1568 1803 1770 1678 2171 1766 1771 1794 1744 1792 2105 1821 1770 1752 1487 1662 1754 1786 1882 1712 1779 1851 2025 1951 1491 1752 1530 1726 2046 1708 1694 1499 1804 1964 1549 2205 1544 1846 2620.3300000000 86 1846 26 26 2619.1700000000 2620.9600000000 1.7900000000 569 10863 1.0000000000 1 1 2620.3300000000 100.0000000000 26 100 1323.0000000000 False False 371 1452 779 715 1800 1858 1814 1222 810 2033 1849 1238 1083 1418 1063 220 1709 1596 1546 1594 1727 610 1273 1620 2006 992 1847 2621.6200000000 86 1847 18 18 2621.3400000000 2622.4700000000 1.1300000000 569 1110 0.8181818181 36 44 2621.6300000000 225.5010014182 18 100 1694.3333333333 False False 464 1892 1881 1814 1980 328 1747 1747 2024 2145 1960 1464 1891 1683 1885 1993 1806 1794 1848 2738.3000000000 86 1848 57 45 2737.6800000000 2739.2800000000 1.6000000000 601 12933 1.0000000000 1 1 2738.3000000000 100.0000000000 45 100 329.9111111111 False False 512 1131 363 326 178 307 401 404 132 335 405 498 126 77 503 619 133 390 348 109 199 209 475 254 291 227 460 188 496 324 575 162 176 162 517 375 472 288 335 279 352 234 239 101 159 1849 2786.3300000000 86 1849 56 55 2785.8000000000 2786.8600000000 1.0600000000 615 611 5.0000000000 1 1 2786.3300000000 100.0000000000 55 100 606.3454545454 False False 665 462 709 691 537 700 485 276 695 833 590 506 336 681 423 651 562 508 964 507 448 734 753 537 742 560 628 725 745 570 505 698 682 535 551 578 620 663 799 577 592 677 795 630 459 793 471 385 496 577 497 679 770 665 432 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- Alkane M000563 101 n- C28H58 InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 630-02-4 ChEBI:32943 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- A280001 101 C28H58 630-02-4 True False False 1 1850 2799.9300000000 86 1850 55 55 2799.5500000000 2800.2200000000 0.6700000000 617 4134 0.8214285714 12 28 2800.0000000000 433.2978742636 55 100 4396.2181818181 False False 5110 3634 5118 4752 3843 4932 3938 2575 5104 4778 4654 4178 2454 5101 3388 5042 5598 4026 5365 3636 3542 4771 4651 4337 4882 4939 4909 5027 5361 4001 3516 4524 5347 3863 4036 4629 5401 5047 4684 3990 4469 5153 5338 4067 3469 4447 3417 2605 3726 3941 3809 4886 5220 4750 3812 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- Alkane M000567 101 n- C32H66 InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3 544-85-4 ChEBI:36020 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- A320001 101 C32H66 544-85-4 True False False 1 1851 3200.0000000000 86 1851 55 55 3199.5700000000 3200.4200000000 0.8500000000 712 5153 0.7500000000 15 16 3200.0000000000 126.4744626676 55 100 1101.2181818181 False False 1295 541 1836 1117 646 1539 663 359 1755 1598 809 618 398 1172 523 1281 1568 639 1578 774 559 1563 1646 804 1888 1209 1049 1242 1745 550 583 1448 1329 683 706 1221 1373 1286 2265 625 1157 1587 2096 735 492 1618 499 412 579 561 578 1886 1518 1752 614 1852 3599.7900000000 86 1852 81 50 3597.9100000000 3601.8600000000 3.9500000000 805 12613 1.0000000000 1 1 3599.7900000000 100.0000000000 50 100 127.5800000000 False False 132 62 124 153 202 81 72 196 215 103 144 86 125 117 154 63 195 112 195 130 123 174 96 114 80 187 71 70 114 125 71 87 130 125 111 233 75 116 95 241 98 171 97 147 91 110 102 216 152 96 1853 956.4600000000 87 1853 29 28 955.8300000000 957.2100000000 1.3800000000 1 4811 11.0000000000 1 1 956.4600000000 100.0000000000 28 100 498.5714285714 False False 553 75 633 144 553 692 598 312 445 599 726 478 558 656 495 518 676 589 268 79 661 554 618 488 180 618 479 715 1854 958.5100000000 87 1854 13 12 958.0800000000 958.9200000000 0.8400000000 3 5812 3.5000000000 1 2 958.4600000000 176.1879130739 12 100 480.0833333333 False False 429 173 520 658 640 481 471 660 472 603 549 105 1855 960.2500000000 87 1855 44 27 959.3600000000 962.1000000000 2.7400000000 3 14081 1.0000000000 1 1 960.2500000000 100.0000000000 27 100 211.5185185185 False False 229 849 1021 121 53 166 94 88 140 99 139 539 74 78 60 124 241 101 67 163 105 111 150 619 117 103 60 1856 965.8200000000 87 1856 11 10 965.2100000000 965.9900000000 0.7800000000 7 6953 1.0000000000 1 1 965.8200000000 100.0000000000 10 100 77.0000000000 False False 84 78 80 80 101 73 52 80 68 74 1857 970.9700000000 87 1857 101 54 969.0000000000 972.0200000000 3.0200000000 8 5931 1.0000000000 1 1 970.9700000000 100.0000000000 54 100 308.3518518518 False False 108 115 85 283 184 141 76 233 135 252 1312 204 208 142 284 137 114 178 146 1195 83 114 168 3869 100 118 153 133 230 116 105 104 227 1492 150 148 83 754 105 88 161 162 147 225 271 187 95 133 132 782 84 120 159 121 1858 974.3600000000 87 1858 45 45 974.0600000000 974.8400000000 0.7800000000 9 10171 1.0000000000 1 1 974.3600000000 100.0000000000 45 100 162.0888888888 False False 161 201 82 166 204 83 117 219 169 73 196 118 128 146 130 203 167 208 202 187 228 113 161 151 138 268 158 165 199 175 155 171 200 201 172 173 211 191 72 78 110 142 206 173 123 1859 978.1900000000 87 1859 27 22 977.6800000000 979.3100000000 1.6300000000 9 8936 1.0000000000 1 1 978.1900000000 100.0000000000 22 100 76.8181818181 False False 82 60 84 138 62 87 72 58 108 79 53 87 61 52 63 77 56 55 85 112 84 75 1860 984.0900000000 87 1860 47 37 983.3300000000 984.7600000000 1.4300000000 9 12282 1.0000000000 1 1 984.0900000000 100.0000000000 37 100 78.4324324324 False False 56 134 82 84 60 75 99 59 89 91 64 64 85 66 59 105 95 68 76 69 64 87 83 69 92 90 75 74 125 70 71 55 75 81 65 67 79 1861 988.4600000000 87 1861 56 55 988.1600000000 989.3200000000 1.1600000000 11 5115 1.0000000000 10 10 988.4700000000 100.0000000000 55 100 264.2545454545 False False 344 411 183 474 194 240 160 106 286 213 180 357 134 303 415 373 229 282 250 132 476 363 235 241 181 394 453 450 226 132 164 339 386 342 235 256 378 189 211 263 331 281 219 226 329 186 177 107 132 130 394 221 286 231 104 1862 995.5600000000 87 1862 9 9 995.4900000000 995.7400000000 0.2500000000 16 14916 1.0000000000 1 1 995.5600000000 100.0000000000 9 100 60.4444444444 False False 68 58 65 62 60 67 54 52 58 1863 999.7700000000 87 1863 62 55 999.0800000000 1000.3500000000 1.2700000000 17 13772 1.0000000000 1 1 999.7700000000 100.0000000000 55 100 173.9272727272 False False 127 125 167 136 131 201 122 372 138 348 191 90 319 147 393 160 98 117 113 70 521 174 101 147 196 115 132 112 128 161 163 158 176 178 146 157 129 120 137 148 145 129 159 118 116 471 130 351 111 109 349 176 116 131 91 1864 1006.1800000000 87 1864 22 19 1005.5500000000 1006.6200000000 1.0700000000 20 6586 1.0000000000 1 1 1006.1800000000 100.0000000000 19 100 80.5789473684 False False 67 57 82 55 110 119 75 120 66 73 84 66 79 102 83 85 72 65 71 1865 1014.3100000000 87 1865 50 46 1013.8600000000 1015.0400000000 1.1800000000 24 4719 1.0000000000 1 1 1014.3100000000 100.0000000000 46 100 106.5217391304 False False 72 117 110 103 61 134 77 136 148 139 90 177 91 56 139 81 180 61 87 109 84 128 78 129 100 87 78 179 121 88 100 92 139 86 82 60 130 127 183 128 63 123 82 75 68 122 1866 1017.4600000000 87 1866 55 54 1017.1100000000 1018.7200000000 1.6100000000 24 5067 1.0000000000 1 3 1017.4600000000 205.3044053588 54 100 324.0740740740 False False 528 405 543 360 292 471 213 97 461 340 227 90 142 677 94 394 346 249 144 180 206 567 574 316 487 101 548 279 511 252 335 333 665 171 306 546 502 261 184 499 319 435 151 313 361 66 138 158 207 322 524 303 120 187 1867 1030.5000000000 87 1867 56 55 1030.0500000000 1031.3500000000 1.3000000000 29 1794 3.0000000000 1 1 1030.5000000000 100.0000000000 55 100 443.2727272727 False False 488 606 154 700 473 225 315 662 251 225 413 587 618 531 738 568 392 529 292 304 939 314 281 504 74 765 618 784 153 536 417 676 421 673 445 237 619 239 190 521 308 312 155 426 618 129 691 558 402 284 741 128 371 291 489 1868 1044.7100000000 87 1868 69 45 1043.6800000000 1046.2400000000 2.5600000000 33 11600 1.0000000000 1 1 1044.7100000000 100.0000000000 45 100 119.6000000000 False False 66 83 143 84 78 62 71 68 61 140 200 74 94 67 212 226 114 69 85 118 168 101 226 101 166 76 214 101 153 82 116 147 139 79 135 115 202 128 152 170 95 79 103 130 89 1869 1051.9500000000 87 1869 45 41 1050.6400000000 1052.9300000000 2.2900000000 36 10376 1.0000000000 1 1 1051.9500000000 100.0000000000 41 100 225.8780487804 False False 299 144 353 196 109 271 162 199 219 250 334 145 251 214 189 172 153 238 349 267 175 97 325 291 364 143 195 124 274 382 242 331 187 160 243 229 151 276 267 149 142 1870 1065.2400000000 87 1870 44 33 1063.6300000000 1066.9400000000 3.3100000000 40 13178 1.0000000000 1 2 1065.2400000000 105.0065764427 33 100 84.3333333333 False False 69 171 62 67 90 95 79 68 125 64 68 99 125 77 58 83 93 102 69 68 54 57 100 68 77 73 72 67 116 84 88 101 94 1871 1075.5200000000 87 1871 8 8 1075.4300000000 1075.7400000000 0.3100000000 46 13096 1.0000000000 1 1 1075.5200000000 100.0000000000 8 100 77.1250000000 False False 67 100 77 66 87 75 77 68 1872 1076.5700000000 87 1872 10 8 1076.4500000000 1077.1500000000 0.7000000000 46 5818 1.0000000000 1 1 1076.5700000000 100.0000000000 8 100 84.8750000000 False False 57 112 66 74 117 80 103 70 1873 1084.8400000000 87 1873 53 53 1084.1200000000 1086.0200000000 1.9000000000 48 3145 18.0000000000 1 1 1084.8400000000 100.0000000000 53 100 1538.8867924528 False False 1768 829 2917 1347 1179 2580 1776 697 1254 882 1761 1039 694 2512 1717 2894 980 969 1639 1826 2551 1176 1007 1781 1252 1300 1408 1404 1001 1896 1314 1344 1021 1224 2494 2852 2987 1237 1226 1272 1355 1248 953 1208 2244 1403 1527 1601 1321 1302 1563 959 1870 1874 1088.4900000000 87 1874 50 49 1087.5800000000 1089.7000000000 2.1200000000 48 4684 1.6000000000 4 5 1088.5100000000 251.8684485841 49 100 516.3469387755 False False 477 787 741 88 128 751 791 952 155 699 611 245 432 58 790 926 275 587 693 762 374 733 768 548 618 672 174 605 604 758 688 206 116 625 708 596 607 633 815 619 325 220 90 89 521 506 190 847 98 1875 1094.9800000000 87 1875 34 23 1093.3800000000 1095.7600000000 2.3800000000 52 12249 1.0000000000 1 1 1094.9800000000 100.0000000000 23 100 105.0000000000 False False 58 80 62 79 140 105 201 220 56 193 57 82 87 116 97 83 136 85 75 124 111 99 69 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 1876 1104.2800000000 87 1876 56 55 1104.0400000000 1104.8100000000 0.7700000000 56 4478 0.9375000000 6 16 1104.2400000000 5436.3131233093 55 100 1732.8727272727 False False 676 509 1376 714 664 794 722 7826 1315 4030 3348 1072 6316 206 9308 699 134 631 784 396 6326 742 588 873 3645 690 274 313 1204 770 774 437 476 1191 1014 510 1237 718 3192 743 399 789 780 2910 714 4459 2352 6469 521 293 3629 428 236 3212 880 1877 1112.2800000000 87 1877 30 25 1111.6500000000 1113.3200000000 1.6700000000 59 8803 2.0000000000 1 1 1112.2800000000 100.0000000000 25 100 243.7600000000 False False 117 112 60 605 64 64 260 696 81 486 206 64 203 91 370 60 115 365 165 741 78 164 320 94 513 1878 1118.2700000000 87 1878 13 12 1117.7300000000 1118.7400000000 1.0100000000 63 9787 1.0000000000 2 2 1118.3200000000 103.1962182145 12 100 139.6666666666 False False 63 130 457 87 59 127 65 51 337 85 126 89 0f3d1985-dba7-4525-92f5-cef822a2a08f NA114002 (classified unknown) A114002 101 True False False 1 1879 1131.2400000000 87 1879 52 52 1130.2400000000 1132.1000000000 1.8600000000 70 1857 0.6785714285 13 28 1131.1400000000 9987.7444342212 52 100 3493.7884615384 False False 437 66 6697 843 1159 8877 4486 3315 210 3168 16492 3031 2334 5618 2883 4038 9328 1818 1423 7826 1757 892 509 1430 2306 1174 708 9393 1316 146 1935 2105 6305 10073 1269 4138 1230 227 1639 1832 1889 327 6891 3328 3982 6058 10581 1317 2588 2473 919 6891 1880 1146.1100000000 87 1880 49 49 1145.7600000000 1146.7500000000 0.9900000000 72 4566 1.0000000000 1 1 1146.1100000000 100.0000000000 49 100 419.3061224489 False False 428 763 485 442 471 391 376 411 295 408 454 450 369 500 460 364 69 461 464 542 514 421 588 436 277 462 473 427 365 435 448 443 524 344 387 428 375 374 465 378 555 362 273 316 366 441 385 327 354 8eb2668c-d303-4401-a7d5-8abd6b79b75f Leucine Acid (Amino) M000025 101 DL- C6H13NO2 InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) 328-38-1 ChEBI:25017 C16439 leucine 7079db92-7cb7-42a9-b202-f06f9425155e Leucine (1TMS) A118001 101 C9H21NO2Si True False False 1 1881 1152.2400000000 87 1881 51 47 1151.5800000000 1153.0800000000 1.5000000000 74 4788 1.0000000000 2 2 1152.2900000000 100.0000000000 47 100 240.0851063829 False False 522 311 235 142 107 93 184 127 160 156 180 70 196 183 70 2387 192 237 224 162 203 234 178 178 145 222 227 200 315 158 484 76 277 185 175 171 148 154 222 145 63 68 443 149 198 186 142 1882 1162.2600000000 87 1882 59 55 1161.8700000000 1162.7900000000 0.9200000000 78 4723 0.7142857142 3 7 1162.3000000000 428.5059729165 55 100 197.6363636363 False False 141 204 108 198 180 123 166 287 147 198 207 401 226 147 253 186 126 205 393 151 225 134 155 158 154 349 169 206 148 218 115 187 111 236 162 157 165 262 215 214 149 203 153 370 181 194 386 250 114 88 158 145 149 344 199 1883 1177.6900000000 87 1883 48 47 1175.8800000000 1178.7700000000 2.8900000000 85 11573 1.0000000000 1 1 1177.6900000000 100.0000000000 47 100 1304.9361702127 False False 2315 1018 855 1013 293 565 1847 605 1025 957 662 559 733 991 1362 5083 3346 1829 3829 1001 2680 1043 1529 1390 1741 689 2672 1027 1220 612 1469 440 759 593 1568 636 2232 1046 1830 814 465 439 1908 544 722 1013 363 1884 1182.9000000000 87 1884 14 10 1182.1200000000 1183.2400000000 1.1200000000 88 10425 1.0000000000 1 1 1182.9000000000 100.0000000000 10 100 81.2000000000 False False 88 78 106 94 67 87 62 64 84 82 1885 1189.0800000000 87 1885 67 43 1187.8000000000 1190.2500000000 2.4500000000 89 14285 1.0000000000 1 1 1189.0800000000 100.0000000000 43 100 91.9302325581 False False 107 66 220 72 130 88 72 116 63 69 103 110 84 151 75 72 109 75 105 76 56 73 54 71 66 86 75 58 125 150 147 55 103 72 84 65 60 99 146 102 83 63 97 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 1886 1196.8200000000 87 1886 41 41 1196.2600000000 1197.5200000000 1.2600000000 91 3758 0.6923076923 5 26 1196.7900000000 1218.5050372460 41 100 3206.7317073170 False False 1521 1277 2928 1261 1206 3674 6726 749 1697 1586 4917 14910 1689 1826 1057 1681 6179 1334 3804 1343 1246 1609 4812 1885 3300 1622 6189 10100 3627 1164 2909 1187 7046 1149 3282 798 1106 2477 4779 7840 1984 1887 1200.1100000000 87 1887 43 41 1199.6000000000 1200.9700000000 1.3700000000 93 5706 1.0000000000 1 1 1200.1100000000 100.0000000000 41 100 159.5853658536 False False 292 249 167 175 95 102 59 229 160 252 244 137 253 153 103 252 269 172 160 68 161 177 70 92 128 237 146 218 90 167 117 153 68 261 226 73 207 145 90 59 67 1888 1204.6300000000 87 1888 57 48 1203.9800000000 1205.4400000000 1.4600000000 95 10045 1.0000000000 1 1 1204.6300000000 100.0000000000 48 100 152.0625000000 False False 179 171 249 124 160 139 103 104 174 154 110 235 235 179 125 232 114 127 181 64 273 225 234 126 131 76 212 172 211 158 69 141 93 141 182 130 124 134 166 109 132 195 84 240 83 111 120 68 1889 1211.4100000000 87 1889 27 25 1210.9300000000 1211.7900000000 0.8600000000 96 8815 1.0000000000 1 1 1211.4100000000 100.0000000000 25 100 72.3200000000 False False 82 67 64 66 72 63 88 68 65 62 68 72 95 68 61 75 76 59 64 79 81 60 93 73 87 1890 1222.4000000000 87 1890 28 24 1221.7500000000 1223.1900000000 1.4400000000 103 12813 1.0000000000 1 1 1222.4000000000 100.0000000000 24 100 92.9583333333 False False 146 81 111 69 90 73 87 140 108 87 97 90 70 66 71 164 87 76 99 93 106 88 74 58 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 1891 1236.1100000000 87 1891 54 54 1235.5200000000 1236.5900000000 1.0700000000 108 1612 1.0000000000 8 26 1236.1000000000 1792.6597652800 54 100 9233.7407407407 False False 10925 9156 11150 8743 9838 7688 6887 10325 10624 8296 9070 6985 10354 8149 9920 8982 8971 11743 7926 8934 10209 10324 8689 10621 10322 10595 10361 9863 8317 7647 10158 10470 8881 8501 9835 9432 9276 9856 8624 10060 10229 9801 8351 9053 9940 7815 6987 7212 7802 8357 9582 9742 9749 7295 1892 1241.0400000000 87 1892 59 47 1240.4700000000 1241.8000000000 1.3300000000 110 14807 1.0000000000 1 1 1241.0400000000 100.0000000000 47 100 113.1063829787 False False 79 195 96 196 154 66 82 91 100 70 72 119 103 110 293 85 78 212 85 78 78 91 89 82 85 112 83 112 103 64 82 149 164 196 113 69 80 82 115 104 98 96 210 238 79 99 79 1893 1248.7400000000 87 1893 53 47 1248.2200000000 1249.7100000000 1.4900000000 113 9157 0.5000000000 3 4 1248.7400000000 282.5209983662 47 100 180.9574468085 False False 108 284 216 187 182 173 97 215 236 176 198 219 184 103 215 78 87 129 62 232 118 338 147 183 197 237 81 288 134 195 179 157 91 257 188 228 76 243 246 226 302 227 123 125 167 134 237 1894 1253.0400000000 87 1894 49 49 1252.4900000000 1253.6900000000 1.2000000000 114 4352 0.9122807017 17 57 1253.0500000000 3212.3736402348 49 100 7387.0000000000 False False 7049 4652 10541 7862 6919 7200 11399 5571 3204 9494 9283 6746 7097 5176 7735 87 8617 12288 9013 11241 3792 11476 7161 8811 9818 9014 8332 12651 7601 4981 9669 6361 2426 9866 7906 11450 8745 8956 3107 11926 59 2434 5943 5951 5443 9387 8416 4062 5045 587ce5aa-008a-469c-ab39-82cc4d0ca779 Ethanolamine Alcohol (Amino) M000096 101 no C2H7NO InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 141-43-5 ChEBI:16000 C00189 ethanolamine 3771176a-f95b-494a-8172-e57260ac372c Ethanolamine (3TMS) A128002 101 C11H31NOSi3 5630-81-9 True False False 1 1895 1259.4100000000 87 1895 55 55 1259.1200000000 1259.7200000000 0.6000000000 118 3853 1.0000000000 7 18 1259.4500000000 1259.2538229466 55 100 9656.3636363636 False False 8883 10979 8100 10724 9619 8252 9038 8490 9546 9714 9095 11864 8409 7999 9517 9441 8808 10979 12901 8521 9895 9114 8463 9619 10541 12431 8683 10364 9291 9585 8127 10347 9489 10917 9565 8969 9240 11423 10868 10798 9199 10845 9441 11261 10217 8268 9584 8145 8401 8668 8974 9435 9646 11967 8441 1896 1262.7200000000 87 1896 13 13 1262.4000000000 1263.0200000000 0.6200000000 118 2037 0.3333333333 4 9 1262.5600000000 160.8425383432 13 100 338.0769230769 False False 185 489 163 840 376 105 134 85 503 231 517 75 692 1897 1273.0900000000 87 1897 61 55 1272.6300000000 1273.9800000000 1.3500000000 121 8157 1.0000000000 1 1 1273.0900000000 100.0000000000 55 100 249.7272727272 False False 278 231 289 260 273 212 245 199 277 260 220 243 168 303 135 234 167 210 289 222 169 340 371 254 319 284 296 250 333 164 246 274 239 235 215 282 268 296 298 236 242 204 298 261 282 228 244 170 192 201 153 331 326 257 262 1898 1280.5800000000 87 1898 12 9 1280.1000000000 1280.8500000000 0.7500000000 126 12192 1.0000000000 1 1 1280.5800000000 100.0000000000 9 100 76.8888888888 False False 89 69 113 64 64 78 86 58 71 1899 1289.9600000000 87 1899 51 50 1289.4200000000 1290.6200000000 1.2000000000 128 3946 0.8571428571 7 28 1289.9600000000 1164.6940290973 50 100 2720.6800000000 False False 2600 5177 2111 3469 2921 2444 2376 58 2999 2266 2219 2729 3723 1845 2876 2776 2430 69 3437 3660 3170 3376 2562 4034 3051 3044 3087 2772 3091 3860 3515 1997 2851 2365 1455 2698 3250 3459 3240 2403 2394 4159 1732 2080 1861 1914 2948 3089 2174 2218 1900 1296.2900000000 87 1900 45 42 1295.7300000000 1296.9700000000 1.2400000000 130 1988 0.1034482758 16 58 1296.3200000000 7135.6962322222 42 100 1875.1428571428 False False 962 1098 8758 571 511 1848 4558 1037 539 1135 463 9888 179 9294 1526 1727 871 3613 1274 188 787 505 3416 189 1011 147 787 1567 3073 295 189 305 818 411 1210 895 5420 5195 972 493 184 847 b72ba06c-60e9-4a83-a24a-a2d7f465bb65 Glycine Acid (Amino) M000031 101 no C2H5NO2 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) 56-40-6 ChEBI:15428 C00037 glycine 4ca0f2ad-18d5-4044-8350-504ffe609b2c Glycine (3TMS) A133001 101 C11H29NO2Si3 5630-82-0 True False False 1 1901 1301.9700000000 87 1901 51 51 1301.5500000000 1302.6100000000 1.0600000000 132 4404 0.7333333333 7 15 1302.0300000000 514.4271833616 51 100 1798.1568627451 False False 1325 2891 2657 1143 1407 1331 3012 2001 1290 758 1515 80 1184 1985 988 1217 3928 429 1707 1475 2272 3053 746 1445 952 2021 1576 2645 860 1811 986 1524 1740 1576 1009 1411 1320 1814 1283 2888 914 1766 115 794 2164 2765 11513 1434 1290 779 2917 37e8fffb-70da-4399-b724-476bd8715ef0 Succinic acid Acid (Dicarboxylic) M000074 101 C4H6O4 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) 110-15-6 ChEBI:15741 C00042 succinate 1f4c55c2-6f41-4b79-b994-aacdf9d87c19 Succinic acid (2TMS) A134001 101 C10H22O4Si2 40309-57-7 True False False 1 1902 1309.1600000000 87 1902 47 47 1308.8900000000 1309.5300000000 0.6400000000 136 1808 0.7500000000 18 24 1309.2200000000 168.5817453329 47 100 477.5106382978 False False 349 439 411 393 462 350 424 481 1054 331 426 312 439 817 331 601 415 334 420 1212 369 590 543 266 309 510 386 387 308 353 305 859 477 448 328 421 284 1046 369 699 336 370 450 390 384 779 476 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 1903 1319.2800000000 87 1903 49 49 1318.9700000000 1319.6800000000 0.7100000000 140 3075 0.9473684210 28 57 1319.2300000000 934.1234200495 49 100 1745.1020408163 False False 473 1094 524 1967 1366 1445 2395 1552 1660 1900 1709 101 1799 2115 1468 2202 2365 578 1875 1976 2151 2624 1937 1882 2505 1866 1580 1682 2851 1807 1087 1836 525 2621 1017 2307 2111 2158 1553 2486 1870 1923 2189 1731 930 1458 2153 2320 1786 1904 1345.1000000000 87 1904 58 48 1344.3700000000 1345.9600000000 1.5900000000 153 8469 1.0000000000 1 1 1345.1000000000 100.0000000000 48 100 159.6458333333 False False 68 104 67 196 171 198 151 164 171 252 130 167 138 211 211 128 61 99 105 133 316 146 255 150 190 175 184 122 165 102 190 104 250 159 145 162 211 83 239 175 267 108 128 83 131 192 191 115 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 1905 1350.0500000000 87 1905 50 48 1349.7600000000 1350.2700000000 0.5100000000 154 4216 0.8627450980 28 51 1350.0200000000 572.3097032603 48 100 1428.2708333333 False False 625 1186 2268 711 807 2150 3142 975 1026 219 2509 1158 6313 576 244 5918 707 1029 1274 2657 262 890 629 1478 919 2011 601 964 552 947 2246 1145 1622 921 599 957 803 2038 172 828 255 4321 4027 830 1048 852 219 927 1906 1354.7700000000 87 1906 9 7 1354.5200000000 1354.8600000000 0.3400000000 155 11560 1.0000000000 1 1 1354.7700000000 100.0000000000 7 100 103.7142857142 False False 84 137 101 160 76 63 105 1907 1364.5200000000 87 1907 28 20 1364.0300000000 1365.2000000000 1.1700000000 159 7213 0.1818181818 11 11 1364.7700000000 141.9444979560 20 100 83.3000000000 False False 74 100 67 51 60 66 76 127 58 189 81 90 71 61 66 60 83 79 113 94 1908 1368.7300000000 87 1908 61 45 1367.7300000000 1369.6400000000 1.9100000000 161 2876 3.0000000000 1 1 1368.7300000000 100.0000000000 45 100 131.4000000000 False False 98 201 220 112 109 145 158 69 82 85 193 90 102 295 82 319 103 82 64 135 125 70 77 153 207 130 141 83 63 115 87 159 136 176 87 61 123 107 88 308 254 185 64 87 83 1909 1373.8000000000 87 1909 51 48 1373.4900000000 1375.0600000000 1.5700000000 163 5670 0.4285714285 3 7 1373.7800000000 1340.6759946066 48 100 808.7500000000 False False 665 806 761 768 785 789 731 1138 1164 785 705 880 1289 787 913 1573 813 1174 580 665 1039 595 740 905 566 496 1195 952 641 562 453 490 818 680 748 510 642 672 1468 875 655 1062 837 692 635 613 802 706 f172da52-dc56-437b-a5e1-871d6803822c NA A141006 101 True False False 1 1910 1390.2800000000 87 1910 48 48 1389.9200000000 1390.5100000000 0.5900000000 171 4958 0.9655172413 18 29 1390.2400000000 173.4815565692 48 100 625.7916666666 False False 351 889 564 450 570 462 467 439 801 1014 489 547 361 754 1178 594 670 575 427 1079 1057 947 767 402 564 560 770 460 615 458 439 342 785 748 605 412 559 471 1060 712 646 449 449 436 568 656 878 542 1911 1400.7100000000 87 1911 17 17 1400.1800000000 1401.3100000000 1.1300000000 178 4571 0.1538461538 7 13 1400.7600000000 140.5047275657 17 100 88.8823529411 False False 93 185 93 61 54 79 211 85 53 60 108 61 76 68 64 97 63 6d51580a-d60a-41ea-97d9-9466692782c4 D140626 A140018 101 True False False 1 1912 1405.7700000000 87 1912 50 48 1405.3500000000 1406.0500000000 0.7000000000 180 4928 0.8928571428 21 28 1405.7800000000 206.5099641322 48 100 437.0625000000 False False 271 599 320 387 441 433 565 549 235 312 586 543 546 310 184 714 473 697 699 471 304 864 357 449 509 575 321 794 437 503 308 290 188 205 374 517 377 494 259 717 232 420 562 196 457 314 250 371 1913 1408.8100000000 87 1913 7 7 1408.6000000000 1408.9100000000 0.3100000000 181 3559 3.0000000000 1 1 1408.8100000000 100.0000000000 7 100 243.4285714285 False False 226 157 205 267 312 243 294 1914 1411.0900000000 87 1914 48 48 1410.8400000000 1411.3200000000 0.4800000000 182 10911 1.0000000000 1 1 1411.0900000000 100.0000000000 48 100 950.0000000000 False False 435 902 1386 592 739 875 895 699 989 1595 990 1038 866 1114 1483 1002 762 999 587 1822 1469 1674 1305 641 568 1082 1527 865 752 572 956 557 1385 960 699 723 795 572 1270 1057 791 737 764 215 1052 1088 914 840 1915 1418.3300000000 87 1915 55 55 1417.9300000000 1418.6100000000 0.6800000000 187 1829 1.0000000000 2 3 1418.4400000000 181.0763808804 55 100 650.6909090909 False False 780 720 821 591 679 789 889 717 640 569 638 189 601 714 860 675 883 451 165 863 840 807 756 739 860 254 629 462 723 640 753 544 755 461 803 621 873 834 543 401 698 595 763 161 622 766 290 797 822 884 794 647 590 161 666 1916 1421.3000000000 87 1916 32 31 1421.0600000000 1421.7000000000 0.6400000000 188 3458 2.0000000000 1 1 1421.3000000000 100.0000000000 31 100 312.6774193548 False False 247 121 78 182 966 75 116 70 367 958 55 1203 74 422 70 199 319 249 203 136 320 89 131 873 84 506 87 69 215 1132 77 1917 1428.4100000000 87 1917 55 55 1428.1200000000 1428.6700000000 0.5500000000 192 5734 0.8888888888 9 9 1428.4000000000 100.0000000000 55 100 462.8363636363 False False 495 453 470 498 492 541 548 363 521 323 479 326 381 488 495 471 593 417 292 525 535 444 427 533 555 443 426 427 526 464 479 459 493 414 505 464 496 555 469 381 474 400 533 371 481 465 381 461 549 498 477 478 439 351 432 1918 1442.1900000000 87 1918 67 55 1441.5700000000 1442.6500000000 1.0800000000 196 9919 1.0000000000 1 1 1442.1900000000 100.0000000000 55 100 110.9818181818 False False 83 128 106 120 108 127 114 117 85 93 110 88 103 112 132 111 130 94 75 134 140 133 128 121 140 88 141 106 110 85 108 142 133 77 130 80 129 129 134 58 94 111 121 70 141 126 80 115 135 111 124 119 113 59 103 1919 1451.9000000000 87 1919 60 55 1451.5500000000 1452.3800000000 0.8300000000 201 5799 2.0000000000 1 1 1451.9000000000 100.0000000000 55 100 175.9090909090 False False 191 156 216 176 158 198 161 194 182 169 189 137 173 199 204 182 185 187 94 215 191 183 178 164 201 137 169 158 199 156 174 176 135 186 181 188 219 198 165 151 187 193 218 111 163 192 132 186 169 209 179 209 185 120 147 e1c96184-edca-44c4-bb80-68492e5bf368 NA145015 A145015 101 True False False 1 1920 1455.4000000000 87 1920 55 55 1455.1800000000 1455.7100000000 0.5300000000 202 4792 1.0000000000 12 24 1455.4000000000 510.5393096856 55 100 1333.3636363636 False False 1430 1598 1614 1347 1445 1581 1647 1123 1471 840 1443 575 1091 1485 1510 1418 1699 1111 478 1775 1623 1490 1513 1515 1682 744 1597 1220 1505 1259 1495 1343 1433 1009 1571 1418 1671 1622 1213 1016 1446 1276 1576 478 1368 1217 632 1319 1576 1694 1617 1345 1422 509 1240 1921 1462.9300000000 87 1921 48 48 1462.5900000000 1463.3000000000 0.7100000000 206 1087 64.0000000000 1 1 1462.9300000000 100.0000000000 48 100 4581.5833333333 False False 3006 5651 4795 4163 5390 4853 5518 5933 3510 6532 5477 3558 4693 3661 4502 8103 4128 4944 6710 8228 5043 8838 4451 3403 3871 6304 4188 3860 3632 3305 3829 2228 3946 3317 3228 4519 3584 3943 4267 6126 2495 4630 5223 2525 5616 3539 3524 3127 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 1922 1475.7800000000 87 1922 49 49 1475.4600000000 1476.4700000000 1.0100000000 211 619 0.8965517241 41 87 1475.7400000000 825.6656638558 49 100 3736.1224489795 False False 1163 2444 1855 2937 3045 3157 1811 1696 3540 11753 2449 94 2083 2360 4788 12538 3088 1473 2371 1622 2568 12418 2200 5742 3523 2049 2039 4705 2082 2870 943 3113 765 10739 4799 3514 2074 3062 1395 10849 2360 7024 2390 3080 1574 2507 3797 10148 2474 1923 1488.7000000000 87 1923 53 42 1488.0300000000 1489.4500000000 1.4200000000 217 4626 2.0000000000 1 1 1488.7000000000 100.0000000000 42 100 91.0714285714 False False 142 217 171 69 69 79 63 73 82 79 78 81 104 198 84 62 74 63 99 92 62 58 91 107 78 88 91 146 100 58 96 65 62 101 92 76 92 85 59 72 66 101 1924 1500.0000000000 87 1924 55 55 1499.6200000000 1500.7900000000 1.1700000000 221 7018 1.0000000000 1 1 1500.0000000000 100.0000000000 55 100 364.7454545454 False False 389 378 544 373 370 427 436 212 305 239 310 392 211 440 331 413 501 345 343 724 304 315 327 313 348 372 413 317 400 268 297 400 371 312 322 371 349 443 286 285 360 361 388 369 338 271 249 282 716 528 351 302 375 365 310 1925 1508.0900000000 87 1925 40 34 1507.4300000000 1508.6500000000 1.2200000000 226 3606 1.8000000000 3 5 1508.0400000000 293.2782280503 34 100 201.5882352941 False False 199 181 79 254 244 109 106 196 106 344 100 450 95 96 83 211 74 152 148 181 204 882 176 56 181 191 101 110 206 484 346 91 300 118 1926 1515.6800000000 87 1926 48 47 1515.3600000000 1516.2600000000 0.9000000000 229 10271 1.0000000000 1 1 1515.6800000000 100.0000000000 47 100 1262.7234042553 False False 807 854 674 1761 1787 831 628 1045 1634 1681 891 1174 406 1671 3408 355 485 591 1028 682 1763 1057 1824 1346 1277 873 1355 916 1447 1080 808 621 1304 3002 1430 2389 915 2905 1883 645 473 478 811 1382 1264 2818 889 1927 1522.0900000000 87 1927 51 45 1521.5600000000 1522.8400000000 1.2800000000 232 4843 1.0000000000 1 2 1522.0800000000 620.1648444856 45 100 347.5111111111 False False 191 521 286 371 309 106 348 83 323 465 340 150 301 320 452 751 386 202 142 594 271 592 296 239 429 272 440 177 633 420 353 293 339 283 411 387 468 123 412 437 156 309 433 566 258 1928 1524.0000000000 87 1928 10 10 1523.4300000000 1524.2400000000 0.8100000000 232 12695 1.0000000000 1 1 1524.0000000000 100.0000000000 10 100 818.2000000000 False False 246 926 226 1506 1649 842 941 1248 394 204 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate 0929c255-892a-4196-b906-54a5d809fa72 Glutamic acid (2TMS) A154002 101 C11H25NO4Si2 True False False 1 1929 1527.6500000000 87 1929 48 48 1527.2200000000 1528.0800000000 0.8600000000 234 4162 0.6896551724 13 29 1527.6400000000 617.4885549888 48 100 2443.8750000000 False False 1282 1978 792 3538 3222 2168 1165 1989 3240 4541 1954 2272 480 4086 5570 809 730 1146 2099 1028 4467 2789 3855 2187 2510 1494 3557 1277 3977 1150 2721 849 1335 3596 4384 2021 3565 1609 5029 3092 2239 1190 1019 1265 2243 2848 4971 1978 1930 1537.1000000000 87 1930 38 30 1536.2400000000 1538.0500000000 1.8100000000 240 8766 1.0000000000 2 2 1537.1500000000 101.8039238830 30 100 84.9333333333 False False 108 260 76 71 68 68 57 69 96 82 87 80 76 68 83 86 87 76 92 102 80 75 57 76 72 68 66 71 117 74 1931 1543.1200000000 87 1931 51 49 1542.8000000000 1543.7400000000 0.9400000000 244 5007 6.0000000000 1 1 1543.1200000000 100.0000000000 49 100 416.1632653061 False False 439 651 395 423 430 409 338 537 75 344 471 381 412 226 524 504 370 661 427 427 375 660 378 448 476 359 285 523 421 374 361 276 305 509 469 396 296 365 316 949 488 348 294 311 425 418 344 443 336 1932 1552.6800000000 87 1932 49 48 1552.2300000000 1553.0500000000 0.8200000000 248 3975 12.0000000000 1 1 1552.6800000000 100.0000000000 48 100 489.1041666666 False False 601 905 694 463 555 428 537 551 370 358 552 491 546 398 224 624 1022 542 619 635 385 643 434 622 491 559 411 609 338 565 415 520 266 266 357 476 349 497 319 602 214 608 541 432 454 372 257 360 1933 1557.8600000000 87 1933 50 36 1556.9800000000 1558.5000000000 1.5200000000 250 2647 0.5000000000 1 4 1557.9000000000 127.8109506713 36 100 92.3888888888 False False 69 166 86 77 65 91 68 128 62 58 115 113 130 62 98 65 84 101 75 95 85 71 106 74 94 109 113 105 101 118 113 67 66 74 94 128 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 1934 1570.4800000000 87 1934 48 48 1570.2100000000 1570.8400000000 0.6300000000 256 57 0.8070175438 26 57 1570.4800000000 600.9383429819 48 100 1480.5000000000 False False 666 1465 1034 1147 960 1370 1575 1965 1059 1336 1270 1312 2026 1318 1357 3141 982 3260 2494 1651 1636 2675 1218 1244 1744 1823 1217 3139 1442 1231 1138 1085 1443 1161 1299 1684 1262 1377 1236 1874 884 1252 1513 660 1082 1282 947 1128 1935 1583.4500000000 87 1935 39 34 1582.9500000000 1583.9800000000 1.0300000000 262 2556 0.6764705882 24 34 1583.4800000000 375.4828233488 34 100 703.4411764705 False False 752 1719 70 724 1110 1171 66 242 200 381 1016 1301 1804 1229 934 154 1107 1276 109 147 948 280 1176 58 123 204 300 797 368 1357 730 1389 548 127 1936 1599.4100000000 87 1936 52 48 1598.9900000000 1599.7600000000 0.7700000000 272 3912 6.0000000000 1 1 1599.4100000000 100.0000000000 48 100 424.4166666666 False False 268 439 626 466 442 438 291 311 546 502 469 330 216 440 538 313 311 369 291 427 421 433 479 487 415 399 423 326 632 384 460 336 347 454 704 429 505 335 640 479 380 534 364 273 303 411 613 373 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 1937 1612.2400000000 87 1937 49 48 1611.6500000000 1612.5100000000 0.8600000000 276 342 0.8461538461 37 52 1612.2600000000 270.4221387685 48 100 710.8333333333 False False 148 450 894 645 369 865 1062 707 585 534 920 744 1552 536 502 1488 466 357 366 922 1032 444 816 795 505 597 902 434 326 232 880 261 2313 854 430 744 676 655 370 494 773 1388 1328 205 558 1053 434 509 1938 1616.8300000000 87 1938 41 31 1616.2000000000 1617.6400000000 1.4400000000 277 13758 1.0000000000 1 1 1616.8300000000 100.0000000000 31 100 81.2258064516 False False 93 135 78 56 89 78 68 57 71 97 72 91 78 86 74 68 82 87 80 70 150 76 65 69 112 86 68 105 64 58 55 1939 1620.5100000000 87 1939 10 10 1620.2400000000 1621.0700000000 0.8300000000 278 7130 1.0000000000 1 1 1620.5100000000 100.0000000000 10 100 76.4000000000 False False 62 100 67 83 62 128 62 67 71 62 1940 1631.6600000000 87 1940 33 23 1630.5000000000 1632.5200000000 2.0200000000 284 3046 0.2857142857 11 14 1631.5000000000 165.9051019649 23 100 95.8260869565 False False 138 73 112 102 73 90 96 70 66 68 89 72 136 61 100 86 99 95 156 193 57 96 76 1941 1639.7700000000 87 1941 15 13 1639.1000000000 1640.2800000000 1.1800000000 287 9696 1.0000000000 1 1 1639.7700000000 100.0000000000 13 100 68.3846153846 False False 63 81 53 62 67 84 70 69 72 73 58 78 59 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 1942 1644.8800000000 87 1942 51 48 1644.4600000000 1645.2200000000 0.7600000000 289 827 0.7111111111 38 45 1644.8600000000 126.4357634500 48 100 440.4791666666 False False 548 751 469 311 540 480 705 394 250 185 528 471 440 232 63 604 691 669 674 898 207 487 245 558 340 701 266 501 249 587 526 450 159 138 292 608 305 645 115 621 56 586 489 577 832 315 115 270 1943 1653.0700000000 87 1943 39 31 1652.4400000000 1653.5300000000 1.0900000000 292 3259 2.0000000000 1 1 1653.0700000000 100.0000000000 31 100 88.3225806451 False False 146 89 90 92 97 97 73 99 80 88 84 127 121 67 80 103 74 82 82 63 87 95 79 62 90 60 76 71 125 90 69 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 1944 1665.0600000000 87 1944 48 48 1664.6500000000 1665.4700000000 0.8200000000 296 2415 0.8000000000 45 60 1665.0100000000 305.3604959200 48 100 797.6458333333 False False 195 417 1688 910 627 1089 700 649 698 738 899 627 1163 814 960 1049 407 483 389 815 1151 488 1409 1397 722 569 1204 264 472 247 1371 214 1674 1090 792 713 863 658 685 567 882 1211 931 82 643 1327 883 461 1945 1676.4600000000 87 1945 17 14 1675.7400000000 1676.8100000000 1.0700000000 303 14360 1.0000000000 1 1 1676.4600000000 100.0000000000 14 100 79.7142857142 False False 77 85 78 73 91 76 87 101 63 75 63 80 68 99 1946 1681.2900000000 87 1946 57 48 1680.9300000000 1681.7300000000 0.8000000000 304 1759 0.5000000000 2 12 1681.2500000000 292.9172581180 48 100 157.0000000000 False False 140 314 125 172 96 139 153 173 85 191 110 142 133 151 222 170 149 177 169 87 226 158 133 185 179 152 124 162 172 171 172 129 188 136 165 140 122 116 217 189 154 178 147 146 124 148 162 143 1947 1698.5500000000 87 1947 54 42 1697.8700000000 1699.2700000000 1.4000000000 315 3191 2.0000000000 1 1 1698.5500000000 100.0000000000 42 100 107.5714285714 False False 173 256 151 71 101 104 121 74 72 109 108 118 51 200 89 65 108 110 58 63 127 81 76 99 83 99 123 164 103 137 101 104 141 57 93 56 86 78 113 142 124 129 1948 1702.2000000000 87 1948 40 35 1701.7300000000 1702.8400000000 1.1100000000 316 3587 2.0000000000 1 1 1702.2000000000 100.0000000000 35 100 143.6571428571 False False 211 258 176 80 110 63 55 119 104 144 81 152 196 215 311 165 91 298 97 71 93 250 57 83 58 147 70 74 263 209 160 333 71 91 72 1949 1707.8000000000 87 1949 53 53 1707.5500000000 1708.2000000000 0.6500000000 319 3475 25.5000000000 1 2 1707.8000000000 119.3799084144 53 100 1857.1886792452 False False 1821 2041 2086 1920 1831 1765 1874 1163 1831 1316 1555 2073 878 2142 2268 1838 1801 2048 1967 1535 2272 1878 1973 693 2314 2167 2006 2281 1798 1789 1875 2110 1683 1855 2028 2174 2120 1805 1955 1822 2135 1758 2051 1999 1300 1469 1892 1969 1835 1954 2028 2018 1672 1950 1715.9600000000 87 1950 36 28 1715.3900000000 1716.6400000000 1.2500000000 322 8120 1.0000000000 1 1 1715.9600000000 100.0000000000 28 100 92.4285714285 False False 129 109 105 78 112 139 72 65 59 90 101 98 88 98 93 79 166 82 83 86 57 71 93 79 107 100 77 72 c58e0717-cc79-44c4-84ae-5874893a1364 NA A174005 101 True False False 1 1951 1720.4000000000 87 1951 53 46 1719.9800000000 1720.8600000000 0.8800000000 324 3107 0.6666666666 29 30 1720.4500000000 102.2697428584 46 100 179.4130434782 False False 217 133 239 138 200 174 190 280 162 233 217 153 149 84 109 193 184 162 461 72 127 127 412 259 154 190 337 131 196 207 169 73 211 102 188 155 208 90 190 75 117 151 239 157 99 139 1952 1725.2900000000 87 1952 51 46 1724.8100000000 1725.7300000000 0.9200000000 327 1335 1.5000000000 2 2 1725.3000000000 100.0000000000 46 100 143.0434782608 False False 210 383 183 114 130 125 121 157 72 57 169 114 148 99 118 227 199 262 141 57 118 263 98 137 132 199 110 218 109 170 107 161 95 59 159 163 84 115 81 185 157 141 157 118 94 64 1953 1737.0400000000 87 1953 54 47 1736.6800000000 1737.7400000000 1.0600000000 331 2616 2.0000000000 1 1 1737.0400000000 100.0000000000 47 100 170.6808510638 False False 189 412 246 159 151 156 144 217 75 153 172 186 198 138 188 215 229 229 167 150 195 153 206 170 184 197 201 123 145 174 183 137 123 160 174 178 130 102 180 111 177 116 178 149 138 123 141 1954 1745.4800000000 87 1954 49 48 1745.1500000000 1745.7900000000 0.6400000000 333 2225 0.2500000000 13 20 1745.4800000000 741.0502841145 48 100 414.8750000000 False False 359 214 478 421 435 430 445 637 441 175 484 546 401 396 288 306 426 479 363 897 278 324 349 773 514 360 447 743 348 464 561 439 242 517 381 389 337 498 319 330 295 302 391 127 464 446 334 321 1955 1752.7900000000 87 1955 59 49 1751.8300000000 1753.7000000000 1.8700000000 335 5380 1.0000000000 1 1 1752.7900000000 100.0000000000 49 100 106.4489795918 False False 156 346 97 81 95 93 93 71 133 95 63 98 58 79 82 97 99 149 211 78 433 77 79 83 78 82 72 94 86 78 144 87 162 93 111 70 80 71 90 94 114 66 81 94 154 64 62 80 63 1956 1756.6400000000 87 1956 42 39 1756.1700000000 1757.0000000000 0.8300000000 337 9654 1.0000000000 1 1 1756.6400000000 100.0000000000 39 100 194.3589743589 False False 228 220 195 162 175 149 236 220 205 240 253 142 190 286 319 236 73 164 93 193 183 193 162 338 123 215 245 258 181 215 175 202 193 173 178 154 178 132 103 1957 1765.1000000000 87 1957 44 36 1764.3100000000 1765.6600000000 1.3500000000 339 8896 1.0000000000 1 1 1765.1000000000 100.0000000000 36 100 100.4444444444 False False 69 92 96 121 156 80 97 80 193 74 72 98 154 53 138 101 84 63 154 80 86 128 116 79 86 99 132 111 110 110 67 82 58 101 135 61 1958 1774.9400000000 87 1958 38 27 1773.8900000000 1775.5600000000 1.6700000000 340 12741 1.0000000000 1 1 1774.9400000000 100.0000000000 27 100 86.0370370370 False False 77 112 83 62 112 115 73 60 112 70 69 143 103 79 102 85 64 93 90 72 71 105 75 63 74 90 69 1959 1789.4000000000 87 1959 50 48 1788.9900000000 1789.6500000000 0.6600000000 345 2703 1.5000000000 2 2 1789.4100000000 102.6552018091 48 100 206.6666666666 False False 71 117 94 222 148 284 193 229 177 223 152 230 225 233 312 242 78 202 205 167 342 224 251 175 201 184 284 250 245 71 236 104 331 254 185 181 235 181 309 256 222 203 177 101 208 242 307 157 1960 1793.0600000000 87 1960 31 28 1792.7500000000 1793.6000000000 0.8500000000 346 15040 1.0000000000 1 1 1793.0600000000 100.0000000000 28 100 110.7857142857 False False 97 235 115 68 86 167 138 69 105 67 76 83 114 117 93 91 192 63 95 68 179 85 155 151 133 113 73 74 1961 1799.9400000000 87 1961 7 7 1799.7600000000 1800.2000000000 0.4400000000 347 5031 2.0000000000 1 1 1799.9400000000 100.0000000000 7 100 430.1428571428 False False 305 444 400 518 524 401 419 1962 1802.4800000000 87 1962 46 46 1801.8800000000 1803.0900000000 1.2100000000 347 2983 17.0000000000 1 1 1802.4800000000 100.0000000000 46 100 3696.8043478260 False False 2016 3029 5080 4074 2362 3069 5368 7114 4053 3976 1910 4199 7827 2349 5847 2473 1928 1647 7529 3277 5018 5009 2154 2834 5109 3008 3157 1847 2700 920 6978 3562 2762 2309 3585 1796 6726 2861 3748 2051 2868 3401 2981 5298 5775 2469 1963 1811.5800000000 87 1963 48 48 1811.3300000000 1812.5000000000 1.1700000000 348 239 35.0000000000 3 3 1811.5800000000 100.0000000000 48 100 9359.3333333333 False False 9094 9360 9699 8422 9043 8365 9137 9273 9720 11585 9185 8470 9232 8877 13216 9247 9521 9292 9365 9652 11531 9568 9301 9268 8630 8756 8596 9243 8073 9201 8402 9185 11593 8560 8870 9177 8554 9531 11208 9569 8898 8609 9176 9310 9397 9136 9917 8234 1964 1815.5200000000 87 1964 47 45 1814.0300000000 1816.8200000000 2.7900000000 348 163 0.8461538461 18 39 1815.5500000000 992.2242967886 45 100 6820.0000000000 False False 8919 1131 9233 7965 7885 6840 8778 9366 66 6721 8708 77 7165 8764 4025 9433 120 9329 9593 9425 9549 9850 5663 8062 7751 9066 3565 9606 6887 8691 6746 8638 3660 3805 8746 3507 8759 9002 51 7730 8310 8674 8475 5119 3445 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 1965 1839.8100000000 87 1965 48 48 1839.2500000000 1840.4300000000 1.1800000000 358 1898 0.7540983606 39 61 1839.8300000000 367.9468140998 48 100 1262.8750000000 False False 1032 2152 1192 1037 1533 1647 1070 1177 538 1077 1983 1322 1686 1454 1164 1369 1374 1281 1314 1107 1009 1482 1470 2243 1003 1229 1316 1544 1166 1306 1320 727 812 1011 1280 1638 1531 1004 679 1264 651 1201 1776 331 1458 1831 830 997 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 1966 1848.4500000000 87 1966 48 48 1848.2400000000 1848.9300000000 0.6900000000 362 2151 0.8630136986 35 73 1848.4500000000 343.6160924454 48 100 1026.2500000000 False False 1458 3434 1539 567 526 684 411 830 416 1267 566 366 1022 1026 943 842 6454 1257 630 791 1569 769 746 860 644 510 929 1211 244 1484 526 1293 1497 569 620 824 671 508 1410 732 821 888 465 1085 667 915 1045 729 1967 1854.5700000000 87 1967 43 39 1853.7600000000 1855.1000000000 1.3400000000 365 10656 1.0000000000 1 1 1854.5700000000 100.0000000000 39 100 139.7948717948 False False 81 154 60 157 185 145 181 173 74 233 191 151 83 183 120 150 96 243 128 152 106 163 106 81 208 94 210 85 162 89 115 135 170 155 106 244 95 105 83 1968 1857.5100000000 87 1968 44 43 1856.8900000000 1857.9300000000 1.0400000000 365 14517 1.0000000000 1 1 1857.5100000000 100.0000000000 43 100 466.9069767441 False False 877 858 919 210 90 113 56 380 69 598 412 182 661 78 3311 654 515 1075 172 183 412 276 78 234 618 930 99 768 704 213 139 398 146 108 1020 156 580 127 265 267 499 390 237 1969 1866.2400000000 87 1969 61 46 1865.3400000000 1866.9900000000 1.6500000000 370 7057 1.0000000000 2 2 1866.2400000000 100.0000000000 46 100 133.1086956521 False False 87 143 127 79 130 201 114 141 58 111 141 133 104 111 139 178 132 128 186 95 150 141 176 151 301 103 112 130 157 86 98 108 140 130 94 154 172 136 59 121 90 120 122 186 220 128 1970 1874.7900000000 87 1970 49 48 1874.3800000000 1875.0700000000 0.6900000000 372 735 7.0000000000 1 1 1874.7900000000 100.0000000000 48 100 624.6250000000 False False 1041 2082 983 338 291 312 324 511 156 489 324 279 527 429 484 457 3531 1976 383 286 798 453 389 729 328 335 445 1407 239 928 293 899 824 330 381 448 312 400 633 403 368 484 252 917 360 518 533 373 1971 1883.2600000000 87 1971 38 30 1882.5600000000 1883.9200000000 1.3600000000 373 9677 1.0000000000 1 1 1883.2600000000 100.0000000000 30 100 84.6000000000 False False 72 59 98 77 75 118 77 73 105 80 57 76 102 81 115 67 74 71 144 75 80 95 67 113 88 99 60 93 65 82 1972 1895.4400000000 87 1972 10 8 1894.9600000000 1895.9300000000 0.9700000000 380 580 0.4444444444 1 9 1895.4400000000 104.1653398743 8 100 137.2500000000 False False 67 150 52 380 145 145 67 92 1973 1900.0700000000 87 1973 56 55 1899.6000000000 1900.3800000000 0.7800000000 382 12719 1.0000000000 1 1 1900.0700000000 100.0000000000 55 100 501.9454545454 False False 650 578 450 574 420 520 439 324 523 519 366 500 402 548 475 573 493 444 477 559 545 568 557 568 445 554 569 580 496 324 417 601 537 569 515 533 611 502 553 479 518 432 550 432 585 474 346 372 565 483 582 498 567 511 335 1974 1908.2100000000 87 1974 31 29 1907.4700000000 1908.6500000000 1.1800000000 385 6812 0.7500000000 4 4 1907.9400000000 126.0534631422 29 100 123.6206896551 False False 235 491 278 66 88 69 61 71 105 58 72 450 82 61 67 82 86 90 77 122 254 82 63 78 76 61 59 140 61 1975 1913.4400000000 87 1975 42 29 1912.6300000000 1914.7900000000 2.1600000000 386 15019 1.0000000000 1 1 1913.4400000000 100.0000000000 29 100 116.6896551724 False False 95 603 110 66 72 243 109 108 61 88 96 80 77 109 79 140 193 83 69 71 51 77 77 91 102 69 108 159 98 1976 1916.2000000000 87 1976 20 19 1915.2900000000 1916.7200000000 1.4300000000 387 2732 6.0000000000 2 2 1916.2000000000 100.0000000000 19 100 670.9473684210 False False 1395 3024 684 380 57 70 121 1279 363 477 311 376 1167 1457 214 293 81 907 92 1977 1929.7800000000 87 1977 48 48 1929.3400000000 1930.2900000000 0.9500000000 391 3217 3.0000000000 1 4 1929.7800000000 175.7920509859 48 100 672.2708333333 False False 493 867 503 638 768 624 680 489 582 974 672 575 803 807 675 785 588 506 644 1025 818 784 861 918 664 645 687 668 715 675 684 359 654 455 746 631 668 378 612 658 641 693 915 213 647 944 625 613 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 1978 1939.9700000000 87 1978 49 49 1939.1800000000 1940.6000000000 1.4200000000 397 1378 0.7956204379 58 137 1939.9200000000 1308.8526000981 49 100 6419.8979591836 False False 7843 11108 6512 5145 6070 5963 8187 9219 3429 2282 6675 6196 8959 4693 2018 11341 6381 10919 10774 12594 2201 11573 3811 7114 7680 10304 4438 11078 5178 7109 5458 7026 2050 4468 5487 8904 5179 9006 1923 10567 1516 107 6161 6413 6235 6922 4223 1486 4650 1979 1946.1000000000 87 1979 28 27 1945.4000000000 1946.5700000000 1.1700000000 399 394 0.2978723404 10 47 1946.0800000000 1292.5107670035 27 100 505.2222222222 False False 1348 3076 777 223 310 199 206 190 178 1171 92 290 419 172 275 120 1027 1185 67 286 87 249 56 181 1194 181 82 1980 1954.4700000000 87 1980 85 48 1952.8000000000 1955.6100000000 2.8100000000 400 8164 1.0000000000 1 1 1954.4700000000 100.0000000000 48 100 99.6041666666 False False 76 76 106 109 123 88 115 111 86 77 67 86 88 92 113 89 52 86 57 89 170 90 88 259 85 87 104 94 102 102 113 106 84 66 94 134 89 106 78 153 72 113 120 87 136 101 85 77 1981 1961.2100000000 87 1981 61 41 1960.1000000000 1962.2800000000 2.1800000000 403 12171 1.0000000000 1 1 1961.2100000000 100.0000000000 41 100 103.8048780487 False False 129 243 149 88 56 101 110 162 104 143 61 128 122 90 81 144 79 57 118 134 101 99 97 78 103 121 94 88 96 73 84 115 74 98 57 115 57 83 112 133 79 ef258448-bb27-433e-84f8-8891061b9358 Galactonic acid Acid (Hexonic) M000596 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1 576-36-3 ChEBI:16534 C00880 galactonate fd9fb30f-5f8d-486c-815c-90749331bb20 Galactonic acid (6TMS) A199002 101 C24H60O7Si6 True False False 1 1982 1977.1600000000 87 1982 49 48 1976.6600000000 1977.6800000000 1.0200000000 407 128 0.8800000000 46 50 1977.1600000000 146.3564067139 48 100 318.9166666666 False False 239 504 314 320 309 313 344 324 259 413 322 302 412 331 374 420 273 348 319 175 387 400 382 371 272 332 413 341 305 247 298 173 324 302 293 312 328 265 314 369 186 335 351 286 297 331 265 214 1983 1986.5800000000 87 1983 59 43 1985.7000000000 1987.0900000000 1.3900000000 411 712 3.0000000000 1 1 1986.5800000000 100.0000000000 43 100 135.5813953488 False False 149 294 156 132 123 132 151 172 70 125 88 96 145 91 207 125 184 204 217 66 206 70 181 131 185 90 169 87 131 94 168 127 67 127 78 114 171 116 133 155 115 91 97 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 1984 1997.4400000000 87 1984 47 47 1996.8700000000 1997.9500000000 1.0800000000 413 453 0.8606557377 48 122 1997.3900000000 593.2481340579 47 100 2546.4893617021 False False 4536 6005 1633 2029 2101 3129 3290 999 2038 3582 2489 2507 1913 2219 2921 5249 2988 2506 591 2490 4170 2016 3447 1663 2559 2011 3777 2476 2801 2197 2505 2361 1494 1900 2309 1951 2042 2329 3040 1054 2143 2908 3946 2340 1934 1703 1394 1985 2026.7500000000 87 1985 9 9 2026.5100000000 2026.9800000000 0.4700000000 423 6840 1.0000000000 1 1 2026.7500000000 100.0000000000 9 100 70.5555555555 False False 79 60 65 66 68 73 72 58 94 1986 2044.1200000000 87 1986 68 50 2042.9100000000 2044.8600000000 1.9500000000 429 3724 2.0000000000 1 1 2044.1200000000 100.0000000000 50 100 105.2200000000 False False 86 105 108 99 109 78 92 112 149 110 119 60 94 58 104 84 138 67 86 110 95 77 122 120 101 413 89 129 81 94 78 94 100 91 108 98 93 105 113 100 65 113 135 87 89 101 64 107 122 109 1987 2065.5200000000 87 1987 27 24 2065.0400000000 2066.0300000000 0.9900000000 437 9426 1.0000000000 1 1 2065.5200000000 100.0000000000 24 100 103.9166666666 False False 72 236 281 58 90 77 94 148 179 92 206 71 56 58 70 71 60 64 60 117 86 65 62 121 1988 2070.8400000000 87 1988 48 48 2070.5100000000 2071.1500000000 0.6400000000 438 2804 0.8369565217 42 92 2070.8100000000 356.8948241854 48 100 809.0416666666 False False 733 1430 779 865 871 725 953 850 618 768 884 733 992 834 574 1082 844 915 915 1100 594 981 873 1091 678 847 824 937 826 533 802 756 506 770 811 889 719 758 574 1118 399 826 838 734 786 659 567 673 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 1989 2078.5400000000 87 1989 48 48 2077.9900000000 2079.0200000000 1.0300000000 441 3994 0.8066298342 41 181 2078.5000000000 2346.6226840679 48 100 8840.8750000000 False False 5020 10811 4659 8631 8344 8681 11369 9903 8393 7710 8416 9337 10999 9767 6436 12781 4787 11288 11864 13015 7287 11680 8231 10569 11062 10325 8617 14585 8774 5949 8727 4671 7155 7637 10104 10764 9736 9257 6575 12030 4797 9010 8410 4369 8625 8417 5782 9006 1990 2089.7800000000 87 1990 52 48 2089.2800000000 2090.3400000000 1.0600000000 445 881 2.0000000000 1 1 2089.7800000000 100.0000000000 48 100 344.5000000000 False False 489 880 438 415 264 370 343 319 196 228 371 294 297 279 338 343 749 263 373 224 314 385 376 438 300 320 271 407 308 426 327 451 278 276 342 256 300 257 344 373 214 317 411 244 325 345 251 207 1991 2100.3700000000 87 1991 9 7 2099.9800000000 2101.0100000000 1.0300000000 447 13593 1.0000000000 1 1 2100.3700000000 100.0000000000 7 100 72.8571428571 False False 78 67 81 66 73 73 72 1992 2130.2400000000 87 1992 48 48 2129.8000000000 2130.8600000000 1.0600000000 456 2650 0.8958333333 40 48 2130.2300000000 131.5407032113 48 100 359.2083333333 False False 420 376 381 350 320 380 361 366 336 348 423 362 365 376 335 396 424 395 375 431 361 411 371 357 343 339 407 403 382 276 369 352 288 315 315 394 369 374 333 398 224 353 308 339 383 329 301 328 1993 2136.8200000000 87 1993 47 47 2136.2400000000 2137.0900000000 0.8500000000 457 1624 0.9180327868 27 61 2136.8000000000 364.2548313359 47 100 17130.8297872340 False False 18291 11718 17537 18975 17157 18590 16944 17776 17170 17844 17009 17516 16935 17737 18408 14614 16097 17434 15764 14985 18709 17614 19030 15203 16814 17626 16653 16635 17852 15762 17746 18447 16100 18392 18638 18415 19119 17689 16931 15864 11224 18511 16722 16004 19177 18320 17451 1994 2138.2300000000 87 1994 8 8 2137.9700000000 2138.5500000000 0.5800000000 458 9970 1.0000000000 1 1 2138.2300000000 100.0000000000 8 100 12856.1250000000 False False 10744 13963 13326 10568 15637 11189 14429 12993 1995 2151.1500000000 87 1995 85 49 2150.2200000000 2152.2400000000 2.0200000000 462 8710 1.0000000000 1 1 2151.1500000000 100.0000000000 49 100 153.8163265306 False False 119 284 189 160 118 154 182 128 124 133 165 169 136 136 129 188 182 161 173 232 137 239 165 209 143 180 146 164 117 150 118 163 107 121 136 160 133 168 144 205 56 96 143 164 135 177 151 105 143 1996 2165.4800000000 87 1996 10 9 2164.7400000000 2166.0000000000 1.2600000000 466 5757 2.0000000000 1 1 2165.4800000000 100.0000000000 9 100 73.7777777777 False False 64 107 55 68 62 61 102 56 89 1997 2177.3500000000 87 1997 22 17 2176.6400000000 2178.1100000000 1.4700000000 468 4203 1.3333333333 3 3 2177.3300000000 100.0000000000 17 100 95.0588235294 False False 83 88 132 86 78 68 160 71 89 97 59 78 107 64 124 83 149 1998 2187.6600000000 87 1998 77 55 2186.6900000000 2188.5400000000 1.8500000000 470 14084 1.0000000000 1 1 2187.6600000000 100.0000000000 55 100 134.1454545454 False False 167 148 120 183 123 112 117 79 113 109 137 177 87 110 218 162 142 186 99 212 243 116 103 148 111 111 152 120 88 82 118 186 116 189 107 127 116 100 92 125 162 157 111 159 187 108 85 92 196 157 198 83 137 113 82 1999 2199.8500000000 87 1999 56 55 2199.5600000000 2200.2700000000 0.7100000000 475 2792 18.0000000000 1 1 2199.8500000000 100.0000000000 55 100 510.3636363636 False False 505 587 479 554 456 470 528 355 579 479 480 531 257 536 468 567 552 469 560 556 472 451 616 539 531 599 628 495 581 451 408 610 581 625 435 539 514 540 530 527 519 562 564 480 474 388 407 379 607 531 528 524 559 468 440 2000 2216.4400000000 87 2000 62 46 2215.0900000000 2217.4200000000 2.3300000000 477 6728 1.0000000000 1 1 2216.4400000000 100.0000000000 46 100 98.1739130434 False False 98 162 68 97 101 80 107 130 69 111 96 101 133 90 76 105 111 89 120 154 54 142 141 114 90 97 95 126 86 73 60 92 102 74 67 91 84 61 127 74 110 88 65 94 119 92 2001 2223.4400000000 87 2001 8 7 2223.2000000000 2223.7500000000 0.5500000000 478 5218 1.0000000000 1 1 2223.4400000000 100.0000000000 7 100 67.1428571428 False False 66 67 75 65 67 69 61 2002 2243.3200000000 87 2002 49 49 2242.5300000000 2244.0900000000 1.5600000000 483 3386 87.0000000000 1 1 2243.3200000000 100.0000000000 49 100 1884.2857142857 False False 1685 3670 2453 1698 1786 1821 1974 75 2469 1620 2178 2047 1603 1820 1641 2191 2735 2473 2102 2215 2127 2370 2777 1954 1754 1404 2033 2073 1759 1896 1523 1659 1276 1821 1827 1575 1963 1536 1614 1736 2406 1035 1423 1740 1534 2043 2090 1735 1391 2003 2256.0000000000 87 2003 9 9 2255.1200000000 2256.4500000000 1.3300000000 488 8100 0.6666666666 3 3 2256.0000000000 100.0000000000 9 100 66.6666666666 False False 93 53 62 61 63 66 58 81 63 2004 2263.3000000000 87 2004 42 33 2262.2100000000 2264.7200000000 2.5100000000 490 10813 0.6666666666 1 3 2263.2100000000 105.4267033080 33 100 85.8787878787 False False 70 121 69 61 64 135 73 130 82 95 92 110 95 94 117 66 81 88 127 73 66 74 83 83 71 66 90 96 81 72 63 82 64 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 2005 2278.2400000000 87 2005 48 48 2277.6800000000 2278.6800000000 1.0000000000 492 1494 0.8173913043 31 115 2278.2100000000 2160.6844643942 48 100 12962.3958333333 False False 11322 12428 12947 12684 12702 13028 14224 13500 11603 13189 14955 13757 13712 13246 11123 13741 14210 14420 13968 14098 11656 14956 13369 15408 12228 13724 14427 15561 12988 9986 14008 11268 10882 14320 12865 13874 13432 12995 10817 15236 7884 12502 13183 10092 12605 13698 11069 12305 2006 2283.7700000000 87 2006 48 48 2282.9500000000 2284.5300000000 1.5800000000 493 2500 14.3333333333 2 3 2283.7700000000 205.7307469492 48 100 1052.5208333333 False False 798 1689 837 1088 1113 1107 1255 1140 906 998 1067 1025 1132 879 765 1339 1087 1298 1290 1421 932 1086 1101 1308 887 1129 1044 1219 1117 642 1131 856 972 1040 940 1161 1203 888 768 1433 472 1091 891 761 1152 1193 886 984 2007 2293.6200000000 87 2007 56 48 2292.7700000000 2294.4000000000 1.6300000000 499 3898 3.0000000000 1 1 2293.6200000000 100.0000000000 48 100 204.4375000000 False False 167 337 174 223 134 215 258 166 177 199 224 227 228 243 117 275 184 267 253 265 139 245 214 262 217 261 228 243 215 124 193 96 143 213 219 241 227 117 168 327 131 218 231 95 197 150 153 213 2008 2315.8800000000 87 2008 29 29 2315.4300000000 2316.5500000000 1.1200000000 503 1734 3.0000000000 2 2 2315.9200000000 100.0000000000 29 100 152.3793103448 False False 129 187 216 101 175 129 219 151 186 123 144 248 115 113 167 157 170 103 130 164 78 215 104 115 78 160 178 130 234 2009 2326.5200000000 87 2009 53 44 2325.6400000000 2327.3000000000 1.6600000000 505 16 6.0000000000 2 2 2326.4800000000 100.0000000000 44 100 303.0909090909 False False 456 277 87 144 269 151 61 903 633 348 221 946 128 580 403 147 144 716 90 150 189 223 240 222 786 170 342 89 386 218 872 126 168 125 132 108 80 245 398 137 223 810 117 76 2010 2342.7800000000 87 2010 12 10 2342.0700000000 2343.4400000000 1.3700000000 512 8693 1.0000000000 1 1 2342.7800000000 100.0000000000 10 100 70.4000000000 False False 77 77 74 69 66 89 72 52 66 62 bdba1211-1afe-4cf4-8ed6-509bff3a2b57 NA A237001 101 True False False 1 2011 2352.0500000000 87 2011 49 48 2351.5200000000 2352.4900000000 0.9700000000 514 3635 0.7884615384 37 52 2352.0200000000 199.2682540913 48 100 533.6666666666 False False 927 1630 1526 368 485 393 459 490 449 358 580 405 384 385 190 441 1453 521 478 585 509 627 513 632 315 496 500 584 324 715 404 814 455 333 350 385 423 349 450 465 270 545 467 797 242 515 323 307 2012 2376.9000000000 87 2012 11 10 2376.1400000000 2377.4300000000 1.2900000000 519 4458 0.6666666666 6 6 2377.0100000000 100.0000000000 10 100 105.0000000000 False False 55 60 71 67 73 110 53 91 71 399 2013 2401.8800000000 87 2013 94 53 2400.6300000000 2403.9200000000 3.2900000000 525 14401 1.0000000000 1 1 2401.8800000000 100.0000000000 53 100 134.3773584905 False False 119 230 194 104 112 116 160 82 130 88 93 140 129 177 143 153 126 93 157 188 160 236 153 167 97 178 117 146 78 133 134 171 165 152 77 136 111 161 155 85 118 125 80 154 79 112 182 154 191 123 96 75 87 2014 2450.5200000000 87 2014 43 36 2449.9500000000 2451.3100000000 1.3600000000 537 2359 1.8000000000 2 5 2450.3600000000 100.0148561459 36 100 188.9444444444 False False 243 257 308 72 179 75 167 193 313 219 252 104 266 307 122 96 134 228 249 311 77 202 181 196 66 103 356 127 76 170 135 196 290 144 293 95 2015 2470.7100000000 87 2015 17 16 2469.9500000000 2471.2300000000 1.2800000000 543 6723 1.0000000000 1 1 2470.7100000000 100.0000000000 16 100 67.1875000000 False False 77 63 67 61 89 86 63 58 84 61 54 56 56 76 59 65 2016 2548.3000000000 87 2016 17 15 2547.5500000000 2549.0000000000 1.4500000000 555 5102 1.0000000000 1 1 2548.3000000000 100.0000000000 15 100 73.4000000000 False False 75 69 74 55 67 79 73 96 53 76 77 82 70 72 83 2017 2577.1400000000 87 2017 42 36 2576.3600000000 2577.7900000000 1.4300000000 561 2088 3.0000000000 2 2 2577.2600000000 100.0000000000 36 100 200.9444444444 False False 260 368 77 96 90 182 271 307 311 342 153 243 328 113 118 295 316 388 75 245 232 175 54 145 148 67 86 195 166 91 233 222 251 168 313 110 2018 2601.8100000000 87 2018 55 54 2601.3700000000 2602.3800000000 1.0100000000 566 4604 1.5000000000 1 2 2601.8700000000 184.1195914352 54 100 596.6666666666 False False 664 477 613 681 547 664 495 338 729 796 536 560 689 477 684 757 502 878 472 507 662 615 518 653 628 582 753 715 471 365 676 643 539 620 678 763 652 658 512 574 742 656 645 494 769 444 392 474 487 445 573 679 656 421 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 2019 2616.6100000000 87 2019 49 48 2615.9100000000 2617.0900000000 1.1800000000 569 1103 0.9310344827 40 87 2616.6300000000 1394.9776181525 48 100 10127.9791666667 False False 9851 9353 9898 8969 10622 9746 9584 10214 11362 12421 9154 66 9786 10145 11320 14132 9856 9843 10068 9836 10164 11977 10037 10999 9968 9082 9457 10492 10224 11518 9781 9571 10206 12350 11045 8735 10027 8954 9996 12612 9773 9643 10042 10204 10850 9443 12382 10385 2020 2620.2100000000 87 2020 27 27 2619.1700000000 2620.9600000000 1.7900000000 569 1237 5.0000000000 1 1 2620.2100000000 100.0000000000 27 100 6784.0000000000 False False 1587 7598 6024 4126 8211 10289 7440 4758 7569 12677 500 10023 7581 6104 8369 3805 856 10587 7794 8637 8090 10451 5015 5376 3366 10464 5871 2021 2621.6600000000 87 2021 18 18 2621.3400000000 2622.4700000000 1.1300000000 569 1110 0.8181818181 13 44 2621.6300000000 1147.7468079294 18 100 8356.6111111111 False False 3213 9172 9141 8843 8153 2183 9256 8448 9933 9885 9875 7077 9167 8519 8903 10201 9222 9228 2022 2657.2900000000 87 2022 64 45 2655.8000000000 2658.4600000000 2.6600000000 580 7110 1.0000000000 1 1 2657.2900000000 100.0000000000 45 100 112.6666666666 False False 117 214 109 78 131 130 161 90 106 74 117 123 96 86 111 157 141 120 139 104 127 63 99 107 121 91 110 69 141 150 113 87 81 112 70 119 79 120 128 79 147 195 84 107 67 2023 2684.5000000000 87 2023 10 10 2683.9100000000 2684.9100000000 1.0000000000 588 5914 0.5000000000 4 4 2684.5200000000 100.0000000000 10 100 70.3000000000 False False 74 63 62 69 77 72 66 61 92 67 2024 2694.4100000000 87 2024 47 37 2693.2100000000 2695.2200000000 2.0100000000 591 962 4.0000000000 1 1 2694.4100000000 100.0000000000 37 100 208.3783783783 False False 320 283 400 56 77 95 169 245 265 317 350 116 190 255 161 63 87 295 344 383 237 229 187 78 147 443 144 80 223 200 87 182 208 232 152 317 93 2025 2719.8200000000 87 2025 59 48 2719.0000000000 2720.8500000000 1.8500000000 598 978 3.0000000000 1 2 2719.8200000000 103.6563501298 48 100 162.0416666666 False False 154 240 97 178 152 182 191 220 158 150 221 146 158 166 102 225 108 194 173 221 150 202 165 192 231 144 136 183 144 148 123 88 129 140 142 195 196 144 123 203 66 183 176 88 184 174 130 163 2026 2731.3000000000 87 2026 46 39 2730.3600000000 2731.9600000000 1.6000000000 600 2474 3.0000000000 1 1 2731.3000000000 100.0000000000 39 100 105.9743589743 False False 105 176 96 96 106 94 106 105 138 116 123 59 117 138 133 135 140 162 58 72 98 122 69 79 104 90 94 115 97 71 116 87 106 131 79 154 87 96 63 5b46dd57-1d7a-4dcc-8c71-e769d018aa44 D278931 A278013 101 True False False 1 2027 2786.3800000000 87 2027 56 55 2785.8900000000 2786.8700000000 0.9800000000 615 609 0.8571428571 6 7 2786.3400000000 145.3773648873 55 100 1224.4181818181 False False 1497 877 1493 1284 1127 1380 941 718 1460 1783 1115 1000 578 1381 874 1241 1275 1133 1851 1005 877 1363 1290 1039 1558 1224 1310 1357 1588 1022 1068 1461 1280 1086 1194 1333 1353 1438 1470 1196 1221 1358 1457 1184 884 1740 951 711 880 1020 1032 1467 1553 1446 919 2028 2798.9300000000 87 2028 56 55 2798.4700000000 2799.4600000000 0.9900000000 617 429 12.0000000000 1 1 2798.9300000000 100.0000000000 55 100 747.0363636363 False False 671 442 907 806 672 839 656 205 928 958 635 687 346 1210 170 964 1094 442 1332 344 644 879 763 896 984 941 925 689 1232 587 356 793 1091 676 331 960 960 1020 720 511 817 833 1014 667 611 878 699 184 607 668 264 1240 1078 807 454 2029 2805.2800000000 87 2029 8 7 2804.7400000000 2805.4900000000 0.7500000000 618 13130 1.0000000000 1 1 2805.2800000000 100.0000000000 7 100 70.5714285714 False False 69 74 51 78 67 90 65 2030 2817.2000000000 87 2030 7 7 2816.9900000000 2817.6500000000 0.6600000000 620 6385 1.0000000000 1 1 2817.2000000000 100.0000000000 7 100 81.2857142857 False False 80 90 56 69 95 70 109 2031 2927.7200000000 87 2031 36 29 2926.9800000000 2928.6700000000 1.6900000000 648 3171 1.5000000000 4 4 2927.6800000000 100.0000000000 29 100 124.1724137931 False False 107 124 221 55 74 83 151 109 177 211 89 106 63 134 189 180 164 161 77 75 238 103 133 107 79 71 108 116 96 2032 3042.8200000000 87 2032 18 15 3042.1200000000 3043.2100000000 1.0900000000 666 5017 1.3333333333 1 3 3042.8200000000 107.3496067621 15 100 79.2666666666 False False 83 102 73 67 92 65 93 100 76 90 85 79 64 62 58 2033 3071.9100000000 87 2033 52 41 3070.4500000000 3073.1300000000 2.6800000000 670 2135 3.0000000000 1 1 3071.9100000000 100.0000000000 41 100 101.4146341463 False False 95 194 166 66 105 83 118 58 109 75 97 87 113 69 123 117 64 110 100 79 167 85 67 89 74 106 120 146 90 128 87 110 130 119 73 58 77 132 121 82 69 2034 3199.8900000000 87 2034 44 28 3198.8200000000 3201.2500000000 2.4300000000 712 2633 0.4000000000 3 5 3199.9400000000 135.2282533300 28 100 81.1428571428 False False 63 85 68 74 71 73 68 82 100 83 89 83 95 77 88 85 89 59 77 70 120 56 90 105 66 96 64 96 2035 3323.8600000000 87 2035 62 43 3322.8600000000 3325.5700000000 2.7100000000 754 2911 0.3333333333 7 9 3323.7600000000 173.6497285276 43 100 116.3488372093 False False 116 172 124 115 101 129 107 187 60 81 102 93 140 81 149 81 157 151 110 212 66 117 56 88 101 104 98 83 106 120 104 123 159 104 214 82 102 65 108 65 209 134 127 2036 956.6900000000 88 2036 45 43 955.4600000000 958.7400000000 3.2800000000 1 4808 2.5000000000 1 2 956.5300000000 124.1335136578 43 100 453.1627906976 False False 484 318 630 540 82 542 605 198 548 561 188 344 631 537 652 539 685 486 312 456 656 438 476 519 73 533 553 645 455 113 54 612 577 516 550 408 658 536 223 485 388 601 79 2037 961.5600000000 88 2037 9 8 961.2900000000 962.0800000000 0.7900000000 4 7139 1.0000000000 1 1 961.5600000000 100.0000000000 8 100 70.0000000000 False False 55 85 58 62 72 78 63 87 2038 964.3400000000 88 2038 56 52 963.8000000000 965.3200000000 1.5200000000 6 5536 1.0000000000 1 1 964.3400000000 100.0000000000 52 100 184.9230769230 False False 211 171 140 224 196 210 85 99 230 183 113 221 213 202 227 167 202 220 76 237 212 125 192 206 192 266 225 123 157 162 260 236 202 177 217 204 162 171 220 215 224 210 174 214 177 158 81 131 185 234 120 157 2039 969.6000000000 88 2039 62 51 969.0900000000 970.5800000000 1.4900000000 8 7201 0.6666666666 3 3 969.4800000000 100.0000000000 51 100 166.1176470588 False False 215 172 78 223 200 96 69 200 224 218 87 132 168 161 170 215 97 164 242 122 184 185 183 187 217 208 184 118 104 209 188 172 113 123 94 94 167 203 188 215 204 195 176 147 155 187 76 105 232 196 210 2040 971.1600000000 88 2040 11 8 970.9000000000 971.5000000000 0.6000000000 8 8624 1.0000000000 1 1 971.1600000000 100.0000000000 8 100 167.5000000000 False False 260 144 450 164 70 74 86 92 2041 974.2400000000 88 2041 43 43 973.9000000000 974.6400000000 0.7400000000 9 3923 0.5000000000 2 8 974.4800000000 331.6865750214 43 100 1104.3023255814 False False 1195 1164 1224 1234 739 1376 1123 1131 767 957 1040 1006 1164 1039 1148 1267 1256 1213 1131 1090 1171 1185 1349 1044 1228 1260 1142 1145 610 1336 1183 1224 1136 1372 1177 1084 856 741 583 964 1282 1189 960 2042 975.2400000000 88 2042 11 11 974.9600000000 975.6300000000 0.6700000000 9 3928 0.7500000000 1 4 974.3900000000 676.0461348441 11 100 500.0909090909 False False 506 500 523 795 353 629 610 354 320 364 547 2043 978.2700000000 88 2043 41 33 977.5400000000 979.5600000000 2.0200000000 9 14189 1.0000000000 1 1 978.2700000000 100.0000000000 33 100 111.8181818181 False False 99 188 126 73 146 54 65 356 95 87 68 170 80 81 64 116 125 82 79 90 112 67 118 93 87 92 105 78 243 80 151 89 131 2044 980.3600000000 88 2044 29 27 979.8800000000 980.8400000000 0.9600000000 9 12883 1.0000000000 1 1 980.3600000000 100.0000000000 27 100 178.3333333333 False False 280 121 204 126 234 182 120 81 205 246 245 126 265 112 227 162 191 230 107 196 180 157 235 102 184 171 126 2045 981.9600000000 88 2045 22 21 981.1900000000 982.4300000000 1.2400000000 9 3935 1.0000000000 2 2 981.3800000000 100.0000000000 21 100 236.5238095238 False False 334 102 298 210 230 296 270 378 360 238 99 257 420 184 226 163 312 112 247 113 118 2046 988.5700000000 88 2046 67 51 987.9300000000 989.5000000000 1.5700000000 11 4803 1.0000000000 1 1 988.5700000000 100.0000000000 51 100 135.2941176470 False False 144 220 103 214 75 124 65 65 124 122 111 157 139 216 167 143 148 116 77 230 157 123 137 78 180 227 207 111 85 71 152 191 167 126 117 192 107 123 101 165 125 116 106 155 91 83 97 192 99 143 116 2047 994.6700000000 88 2047 48 36 994.0000000000 995.5100000000 1.5100000000 16 9340 1.0000000000 1 1 994.6700000000 100.0000000000 36 100 86.0000000000 False False 84 85 123 75 86 102 71 101 94 90 108 73 79 85 73 71 88 75 84 147 75 74 123 101 84 91 91 72 70 89 73 76 77 65 63 78 2048 999.8800000000 88 2048 66 55 998.9600000000 1000.4600000000 1.5000000000 17 8228 1.0000000000 1 1 999.8800000000 100.0000000000 55 100 157.8181818181 False False 160 153 170 163 142 192 157 200 136 245 204 90 166 167 255 158 142 148 90 66 299 169 137 168 176 111 153 132 158 149 168 141 197 162 169 161 186 107 108 136 172 144 164 177 134 256 108 198 99 105 232 165 160 64 111 2049 1003.3500000000 88 2049 27 26 1002.8900000000 1003.7500000000 0.8600000000 19 11858 1.0000000000 1 1 1003.3500000000 100.0000000000 26 100 75.1538461538 False False 93 79 104 60 86 67 82 87 89 61 79 89 76 68 69 58 60 80 106 61 91 56 60 65 53 75 2050 1006.1200000000 88 2050 21 19 1005.7900000000 1006.6800000000 0.8900000000 20 10493 1.0000000000 1 1 1006.1200000000 100.0000000000 19 100 76.8947368421 False False 99 113 82 66 89 101 87 51 60 100 67 58 98 59 69 53 73 77 59 2051 1009.5800000000 88 2051 40 37 1009.0700000000 1010.4500000000 1.3800000000 21 14515 1.0000000000 1 1 1009.5800000000 100.0000000000 37 100 89.2972972972 False False 82 83 146 54 131 102 62 131 112 92 70 99 62 99 109 57 75 56 61 121 67 68 67 56 166 159 115 58 57 77 67 77 89 111 84 90 92 2052 1014.4800000000 88 2052 37 36 1013.7200000000 1015.3100000000 1.5900000000 24 13187 1.0000000000 1 1 1014.4800000000 100.0000000000 36 100 106.2222222222 False False 78 117 97 57 52 172 66 210 105 160 83 163 108 93 62 104 99 90 73 129 71 53 192 85 98 76 93 87 106 64 139 210 121 69 68 174 2053 1017.7400000000 88 2053 67 53 1017.1000000000 1019.4100000000 2.3100000000 24 7988 1.0000000000 1 1 1017.7400000000 100.0000000000 53 100 353.2452830188 False False 566 421 622 367 302 549 274 207 403 516 114 222 729 461 411 235 249 183 160 546 611 297 563 190 537 294 571 234 360 362 657 154 264 569 577 86 349 150 509 333 470 134 309 447 143 157 71 77 327 512 377 223 271 2054 1020.3600000000 88 2054 10 10 1019.8400000000 1020.7300000000 0.8900000000 25 9456 1.0000000000 1 1 1020.3600000000 100.0000000000 10 100 101.5000000000 False False 74 134 134 85 75 111 69 103 119 111 2055 1030.5200000000 88 2055 57 55 1030.1900000000 1031.4700000000 1.2800000000 29 1790 2.0000000000 1 1 1030.5200000000 100.0000000000 55 100 191.5818181818 False False 242 231 82 311 210 70 119 279 117 110 170 239 241 228 283 282 163 218 120 149 393 127 141 171 74 314 269 318 98 254 170 324 198 273 167 104 232 96 96 215 186 187 87 201 239 65 270 238 127 131 319 69 185 111 224 2056 1033.7800000000 88 2056 16 14 1033.3100000000 1034.4700000000 1.1600000000 30 13770 1.0000000000 1 1 1033.7800000000 100.0000000000 14 100 73.2142857142 False False 81 60 79 79 65 55 91 76 54 92 71 80 57 85 bc10f553-5d5d-4388-bb74-378ed4e24908 Lactic acid Acid (Hydroxy) M000100 101 DL- C3H6O3 InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6) 50-21-5 ChEBI:28358 C01432 lactate 99470209-71ef-4ffb-95b8-e09125766973 Lactic acid (2TMS) A105001 101 C9H22O3Si2 17596-96-2 True False False 1 2057 1044.4600000000 88 2057 81 48 1043.6500000000 1045.4800000000 1.8300000000 33 9855 0.6666666666 1 3 1044.3400000000 207.2537510311 48 100 109.3333333333 False False 117 59 110 136 69 108 75 75 97 99 105 84 92 87 132 93 115 158 162 85 93 182 125 86 185 126 72 119 118 96 89 126 71 128 137 88 112 81 153 112 76 196 83 109 147 80 131 69 2058 1048.3600000000 88 2058 28 20 1047.1500000000 1049.2200000000 2.0700000000 35 8681 1.0000000000 1 2 1048.2200000000 100.0000000000 20 100 90.9500000000 False False 88 64 84 95 71 92 223 72 97 140 81 64 80 115 95 92 76 63 60 67 2059 1064.4800000000 88 2059 54 47 1062.9900000000 1065.9300000000 2.9400000000 40 12767 1.0000000000 1 1 1064.4800000000 100.0000000000 47 100 164.3617021276 False False 164 225 228 60 158 111 83 192 271 111 76 138 147 239 289 166 137 138 243 77 260 141 232 159 199 100 193 175 251 206 69 70 110 97 268 127 147 136 271 202 77 201 143 250 100 91 197 2060 1066.4400000000 88 2060 12 11 1066.3000000000 1066.6300000000 0.3300000000 41 8874 1.0000000000 1 1 1066.4400000000 100.0000000000 11 100 145.6363636363 False False 315 146 174 134 169 142 131 97 76 104 114 2061 1083.8600000000 88 2061 106 55 1081.3200000000 1085.8600000000 4.5400000000 47 9967 1.0000000000 1 1 1083.8600000000 100.0000000000 55 100 805.2181818181 False False 386 1111 1933 542 725 1714 697 587 472 806 951 983 469 1462 716 907 1740 845 719 536 1062 743 464 839 853 513 588 582 544 639 661 611 398 882 661 1613 1804 1823 612 839 522 623 565 870 817 914 412 562 416 361 883 518 702 605 485 2062 1088.3300000000 88 2062 47 44 1087.6900000000 1089.8100000000 2.1200000000 48 5853 1.0000000000 1 1 1088.3300000000 100.0000000000 44 100 405.1590909090 False False 328 524 444 226 483 568 696 121 392 411 74 159 432 704 393 144 428 542 463 501 456 339 562 348 278 439 504 451 456 477 374 457 553 464 501 350 257 200 444 348 389 413 587 147 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 2063 1104.2400000000 88 2063 57 55 1103.8100000000 1105.0000000000 1.1900000000 56 4478 0.9375000000 10 16 1104.2400000000 3380.2844491139 55 100 1071.6000000000 False False 458 307 816 476 456 500 421 4986 828 2465 2117 611 3886 96 5626 440 78 377 500 238 3883 448 344 541 2239 417 147 174 753 540 494 315 288 809 591 289 771 482 1997 495 218 487 507 1806 449 2717 1481 3970 333 213 2091 266 132 2017 552 2064 1128.8100000000 88 2064 12 10 1128.4500000000 1129.2700000000 0.8200000000 69 13093 1.0000000000 1 1 1128.8100000000 100.0000000000 10 100 131.4000000000 False False 221 80 124 174 228 78 90 107 124 88 0f3d1985-dba7-4525-92f5-cef822a2a08f NA114002 (classified unknown) A114002 101 True False False 1 2065 1131.2000000000 88 2065 52 52 1130.3000000000 1132.1800000000 1.8800000000 70 1857 0.6785714285 10 28 1131.1400000000 15256.9882037130 52 100 5279.8461538461 False False 672 9712 1399 1799 12685 6411 4953 258 5047 25069 4712 3630 8549 4447 6573 13731 3170 2171 12162 2596 62 1326 571 2306 3523 1831 612 13482 2176 127 3152 3169 8895 14398 2319 6205 1911 530 2574 2824 3009 589 10324 5474 6258 9428 15429 2001 3751 3865 1561 11124 2066 1146.2000000000 88 2066 56 48 1145.6000000000 1146.7300000000 1.1300000000 72 10373 1.0000000000 1 2 1146.3000000000 265.6352197845 48 100 154.9583333333 False False 167 370 208 139 163 122 122 175 114 154 180 161 149 169 136 145 183 133 202 211 142 222 140 98 186 186 134 92 144 182 180 185 139 130 141 135 109 178 131 194 117 106 147 163 139 83 82 150 2067 1152.7000000000 88 2067 52 43 1152.0400000000 1153.8200000000 1.7800000000 74 12090 1.0000000000 1 1 1152.7000000000 100.0000000000 43 100 92.5348837209 False False 106 109 83 70 72 88 84 64 73 75 94 87 71 97 270 82 102 99 60 104 117 101 106 84 104 80 105 115 94 85 91 87 82 92 66 90 75 66 96 100 99 96 58 2068 1162.3600000000 88 2068 42 35 1161.7000000000 1162.8900000000 1.1900000000 78 4725 3.0000000000 1 1 1162.3600000000 100.0000000000 35 100 92.0857142857 False False 99 72 92 64 82 139 86 62 95 58 61 94 154 83 91 55 126 74 91 98 69 109 70 116 82 92 82 122 87 82 148 124 66 123 75 2069 1172.0200000000 88 2069 40 37 1171.2300000000 1172.4600000000 1.2300000000 81 9306 1.0000000000 1 1 1172.0200000000 100.0000000000 37 100 156.2162162162 False False 66 246 91 73 360 257 172 149 91 97 569 87 350 65 63 70 102 67 119 75 67 162 168 527 129 74 81 77 63 82 302 432 58 82 90 70 147 2070 1178.6400000000 88 2070 40 40 1177.8100000000 1179.2800000000 1.4700000000 86 3781 22.0000000000 1 1 1178.6400000000 100.0000000000 40 100 1267.8250000000 False False 2203 1329 1043 1052 528 918 1942 290 1067 615 744 424 1625 2687 2934 2016 3265 2626 340 1425 1246 1711 303 2363 290 1324 853 1595 238 591 1615 637 1890 2021 696 613 1938 923 353 440 2071 1189.6400000000 88 2071 16 11 1188.8300000000 1190.3000000000 1.4700000000 89 13631 1.0000000000 1 1 1189.6400000000 100.0000000000 11 100 77.0909090909 False False 131 83 63 94 72 84 71 61 64 58 67 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 2072 1196.7200000000 88 2072 41 41 1196.0900000000 1197.4000000000 1.3100000000 91 3758 0.6923076923 14 26 1196.7900000000 516.3721057381 41 100 1341.7073170731 False False 648 570 1234 581 554 1495 2801 343 613 679 2026 6081 764 791 467 739 2449 508 1603 546 513 628 2136 849 1308 721 2417 4278 1518 479 1239 490 2954 500 1324 402 506 1095 2042 3270 849 2073 1200.2400000000 88 2073 32 27 1199.4200000000 1200.6500000000 1.2300000000 93 10956 1.0000000000 1 1 1200.2400000000 100.0000000000 27 100 87.0740740740 False False 127 110 64 84 66 111 87 96 77 80 93 85 66 98 123 99 81 89 105 63 63 75 74 109 88 79 59 2074 1204.4800000000 88 2074 21 17 1204.0300000000 1205.2300000000 1.2000000000 95 12308 1.0000000000 1 1 1204.4800000000 100.0000000000 17 100 70.7058823529 False False 87 71 81 79 77 66 52 67 74 72 72 84 68 53 62 66 71 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 2075 1236.1000000000 88 2075 55 55 1235.5200000000 1236.9700000000 1.4500000000 108 1612 1.0000000000 6 26 1236.1000000000 2827.1310890467 55 100 14524.3090909091 False False 16648 14036 14034 16453 13225 14799 12734 12089 15735 16816 13378 14046 11619 15730 13387 16133 14181 14220 18017 12092 14197 16073 15491 13744 15988 15610 16464 16281 16339 13021 12445 15808 16734 14210 13578 15008 15629 13875 15028 13105 16011 15750 16493 12793 14277 15600 12166 12538 11706 12786 14274 14923 15391 14917 11212 2076 1241.6400000000 88 2076 73 55 1240.6700000000 1242.7700000000 2.1000000000 110 10179 1.0000000000 1 1 1241.6400000000 100.0000000000 55 100 230.0363636363 False False 268 229 377 236 212 318 293 131 247 184 244 176 72 265 155 230 421 179 226 316 151 285 206 163 227 249 223 219 263 221 257 190 208 196 231 305 325 310 215 185 269 231 237 196 165 180 163 139 287 345 169 233 250 204 176 2077 1248.6900000000 88 2077 24 21 1248.2400000000 1249.1700000000 0.9300000000 113 6138 1.0000000000 1 1 1248.6900000000 100.0000000000 21 100 75.0000000000 False False 81 71 53 57 73 79 90 75 60 143 72 72 68 64 84 67 69 59 90 68 80 2078 1253.0700000000 88 2078 48 48 1252.6700000000 1253.5900000000 0.9200000000 114 4352 0.9122807017 10 57 1253.0500000000 5611.3364779006 48 100 13083.8750000000 False False 12527 8146 17973 13536 11992 12269 19697 9637 5407 16593 16264 11549 12528 9004 13561 173 14831 21101 15480 19621 6541 20446 12357 15207 17300 15778 14747 22308 13364 8899 16814 11554 17135 13903 19900 15650 15966 5364 20842 74 4454 10433 10570 9414 16347 14670 7142 8958 587ce5aa-008a-469c-ab39-82cc4d0ca779 Ethanolamine Alcohol (Amino) M000096 101 no C2H7NO InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 141-43-5 ChEBI:16000 C00189 ethanolamine 3771176a-f95b-494a-8172-e57260ac372c Ethanolamine (3TMS) A128002 101 C11H31NOSi3 5630-81-9 True False False 1 2079 1259.4500000000 88 2079 55 55 1259.0600000000 1259.7400000000 0.6800000000 118 3853 1.0000000000 9 18 1259.4500000000 621.9680019815 55 100 4764.0909090909 False False 4352 5120 4084 5121 4834 4156 4275 4241 4617 4747 4485 5683 4333 4187 4907 4545 4215 5278 6233 4312 4905 4451 4273 4637 5367 5858 4472 5131 4542 4836 4130 4986 4520 5563 4600 4446 4499 5439 5194 5481 4810 5435 4795 5610 5118 4007 4767 4017 4230 4243 4401 4524 4797 5916 4300 2080 1273.2400000000 88 2080 54 54 1272.8700000000 1273.6500000000 0.7800000000 121 5365 0.6363636363 2 11 1273.2200000000 1012.5168956254 54 100 3231.5555555555 False False 3271 3628 3478 3384 3414 2877 2592 3787 3371 3168 2862 2321 3772 1835 3325 3511 3019 3842 2768 1954 3570 3700 3059 3806 3539 3557 3348 3692 2792 3146 3689 3669 2741 3031 3806 3227 3540 3949 3350 3688 3626 3700 3300 2768 3213 2847 2756 2270 2890 2216 3673 3705 3699 2763 2081 1279.2600000000 88 2081 76 44 1277.6500000000 1280.1100000000 2.4600000000 125 10600 1.0000000000 1 1 1279.2600000000 100.0000000000 44 100 115.5454545454 False False 70 75 55 109 113 98 92 88 186 74 90 127 158 341 95 71 89 105 63 175 118 149 71 104 69 162 75 138 100 95 124 189 157 86 100 80 160 118 141 111 102 148 117 96 2082 1289.9600000000 88 2082 50 49 1289.6600000000 1290.6200000000 0.9600000000 128 3946 0.8571428571 21 28 1289.9600000000 197.5043862427 49 100 471.9591836734 False False 464 915 361 607 479 430 371 52 486 362 328 428 650 339 484 446 416 558 624 551 584 413 699 523 538 499 470 473 643 606 367 492 421 278 504 548 537 538 443 456 727 302 306 314 314 492 505 397 386 2083 1296.2700000000 88 2083 48 40 1295.2400000000 1296.8600000000 1.6200000000 130 2016 4.0000000000 1 1 1296.2700000000 100.0000000000 40 100 645.3000000000 False False 323 292 2717 153 191 568 1574 288 152 394 122 3188 3534 380 693 259 1206 350 87 281 133 1196 282 52 277 558 1041 99 68 90 236 121 417 259 1734 1743 285 159 69 241 2084 1301.8400000000 88 2084 56 53 1300.3800000000 1302.5700000000 2.1900000000 132 4412 8.0000000000 1 1 1301.8400000000 100.0000000000 53 100 696.6226415094 False False 591 1185 1086 538 548 556 1193 67 755 97 530 308 72 687 382 819 389 446 1591 220 670 534 1073 1162 395 614 403 855 560 1069 292 708 431 664 726 619 389 490 545 770 354 1124 474 667 94 328 921 1050 4292 569 517 366 1136 2085 1309.2000000000 88 2085 51 48 1308.7700000000 1309.6100000000 0.8400000000 136 1807 1.6666666666 2 3 1309.2000000000 100.5582305366 48 100 193.8541666666 False False 156 279 168 168 134 180 163 159 219 397 101 160 119 210 339 108 253 191 140 122 542 159 238 189 94 137 218 198 180 103 108 110 336 192 202 74 165 129 470 134 291 133 118 193 133 147 348 198 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 2086 1319.2800000000 88 2086 48 48 1318.9100000000 1319.6800000000 0.7700000000 140 3075 0.9473684210 36 57 1319.2300000000 524.0741746755 48 100 1002.0208333333 False False 261 578 263 1135 869 860 1308 878 993 1018 972 992 1282 791 1244 1265 393 1064 1081 1162 1401 1051 993 1398 1008 933 924 1582 1032 584 1012 253 1561 579 1314 1173 1330 893 1426 1062 1168 1265 961 456 800 1185 1314 1030 2087 1332.3200000000 88 2087 16 10 1331.9400000000 1333.0800000000 1.1400000000 146 13331 1.0000000000 1 1 1332.3200000000 100.0000000000 10 100 67.1000000000 False False 67 58 76 69 51 58 73 59 69 91 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 2088 1350.0300000000 88 2088 48 48 1349.7300000000 1350.4000000000 0.6700000000 154 4216 0.8627450980 22 51 1350.0200000000 916.2112687852 48 100 2288.1875000000 False False 938 1934 3521 1134 1317 3581 5040 1532 1633 353 3777 1900 10216 928 426 9527 1147 1659 2085 4149 379 1438 971 2271 1472 3495 935 1608 862 1542 3516 1776 2678 1529 934 1517 1290 3368 288 1310 429 6576 6689 1325 1600 1362 338 1538 2089 1368.6600000000 88 2089 10 8 1368.4900000000 1368.8600000000 0.3700000000 161 7132 1.0000000000 2 2 1368.6200000000 100.0000000000 8 100 79.8750000000 False False 66 71 108 99 63 63 94 75 2090 1374.1100000000 88 2090 71 47 1373.3100000000 1375.2200000000 1.9100000000 163 5673 2.0000000000 1 1 1374.1100000000 100.0000000000 47 100 121.6595744680 False False 60 110 70 90 87 140 140 124 157 106 81 158 327 110 130 327 96 120 76 127 142 86 91 87 84 101 174 149 81 83 150 51 109 98 85 96 85 108 196 120 80 306 178 79 90 75 98 f172da52-dc56-437b-a5e1-871d6803822c NA A141006 101 True False False 1 2091 1390.2200000000 88 2091 48 48 1389.8700000000 1390.7000000000 0.8300000000 171 4958 0.9655172413 26 29 1390.2400000000 121.4213705575 48 100 438.1458333333 False False 305 628 455 308 396 374 301 305 510 743 361 359 264 513 845 405 459 439 325 724 774 656 501 276 357 330 571 328 412 294 301 249 555 505 406 261 422 319 751 524 453 329 329 312 391 457 604 345 2092 1405.6900000000 88 2092 51 44 1405.1800000000 1406.1600000000 0.9800000000 180 4932 1.0000000000 2 3 1405.6900000000 100.6287203368 44 100 124.6818181818 False False 78 161 84 102 148 105 157 139 77 78 169 126 151 176 130 208 193 135 88 272 92 147 129 150 75 239 122 113 60 82 60 103 135 85 110 63 212 55 104 143 109 97 127 97 2093 1408.9300000000 88 2093 9 9 1408.5900000000 1409.2400000000 0.6500000000 181 5105 1.0000000000 2 2 1408.9300000000 100.0000000000 9 100 126.7777777777 False False 138 112 121 121 198 97 62 157 135 2094 1411.0900000000 88 2094 48 48 1410.8000000000 1411.4200000000 0.6200000000 182 14054 1.0000000000 1 1 1411.0900000000 100.0000000000 48 100 496.3958333333 False False 164 430 654 436 453 455 560 366 589 818 436 417 373 589 819 524 397 510 381 1175 815 794 563 337 298 426 653 481 398 348 454 317 745 590 340 404 511 302 657 502 450 348 451 127 541 618 447 364 2095 1418.3600000000 88 2095 52 52 1417.8500000000 1418.7700000000 0.9200000000 187 1820 0.8000000000 4 5 1418.3900000000 109.5227766290 52 100 283.7692307692 False False 316 369 361 237 273 309 381 340 260 223 237 301 320 371 271 406 173 353 424 343 353 309 345 104 268 184 316 224 317 153 316 167 360 238 387 323 234 147 262 249 351 78 225 320 71 361 358 389 372 253 221 233 2096 1421.2300000000 88 2096 34 33 1420.9700000000 1421.6100000000 0.6400000000 188 3453 1.0000000000 2 2 1421.2100000000 102.0750826407 33 100 297.2727272727 False False 278 175 148 130 286 781 103 147 82 360 829 72 907 142 379 62 122 302 259 246 223 188 343 99 197 801 184 549 63 108 232 896 117 2097 1428.3700000000 88 2097 58 55 1428.0700000000 1428.8600000000 0.7900000000 192 5735 1.6666666666 3 3 1428.3900000000 100.0000000000 55 100 241.4000000000 False False 235 208 267 271 274 306 254 204 254 146 247 156 216 257 277 243 310 211 138 250 266 265 233 269 255 224 245 215 268 239 270 228 259 216 230 262 277 300 271 206 276 224 241 168 243 249 204 266 279 267 250 234 268 164 222 2098 1442.1100000000 88 2098 21 17 1441.6800000000 1442.6500000000 0.9700000000 196 6501 1.0000000000 1 2 1442.1400000000 118.7152313176 17 100 69.1764705882 False False 61 71 55 67 81 53 63 82 65 67 66 58 128 64 72 63 60 2099 1452.0000000000 88 2099 58 52 1451.6500000000 1452.7100000000 1.0600000000 201 9185 1.0000000000 1 1 1452.0000000000 100.0000000000 52 100 86.7115384615 False False 81 87 97 93 100 79 72 89 106 91 61 98 101 102 91 95 96 54 106 100 85 83 102 85 59 89 67 103 92 83 87 82 95 78 82 89 76 89 91 89 101 66 71 106 70 101 68 88 75 106 77 75 e1c96184-edca-44c4-bb80-68492e5bf368 NA145015 A145015 101 True False False 1 2100 1455.4000000000 88 2100 56 55 1455.1200000000 1455.7700000000 0.6500000000 202 4792 1.0000000000 19 24 1455.4000000000 174.8761842847 55 100 462.9090909090 False False 520 515 584 448 489 547 578 379 518 348 532 180 416 531 532 501 618 361 144 557 614 538 517 572 593 241 543 418 532 437 524 440 499 309 554 510 605 542 439 282 516 446 561 134 445 441 161 508 553 569 575 448 499 167 430 2101 1461.0700000000 88 2101 31 28 1460.7800000000 1461.4900000000 0.7100000000 206 6001 0.6666666666 3 3 1461.0900000000 100.0000000000 28 100 545.6428571428 False False 444 782 551 403 594 383 353 484 693 574 237 827 619 618 410 602 646 402 576 483 578 683 622 371 534 578 608 623 2102 1462.6100000000 88 2102 49 43 1461.8500000000 1463.0400000000 1.1900000000 206 13440 1.0000000000 1 1 1462.6100000000 100.0000000000 43 100 711.4883720930 False False 438 739 633 843 675 869 749 837 606 649 982 619 995 521 623 1260 711 845 680 505 897 898 712 575 382 861 541 536 468 569 613 732 1010 595 636 855 879 575 824 626 933 483 615 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 2103 1475.7600000000 88 2103 50 49 1475.4000000000 1476.4900000000 1.0900000000 211 619 0.8965517241 75 87 1475.7400000000 216.3119426721 49 100 930.4897959183 False False 291 632 450 719 742 819 442 412 910 2904 588 80 538 590 1213 3111 796 401 570 384 565 3043 557 1489 882 505 534 1188 526 706 204 777 189 2610 1236 819 492 725 362 2693 588 1887 597 732 386 632 987 2422 669 2104 1488.6800000000 88 2104 20 17 1488.3200000000 1489.4000000000 1.0800000000 217 4619 0.5714285714 3 7 1488.6900000000 123.1389716504 17 100 85.2941176470 False False 108 162 119 57 68 83 140 71 62 72 61 96 59 77 57 80 78 2105 1493.5900000000 88 2105 9 9 1493.3800000000 1493.8100000000 0.4300000000 218 8400 1.0000000000 1 1 1493.5900000000 100.0000000000 9 100 82.4444444444 False False 96 64 91 101 64 113 63 71 79 2106 1500.0000000000 88 2106 66 51 1499.0700000000 1500.6700000000 1.6000000000 221 9671 1.0000000000 1 1 1500.0000000000 100.0000000000 51 100 125.4901960784 False False 106 170 140 127 112 161 121 114 86 115 182 137 114 150 124 112 215 79 123 64 130 165 169 155 97 131 95 113 125 89 132 106 81 145 113 67 115 108 125 146 120 98 82 52 315 178 78 131 160 152 75 2107 1508.0600000000 88 2107 30 25 1507.4800000000 1508.5800000000 1.1000000000 226 3622 3.0000000000 2 4 1508.0900000000 218.5011085853 25 100 152.5200000000 False False 141 109 135 174 73 121 222 271 128 91 92 113 135 582 111 119 109 57 74 130 298 237 59 162 70 2108 1515.4000000000 88 2108 40 26 1514.7000000000 1516.2600000000 1.5600000000 229 7085 1.0000000000 1 1 1515.4000000000 100.0000000000 26 100 94.4615384615 False False 51 76 118 65 81 81 125 155 79 81 68 98 82 87 68 147 73 64 163 104 56 143 107 80 95 109 2109 1521.9000000000 88 2109 48 30 1521.1200000000 1523.1900000000 2.0700000000 232 13882 1.0000000000 1 1 1521.9000000000 100.0000000000 30 100 104.7666666666 False False 126 91 66 118 86 105 85 85 105 180 92 134 121 67 93 63 115 167 91 81 105 97 108 81 101 109 105 91 114 161 2110 1524.0800000000 88 2110 8 8 1523.7000000000 1524.3200000000 0.6200000000 232 15039 1.0000000000 1 1 1524.0800000000 100.0000000000 8 100 300.6250000000 False False 69 212 523 540 262 298 389 112 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate 0929c255-892a-4196-b906-54a5d809fa72 Glutamic acid (2TMS) A154002 101 C11H25NO4Si2 True False False 1 2111 1527.6000000000 88 2111 48 48 1526.9300000000 1528.0700000000 1.1400000000 234 4162 0.6896551724 16 29 1527.6400000000 407.6633856853 48 100 1567.6250000000 False False 923 1451 541 2280 2013 1300 771 1396 1977 2894 1301 1565 349 2461 3436 503 602 890 1266 834 2569 1790 2511 1444 1624 925 2144 950 2377 808 1664 588 875 2419 2728 1353 2233 986 2923 2018 1356 825 697 855 1499 1919 3255 1158 2112 1537.4400000000 88 2112 9 9 1537.1600000000 1537.7100000000 0.5500000000 240 6788 0.1818181818 11 11 1537.3200000000 103.0210378870 9 100 77.6666666666 False False 77 177 59 65 73 64 61 54 69 2113 1543.2100000000 88 2113 49 48 1542.8800000000 1543.6100000000 0.7300000000 244 4998 11.0000000000 1 1 1543.2100000000 100.0000000000 48 100 219.4375000000 False False 211 368 226 192 219 222 173 254 191 247 203 208 136 244 272 202 363 239 183 182 330 216 185 262 144 154 265 237 160 152 148 155 291 226 141 174 187 179 499 273 235 185 175 231 151 179 279 185 2114 1552.6100000000 88 2114 41 32 1551.9600000000 1553.1300000000 1.1700000000 248 3970 1.0000000000 1 2 1552.5800000000 105.2472622640 32 100 80.3125000000 False False 94 149 101 71 56 99 60 64 84 80 61 83 120 72 71 92 75 84 84 68 102 77 55 60 59 63 59 98 89 89 76 75 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 2115 1570.5200000000 88 2115 48 48 1570.1600000000 1570.7800000000 0.6200000000 256 57 0.8070175438 36 57 1570.4800000000 417.7814626489 48 100 1027.0833333333 False False 464 1074 686 821 679 931 1116 1333 762 832 764 938 1312 851 1068 2042 572 2395 1639 1175 1027 1812 865 902 1105 1320 843 2253 1031 854 845 759 960 779 910 1161 856 949 841 1279 742 907 972 451 824 977 862 760 2116 1583.5000000000 88 2116 35 32 1582.6500000000 1584.0100000000 1.3600000000 262 2556 0.6764705882 27 34 1583.4800000000 258.2278991192 32 100 509.2500000000 False False 574 1143 52 501 796 786 197 135 281 631 890 1207 816 600 86 752 886 85 140 584 159 872 78 154 207 515 224 976 522 934 407 106 2117 1599.3500000000 88 2117 53 48 1598.8000000000 1599.7600000000 0.9600000000 272 3914 2.0000000000 1 1 1599.3500000000 100.0000000000 48 100 199.2500000000 False False 128 178 319 201 195 224 134 180 287 210 196 182 102 227 257 175 142 181 140 116 249 196 266 251 186 135 197 182 303 167 210 151 176 214 320 223 263 146 289 204 134 246 182 77 186 229 230 178 2118 1612.2600000000 88 2118 53 48 1611.5900000000 1612.5500000000 0.9600000000 276 368 8.0000000000 1 2 1612.2500000000 171.4777987158 48 100 391.9791666666 False False 58 257 482 366 182 524 589 418 328 266 469 421 915 309 215 869 281 209 180 471 552 229 440 480 276 437 510 249 167 109 505 146 1213 437 235 381 370 331 231 254 459 711 676 124 292 641 250 301 2119 1620.4700000000 88 2119 39 27 1619.6800000000 1621.0400000000 1.3600000000 278 1848 1.0000000000 1 2 1620.3200000000 219.4343922342 27 100 117.5185185185 False False 92 117 111 141 160 143 96 145 192 95 92 64 142 191 86 126 100 132 133 75 130 73 136 98 101 124 78 2120 1631.6300000000 88 2120 10 9 1631.2500000000 1632.2800000000 1.0300000000 284 3057 2.0000000000 1 1 1631.6300000000 100.0000000000 9 100 68.6666666666 False False 62 66 57 71 57 67 55 91 92 2121 1644.8800000000 88 2121 42 34 1644.2500000000 1645.5600000000 1.3100000000 289 819 0.2941176470 17 17 1644.8800000000 100.0000000000 34 100 108.1176470588 False False 114 139 79 121 87 149 77 58 108 81 102 149 131 105 125 163 75 122 85 125 112 59 102 110 107 93 68 133 107 157 82 132 155 64 2122 1665.0900000000 88 2122 50 47 1664.6700000000 1665.5900000000 0.9200000000 296 2451 20.0000000000 1 1 1665.0900000000 100.0000000000 47 100 390.4255319148 False False 95 191 783 461 284 482 359 322 299 423 418 371 526 429 511 591 163 254 179 362 536 232 695 664 293 305 598 155 207 95 650 80 754 588 313 401 421 298 319 255 389 593 384 351 634 451 186 2123 1681.2800000000 88 2123 61 46 1680.7100000000 1681.7700000000 1.0600000000 304 1772 2.0000000000 1 1 1681.2800000000 100.0000000000 46 100 111.0217391304 False False 70 286 138 97 84 67 125 83 118 73 101 121 109 155 146 101 133 117 125 105 58 107 116 111 79 119 93 112 91 80 132 64 99 125 88 88 162 149 120 147 114 96 85 91 107 120 2124 1702.3100000000 88 2124 27 25 1701.8700000000 1702.6200000000 0.7500000000 316 3578 4.0000000000 1 1 1702.3100000000 100.0000000000 25 100 127.6800000000 False False 158 177 142 86 103 112 59 104 163 147 203 147 81 218 64 66 194 92 61 62 193 142 115 233 70 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 2125 1707.8100000000 88 2125 53 53 1707.5100000000 1708.1000000000 0.5900000000 319 3473 0.9818181818 31 55 1707.7700000000 506.6063348155 53 100 1320.7169811320 False True 1468 1447 1298 1512 1360 1296 1448 866 1464 914 1088 1429 604 1424 1475 1385 1392 1356 1537 992 1496 1488 1384 778 1511 1491 1532 1544 1200 1271 1332 1443 1361 1443 1406 1409 1479 1174 1253 1486 1502 1070 1406 1498 912 1020 1507 1339 1210 1225 1446 1413 1214 2126 1715.9300000000 88 2126 15 14 1715.3300000000 1716.2600000000 0.9300000000 322 10312 1.0000000000 1 1 1715.9300000000 100.0000000000 14 100 76.0714285714 False False 98 78 68 79 110 74 64 58 70 61 82 77 62 84 2127 1720.4700000000 88 2127 44 37 1719.6100000000 1720.9500000000 1.3400000000 324 3132 3.0000000000 1 1 1720.4700000000 100.0000000000 37 100 106.3513513513 False False 99 136 81 98 107 86 136 86 121 139 100 85 61 55 97 116 82 231 192 163 77 127 202 71 101 93 86 111 92 99 129 78 75 86 96 78 63 2128 1725.2800000000 88 2128 52 43 1724.8100000000 1725.9900000000 1.1800000000 327 1333 1.3333333333 2 3 1725.2400000000 244.2382892358 43 100 121.1395348837 False False 151 332 170 109 109 82 104 127 63 136 105 123 67 90 218 170 198 121 101 205 98 134 93 164 81 144 82 127 75 132 79 54 139 138 83 98 76 125 140 94 122 79 71 2129 1737.0900000000 88 2129 45 36 1736.6500000000 1737.7800000000 1.1300000000 331 2596 0.4000000000 4 10 1736.9700000000 153.1265375480 36 100 85.1666666666 False False 80 183 107 86 95 54 93 68 90 97 65 97 100 110 103 67 85 66 102 64 84 86 95 72 68 70 82 85 77 84 65 73 96 86 63 68 2130 1745.3700000000 88 2130 51 47 1744.6900000000 1745.9700000000 1.2800000000 333 2263 2.0000000000 1 1 1745.3700000000 100.0000000000 47 100 206.9148936170 False False 274 157 187 133 182 220 232 329 210 190 268 227 195 149 152 173 223 240 461 102 102 181 378 301 208 236 339 172 219 279 215 138 310 169 201 142 243 160 152 132 134 213 82 219 163 165 168 2131 1756.5200000000 88 2131 46 34 1755.6700000000 1757.1900000000 1.5200000000 337 6819 1.0000000000 1 1 1756.5200000000 100.0000000000 34 100 93.9705882352 False False 114 108 116 77 90 73 66 98 103 125 106 63 73 109 71 125 67 79 66 98 117 86 92 110 122 88 81 78 96 123 98 102 100 75 2132 1774.9700000000 88 2132 11 9 1774.7900000000 1775.7700000000 0.9800000000 340 12707 1.0000000000 2 2 1774.9400000000 100.0000000000 9 100 72.2222222222 False False 67 51 83 64 86 73 87 66 73 2133 1789.6500000000 88 2133 54 48 1789.2200000000 1790.0700000000 0.8500000000 345 2706 2.5000000000 2 2 1789.6200000000 100.0000000000 48 100 293.8333333333 False False 118 150 76 343 250 330 327 305 244 321 246 416 342 384 357 323 95 258 299 253 514 303 399 240 324 302 343 296 330 117 335 122 441 325 310 312 374 242 357 366 320 257 298 113 297 380 336 314 2134 1799.9400000000 88 2134 9 7 1799.6300000000 1800.6100000000 0.9800000000 347 12219 1.0000000000 1 1 1799.9400000000 100.0000000000 7 100 132.4285714285 False False 99 137 118 128 147 160 138 8f5d336a-442d-434a-9fb0-e400ff74e343 Citric acid Acid (Tricarboxylic) M000069 101 no C6H8O7 InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) 77-92-9 ChEBI:30769 C00158 citrate 5cb91881-3359-4fbb-a8e4-dd2f007f01ba Citric acid (4TMS) A182004 101 C18H40O7Si4 True False False 1 2135 1802.5400000000 88 2135 46 46 1802.0900000000 1803.0900000000 1.0000000000 347 2940 0.8550724637 54 69 1802.5500000000 290.4592203755 46 100 2399.9130434782 False False 1203 1987 2589 2818 1609 1736 3270 4638 2414 2692 1497 2792 4900 1581 3551 1564 1408 1515 5157 2143 3342 3156 1211 1760 3162 1997 2381 1091 1899 643 4086 2591 1829 1653 2018 1221 4551 1847 2731 1499 1892 2336 1869 3234 3597 1736 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 2136 1811.6000000000 88 2136 48 48 1811.3300000000 1812.4500000000 1.1200000000 348 162 0.9237288135 73 118 1811.6000000000 489.6573277279 48 100 3844.8541666666 False False 3747 3638 3802 3424 3683 3481 3630 3789 3990 4953 3725 3382 3689 3890 5570 3795 3705 3669 3792 3646 5125 3859 4286 3793 3581 3496 3414 3730 3379 3673 3418 3659 4794 3714 3693 3695 3546 3715 4684 3776 3849 3499 3653 3727 3662 3878 4385 3870 2137 1815.5100000000 88 2137 43 40 1813.8500000000 1816.7600000000 2.9100000000 348 163 0.8461538461 32 39 1815.5500000000 365.5811281556 40 100 2764.7250000000 False False 3277 541 3184 2652 2601 2630 3378 3652 3279 2604 3336 1742 3744 3480 3779 3670 3792 3915 2734 2966 2786 3123 1028 3611 657 3208 2641 3225 1401 1305 3002 1120 3240 3459 2719 3001 3167 2688 2259 1993 2138 1832.6900000000 88 2138 11 11 1832.1700000000 1833.2000000000 1.0300000000 353 7219 1.0000000000 1 1 1832.6900000000 100.0000000000 11 100 67.8181818181 False False 66 62 75 75 80 71 73 60 68 58 58 2139 1839.7600000000 88 2139 47 47 1839.3900000000 1840.1600000000 0.7700000000 358 1919 18.0000000000 1 1 1839.7600000000 100.0000000000 47 100 538.1914893617 False False 414 518 483 587 702 568 561 258 400 825 548 778 676 464 575 562 533 520 452 526 685 558 942 419 539 550 695 525 522 570 318 455 442 517 690 688 440 317 515 308 513 804 163 645 675 388 462 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 2140 1848.4500000000 88 2140 48 48 1848.0800000000 1848.9300000000 0.8500000000 362 2151 0.8630136986 37 73 1848.4500000000 303.4779411700 48 100 901.3750000000 False False 1328 3067 1343 485 497 606 409 708 385 1123 509 279 882 954 843 731 5453 1164 523 656 1398 666 596 778 553 489 803 1082 236 1275 406 1204 1368 491 640 660 628 480 1044 647 721 788 441 1014 597 778 878 660 2141 1854.6100000000 88 2141 43 34 1854.1800000000 1855.5900000000 1.4100000000 365 11487 1.0000000000 1 1 1854.6100000000 100.0000000000 34 100 114.2941176470 False False 166 87 145 106 115 112 109 67 188 134 83 130 140 157 200 96 144 104 142 89 132 90 118 80 125 75 59 96 68 124 159 81 81 84 2142 1857.4700000000 88 2142 40 38 1856.4100000000 1857.8600000000 1.4500000000 365 11747 1.0000000000 1 1 1857.4700000000 100.0000000000 38 100 338.9736842105 False False 582 743 344 64 104 93 593 118 349 451 203 289 2340 281 75 318 726 136 149 183 113 98 346 397 66 406 177 776 75 234 529 59 466 165 214 232 247 140 2143 1866.2300000000 88 2143 22 18 1865.6600000000 1866.6200000000 0.9600000000 370 3837 0.4285714285 7 7 1866.2300000000 100.0000000000 18 100 76.3333333333 False False 76 77 77 80 71 82 70 77 71 128 54 59 63 72 68 73 86 90 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 2144 1874.7800000000 88 2144 50 48 1874.2300000000 1875.2200000000 0.9900000000 372 733 0.8484848484 28 33 1874.6900000000 167.3721558909 48 100 484.8750000000 False False 770 1523 706 275 242 324 253 401 140 429 276 227 393 388 372 363 2517 1481 314 233 585 344 347 601 231 295 400 1197 197 606 265 617 606 276 328 399 265 269 509 309 328 437 192 630 273 402 417 322 2145 1883.3600000000 88 2145 12 11 1882.8900000000 1883.5400000000 0.6500000000 373 4288 1.0000000000 1 1 1883.3600000000 100.0000000000 11 100 73.8181818181 False False 81 76 61 93 81 93 67 54 73 76 57 2146 1895.6000000000 88 2146 12 11 1894.9800000000 1895.9700000000 0.9900000000 380 578 0.2272727272 6 22 1895.5000000000 157.5125816938 11 100 122.0000000000 False False 89 169 60 57 344 162 162 69 63 64 103 2147 1900.3700000000 88 2147 84 54 1899.3900000000 1901.2700000000 1.8800000000 382 13230 1.0000000000 1 1 1900.3700000000 100.0000000000 54 100 173.8703703703 False False 169 214 210 231 185 127 133 185 169 111 185 104 210 176 130 142 216 183 200 162 202 170 211 179 214 242 223 211 98 170 196 205 162 169 209 207 151 149 108 212 193 175 153 214 151 120 97 201 144 183 196 216 145 71 2148 1907.9800000000 88 2148 54 48 1907.3200000000 1908.5000000000 1.1800000000 385 8042 3.0000000000 1 1 1907.9800000000 100.0000000000 48 100 260.5208333333 False False 567 1254 849 192 121 175 177 167 136 139 185 175 239 172 183 241 1361 177 222 194 155 189 174 175 168 189 130 210 158 339 173 733 156 180 167 170 144 197 135 182 81 185 144 464 110 168 159 144 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 2149 1916.5000000000 88 2149 21 19 1916.0500000000 1917.6500000000 1.6000000000 387 2723 0.2093023255 36 86 1916.2800000000 499.1984995255 19 100 286.2105263157 False False 569 1219 294 176 55 75 66 485 79 197 131 131 521 569 180 129 65 69 428 79a3773a-2d31-4e93-810d-9f040895a4ab NA A194006 101 True False False 1 2150 1929.9000000000 88 2150 50 48 1929.0500000000 1930.3100000000 1.2600000000 391 3215 0.8571428571 19 21 1929.7900000000 149.8760426984 48 100 503.2708333333 False False 347 672 391 471 602 498 554 342 437 636 524 409 526 633 520 541 355 469 481 725 582 550 670 662 481 517 515 491 526 487 503 257 549 386 553 445 578 366 462 516 496 497 648 161 495 672 440 519 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 2151 1939.9200000000 88 2151 48 48 1939.1800000000 1940.7400000000 1.5600000000 397 1378 0.7956204379 94 137 1939.9200000000 453.1861064218 48 100 2375.8541666666 False False 2944 4017 2353 1912 2327 2170 3169 3525 1023 607 2636 2288 3297 1644 606 4267 2305 4006 4094 4887 611 4095 1287 2806 2887 3617 1523 4057 1801 2650 1814 2487 526 1591 1834 3191 1716 3473 511 3717 395 2358 2525 2383 2555 1351 412 1791 2152 1944.0200000000 88 2152 36 33 1943.3700000000 1945.0200000000 1.6500000000 398 5487 0.5000000000 1 4 1943.9600000000 505.7824164514 33 100 222.2727272727 False False 203 110 120 60 267 486 67 129 181 194 96 249 287 180 51 598 386 282 110 180 558 174 195 65 206 539 304 72 120 85 278 385 118 86853840-8490-4c46-9a98-0493810bcbc2 Gulonic acid Acid (Hexonic) M000598 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m1/s1 C00817 gulonate ffcc7b49-5d41-4f7b-aba3-0844d450ca1a Gulonic acid (6TMS) A196001 101 C24H60O7Si6 True False False 1 2153 1945.9800000000 88 2153 7 7 1945.8400000000 1946.2100000000 0.3700000000 399 396 0.3061224489 23 49 1946.0100000000 317.5616770927 7 100 463.7142857142 False False 653 360 609 65 449 520 590 2154 1977.2400000000 88 2154 55 48 1976.5500000000 1977.7300000000 1.1800000000 407 155 2.0000000000 1 1 1977.2400000000 100.0000000000 48 100 163.7916666666 False False 125 257 174 133 167 147 128 127 128 176 204 133 221 152 177 216 150 179 164 76 230 223 208 219 125 176 218 200 189 133 109 95 148 167 177 173 188 141 207 178 101 169 195 128 97 199 111 124 2155 1986.7400000000 88 2155 23 16 1985.9500000000 1987.3700000000 1.4200000000 411 15111 1.0000000000 1 1 1986.7400000000 100.0000000000 16 100 76.8750000000 False False 65 113 82 55 82 93 72 108 54 88 72 72 78 68 71 57 2156 1997.4400000000 88 2156 47 47 1996.8000000000 1997.8300000000 1.0300000000 413 500 16.5000000000 3 6 1997.4000000000 193.6135884613 47 100 599.5319148936 False False 1025 1467 422 464 519 738 802 244 528 834 568 548 383 505 726 1343 749 517 135 636 1039 562 725 409 598 503 913 605 645 519 611 562 307 433 488 448 406 557 705 233 507 667 851 545 442 391 354 2157 2044.0300000000 88 2157 58 39 2042.7200000000 2045.0500000000 2.3300000000 429 3744 2.0000000000 1 1 2044.0300000000 100.0000000000 39 100 79.5384615384 False False 86 76 67 76 91 56 55 108 93 65 93 95 60 84 76 65 64 57 70 302 73 69 67 51 93 60 70 82 71 66 72 59 74 88 80 88 61 67 72 2158 2070.7600000000 88 2158 50 48 2070.1500000000 2071.2200000000 1.0700000000 438 2804 0.8369565217 85 92 2070.8100000000 126.7893760653 48 100 288.0416666666 False False 263 508 312 296 304 269 340 307 200 288 271 248 338 300 217 397 304 355 320 337 201 376 294 377 282 307 291 375 297 214 266 266 183 238 249 295 217 271 226 421 154 306 305 243 266 274 197 261 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 2159 2078.5200000000 88 2159 48 48 2077.9400000000 2079.1000000000 1.1600000000 441 3994 0.8066298342 91 181 2078.5000000000 629.6535168949 48 100 2376.5000000000 False False 1333 2866 1185 2327 2272 2387 2960 2774 2149 1964 2361 2456 3212 2483 1746 3513 1295 3030 3392 3482 1902 3204 1991 2737 3252 2945 2288 3531 2406 1777 2169 1286 1751 1929 2661 2706 2579 2402 1787 3447 1353 2421 2426 1223 2362 2231 1543 2576 2160 2089.9600000000 88 2160 50 48 2089.4500000000 2090.5600000000 1.1100000000 445 868 3.2857142857 7 7 2089.8800000000 100.0000000000 48 100 264.1458333333 False False 367 776 371 251 219 238 221 305 130 244 291 246 287 257 278 295 450 254 281 159 224 292 244 292 240 257 219 302 207 318 217 290 236 192 219 259 200 255 267 281 172 257 277 158 231 246 198 209 2161 2096.8400000000 88 2161 61 49 2095.9600000000 2097.8600000000 1.9000000000 446 5389 3.0000000000 1 1 2096.8400000000 100.0000000000 49 100 173.8571428571 False False 257 320 178 180 152 137 144 163 152 208 163 88 205 224 185 66 209 193 182 178 129 219 238 237 169 161 164 165 163 181 192 146 237 163 110 194 136 144 112 212 239 93 177 162 216 101 170 159 146 2162 2130.2700000000 88 2162 53 48 2129.6400000000 2130.7900000000 1.1500000000 456 13224 1.0000000000 1 1 2130.2700000000 100.0000000000 48 100 119.6666666666 False False 156 95 99 113 126 108 134 96 107 110 127 113 143 146 103 114 129 122 125 144 110 165 120 100 127 121 147 121 137 95 109 136 100 114 119 146 103 122 106 124 88 137 135 85 141 91 104 131 2163 2136.7900000000 88 2163 48 48 2136.3300000000 2137.4700000000 1.1400000000 457 1624 0.9180327868 54 61 2136.8000000000 136.0878739933 48 100 6413.1875000000 False False 6957 4212 6807 7038 6652 6875 6358 6714 6161 6584 6333 6962 6513 6988 6574 6140 5998 6652 6572 5243 6982 6383 6527 5939 6235 6368 5868 6196 7105 5808 6918 6624 6518 6300 7049 6855 7346 6597 6485 6077 3867 6536 6418 5937 7066 6463 6717 6316 2164 2138.2000000000 88 2164 9 9 2137.8100000000 2138.5500000000 0.7400000000 458 10864 1.0000000000 1 1 2138.2000000000 100.0000000000 9 100 5221.7777777777 False False 5975 5342 5239 6109 3394 5574 4630 5468 5265 2165 2151.1200000000 88 2165 22 16 2150.4700000000 2152.3300000000 1.8600000000 462 12172 1.0000000000 1 1 2151.1200000000 100.0000000000 16 100 69.4375000000 False False 62 94 64 64 69 77 91 63 72 56 75 72 58 68 62 64 2166 2199.9600000000 88 2166 66 55 2199.1100000000 2200.4500000000 1.3400000000 475 9698 1.0000000000 1 1 2199.9600000000 100.0000000000 55 100 170.1636363636 False False 194 198 180 214 182 159 108 102 175 161 175 176 59 175 151 108 151 145 160 171 176 187 193 186 181 209 166 204 194 176 148 193 184 201 188 162 215 193 148 148 171 207 156 200 146 155 136 161 196 163 211 168 198 148 147 2167 2240.6700000000 88 2167 8 7 2240.4800000000 2241.3500000000 0.8700000000 483 5437 1.0000000000 1 1 2240.6700000000 100.0000000000 7 100 89.8571428571 False False 60 89 116 90 92 105 77 2168 2243.2100000000 88 2168 48 48 2242.7100000000 2244.1100000000 1.4000000000 483 3325 12.1428571428 2 7 2243.4000000000 218.8393957539 48 100 701.5833333333 False False 699 1319 925 586 651 595 747 861 513 827 734 544 697 643 736 1011 872 828 753 901 726 950 819 628 459 801 681 612 625 520 625 524 634 770 636 631 543 684 735 832 429 537 637 592 661 767 682 494 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 2169 2278.2300000000 88 2169 49 49 2277.5900000000 2278.7400000000 1.1500000000 492 1494 0.8173913043 67 115 2278.2100000000 827.2913678182 49 100 4821.5918367346 False False 4524 4594 4845 4894 5071 4807 5193 5130 4545 5337 5755 4999 5272 5121 4146 5175 5323 5544 5875 4998 4361 5748 5145 5533 4593 5601 5077 5852 4799 3674 5184 4203 4215 5170 5005 4945 5120 4854 4583 5462 3077 77 4958 5338 3587 5017 5066 4361 4505 2170 2283.8400000000 88 2170 48 48 2283.1200000000 2284.8300000000 1.7100000000 493 15052 1.0000000000 1 1 2283.8400000000 100.0000000000 48 100 424.4375000000 False False 333 717 355 406 409 409 557 451 367 437 502 493 452 379 361 182 462 553 487 635 330 389 390 556 355 483 499 474 329 282 433 342 267 404 412 490 484 381 375 552 221 520 413 303 493 467 363 419 2171 2326.4300000000 88 2171 49 40 2325.7800000000 2327.5200000000 1.7400000000 505 1 0.2857142857 7 35 2326.5300000000 376.7671558876 40 100 192.0750000000 False False 266 158 70 91 211 535 358 208 131 584 73 312 276 75 88 375 90 107 125 147 145 421 80 234 65 236 125 468 94 104 74 102 58 90 135 220 84 132 468 68 2172 2351.9600000000 88 2172 56 48 2351.3600000000 2352.8100000000 1.4500000000 514 3654 5.3333333333 1 3 2351.9600000000 388.9760876107 48 100 215.7083333333 False False 365 761 577 152 215 153 177 188 211 135 226 155 131 166 101 183 584 116 218 227 199 256 207 280 124 172 200 251 125 317 162 293 153 134 129 150 192 152 198 202 95 206 199 341 103 224 131 118 2173 2401.0600000000 88 2173 30 26 2400.6200000000 2401.8800000000 1.2600000000 525 8834 1.0000000000 1 1 2401.0600000000 100.0000000000 26 100 80.1153846153 False False 82 108 66 73 70 68 76 97 85 85 133 67 82 94 60 73 81 109 65 69 80 79 56 72 88 65 2174 2548.0700000000 88 2174 54 38 2546.6700000000 2549.2100000000 2.5400000000 555 10243 1.0000000000 1 1 2548.0700000000 100.0000000000 38 100 101.2894736842 False False 79 64 126 110 125 67 137 97 102 114 90 107 106 165 124 140 142 111 73 74 74 76 131 76 115 123 71 97 73 97 93 114 59 100 115 80 134 68 2175 2601.9600000000 88 2175 62 54 2600.9800000000 2602.8600000000 1.8800000000 566 2033 1.0000000000 1 1 2601.9600000000 100.0000000000 54 100 127.2222222222 False False 129 109 148 149 151 134 136 80 130 129 125 111 82 92 107 141 145 126 191 89 136 142 115 111 167 114 122 120 89 91 155 157 84 88 109 147 145 181 118 138 155 165 144 128 181 100 108 100 93 136 106 163 146 112 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 2176 2616.6100000000 88 2176 47 47 2616.0500000000 2617.0900000000 1.0400000000 569 1103 0.9310344827 63 87 2616.6300000000 699.3399349432 47 100 5188.9787234042 False False 4981 4604 4866 4478 5517 4486 4698 5028 6044 6098 4455 5548 5014 5519 6634 4997 4924 5067 4790 5017 6038 5165 5624 4978 4489 4675 5688 5021 5962 4849 4536 5373 6272 5688 4726 4998 4422 4885 6209 4828 4752 4826 5245 5335 4862 6515 5156 2177 2620.2700000000 88 2177 26 26 2619.2500000000 2620.8800000000 1.6300000000 569 13933 1.0000000000 1 1 2620.2700000000 100.0000000000 26 100 4478.3846153846 False False 1116 4931 4952 5500 5638 5697 4804 4915 4316 6658 5863 5121 4874 5160 2501 1387 6226 5122 2508 2398 5766 3214 4069 3092 6796 3814 2178 2621.7000000000 88 2178 19 19 2621.3400000000 2622.5600000000 1.2200000000 569 1110 0.8181818181 21 44 2621.6300000000 123.3580406657 19 100 5198.0000000000 False False 1922 5719 6040 5853 6555 1271 5891 5711 5911 75 6562 6119 4998 6210 5542 5891 6489 6063 5940 2179 2697.5000000000 88 2179 55 41 2696.1800000000 2698.4200000000 2.2400000000 593 10367 1.0000000000 1 1 2697.5000000000 100.0000000000 41 100 128.2926829268 False False 67 105 148 122 226 85 147 65 155 92 202 172 227 195 147 109 192 114 133 114 96 157 187 87 66 73 130 152 114 111 105 184 185 115 65 54 88 174 67 137 96 2180 2720.1600000000 88 2180 20 15 2719.3600000000 2720.9800000000 1.6200000000 598 966 0.4210526315 12 19 2720.0100000000 101.4116616847 15 100 69.1333333333 False False 76 54 64 56 53 78 69 71 68 73 68 113 68 72 54 2181 2786.2500000000 88 2181 59 54 2785.8900000000 2787.1400000000 1.2500000000 615 7811 1.0000000000 1 1 2786.2500000000 100.0000000000 54 100 254.5370370370 False False 277 189 318 234 229 237 269 167 267 380 233 163 159 224 205 330 317 382 254 151 275 276 224 312 302 247 280 277 271 219 300 284 232 252 246 256 311 266 246 223 283 311 276 204 397 200 149 215 247 249 247 252 251 180 2182 2798.9300000000 88 2182 58 55 2798.0400000000 2799.4600000000 1.4200000000 617 9280 1.0000000000 2 2 2798.8800000000 100.0000000000 55 100 492.9090909090 False False 502 295 572 527 442 439 487 125 551 535 470 474 215 742 104 561 665 318 841 285 410 697 475 577 645 599 646 479 800 409 242 591 838 407 200 645 592 628 401 342 595 525 666 524 514 460 500 98 384 497 172 814 734 554 300 2183 3323.9400000000 88 2183 41 27 3322.8100000000 3325.3300000000 2.5200000000 754 2928 3.0000000000 1 1 3323.9400000000 100.0000000000 27 100 84.4814814814 False False 71 98 72 77 74 125 77 68 70 107 102 70 67 121 84 61 56 57 84 89 66 95 121 64 118 93 94 2184 956.2100000000 89 2184 55 55 955.7700000000 956.7000000000 0.9300000000 1 6627 1.0000000000 1 1 956.2100000000 100.0000000000 55 100 1595.9818181818 False False 2075 1743 1791 2018 1605 1470 1089 1327 2034 1646 1462 1148 1936 1777 1562 1747 968 1281 1784 596 905 2413 2327 1321 1830 1877 2277 1664 1953 1778 1332 1914 2376 1353 1466 1813 1199 911 2080 1308 1955 2207 1948 1359 1158 1795 1208 1105 613 975 1508 2239 1810 1733 1010 2185 958.7500000000 89 2185 10 10 958.1000000000 959.2500000000 1.1500000000 3 13342 1.0000000000 1 1 958.7500000000 100.0000000000 10 100 251.9000000000 False False 96 335 221 90 248 299 431 205 290 304 2186 961.6200000000 89 2186 59 55 960.8900000000 962.2200000000 1.3300000000 4 14655 1.0000000000 1 1 961.6200000000 100.0000000000 55 100 269.4727272727 False False 234 856 242 283 293 311 213 269 215 328 302 246 294 296 255 257 244 214 325 120 316 252 255 328 238 312 245 220 265 181 300 245 217 248 289 320 248 200 215 252 323 303 319 288 240 236 238 204 136 121 362 355 267 284 202 2187 964.4100000000 89 2187 59 53 964.0300000000 965.3500000000 1.3200000000 6 12247 1.0000000000 1 1 964.4100000000 100.0000000000 53 100 338.5471698113 False False 416 415 138 435 358 213 160 230 390 309 220 431 192 346 341 417 386 437 376 479 444 456 352 451 422 425 347 324 211 494 410 446 351 249 270 152 330 400 436 429 336 370 434 266 308 243 145 80 372 394 357 379 171 2188 969.6100000000 89 2188 55 55 969.2800000000 970.5400000000 1.2600000000 8 7285 1.0000000000 1 8 969.6200000000 1213.7230671290 55 100 5560.4363636363 False False 6916 5344 3261 6821 6364 4119 2942 4614 7208 8628 3126 6018 4807 5391 6163 6668 2741 6024 8127 2180 6389 6665 7061 5900 6460 6506 6557 6025 6649 5354 3425 6661 6825 6357 5926 4640 3631 3425 6977 6377 6466 6908 6929 6127 6380 6304 3941 4218 1839 2369 5859 6913 6382 7016 2901 2189 974.2700000000 89 2189 46 46 974.0000000000 975.0300000000 1.0300000000 9 3924 1.0000000000 2 7 974.2800000000 578.3809443725 46 100 1694.8913043478 False False 1922 1929 619 1825 1993 522 1207 2145 1854 1126 1951 1174 1358 1756 1469 1990 1666 1816 1993 2135 2041 1779 1522 1802 1675 2236 1773 1794 2009 2021 2013 801 2095 2002 1846 1794 2185 1887 1877 1331 1115 995 1595 1932 1833 1562 2190 975.4100000000 89 2190 11 9 975.3400000000 975.8800000000 0.5400000000 9 5633 1.0000000000 1 1 975.4100000000 100.0000000000 9 100 486.1111111111 False False 575 224 346 820 707 249 374 384 696 2191 984.0800000000 89 2191 40 30 983.4000000000 984.7600000000 1.3600000000 9 7270 1.0000000000 1 1 984.0800000000 100.0000000000 30 100 87.3333333333 False False 188 88 58 56 98 77 75 60 103 71 77 124 67 60 103 92 77 73 141 83 70 90 58 94 74 60 64 143 99 97 2192 988.5700000000 89 2192 63 48 987.9800000000 989.7100000000 1.7300000000 11 13859 1.0000000000 1 1 988.5700000000 100.0000000000 48 100 138.3125000000 False False 149 204 54 254 156 68 128 85 86 91 191 78 101 239 150 190 77 292 168 93 193 146 231 227 85 102 77 123 199 228 163 93 218 62 140 128 152 75 115 204 80 111 108 58 80 233 74 80 2193 993.1800000000 89 2193 23 20 992.3300000000 993.7400000000 1.4100000000 14 15154 1.0000000000 1 1 993.1800000000 100.0000000000 20 100 112.8000000000 False False 61 78 109 124 125 70 59 80 144 102 77 211 77 76 218 81 231 66 176 91 2194 999.1000000000 89 2194 50 50 997.5800000000 1000.4600000000 2.8800000000 17 9767 1.0000000000 1 2 999.0000000000 494.4715011549 50 100 2801.4400000000 False False 1802 1935 2879 2604 2478 908 316 4293 3124 4539 310 2301 135 3141 519 3740 7423 466 1323 1120 1866 2948 8592 1620 4349 3784 1737 1596 5439 2321 2483 1907 1620 1535 3773 4853 3004 2227 2798 2597 9597 2390 442 4645 111 922 2868 3083 7731 1878 2195 1004.5500000000 89 2195 29 22 1003.9500000000 1005.2600000000 1.3100000000 20 12859 1.0000000000 1 1 1004.5500000000 100.0000000000 22 100 84.5909090909 False False 97 106 109 77 68 117 55 74 56 94 98 97 54 110 69 140 58 63 67 91 72 89 2196 1014.5200000000 89 2196 52 52 1014.0400000000 1015.6000000000 1.5600000000 24 7656 1.0000000000 1 1 1014.5200000000 100.0000000000 52 100 3390.3076923076 False False 2350 1725 5038 2966 2777 2391 2627 4487 2833 1973 8425 3534 3575 4001 6226 3933 4266 3110 2532 3623 2613 2481 2556 2253 2621 2617 3246 2957 2485 5800 2742 2558 2964 3101 3014 6989 2032 4057 2960 2592 2793 3261 3484 2568 3346 5539 5489 2165 3063 2775 2459 4324 2197 1019.2300000000 89 2197 51 51 1018.2700000000 1020.5100000000 2.2400000000 24 6498 1.0000000000 1 5 1019.2300000000 2615.4719134758 51 100 6159.9607843137 False False 6682 3499 7267 6585 4498 3666 6326 6909 5629 6300 5895 6686 7229 6622 3838 5999 6679 3860 7326 6963 6745 6119 7060 7824 6989 7279 7862 5761 4563 7112 7870 6775 6836 5385 5846 2375 6918 6444 7284 7150 7767 6843 6423 5468 5801 3433 3813 6983 7998 6457 4517 2198 1030.9600000000 89 2198 58 55 1030.5400000000 1031.5500000000 1.0100000000 29 4281 1.0000000000 1 1 1030.9600000000 100.0000000000 55 100 835.2363636363 False False 819 773 246 1168 901 259 208 1250 1146 1094 447 1017 993 690 1108 892 254 1109 978 263 919 971 1065 867 765 1200 1200 1150 1015 976 349 1265 1122 1143 888 411 466 322 983 904 1084 1158 973 1113 852 646 711 1210 332 204 769 824 988 1096 382 2199 1033.8200000000 89 2199 67 55 1032.4100000000 1035.3100000000 2.9000000000 30 6507 1.0000000000 1 1 1033.8200000000 100.0000000000 55 100 1249.3090909090 False False 1758 1300 897 1482 1514 829 238 1389 1876 1816 850 1413 1147 1338 1497 1478 203 1615 1563 142 1270 1756 1579 1424 1573 1516 1723 1578 1721 1382 134 1870 1690 1713 1272 176 114 175 1917 1420 1504 1677 1461 1750 1247 1429 1089 1360 134 84 1063 1435 1727 1864 540 2200 1040.5200000000 89 2200 49 47 1039.6500000000 1041.9800000000 2.3300000000 32 13226 1.0000000000 1 1 1040.5200000000 100.0000000000 47 100 576.1702127659 False False 612 199 905 537 255 154 380 279 476 588 514 249 458 755 247 508 1556 536 843 512 790 509 1141 780 314 604 1381 641 473 677 311 322 988 921 789 1084 564 249 485 510 194 181 319 502 787 708 293 2201 1045.7700000000 89 2201 26 18 1044.6100000000 1046.7500000000 2.1400000000 33 14525 1.0000000000 1 1 1045.7700000000 100.0000000000 18 100 74.7222222222 False False 72 61 62 117 79 66 51 66 79 59 81 93 105 64 68 66 65 91 2202 1059.3200000000 89 2202 47 47 1058.5000000000 1060.8400000000 2.3400000000 38 10837 1.0000000000 1 1 1059.3200000000 100.0000000000 47 100 699.3829787234 False False 494 549 446 350 689 200 598 669 1345 411 492 278 896 3403 273 838 597 382 656 1310 502 819 551 409 475 897 412 681 399 397 381 1020 2145 771 430 576 596 1124 378 693 155 126 324 633 998 1616 487 2203 1065.5200000000 89 2203 34 25 1064.4200000000 1066.7600000000 2.3400000000 40 12178 1.0000000000 1 1 1065.5200000000 100.0000000000 25 100 89.3600000000 False False 176 64 74 101 78 93 76 95 74 76 127 89 81 60 98 90 80 90 99 82 122 93 67 75 74 2204 1076.1400000000 89 2204 40 29 1075.2200000000 1077.6900000000 2.4700000000 46 9591 1.0000000000 1 1 1076.1400000000 100.0000000000 29 100 102.3103448275 False False 209 127 63 100 125 118 97 87 141 78 114 107 106 81 81 90 92 99 177 57 110 95 109 81 93 113 75 73 69 2205 1084.9400000000 89 2205 53 53 1084.2800000000 1086.0800000000 1.8000000000 48 4894 1.0000000000 1 1 1084.9400000000 100.0000000000 53 100 2352.6603773584 False False 3075 3346 3987 1924 1776 3793 2676 910 3145 1037 2222 1412 824 3357 2672 3741 1595 1530 1951 2208 3713 3033 2156 2168 1602 2067 1619 3108 2073 2871 1926 3236 1580 2222 3435 4201 3594 2121 1589 2237 1979 2196 1476 2068 2490 1816 2085 2288 1742 2248 2242 1695 2634 2206 1088.5600000000 89 2206 49 48 1087.6900000000 1089.9900000000 2.3000000000 48 6628 1.0000000000 1 1 1088.5600000000 100.0000000000 48 100 521.0625000000 False False 383 839 797 109 845 576 976 223 846 673 240 350 153 943 839 171 322 458 426 687 385 714 747 613 594 732 148 620 468 890 638 66 513 784 487 631 539 932 639 287 253 105 103 689 456 339 710 73 2207 1093.4000000000 89 2207 10 9 1092.9700000000 1093.9700000000 1.0000000000 52 13171 1.0000000000 1 1 1093.4000000000 100.0000000000 9 100 103.0000000000 False False 114 91 132 147 75 92 120 90 66 2208 1097.6100000000 89 2208 9 9 1097.2600000000 1097.8700000000 0.6100000000 53 14367 1.0000000000 1 1 1097.6100000000 100.0000000000 9 100 143.7777777777 False False 348 61 73 133 394 77 61 59 88 2209 1104.2500000000 89 2209 54 47 1103.7300000000 1105.0900000000 1.3600000000 56 4479 2.2500000000 1 4 1104.2400000000 687.6376173274 47 100 306.4468085106 False False 101 220 134 125 95 117 1254 232 593 483 185 952 1367 124 87 117 68 977 122 77 136 602 103 176 119 106 100 79 205 173 96 210 118 492 111 70 94 107 411 110 655 350 1030 87 541 538 154 2210 1123.9800000000 89 2210 55 54 1123.1500000000 1125.5700000000 2.4200000000 65 11230 1.0000000000 1 2 1123.9500000000 525.5638011707 54 100 1309.7592592592 False False 2188 3117 1338 2241 1298 1276 1500 113 2649 136 252 677 57 1594 66 1959 1100 1551 934 1325 345 2524 1717 1716 254 842 1439 1702 1651 1006 1050 1973 1799 1698 1557 1536 2131 963 1099 1471 1357 1410 1307 1205 2435 164 690 1248 1036 1482 1399 1254 940 956 2211 1128.9600000000 89 2211 12 12 1128.3400000000 1129.5500000000 1.2100000000 69 7627 1.0000000000 1 1 1128.9600000000 100.0000000000 12 100 388.8333333333 False False 515 236 807 826 278 532 119 281 524 165 212 171 0f3d1985-dba7-4525-92f5-cef822a2a08f NA114002 (classified unknown) A114002 101 True False False 1 2212 1131.1200000000 89 2212 50 50 1130.3000000000 1131.9300000000 1.6300000000 70 1857 0.6785714285 3 28 1131.1400000000 50810.3233970091 50 100 18007.4800000000 False False 1514 31895 3671 6489 41999 21758 16597 1332 17218 82244 15881 13312 27678 14601 22110 44344 10810 7539 38844 8889 4515 2560 7637 11180 3950 3650 46250 6441 409 10726 11346 30386 45758 7240 20358 6648 1976 8322 8057 11137 961 35893 18046 21180 29138 49605 15267 12823 5076 35114 2213 1137.8100000000 89 2213 37 33 1137.0900000000 1138.5100000000 1.4200000000 71 6007 1.0000000000 1 1 1137.8100000000 100.0000000000 33 100 126.8181818181 False False 183 107 82 53 69 152 168 237 202 153 168 54 74 55 150 123 77 220 156 102 189 126 76 113 118 183 78 129 181 115 85 132 75 2214 1145.5200000000 89 2214 58 45 1144.8300000000 1146.1200000000 1.2900000000 72 7359 1.0000000000 1 1 1145.5200000000 100.0000000000 45 100 134.2000000000 False False 94 201 65 166 159 85 107 114 88 201 136 74 193 109 77 115 89 197 146 165 203 148 166 170 142 123 175 119 84 81 105 208 107 147 124 233 187 127 151 105 109 105 111 109 119 2215 1151.3900000000 89 2215 63 48 1150.7400000000 1152.3700000000 1.6300000000 74 13829 1.0000000000 1 1 1151.3900000000 100.0000000000 48 100 332.7708333333 False False 478 160 387 268 294 379 291 309 58 125 188 356 445 278 310 369 345 583 547 250 458 310 275 365 327 332 462 466 332 128 410 328 510 392 255 179 400 549 244 260 138 385 245 220 465 310 261 547 2216 1161.2900000000 89 2216 42 31 1160.4800000000 1162.4400000000 1.9600000000 78 14986 1.0000000000 1 1 1161.2900000000 100.0000000000 31 100 91.7096774193 False False 77 95 100 115 71 109 72 97 131 201 94 102 67 80 88 85 77 67 98 94 128 66 86 66 85 99 68 89 111 61 64 2217 1169.0800000000 89 2217 44 35 1168.0100000000 1169.8900000000 1.8800000000 80 11171 1.0000000000 1 1 1169.0800000000 100.0000000000 35 100 185.0285714285 False False 67 161 121 203 103 198 265 113 141 310 406 241 70 144 239 161 91 86 182 152 103 369 336 273 196 143 287 134 214 213 141 56 138 272 147 2218 1170.4300000000 89 2218 12 9 1170.2600000000 1170.9700000000 0.7100000000 81 12374 1.0000000000 1 1 1170.4300000000 100.0000000000 9 100 85.7777777777 False False 52 94 58 105 110 68 107 114 64 2219 1174.3300000000 89 2219 12 11 1173.9600000000 1174.8000000000 0.8400000000 84 8341 1.0000000000 1 1 1174.3300000000 100.0000000000 11 100 111.1818181818 False False 68 102 209 115 104 57 159 106 137 73 93 2220 1179.2400000000 89 2220 60 53 1178.1000000000 1180.3900000000 2.2900000000 86 3791 2.0000000000 1 1 1179.2400000000 100.0000000000 53 100 867.8867924528 False False 1804 2719 959 896 865 335 666 101 1557 105 399 270 812 108 302 453 472 291 1241 133 2087 2108 1327 2637 252 2238 368 1217 916 1254 420 2036 445 962 653 1083 203 432 626 1389 431 1655 256 1506 285 59 584 583 1769 697 374 244 414 2221 1185.6000000000 89 2221 51 50 1184.7800000000 1186.2100000000 1.4300000000 88 6762 1.0000000000 1 1 1185.6000000000 100.0000000000 50 100 373.1400000000 False False 459 594 353 426 401 468 508 70 198 338 452 413 315 394 392 354 86 708 413 398 197 359 481 400 508 368 401 452 581 291 504 271 342 385 255 364 432 401 391 282 426 66 352 316 382 242 395 408 274 391 2222 1191.1200000000 89 2222 72 51 1189.6700000000 1192.3700000000 2.7000000000 89 13299 1.0000000000 1 1 1191.1200000000 100.0000000000 51 100 327.1372549019 False False 189 815 154 233 655 668 111 138 61 301 196 408 309 730 244 246 797 102 284 369 302 294 244 258 193 336 247 573 219 279 142 437 535 513 867 151 111 252 325 134 208 154 176 301 578 651 76 283 225 182 428 2223 1196.7600000000 89 2223 41 41 1196.2600000000 1197.4600000000 1.2000000000 91 3752 2.0000000000 1 1 1196.7600000000 100.0000000000 41 100 826.4146341463 False False 400 292 777 267 279 929 1851 184 432 332 1280 3989 359 423 233 390 1549 298 981 292 294 383 1334 482 778 434 1664 2838 909 275 768 267 1933 256 891 175 235 612 1235 2086 497 2224 1200.5400000000 89 2224 73 53 1199.8800000000 1202.9100000000 3.0300000000 93 10591 1.0000000000 1 1 1200.5400000000 100.0000000000 53 100 307.6792452830 False False 212 232 1194 201 167 811 722 131 181 118 239 121 202 126 136 1456 65 90 1049 156 245 214 178 168 138 241 184 215 179 317 148 209 105 236 614 594 882 76 136 191 175 175 197 93 75 115 835 1007 156 170 113 112 205 2225 1206.7900000000 89 2225 11 10 1206.4600000000 1207.5400000000 1.0800000000 95 6889 0.6666666666 1 3 1206.7900000000 127.2581110063 10 100 200.5000000000 False False 329 142 177 290 186 145 138 215 163 220 2226 1216.4300000000 89 2226 41 33 1215.6300000000 1217.3700000000 1.7400000000 99 7771 1.0000000000 1 1 1216.4300000000 100.0000000000 33 100 74.5151515151 False False 61 59 72 64 89 90 76 81 73 84 139 57 55 92 61 65 67 108 57 78 93 67 81 74 66 52 84 65 52 58 83 93 63 2227 1222.6600000000 89 2227 60 43 1220.8800000000 1224.0000000000 3.1200000000 103 9074 1.0000000000 1 1 1222.6600000000 100.0000000000 43 100 180.2325581395 False False 66 442 65 275 175 95 103 148 277 99 157 80 130 400 71 321 206 74 379 69 266 120 78 78 185 150 104 206 209 434 259 104 90 360 60 110 241 110 178 316 72 250 138 2228 1228.7900000000 89 2228 56 52 1227.7600000000 1229.7500000000 1.9900000000 105 1733 1.0000000000 1 1 1228.7900000000 100.0000000000 52 100 436.6730769230 False False 354 606 161 481 427 374 158 315 507 369 236 668 345 311 422 488 948 117 459 313 372 359 424 1019 413 573 362 333 323 489 442 370 412 397 314 679 452 449 326 294 398 960 492 569 701 199 138 313 469 326 967 314 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 2229 1236.1000000000 89 2229 54 54 1235.5200000000 1236.5900000000 1.0700000000 108 1612 1.0000000000 10 26 1236.1000000000 1292.1013522171 54 100 6642.4629629629 False False 7382 6448 7384 5882 6669 5714 5610 7125 7809 6119 6152 5275 7317 6026 7019 6552 6252 8355 5486 6330 7569 6982 6243 7537 7128 7902 7358 7240 5878 5649 7224 7504 6529 6167 6757 7181 6289 7163 5986 7332 7381 7308 6106 6222 7277 6092 5736 5556 5693 6384 7064 7140 6691 5519 2230 1241.7100000000 89 2230 70 55 1240.8600000000 1242.9200000000 2.0600000000 110 13964 1.0000000000 1 1 1241.7100000000 100.0000000000 55 100 510.1272727272 False False 357 382 1595 295 262 1167 1254 136 348 185 456 187 67 431 117 394 2234 224 319 1590 254 488 376 227 373 275 296 326 442 293 534 292 365 244 288 756 1058 1327 426 260 345 273 357 264 275 262 296 84 1542 1648 296 302 353 295 565 2231 1247.5900000000 89 2231 24 14 1246.9000000000 1248.4900000000 1.5900000000 113 6091 0.3333333333 3 6 1247.3800000000 177.9418317487 14 100 192.5000000000 False False 259 175 217 93 442 299 72 109 100 126 230 255 261 57 2232 1253.0600000000 89 2232 48 48 1252.4900000000 1253.6400000000 1.1500000000 114 4352 0.9122807017 20 57 1253.0500000000 2600.2923829470 48 100 6109.1875000000 False False 5562 3785 8175 6346 5587 5893 9126 4544 2506 7726 7532 5421 5796 4074 6531 104 6826 9869 7454 9258 2831 9469 5745 6996 8168 7294 6635 10296 6051 4002 7845 5194 1967 7870 6736 9119 7105 7329 2520 9827 2046 4833 4955 4467 7588 6667 3278 4293 2233 1259.7500000000 89 2233 55 55 1259.2200000000 1260.1500000000 0.9300000000 118 7113 1.5000000000 1 2 1259.7200000000 722.2136851703 55 100 3386.7272727272 False False 3056 3040 5131 3150 2986 3616 3779 2408 3369 2770 4159 3041 2431 3394 2776 3211 3806 2979 3350 3583 2877 3316 3371 2770 6329 3348 2977 4289 3589 3022 3498 3095 3737 3062 2887 3916 4935 3813 4404 2964 3080 3439 3947 2797 3265 2525 2949 2222 3633 3918 3002 3333 3121 3269 3536 2234 1262.5900000000 89 2234 13 13 1262.2900000000 1262.8100000000 0.5200000000 118 8516 1.0000000000 1 1 1262.5900000000 100.0000000000 13 100 370.5384615384 False False 97 570 95 1158 446 121 59 281 355 171 620 139 705 2235 1265.7300000000 89 2235 22 18 1265.3100000000 1266.5700000000 1.2600000000 119 9795 1.0000000000 1 1 1265.7300000000 100.0000000000 18 100 98.0555555555 False False 122 81 83 132 156 153 85 93 70 81 67 65 80 116 146 84 59 92 2236 1273.2600000000 89 2236 55 55 1272.9300000000 1273.8300000000 0.9000000000 121 5365 0.6363636363 3 11 1273.2200000000 673.0051682291 55 100 2145.7090909090 False False 2198 1922 2215 2261 2219 2430 1945 1608 2405 1972 2026 1988 1440 2375 1128 2153 2096 2213 2827 1682 1265 2299 2627 1945 2634 2590 2349 2234 2566 2006 2082 2510 2269 1884 1997 2542 2022 2585 2767 2248 2413 2451 2613 2270 1878 2004 1995 1794 1652 1902 1355 2388 2407 2456 1912 2237 1278.7100000000 89 2237 133 49 1277.5000000000 1279.7100000000 2.2100000000 125 13456 1.0000000000 1 1 1278.7100000000 100.0000000000 49 100 268.9183673469 False False 229 347 183 242 300 288 265 332 62 145 332 302 256 322 289 350 285 215 258 301 187 312 300 295 252 272 307 295 280 263 291 282 301 285 230 273 314 255 261 290 323 202 202 327 129 321 344 217 264 2238 1283.0700000000 89 2238 10 8 1282.3600000000 1283.5800000000 1.2200000000 126 14616 1.0000000000 1 1 1283.0700000000 100.0000000000 8 100 69.1250000000 False False 75 66 65 64 68 79 70 66 2239 1289.9700000000 89 2239 53 49 1289.4300000000 1290.6200000000 1.1900000000 128 3948 16.0000000000 1 1 1289.9700000000 100.0000000000 49 100 238.1836734693 False False 226 467 226 320 239 201 205 67 257 189 167 196 294 233 257 201 223 276 359 289 297 171 339 275 251 227 233 263 329 308 175 219 154 140 229 274 291 267 235 182 391 144 199 149 164 260 246 201 166 2240 1296.0200000000 89 2240 52 48 1295.2400000000 1296.7600000000 1.5200000000 130 2014 2.0000000000 1 1 1296.0200000000 100.0000000000 48 100 644.6875000000 False False 369 575 2529 271 295 682 1468 363 321 433 393 283 2838 415 397 2900 474 594 383 1074 382 424 323 335 288 1087 355 400 321 261 553 1099 377 402 338 335 254 468 419 409 302 1632 1542 293 276 309 291 413 2241 1300.5400000000 89 2241 54 51 1299.9600000000 1301.3200000000 1.3600000000 132 8935 1.0000000000 1 1 1300.5400000000 100.0000000000 51 100 353.5294117647 False False 288 492 308 368 369 358 362 328 93 233 440 64 378 346 421 437 484 420 151 380 418 355 274 442 454 438 410 341 464 439 365 284 361 371 316 443 287 399 342 345 286 352 368 63 384 396 420 347 451 341 354 2242 1306.5300000000 89 2242 52 50 1306.0700000000 1307.0900000000 1.0200000000 134 10170 1.0000000000 1 1 1306.5300000000 100.0000000000 50 100 264.8000000000 False False 218 368 252 280 334 296 308 235 91 96 213 335 272 367 284 267 330 65 267 293 302 118 195 331 266 315 338 373 236 297 248 302 328 223 200 156 307 329 329 266 135 273 81 218 337 368 370 354 206 268 2243 1309.4000000000 89 2243 44 43 1309.0400000000 1309.8200000000 0.7800000000 136 5843 1.0000000000 1 1 1309.4000000000 100.0000000000 43 100 264.7674418604 False False 198 341 276 129 86 182 128 174 363 767 73 267 273 544 129 351 125 265 846 281 291 128 100 266 136 91 101 119 137 510 308 227 199 81 746 176 421 142 281 135 195 557 240 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 2244 1319.2600000000 89 2244 48 48 1319.0100000000 1319.6200000000 0.6100000000 140 3075 0.9473684210 12 57 1319.2300000000 2670.8266890299 48 100 5146.5416666666 False False 1223 2661 1349 5716 4024 4490 6911 4564 5121 5176 4848 5102 6423 4227 6458 6606 1683 5633 5731 6581 7376 5496 5151 7697 5283 4618 4849 8190 5079 2987 5380 1187 7608 2896 6705 6072 6451 4560 7346 5520 5788 6476 4792 2431 4046 6352 6954 5217 2245 1323.2400000000 89 2245 49 48 1322.6700000000 1323.6800000000 1.0100000000 142 11424 0.5000000000 1 4 1323.5500000000 1385.6423098827 48 100 874.7500000000 False False 1099 2002 1041 782 931 848 941 1161 170 720 1006 961 696 885 902 889 1303 1247 1024 82 820 958 909 1200 323 792 904 1258 715 980 661 1189 750 654 758 859 788 818 845 1110 644 850 756 608 791 796 816 746 2246 1329.2300000000 89 2246 63 48 1328.4900000000 1330.1200000000 1.6300000000 145 14907 1.0000000000 1 1 1329.2300000000 100.0000000000 48 100 92.7708333333 False False 60 63 117 122 97 91 98 115 65 81 108 122 79 101 93 139 69 69 63 87 88 94 89 112 86 106 91 99 69 110 76 88 140 76 88 119 66 111 74 93 105 122 72 58 130 98 84 70 2247 1336.6600000000 89 2247 32 24 1335.8500000000 1337.3300000000 1.4800000000 147 11094 1.0000000000 1 1 1336.6600000000 100.0000000000 24 100 81.7500000000 False False 66 69 66 68 59 59 91 64 78 85 65 90 69 278 104 70 81 62 62 73 90 86 66 61 2248 1340.4700000000 89 2248 51 41 1340.0400000000 1341.2000000000 1.1600000000 149 12289 1.0000000000 1 1 1340.4700000000 100.0000000000 41 100 100.8780487804 False False 91 173 158 127 55 98 69 72 70 138 108 92 124 134 115 120 115 89 93 71 65 110 124 116 88 61 75 56 112 120 100 121 103 142 69 113 84 132 71 95 67 2249 1347.1800000000 89 2249 44 43 1346.7100000000 1347.4700000000 0.7600000000 153 9598 1.0000000000 1 1 1347.1800000000 100.0000000000 43 100 194.7209302325 False False 229 306 247 246 76 67 124 79 287 194 138 308 323 72 250 170 203 217 270 297 159 209 84 273 198 266 177 73 147 113 326 185 293 88 250 185 165 90 137 165 299 166 222 2250 1350.3000000000 89 2250 53 53 1350.0000000000 1350.8300000000 0.8300000000 154 4228 4.0000000000 1 1 1350.3000000000 100.0000000000 53 100 2237.9811320754 False False 1086 2243 3635 1368 1622 3631 4583 63 1798 113 1661 838 80 4022 2082 9385 1208 1114 9018 112 1384 1997 2128 3982 1012 1784 1374 2614 1678 3446 1292 1781 1069 1668 3599 1810 2835 1727 1306 1860 1711 3275 704 1547 101 910 6339 6282 1304 1927 1864 872 1769 2251 1361.2800000000 89 2251 30 23 1360.4600000000 1361.8400000000 1.3800000000 158 6651 1.0000000000 1 1 1361.2800000000 100.0000000000 23 100 78.1304347826 False False 73 51 109 121 71 97 77 72 73 91 98 59 67 71 69 69 98 69 60 101 71 67 63 2252 1365.1000000000 89 2252 55 48 1364.6600000000 1365.5500000000 0.8900000000 159 13180 1.0000000000 1 1 1365.1000000000 100.0000000000 48 100 194.1458333333 False False 161 276 134 205 198 188 209 157 106 225 262 149 253 204 220 283 202 194 228 91 194 243 219 156 188 220 239 189 217 182 195 135 208 89 226 207 213 164 186 223 158 234 256 92 191 236 111 203 2253 1370.7600000000 89 2253 54 53 1370.2700000000 1371.1300000000 0.8600000000 162 5179 0.6000000000 1 10 1370.7600000000 636.9777689674 53 100 989.3018867924 False False 814 1418 769 1086 1158 1196 910 153 919 209 549 1226 128 1379 1127 1102 1135 1411 1145 223 1063 1153 1011 580 1333 1259 1274 1238 1020 1094 1188 1156 986 977 1187 732 1216 790 1101 1237 1422 838 859 1002 201 1057 1094 1206 417 1167 1447 1030 1041 2254 1376.1000000000 89 2254 51 44 1375.4400000000 1376.5600000000 1.1200000000 164 10502 1.0000000000 1 1 1376.1000000000 100.0000000000 44 100 186.5681818181 False False 111 275 139 155 215 131 261 65 175 247 150 336 199 140 395 63 165 98 200 169 250 189 115 200 238 164 119 158 198 228 162 164 76 219 172 198 152 178 110 340 315 194 226 155 2255 1382.8200000000 89 2255 50 48 1382.4400000000 1383.2200000000 0.7800000000 167 11691 1.0000000000 1 1 1382.8200000000 100.0000000000 48 100 289.0000000000 False False 235 401 256 275 298 268 294 242 191 332 341 273 364 344 315 363 279 254 262 176 329 370 309 311 299 300 297 333 245 283 278 233 295 159 344 324 341 284 240 295 276 321 371 110 315 372 194 281 2256 1390.2200000000 89 2256 48 48 1389.9500000000 1390.4200000000 0.4700000000 171 4968 5.0000000000 1 1 1390.2200000000 100.0000000000 48 100 1281.8333333333 False False 865 1840 1167 1039 1278 1080 1036 937 1356 2041 1178 1150 983 1545 2121 1242 1333 1211 1037 1916 1895 1898 1624 900 1117 1131 1598 1082 1284 1037 974 783 1428 1392 1339 957 1190 955 1870 1460 1304 981 1109 816 1218 1342 1516 973 2257 1397.6600000000 89 2257 58 48 1397.0000000000 1398.1500000000 1.1500000000 176 9041 1.0000000000 1 1 1397.6600000000 100.0000000000 48 100 198.8125000000 False False 83 409 152 151 133 135 138 139 127 263 183 971 158 197 265 164 178 436 95 156 279 168 202 211 103 142 201 512 127 99 102 137 260 141 132 126 115 156 292 231 167 178 119 185 116 129 217 163 2258 1405.6900000000 89 2258 48 48 1405.2400000000 1406.2100000000 0.9700000000 180 4943 18.0000000000 1 1 1405.6900000000 100.0000000000 48 100 407.8750000000 False False 232 525 283 324 411 405 535 559 238 269 570 482 485 242 143 664 464 714 712 483 272 879 326 418 481 512 309 783 403 451 252 287 181 211 334 493 338 457 210 718 175 382 490 164 415 307 220 370 2259 1409.1500000000 89 2259 31 26 1408.6900000000 1409.6100000000 0.9200000000 181 7330 1.0000000000 1 1 1409.1500000000 100.0000000000 26 100 278.5384615384 False False 293 124 265 222 386 368 154 409 432 253 531 297 244 194 299 175 168 233 230 253 448 465 292 265 67 175 2260 1410.9400000000 89 2260 49 48 1410.5800000000 1411.2100000000 0.6300000000 182 13778 1.0000000000 1 1 1410.9400000000 100.0000000000 48 100 591.4583333333 False False 317 656 635 338 481 527 525 451 601 958 578 635 445 663 931 758 591 720 482 1425 975 1173 729 458 377 730 1130 367 502 338 455 238 367 741 465 514 584 427 566 770 601 398 549 177 614 619 311 498 2261 1418.5000000000 89 2261 55 55 1418.3200000000 1418.9600000000 0.6400000000 187 1828 1.6666666666 1 3 1418.4400000000 457.8632221958 55 100 961.3272727272 False False 1006 1249 1131 915 1036 1136 1321 953 1010 775 925 357 905 1005 1102 1029 1245 752 303 1381 1158 1081 1105 1064 1165 379 1038 768 1028 907 1140 867 1115 773 1135 967 1173 1271 902 706 940 920 1184 312 1002 947 530 1056 1221 1236 1090 952 917 319 969 2262 1421.3000000000 89 2262 24 24 1421.0900000000 1421.8000000000 0.7100000000 188 11103 1.0000000000 1 1 1421.3000000000 100.0000000000 24 100 223.1250000000 False False 94 84 150 658 59 96 147 686 734 71 157 65 165 95 134 114 76 167 113 409 74 100 159 748 2263 1428.3900000000 89 2263 55 55 1428.0700000000 1428.7500000000 0.6800000000 192 5734 0.8888888888 6 9 1428.4000000000 205.1494977536 55 100 958.0181818181 False False 1021 1064 896 998 992 1148 1144 890 1046 701 976 657 861 867 972 1024 1092 905 622 1105 1102 1061 888 1080 1188 691 950 825 1007 918 993 847 1013 826 1083 969 1166 1299 971 782 980 939 1127 622 969 919 648 1015 1099 1114 1023 860 1110 603 1023 2264 1442.3200000000 89 2264 76 55 1441.5900000000 1443.2300000000 1.6400000000 196 8429 1.0000000000 1 1 1442.3200000000 100.0000000000 55 100 146.4909090909 False False 162 164 135 122 160 137 157 147 155 135 124 124 150 152 185 145 192 131 96 195 166 151 163 178 150 102 177 133 174 124 170 147 167 126 184 182 205 136 166 102 125 148 138 78 162 112 111 137 181 182 145 164 115 65 123 2265 1452.9000000000 89 2265 56 54 1451.8700000000 1453.3500000000 1.4800000000 201 9743 1.0000000000 1 1 1452.9000000000 100.0000000000 54 100 301.9259259259 False False 135 959 332 329 266 235 192 102 203 127 88 641 125 156 117 292 100 561 674 202 110 273 467 134 115 629 237 510 319 126 498 500 311 168 81 137 248 405 458 293 350 163 929 411 106 450 116 276 122 153 174 221 583 395 2266 1455.4200000000 89 2266 59 54 1455.0100000000 1456.2200000000 1.2100000000 202 6740 1.0000000000 1 1 1455.4200000000 100.0000000000 54 100 974.1296296296 False False 1568 273 1033 235 463 669 547 1498 572 1166 1667 138 1484 1480 2106 465 1742 317 97 1584 2221 260 299 579 1991 150 1503 389 1466 1469 1265 180 240 688 1783 1646 1877 1495 405 154 547 498 1768 478 1698 214 1937 1552 1789 1616 488 332 104 418 2267 1463.0200000000 89 2267 52 51 1462.4500000000 1463.3600000000 0.9100000000 206 1029 13.0000000000 1 1 1463.0200000000 100.0000000000 51 100 3790.9411764705 False False 2257 6200 4127 3972 5044 4356 4400 88 5164 70 2964 5343 5174 3189 4329 3708 3756 8011 73 3666 4762 4699 6640 4266 6975 4093 3774 3219 4845 4536 3518 3446 2758 3017 1939 3422 3079 3423 4125 3645 3729 6043 98 2299 4165 4246 2628 4582 3325 3254 2897 2268 1469.8700000000 89 2268 47 47 1469.4900000000 1470.1900000000 0.7000000000 210 14088 1.0000000000 1 2 1469.8600000000 212.7763290487 47 100 427.7872340425 False False 451 906 496 367 408 424 632 650 68 287 469 484 364 305 357 434 596 632 491 327 461 310 609 414 437 367 744 290 469 353 557 368 386 315 421 302 453 331 562 274 419 359 220 452 360 380 345 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 2269 1475.7400000000 89 2269 50 49 1475.3500000000 1476.5400000000 1.1900000000 211 619 0.8965517241 51 87 1475.7400000000 540.6286555364 49 100 2393.8163265306 False False 768 1655 1223 1825 1984 2061 1086 1188 2271 7305 1646 78 1380 1509 3070 7934 2023 994 1458 1073 1504 7976 1489 3770 2251 1358 1282 3037 1353 1866 619 1988 493 6815 2946 2126 1295 1844 909 6966 1538 4457 1542 1860 944 1614 2661 6568 1695 2270 1481.2200000000 89 2270 49 49 1480.8900000000 1481.4500000000 0.5600000000 213 11766 1.0000000000 1 1 1481.2200000000 100.0000000000 49 100 662.8775510204 False False 342 848 437 1025 644 645 631 485 234 815 605 672 811 896 843 1225 71 399 839 741 245 932 710 866 676 479 619 868 657 740 408 618 325 994 578 883 541 717 549 900 805 583 874 699 396 515 720 783 593 2271 1485.6900000000 89 2271 47 39 1485.0400000000 1486.1100000000 1.0700000000 215 7857 1.0000000000 1 1 1485.6900000000 100.0000000000 39 100 98.1282051282 False False 86 77 65 90 107 83 95 69 132 120 125 108 121 125 83 105 59 94 120 109 118 82 101 98 111 65 95 101 83 81 108 89 100 98 119 91 107 106 101 2272 1488.9100000000 89 2272 49 48 1488.5200000000 1489.2900000000 0.7700000000 217 8975 1.0000000000 1 1 1488.9100000000 100.0000000000 48 100 268.7291666666 False False 454 1008 584 254 189 186 277 196 246 248 171 184 238 218 220 222 724 229 202 208 242 187 193 295 165 209 210 314 256 232 210 447 250 147 242 188 229 150 290 278 182 208 237 460 197 197 190 236 2273 1500.0600000000 89 2273 62 53 1499.5200000000 1500.7900000000 1.2700000000 221 3549 1.0000000000 1 1 1500.0600000000 100.0000000000 53 100 205.7924528301 False False 228 257 304 209 221 165 148 71 227 78 118 220 108 251 116 194 189 194 143 453 158 184 172 167 224 262 310 220 243 199 190 186 277 125 249 241 312 146 181 250 158 229 228 213 151 80 418 355 167 170 226 182 140 2274 1504.5100000000 89 2274 11 8 1503.9000000000 1505.1900000000 1.2900000000 223 7480 1.0000000000 1 1 1504.5100000000 100.0000000000 8 100 68.7500000000 False False 73 78 54 66 73 77 59 70 2275 1508.3300000000 89 2275 19 16 1507.6100000000 1508.5300000000 0.9200000000 226 3613 4.0000000000 1 1 1508.3300000000 100.0000000000 16 100 152.3750000000 False False 110 92 111 100 166 243 64 81 103 561 77 75 113 252 168 122 2276 1515.2700000000 89 2276 51 48 1514.9400000000 1515.7200000000 0.7800000000 229 15066 1.0000000000 1 1 1515.2700000000 100.0000000000 48 100 404.8125000000 False False 301 301 234 499 565 313 277 252 365 642 312 307 260 701 594 323 222 264 485 224 576 363 589 491 489 282 500 198 580 365 413 238 313 428 699 384 487 303 721 532 501 369 349 158 360 452 553 297 2277 1521.9800000000 89 2277 50 49 1521.4400000000 1522.5300000000 1.0900000000 232 11356 1.0000000000 1 1 1521.9800000000 100.0000000000 49 100 964.3061224489 False False 829 3207 596 1276 830 976 1188 1241 164 351 1077 919 1178 689 614 1625 54 1041 1617 1079 433 1039 820 1524 865 1021 902 1997 725 649 1013 1029 578 677 844 1411 1051 1174 535 1495 101 395 1311 869 1188 955 851 686 562 2278 1526.8300000000 89 2278 55 53 1525.7500000000 1527.8900000000 2.1400000000 234 12416 1.0000000000 1 1 1526.8300000000 100.0000000000 53 100 1153.9056603773 False False 710 577 613 1504 1440 1143 935 68 1318 77 1677 2068 60 1094 1269 757 1897 2520 1063 143 660 833 1198 1056 2061 1392 1722 917 1243 898 1615 881 1718 660 1214 513 1286 1748 1852 1026 1555 872 2241 1491 116 1199 829 897 727 1132 1435 2192 1045 2279 1530.8900000000 89 2279 43 43 1530.5800000000 1531.3100000000 0.7300000000 235 6476 1.0000000000 2 3 1530.8900000000 162.4369229039 43 100 995.0465116279 False False 963 4023 839 1020 456 778 1455 1247 1057 915 1485 258 1876 1303 2098 1071 86 119 1044 297 1413 565 1000 489 2444 351 815 730 1485 359 195 370 1402 662 1149 1509 125 1287 996 1301 807 440 503 2280 1537.0100000000 89 2280 75 48 1535.3300000000 1537.7600000000 2.4300000000 240 9648 1.0000000000 1 1 1537.0100000000 100.0000000000 48 100 195.0416666666 False False 311 721 198 211 196 144 155 172 106 188 179 166 162 213 214 191 290 240 215 185 103 174 164 253 143 162 236 247 120 205 131 283 140 144 191 161 141 135 186 210 135 146 168 329 170 165 106 157 eb7383e2-8025-4347-a7fa-758a2bed3e16 Threonic acid Acid (Hydroxy) M000078 101 L- C4H8O5 InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1 7306-96-9 ChEBI:15908 C01620 threonate 37ec4174-f358-4860-9d99-98104be33a70 Threonic acid (4TMS) A156001 101 C16H40O5Si4 38191-88-7 True False False 1 2281 1543.1900000000 89 2281 48 48 1542.9400000000 1543.4800000000 0.5400000000 244 4987 0.9743589743 15 39 1543.1900000000 420.6725775710 48 100 1291.8333333333 False False 1277 2099 1342 1122 1246 1166 1104 1544 1213 1639 1091 1248 925 1328 1641 1204 2037 1292 1044 1120 2139 1251 1195 1570 894 948 1719 1210 985 983 818 926 1688 1148 1104 1006 1089 1006 2799 1386 1258 968 1067 1377 1088 1045 1569 1090 2282 1548.9800000000 89 2282 48 31 1548.0800000000 1549.6800000000 1.6000000000 246 13353 1.0000000000 1 1 1548.9800000000 100.0000000000 31 100 96.3548387096 False False 93 145 112 100 63 71 85 105 202 106 72 96 121 105 87 97 72 61 119 106 83 82 87 102 63 75 93 108 75 82 119 2283 1552.9100000000 89 2283 53 40 1552.2400000000 1553.8100000000 1.5700000000 248 14665 1.0000000000 1 1 1552.9100000000 100.0000000000 40 100 110.4000000000 False False 130 267 167 82 102 78 132 85 95 71 119 109 125 74 147 219 96 115 161 59 147 118 94 134 140 77 123 69 80 86 56 53 104 77 86 164 120 113 88 54 2284 1558.0000000000 89 2284 36 25 1557.0600000000 1559.0700000000 2.0100000000 250 10692 1.0000000000 1 1 1558.0000000000 100.0000000000 25 100 78.1600000000 False False 105 58 66 72 72 73 80 107 72 108 81 81 61 76 81 78 85 61 80 63 92 55 56 117 74 2285 1563.0700000000 89 2285 53 38 1562.3600000000 1564.4900000000 2.1300000000 253 12038 1.0000000000 1 1 1563.0700000000 100.0000000000 38 100 133.3947368421 False False 81 78 92 115 91 111 94 196 93 125 78 223 282 81 75 88 73 297 111 76 56 78 218 71 142 104 79 250 186 118 91 294 116 202 122 133 254 95 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 2286 1570.4400000000 89 2286 48 48 1570.2000000000 1570.7700000000 0.5700000000 256 57 0.8070175438 12 57 1570.4800000000 2186.0801423481 48 100 5363.5000000000 False False 2520 5071 3605 4404 3249 4704 5658 6758 3876 4474 4790 5253 7596 4558 4655 10815 3621 11772 9028 5977 5097 9167 4684 4131 6406 6839 4379 11478 5456 4578 4463 3623 4540 4379 4680 6020 4802 5106 4747 6903 3710 4593 5440 2361 4320 5208 3758 4196 2287 1577.5300000000 89 2287 52 41 1576.7400000000 1578.7100000000 1.9700000000 258 9270 1.0000000000 1 1 1577.5300000000 100.0000000000 41 100 172.0243902439 False False 71 235 337 95 156 276 132 169 215 199 312 145 183 360 168 152 119 150 156 120 153 134 201 115 68 114 140 397 134 116 114 141 150 87 160 374 304 67 146 124 64 2288 1583.3400000000 89 2288 41 32 1582.0000000000 1583.9200000000 1.9200000000 262 2562 1.4444444444 4 9 1583.5000000000 318.9648116268 32 100 390.8750000000 False False 406 825 93 369 628 577 142 122 230 483 660 922 590 467 112 620 670 81 159 498 162 577 70 74 138 174 319 254 786 394 638 268 2289 1590.8800000000 89 2289 62 32 1589.8500000000 1592.1300000000 2.2800000000 267 6187 1.0000000000 1 1 1590.8800000000 100.0000000000 32 100 91.1875000000 False False 117 85 55 76 107 84 84 170 182 110 60 98 69 75 59 89 87 56 100 152 94 103 57 77 62 98 102 54 85 95 103 73 2290 1599.4700000000 89 2290 57 52 1598.8400000000 1600.0000000000 1.1600000000 272 3908 8.0000000000 1 1 1599.4700000000 100.0000000000 52 100 290.7115384615 False False 219 360 451 304 306 300 202 137 292 105 361 290 106 295 269 204 285 428 250 99 279 304 234 311 366 294 362 389 269 267 328 327 450 263 290 246 245 352 404 342 411 242 479 342 225 325 227 198 280 294 328 181 2291 1603.4100000000 89 2291 17 14 1603.0500000000 1604.0800000000 1.0300000000 273 15204 1.0000000000 1 1 1603.4100000000 100.0000000000 14 100 104.7142857142 False False 152 144 125 108 54 58 132 77 64 74 74 162 108 134 2292 1607.1900000000 89 2292 16 11 1606.5800000000 1607.7700000000 1.1900000000 273 11529 1.0000000000 1 1 1607.1900000000 100.0000000000 11 100 242.1818181818 False False 1772 89 102 92 73 91 106 60 78 147 54 2293 1612.4800000000 89 2293 48 46 1611.9600000000 1612.9100000000 0.9500000000 276 346 30.0000000000 1 1 1612.4800000000 100.0000000000 46 100 532.3913043478 False False 136 596 423 238 625 689 410 391 421 648 530 1176 385 447 1363 194 195 260 625 825 299 654 560 317 537 661 308 256 162 633 187 1766 637 326 498 448 443 268 338 539 1112 895 451 865 321 432 2294 1615.8800000000 89 2294 7 7 1615.6100000000 1616.0900000000 0.4800000000 277 8479 1.0000000000 1 1 1615.8800000000 100.0000000000 7 100 245.8571428571 False False 634 116 183 59 403 72 254 2295 1624.8800000000 89 2295 30 20 1623.9300000000 1625.7800000000 1.8500000000 280 9907 1.0000000000 1 1 1624.8800000000 100.0000000000 20 100 87.2000000000 False False 79 94 88 64 93 65 79 92 74 77 123 79 81 83 111 83 167 60 55 97 2296 1631.6800000000 89 2296 57 50 1631.1900000000 1632.5800000000 1.3900000000 284 3063 7.0000000000 1 1 1631.6800000000 100.0000000000 50 100 731.6800000000 False False 422 971 676 795 257 859 1415 203 888 1205 1083 461 866 515 535 942 101 1108 1063 281 296 898 105 699 507 761 179 1059 860 419 446 1030 813 251 709 459 967 371 373 117 1180 1048 1885 1821 990 1019 998 270 180 1228 2297 1632.9800000000 89 2297 8 8 1632.8900000000 1633.3100000000 0.4200000000 284 6942 1.0000000000 1 1 1632.9800000000 100.0000000000 8 100 185.5000000000 False False 251 227 120 97 186 262 128 213 2298 1639.7000000000 89 2298 50 49 1639.0700000000 1640.1100000000 1.0400000000 287 5585 4.0000000000 1 1 1639.7000000000 100.0000000000 49 100 397.1428571428 False False 394 649 370 359 336 358 352 397 384 631 383 386 374 424 600 308 596 281 280 174 726 319 521 370 359 285 520 301 314 348 338 390 645 331 412 311 456 257 749 359 55 387 339 345 198 366 482 516 425 2299 1645.3400000000 89 2299 71 48 1644.6100000000 1647.3800000000 2.7700000000 289 10852 1.0000000000 1 2 1645.2900000000 114.3357537057 48 100 335.7500000000 False False 438 534 316 254 342 286 519 271 154 174 333 302 337 193 241 457 491 464 459 670 311 291 176 385 231 482 233 346 197 389 406 356 226 272 209 445 165 476 245 444 306 401 306 438 618 177 192 158 e5431ed6-777d-48c4-ae76-2b114fabe2d6 Ribose Sugar (Pentose, aldose) M000582 101 D- C5H10O5 InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1 ChEBI:47014 C08353 ribose 2fea82f2-b180-4b7e-be29-af06a31c90c7 Ribose (1MEOX) (4TMS) MP A168002 101 C18H45NO5Si4 True False False 1 2300 1661.2700000000 89 2300 67 53 1660.7400000000 1662.6300000000 1.8900000000 295 6823 0.3333333333 3 6 1661.3400000000 143.2790681106 53 100 212.4905660377 False False 281 631 156 216 178 139 209 115 181 183 160 182 75 189 182 197 170 136 189 171 423 386 233 263 167 229 174 331 194 197 170 471 166 321 183 325 148 201 194 189 212 132 162 253 166 154 163 159 304 146 183 128 195 2301 1665.2400000000 89 2301 44 42 1664.7400000000 1665.7700000000 1.0300000000 296 7972 1.0000000000 1 1 1665.2400000000 100.0000000000 42 100 500.1666666666 False False 57 1084 453 352 612 314 359 265 372 572 372 748 402 652 790 219 337 706 270 916 908 329 364 740 108 181 841 1047 725 340 444 561 370 386 280 441 765 518 354 746 557 150 2302 1671.3400000000 89 2302 99 45 1669.7100000000 1673.0800000000 3.3700000000 298 9424 1.0000000000 1 1 1671.3400000000 100.0000000000 45 100 117.0888888888 False False 86 180 127 129 87 110 116 183 80 107 94 149 102 134 105 118 143 127 142 91 140 103 112 115 112 174 87 85 123 74 141 106 98 121 98 70 82 241 131 139 106 96 89 89 127 2303 1681.4400000000 89 2303 51 48 1680.9500000000 1682.0000000000 1.0500000000 304 1756 14.0000000000 1 1 1681.4400000000 100.0000000000 48 100 428.2500000000 False False 354 893 311 373 381 327 412 350 212 595 357 353 417 438 585 592 447 504 460 302 625 487 426 407 407 381 415 451 462 398 401 300 606 332 407 381 383 327 567 516 457 477 422 320 295 392 533 318 2304 1686.8500000000 89 2304 29 27 1686.1000000000 1687.6000000000 1.5000000000 307 6462 1.0000000000 1 1 1686.8500000000 100.0000000000 27 100 86.7777777777 False False 62 83 92 95 81 79 114 87 99 91 71 116 98 71 86 92 87 67 118 78 99 86 61 109 67 76 78 2305 1690.9300000000 89 2305 57 48 1690.4200000000 1692.0600000000 1.6400000000 309 8854 1.0000000000 1 2 1690.9400000000 464.2235488338 48 100 805.5625000000 False False 497 364 623 1710 624 1061 941 948 142 270 941 1579 1585 939 457 1118 501 1176 962 90 413 572 1060 1145 663 557 1215 890 1087 443 1938 434 547 933 1039 652 1166 672 538 949 285 1229 948 131 727 953 503 450 2306 1698.7900000000 89 2306 62 54 1698.2100000000 1699.4900000000 1.2800000000 315 14512 1.0000000000 1 1 1698.7900000000 100.0000000000 54 100 181.3518518518 False False 247 426 193 117 216 184 161 242 167 240 196 160 165 157 59 179 137 166 201 109 279 266 138 123 221 207 195 136 118 186 181 174 148 109 232 223 229 176 199 192 140 198 181 134 107 264 153 113 109 155 217 211 228 129 2307 1702.1400000000 89 2307 13 13 1701.7900000000 1702.4000000000 0.6100000000 316 10497 1.0000000000 1 1 1702.1400000000 100.0000000000 13 100 187.0000000000 False False 259 145 126 181 139 161 118 164 248 146 95 150 499 2308 1704.9100000000 89 2308 53 53 1704.3400000000 1705.1800000000 0.8400000000 318 11865 1.0000000000 1 2 1704.9400000000 650.9763514923 53 100 2512.9811320754 False False 3399 799 2703 3613 2587 2605 3221 141 4355 148 3277 343 218 3064 4274 3486 1903 1312 2210 112 2231 2693 2675 9987 713 1189 2361 4544 3608 1820 3374 3900 2369 2195 6066 2749 1248 5569 2514 2166 2523 3790 1112 2004 225 1602 2247 2339 415 2981 2593 2069 1547 2309 1707.9000000000 89 2309 57 53 1707.3500000000 1708.5300000000 1.1800000000 319 7906 1.0000000000 1 2 1707.9100000000 557.5381663631 53 100 4308.0754716981 False False 5873 7698 1653 1068 5021 1393 5036 4392 5132 5216 4208 7958 3387 5808 643 921 5594 6635 2320 6057 6672 5597 5536 1097 7539 7077 6501 1239 4074 5171 1637 5185 5147 5845 812 5862 2526 1149 1327 5979 5582 3968 6777 5930 4968 4685 1578 1786 3752 745 5862 5761 4949 2310 1712.1200000000 89 2310 23 22 1711.6700000000 1712.8500000000 1.1800000000 320 9029 1.0000000000 1 1 1712.1200000000 100.0000000000 22 100 80.3181818181 False False 59 199 95 74 67 74 77 74 90 70 76 73 69 86 72 61 77 84 79 70 75 66 8829a273-5a01-4823-81c7-7063faa276c1 D171803 A171025 101 True False False 1 2311 1715.9900000000 89 2311 52 52 1715.7600000000 1716.1900000000 0.4300000000 322 3594 0.9090909090 2 11 1716.0000000000 830.1418958378 52 100 1599.7884615384 False False 1616 1140 1490 2980 1522 1944 1950 228 2206 73 570 504 168 2217 3112 2936 1797 1087 2129 217 1411 2323 2031 223 826 1300 2273 2530 1566 1233 2481 2166 1992 1242 3845 1483 1193 1708 2074 1431 2266 1351 955 1760 744 2167 1906 754 1636 2167 1102 1164 c58e0717-cc79-44c4-84ae-5874893a1364 NA A174005 101 True False False 1 2312 1720.4600000000 89 2312 48 48 1720.2600000000 1720.6900000000 0.4300000000 324 3107 0.6666666666 1 30 1720.4500000000 3663.7757626492 48 100 6230.4791666666 False False 8007 4154 9000 4225 7210 5713 7433 10614 5744 1577 8633 7488 5672 4638 3425 4087 7364 7248 6623 15689 2369 4684 4718 13704 8551 5332 6842 11748 3545 8009 7709 6253 3065 7451 4776 6484 5234 7609 3103 5803 3430 3958 5912 1393 8198 5887 3504 5248 2313 1723.7000000000 89 2313 36 33 1723.2000000000 1724.1900000000 0.9900000000 326 13814 1.0000000000 1 1 1723.7000000000 100.0000000000 33 100 131.0000000000 False False 164 149 112 65 158 79 84 120 93 102 128 144 480 141 89 293 139 91 151 205 166 93 85 112 116 100 87 88 82 128 106 55 118 2314 1725.5000000000 89 2314 13 12 1725.0300000000 1725.9700000000 0.9400000000 327 15115 1.0000000000 1 1 1725.5000000000 100.0000000000 12 100 236.1666666666 False False 834 179 53 69 284 194 151 366 80 77 108 439 2315 1736.6200000000 89 2315 51 49 1736.1900000000 1737.0600000000 0.8700000000 331 11127 1.0000000000 1 2 1736.6100000000 213.1553062614 49 100 1000.4285714285 False False 938 832 1100 1707 943 1094 1194 63 1314 320 344 1319 1632 1695 1117 670 1321 923 1359 1174 305 488 775 1345 1460 877 793 1472 1332 1122 777 2088 965 738 1160 1164 961 1280 883 607 1000 62 494 1212 1042 918 1222 700 720 741d97d6-e08f-45a8-a2a4-35e151fe3efa NA A175008 101 True False False 1 2316 1745.4900000000 89 2316 53 53 1745.2500000000 1745.7600000000 0.5100000000 333 2226 0.5555555555 1 18 1745.4700000000 4028.1163144288 53 100 11973.2075471698 False False 15925 9181 16671 12012 14453 11440 15621 705 20378 741 13537 5155 678 15665 15810 12711 10636 9288 9873 852 14249 13419 13314 30889 7052 9460 11019 24154 16854 11118 14115 21126 9803 14254 17344 13284 8289 17032 11527 12437 11578 14653 9344 11849 888 8727 9939 12364 4415 15643 12432 9747 10930 2317 1753.2400000000 89 2317 57 52 1752.8700000000 1753.5800000000 0.7100000000 335 8294 1.0000000000 1 1 1753.2400000000 100.0000000000 52 100 443.6538461538 False False 821 1051 977 133 367 297 342 114 514 128 774 153 427 382 200 250 614 222 288 1189 310 313 1916 846 503 349 470 270 292 300 416 258 579 62 713 568 277 158 314 208 318 791 372 256 407 250 276 783 239 233 441 339 2318 1756.8800000000 89 2318 53 53 1756.5900000000 1757.4500000000 0.8600000000 337 7339 0.6666666666 1 3 1756.7000000000 3260.1500367977 53 100 1843.6603773584 False False 2552 1843 2093 3168 1701 2118 2671 405 3013 404 202 196 257 2622 3291 3146 1765 916 2591 358 2428 3119 2436 302 383 1680 2081 2856 1848 1739 2511 3366 2169 1742 3218 2813 835 1882 2208 2085 2375 2208 710 2356 585 628 2461 2052 898 2047 2062 1014 1305 2319 1763.8200000000 89 2319 58 47 1763.2100000000 1764.6800000000 1.4700000000 339 6732 1.0000000000 1 1 1763.8200000000 100.0000000000 47 100 219.4680851063 False False 134 126 204 183 200 192 277 554 210 147 138 107 187 342 132 152 93 175 676 225 109 180 221 345 187 171 206 206 296 252 90 271 319 269 128 154 248 381 172 449 155 121 97 152 124 326 232 3f369a14-f6a5-4dda-8eae-2b372465e5f2 NA A178006 101 True False False 1 2320 1767.9800000000 89 2320 51 51 1767.4700000000 1768.5100000000 1.0400000000 339 11306 0.6666666666 1 3 1768.0400000000 1246.9482025729 51 100 1708.0196078431 False False 1520 1078 1514 3638 1474 2332 2073 2226 79 374 380 2118 3413 3173 1965 896 2377 100 1431 2319 2121 303 785 1365 2396 2725 1548 1307 2646 2232 2126 1256 4117 1382 1170 2151 2272 1567 2493 1494 861 1960 70 624 2591 2111 476 1827 2372 1082 1199 2321 1774.8200000000 89 2321 48 48 1774.3100000000 1775.2700000000 0.9600000000 340 14662 1.0000000000 1 1 1774.8200000000 100.0000000000 48 100 3052.5000000000 False False 4811 2068 4613 2477 3719 3070 3380 4710 2123 762 3899 4184 2811 2496 1887 1863 3851 3724 3071 3956 1479 2557 2675 5335 3952 2587 3309 5548 2139 4081 3712 4181 1988 3828 2743 2645 2348 3899 1605 2878 1738 2092 3130 980 3972 3097 2097 2450 2322 1780.5800000000 89 2322 9 7 1779.9000000000 1781.4300000000 1.5300000000 341 10659 1.0000000000 1 1 1780.5800000000 100.0000000000 7 100 70.5714285714 False False 81 97 71 64 66 64 51 2323 1784.3600000000 89 2323 105 53 1783.0700000000 1785.4400000000 2.3700000000 342 12006 1.0000000000 1 1 1784.3600000000 100.0000000000 53 100 179.5849056603 False False 259 336 196 144 183 123 183 181 194 98 202 96 72 217 222 202 138 93 138 103 293 217 194 319 104 161 114 339 199 139 148 308 124 280 202 297 125 151 173 180 163 177 124 182 86 126 168 193 217 183 139 109 204 2324 1789.4100000000 89 2324 59 50 1788.7300000000 1790.1400000000 1.4100000000 345 7713 1.0000000000 1 1 1789.4100000000 100.0000000000 50 100 506.7200000000 False False 206 120 160 482 339 621 500 82 665 973 762 287 637 390 542 829 389 106 201 415 444 1454 965 318 541 340 476 333 627 538 595 162 635 220 963 828 617 393 511 505 972 386 643 321 281 141 527 607 919 368 2325 1793.0000000000 89 2325 48 47 1792.5700000000 1793.4200000000 0.8500000000 346 9008 1.0000000000 1 1 1793.0000000000 100.0000000000 47 100 926.1063829787 False False 1104 2078 833 780 1301 836 935 656 145 362 1915 1044 1615 777 201 1086 910 840 1099 389 356 1444 1052 1347 1286 1038 846 909 713 1556 710 1134 289 888 1429 1058 516 129 1335 446 1397 1781 85 901 776 97 1103 2326 1799.5700000000 89 2326 9 8 1799.1500000000 1800.1300000000 0.9800000000 347 4396 1.0000000000 1 1 1799.5700000000 100.0000000000 8 100 268.8750000000 False False 178 292 139 206 293 568 254 221 2327 1802.4900000000 89 2327 47 46 1801.8800000000 1802.8900000000 1.0100000000 347 3004 3.0000000000 1 1 1802.4900000000 100.0000000000 46 100 2686.0000000000 False False 1602 3048 3099 3135 2210 2504 4233 5050 2228 2403 1431 3298 5430 2367 3798 1752 1584 193 5994 2446 3695 3226 1735 1793 2783 1844 2179 1161 2242 1107 4313 2726 2132 1902 2920 1476 5050 2386 2781 1483 1876 2494 2461 4291 3482 2213 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 2328 1811.5800000000 89 2328 48 48 1811.3300000000 1812.4500000000 1.1200000000 348 162 0.9237288135 3 118 1811.6000000000 27996.2541660428 48 100 220216.7291666670 False False 203785 203204 208654 190582 206926 193048 202798 205785 255387 293818 205184 195993 203791 227544 331129 206500 206277 204313 209477 202424 296698 211822 251457 206351 195903 191131 217201 202575 211076 201035 192578 202057 289071 220054 231174 201791 220342 211383 289773 211162 238726 194785 208342 206235 206282 236220 253486 215074 2329 1820.8400000000 89 2329 201 53 1814.8100000000 1824.4800000000 9.6700000000 350 15023 1.0000000000 1 1 1820.8400000000 100.0000000000 53 100 93549.6981132076 False False 171042 191982 158387 137522 133806 31644 159851 345 192189 550 440 90 289 155405 115 170950 74 115 211038 590 184601 210742 201262 206885 120 202890 115 160105 143617 172989 102 189732 150 159658 135260 157754 154 304 181 154105 119 164064 262 194105 564 90 136795 155720 176261 132502 210 165 127 2330 1829.5000000000 89 2330 259 53 1824.8700000000 1835.7400000000 10.8700000000 352 11501 1.0000000000 1 1 1829.5000000000 100.0000000000 53 100 358.3207547169 False False 711 1610 571 325 219 303 402 196 370 407 153 226 110 353 289 296 183 364 451 343 658 380 306 257 277 300 192 337 235 302 264 399 255 585 313 654 252 240 283 313 305 353 250 441 370 205 368 389 455 389 298 260 224 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 2331 1839.7200000000 89 2331 47 47 1839.1800000000 1840.1100000000 0.9300000000 358 1898 0.7540983606 4 61 1839.8300000000 4232.7193753618 47 100 14174.5957446809 False False 11473 14888 12225 14943 17844 14182 14516 6568 11936 20686 15511 18240 15986 12453 16050 15929 14879 14691 11684 12297 18319 17693 24732 12528 14028 14902 17077 12199 15302 13516 8931 11384 11994 14413 16703 16768 11231 7948 14940 9109 14503 19020 3860 16586 20426 8747 12366 2332 1844.1200000000 89 2332 49 36 1843.1800000000 1845.1600000000 1.9800000000 360 8398 1.0000000000 1 1 1844.1200000000 100.0000000000 36 100 122.0555555555 False False 131 80 102 106 101 98 71 109 152 158 120 160 181 116 143 131 125 98 107 116 209 113 203 125 136 148 89 185 99 77 76 146 73 80 128 102 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 2333 1848.4500000000 89 2333 49 49 1848.2500000000 1848.8600000000 0.6100000000 362 2151 0.8630136986 6 73 1848.4500000000 3132.2156020545 49 100 9041.3469387755 False False 13553 30117 14101 4733 4806 6285 4052 7417 3817 11639 5253 3132 9304 9360 8691 7731 54310 11554 5742 6844 13747 6860 6651 7586 5664 4938 8338 10982 2238 13125 4959 11901 13790 5349 6210 7712 6461 5085 12379 6962 7910 93 8032 4047 9232 5926 8286 9217 6905 2334 1854.5000000000 89 2334 48 48 1854.0300000000 1855.0300000000 1.0000000000 365 2288 0.4000000000 1 10 1854.5200000000 1559.0116169895 48 100 2842.4166666666 False False 2061 4709 1958 3780 3533 2978 3930 3902 2117 602 4943 4001 3523 2091 1218 4394 280 3552 4032 1829 959 4857 2770 3565 3531 3600 2851 2950 3811 1851 4197 2145 712 3622 2713 3562 2583 3890 578 3948 733 3327 4662 2035 3146 2289 862 1254 2335 1857.8300000000 89 2335 67 52 1856.8600000000 1858.5500000000 1.6900000000 365 7080 1.0000000000 1 1 1857.8300000000 100.0000000000 52 100 2792.6730769230 False False 2254 6173 2853 289 490 847 463 61 592 96 437 8019 583 247 910 1415 5168 578 161 40632 1428 213 3645 10300 375 625 1072 450 525 1672 1085 201 7938 532 1510 10299 322 1052 852 482 176 8775 241 5312 104 1185 361 1382 814 3266 5921 836 2336 1861.4800000000 89 2336 14 12 1860.9400000000 1862.3000000000 1.3600000000 367 14509 1.0000000000 1 1 1861.4800000000 100.0000000000 12 100 187.1666666666 False False 64 81 83 68 80 103 64 1306 75 111 133 78 2337 1866.3200000000 89 2337 56 53 1865.7500000000 1867.0300000000 1.2800000000 370 3836 2.0000000000 1 2 1866.2700000000 259.0227065843 53 100 1317.0943396226 False False 967 1786 1795 909 1395 2137 1323 69 1701 268 754 1527 60 2021 1272 1476 1555 1925 1355 168 1312 1655 1287 1648 1547 1743 1411 3040 954 1278 1491 1680 1007 1204 1521 541 1478 1633 1307 1599 1858 1468 960 1169 192 777 1219 1440 262 2144 2108 1540 870 2338 1874.6600000000 89 2338 54 52 1874.3300000000 1875.3400000000 1.0100000000 372 760 7.0000000000 1 1 1874.6600000000 100.0000000000 52 100 5056.2692307692 False False 9225 17316 7910 3084 2367 2888 2717 110 4058 1151 4878 3058 2111 4523 3964 4546 3440 142 31862 17521 3195 1749 7233 3411 3297 6464 2634 2890 4238 13134 2015 8147 2196 7665 7515 2473 3454 4357 2813 2792 5817 3107 159 3759 74 4392 2410 8824 3374 4182 4902 3383 2339 1877.9600000000 89 2339 39 39 1877.5800000000 1878.2300000000 0.6500000000 372 8213 1.0000000000 1 1 1877.9600000000 100.0000000000 39 100 229.8461538461 False False 467 95 146 128 215 159 252 383 349 70 182 281 203 346 106 214 181 207 379 153 190 190 847 172 62 326 97 135 78 329 120 541 145 282 179 151 263 159 182 2340 1881.0500000000 89 2340 13 9 1880.6300000000 1881.5200000000 0.8900000000 373 9498 1.0000000000 1 1 1881.0500000000 100.0000000000 9 100 199.4444444444 False False 64 116 877 104 174 124 130 116 90 2341 1883.4000000000 89 2341 59 52 1882.2600000000 1884.5400000000 2.2800000000 373 3282 1.0000000000 1 1 1883.4000000000 100.0000000000 52 100 488.2500000000 False False 713 917 285 373 611 363 645 583 243 1148 201 422 626 724 430 688 436 161 576 1153 111 405 208 327 226 720 390 401 673 660 365 173 560 863 401 640 145 109 593 594 574 348 137 966 252 675 847 210 478 502 91 447 2342 1889.0300000000 89 2342 45 34 1887.9000000000 1890.4400000000 2.5400000000 376 6163 1.0000000000 1 1 1889.0300000000 100.0000000000 34 100 135.3823529411 False False 168 374 82 52 66 82 258 74 69 70 172 120 969 93 126 62 58 57 202 59 91 79 198 112 101 83 75 87 68 53 83 69 84 207 2343 1895.4400000000 89 2343 50 48 1895.1600000000 1895.7800000000 0.6200000000 380 592 5.0000000000 1 1 1895.4400000000 100.0000000000 48 100 1176.3958333333 False False 1795 3737 1468 591 538 720 516 904 375 1092 694 412 872 893 1060 820 6758 3528 652 615 1387 727 665 1436 538 678 920 3395 379 1467 678 1641 1656 612 756 778 675 689 1307 937 748 828 478 1933 592 835 1041 651 2344 1902.2200000000 89 2344 48 48 1901.8500000000 1902.5900000000 0.7400000000 382 14295 1.0000000000 1 1 1902.2200000000 100.0000000000 48 100 2254.3333333333 False False 1401 3246 1716 1957 3018 2283 2652 1707 2474 2759 2344 1937 3113 2738 1979 2412 1832 2364 2181 5340 2270 2207 2135 3410 2885 2458 2116 2648 2037 2342 2017 1004 1776 1812 2481 1744 1937 1511 2146 2151 1795 2230 2759 736 2128 2179 1398 2443 2345 1908.1200000000 89 2345 46 32 1907.4600000000 1908.9500000000 1.4900000000 385 5359 2.0000000000 1 1 1908.1200000000 100.0000000000 32 100 106.2500000000 False False 146 473 148 79 51 106 58 102 71 77 75 91 56 144 99 76 95 100 83 111 139 83 75 94 92 79 71 85 171 88 69 113 2346 1912.6000000000 89 2346 48 46 1911.9800000000 1913.2300000000 1.2500000000 386 5308 0.6000000000 1 5 1912.6000000000 420.0921490875 46 100 1011.8478260869 False False 514 1028 1243 1158 459 154 328 1326 1448 207 1413 663 580 1449 1488 2126 298 1830 1210 1100 1518 907 1533 1032 622 1484 602 1386 1105 1438 1396 971 466 992 459 1450 1551 286 761 965 1525 84 918 1431 1178 463 2347 1916.6300000000 89 2347 43 39 1915.7300000000 1917.7400000000 2.0100000000 387 2740 4.0000000000 1 2 1916.4800000000 3784.8855402707 39 100 3120.3076923076 False False 12926 30519 6865 363 111 3374 118 244 234 327 85 131 8498 217 593 395 3701 85 2448 131 3118 64 4303 11704 269 13598 54 338 3676 229 2365 126 172 292 108 9522 79 125 185 2348 1918.6600000000 89 2348 20 16 1918.1100000000 1919.2000000000 1.0900000000 388 9768 1.0000000000 1 1 1918.6600000000 100.0000000000 16 100 118.1875000000 False False 298 84 127 72 109 75 84 70 85 94 97 93 87 293 106 117 2349 1924.0900000000 89 2349 21 19 1923.0000000000 1924.5900000000 1.5900000000 390 5320 1.0000000000 1 1 1924.0900000000 100.0000000000 19 100 113.3684210526 False False 116 80 65 69 79 85 295 91 61 80 282 113 57 76 69 53 68 300 115 79a3773a-2d31-4e93-810d-9f040895a4ab NA A194006 101 True False False 1 2350 1929.8200000000 89 2350 48 48 1929.5000000000 1930.3300000000 0.8300000000 391 3215 0.8571428571 3 21 1929.7900000000 1898.0555905107 48 100 6391.7500000000 False False 4319 9185 4330 5893 7285 5972 6131 4445 5582 9063 6940 5615 6885 8098 7280 7043 5015 5143 6033 10449 7304 7033 7800 7929 6554 6079 6640 5631 6619 6635 6237 3271 6200 5136 7860 5771 6914 4554 6284 6545 5585 6879 8124 1675 6402 8472 5488 6477 2351 1939.9300000000 89 2351 48 48 1939.3200000000 1940.4500000000 1.1300000000 397 1449 102.0000000000 1 1 1939.9300000000 100.0000000000 48 100 143572.8125000000 False False 158613 257483 123438 112730 135054 127616 195033 221512 73678 48990 147362 130105 209840 103491 40765 270125 117986 257312 251399 287792 47464 260127 81836 147607 163380 245073 89430 254129 108686 140833 108023 136147 39766 93027 115736 181434 105024 213535 38701 247147 31677 130069 139893 133997 145322 85101 30859 107148 2352 1946.5600000000 89 2352 56 44 1945.6800000000 1947.8900000000 2.2100000000 399 402 3.5000000000 1 2 1946.3300000000 562.3096710433 44 100 874.5454545454 False False 3608 8145 2226 115 175 226 433 569 393 103 449 239 318 108 290 67 3444 181 98 1256 601 87 1377 145 274 148 544 122 2798 189 2979 107 214 120 419 176 505 389 191 3719 376 318 171 68 810f139f-c57e-4df1-916a-a320ad0daf4d Hexadecan-1-ol Alcohol (Mono, Primary) M000743 101 no C16H34O InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3 36653-82-4 ChEBI:16125 C00823 8b2227d6-15c0-475d-bd9f-e53b771e34bd Hexadecan-1-ol, n- (1TMS) A193005 101 C19H42OSi True False False 1 2353 1954.4800000000 89 2353 54 53 1953.8700000000 1954.9600000000 1.0900000000 400 4976 0.6666666666 4 6 1954.6800000000 268.9505553474 53 100 720.6792452830 False False 756 672 890 676 744 823 744 323 943 659 650 270 670 407 793 739 814 793 706 405 890 719 662 705 780 735 1785 812 711 685 609 595 697 837 844 796 632 591 605 894 802 794 723 843 579 553 349 839 712 948 733 593 667 2354 1961.7400000000 89 2354 15 11 1961.2700000000 1962.3700000000 1.1000000000 403 7922 1.0000000000 1 1 1961.7400000000 100.0000000000 11 100 87.3636363636 False False 97 95 111 68 81 89 83 70 58 121 88 2355 1963.7000000000 89 2355 12 10 1963.4300000000 1964.1500000000 0.7200000000 403 9563 0.6666666666 2 3 1963.4600000000 143.1459792920 10 100 173.4000000000 False False 91 80 147 348 180 224 186 172 149 157 2356 1970.7300000000 89 2356 50 31 1969.4700000000 1972.1500000000 2.6800000000 405 4885 1.0000000000 1 1 1970.7300000000 100.0000000000 31 100 81.4516129032 False False 56 72 81 80 70 60 108 116 74 89 83 87 92 68 88 99 86 73 60 86 100 91 66 83 77 58 69 90 95 94 74 ef258448-bb27-433e-84f8-8891061b9358 Galactonic acid Acid (Hexonic) M000596 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1 576-36-3 ChEBI:16534 C00880 galactonate fd9fb30f-5f8d-486c-815c-90749331bb20 Galactonic acid (6TMS) A199002 101 C24H60O7Si6 True False False 1 2357 1977.2400000000 89 2357 48 48 1976.8100000000 1977.5900000000 0.7800000000 407 128 0.8800000000 21 50 1977.1600000000 442.7840566919 48 100 959.8541666666 False False 714 1457 885 874 827 1000 933 1030 835 996 1147 900 1139 1002 1028 1207 909 1125 938 455 1192 1201 1096 1150 822 899 1037 1166 916 696 825 633 912 929 1038 959 1002 764 1030 1171 674 928 1111 925 906 1053 898 739 c48e2479-ae80-43fd-8aeb-fc691d866f5b NA A199009 101 C22H54O6Si5 True False False 1 2358 1986.7200000000 89 2358 48 48 1986.4500000000 1987.0600000000 0.6100000000 411 683 0.6666666666 5 24 1986.7200000000 946.1061646704 48 100 2460.6458333333 False False 3095 6080 3120 1991 2341 2149 2710 3535 1239 823 2787 2148 3341 1642 686 4847 2883 4637 3980 4935 902 4494 1237 2849 2768 3519 1525 3542 1840 2638 1922 2743 783 1492 1675 2792 1631 3111 651 3317 546 2229 2404 2725 2196 1461 533 1617 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 2359 1997.2400000000 89 2359 46 46 1996.8700000000 1997.6600000000 0.7900000000 413 453 0.8606557377 72 122 1997.3900000000 334.3222779633 46 100 1434.1086956521 False False 2260 2570 1081 1268 1201 1728 1749 705 1279 1898 1339 1409 1130 1199 1692 2645 1656 1452 1403 2330 1166 1824 979 1514 1181 2021 1441 1456 1199 1521 1255 1003 1137 1291 1188 1197 1298 1739 645 1166 1696 1692 1327 1151 994 894 2360 2008.6000000000 89 2360 8 8 2008.3700000000 2008.7000000000 0.3300000000 417 10474 1.0000000000 1 1 2008.6000000000 100.0000000000 8 100 159.0000000000 False False 122 112 290 100 166 329 83 70 2361 2009.2900000000 89 2361 7 7 2009.0800000000 2009.7600000000 0.6800000000 418 12699 1.0000000000 1 1 2009.2900000000 100.0000000000 7 100 104.4285714285 False False 106 71 78 263 58 66 89 2362 2017.2400000000 89 2362 69 44 2016.0500000000 2018.0500000000 2.0000000000 420 8680 1.0000000000 1 1 2017.2400000000 100.0000000000 44 100 119.3409090909 False False 65 131 73 106 143 89 137 107 80 129 147 90 120 121 138 102 85 135 129 218 117 117 111 143 97 81 146 131 100 104 179 117 175 129 127 93 119 98 116 63 187 158 128 70 2363 2028.0400000000 89 2363 29 20 2026.9300000000 2029.3000000000 2.3700000000 423 10289 1.0000000000 1 1 2028.0400000000 100.0000000000 20 100 73.2000000000 False False 84 81 59 72 57 60 88 99 80 77 80 55 66 76 82 65 69 73 67 74 2364 2044.1200000000 89 2364 71 54 2043.3100000000 2044.7700000000 1.4600000000 429 6044 1.0000000000 1 1 2044.1200000000 100.0000000000 54 100 210.1111111111 False False 117 137 202 180 220 206 246 204 191 321 231 247 185 178 128 182 98 108 353 284 100 209 193 229 228 144 735 266 168 183 124 207 201 110 213 111 218 236 193 204 161 290 261 142 331 263 155 190 143 169 220 192 261 278 2365 2061.4600000000 89 2365 26 19 2060.6500000000 2062.2000000000 1.5500000000 435 7023 1.0000000000 1 1 2061.4600000000 100.0000000000 19 100 108.4736842105 False False 64 108 125 163 113 78 163 125 80 146 171 133 87 72 76 69 102 97 89 2366 2070.8400000000 89 2366 48 48 2070.5300000000 2071.1300000000 0.6000000000 438 2804 0.8369565217 19 92 2070.8100000000 1130.4136692671 48 100 2561.1458333333 False False 2237 4229 2499 2629 2642 2352 3040 2524 1966 2321 2700 2288 2995 2755 1812 3515 2756 3130 2833 3480 1818 3030 2883 3496 2118 2753 2791 3204 2619 1692 2602 2270 1633 2329 2466 2792 2429 2473 1789 3513 1280 2490 2794 2287 2508 2152 1864 2157 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 2367 2078.5400000000 89 2367 48 48 2078.0800000000 2078.8900000000 0.8100000000 441 3994 0.8066298342 68 181 2078.5000000000 1243.3330064607 48 100 4679.0625000000 False False 2777 5900 2596 4359 4415 4463 6075 5204 4156 4097 4017 5005 6149 4985 3500 7055 2551 6310 6135 6907 3751 6198 4352 5323 6152 5723 4397 7088 4501 3263 4502 2583 3779 4269 5158 5407 5008 4864 3657 6553 2573 4746 4719 2501 4450 4682 2937 4803 12d39077-7a6c-4ba8-9ebb-cfff87cd9770 NA211001 A211001 101 True False False 1 2368 2090.0200000000 89 2368 48 48 2089.7700000000 2090.2400000000 0.4700000000 445 858 0.8275862068 8 29 2090.0000000000 5815.7325270089 48 100 3501.4375000000 False False 4343 9594 4925 3020 2817 3073 3662 3668 1750 3302 3681 3237 3533 3094 2969 4117 5767 3738 3781 2510 3356 4005 3190 4063 2972 3531 3070 4284 2990 4068 3081 4320 3167 2739 3141 3212 3136 3096 3253 3758 2248 3242 3495 2228 3139 3308 2741 2655 2369 2097.1300000000 89 2369 54 51 2096.5500000000 2097.6300000000 1.0800000000 446 5388 2.0000000000 1 1 2097.1300000000 100.0000000000 51 100 421.7843137254 False False 611 656 415 552 326 341 440 59 337 441 589 390 270 484 483 515 172 535 237 418 385 408 431 570 531 584 354 381 438 506 435 527 458 388 590 442 309 481 368 389 246 533 552 195 467 404 512 248 447 331 330 2370 2105.6600000000 89 2370 58 43 2104.5100000000 2106.4300000000 1.9200000000 449 8955 1.0000000000 1 1 2105.6600000000 100.0000000000 43 100 123.5348837209 False False 124 190 112 82 86 101 159 136 96 158 126 151 111 235 107 126 176 84 145 130 126 124 133 132 151 114 140 139 145 126 109 127 69 106 78 109 80 57 138 121 117 142 94 2371 2112.6000000000 89 2371 50 48 2111.8500000000 2112.9100000000 1.0600000000 450 4299 2.5000000000 1 2 2112.5100000000 157.4007327817 48 100 311.6666666666 False False 343 746 261 305 240 241 257 233 161 357 244 241 299 293 328 314 443 461 296 163 388 280 275 452 252 226 286 458 178 392 299 390 378 224 322 264 292 209 481 386 349 341 226 306 200 290 320 270 2372 2118.8500000000 89 2372 55 48 2118.2700000000 2119.4200000000 1.1500000000 452 1804 2.0000000000 1 2 2118.8600000000 533.9550897797 48 100 259.6875000000 False False 282 663 187 218 214 199 217 203 126 359 194 166 245 282 294 216 378 322 212 103 366 206 231 438 235 219 176 410 189 290 239 362 379 174 289 165 252 120 424 345 263 259 197 224 196 241 242 254 2373 2130.2700000000 89 2373 48 48 2129.8400000000 2130.6400000000 0.8000000000 456 2650 0.8958333333 18 48 2130.2300000000 420.5305649020 48 100 1147.4583333333 False False 1247 1167 1244 1161 986 1182 1122 1262 1140 1115 1279 1219 1195 1086 1029 1235 1304 1241 1287 1345 1159 1420 1217 1217 952 1143 1168 1270 1159 931 1141 1120 997 1085 1083 1217 1218 1237 1065 1317 736 1134 1084 936 1225 1089 962 950 2374 2136.8200000000 89 2374 48 48 2136.3300000000 2137.4700000000 1.1400000000 457 1624 0.9180327868 10 61 2136.8000000000 1118.0915671996 48 100 52599.3958333333 False False 54410 35572 52589 56477 53626 55186 52955 53771 51547 53696 53272 56618 52646 56001 55422 45718 50602 53834 49328 49922 56302 53119 56425 50143 52315 53382 53285 49694 53390 48613 53249 56625 53153 55172 58114 56930 57075 53449 52921 46833 34445 53918 49836 49419 59506 59093 53515 51658 2375 2138.2300000000 89 2375 8 8 2138.0300000000 2138.5500000000 0.5200000000 458 11508 1.0000000000 1 1 2138.2300000000 100.0000000000 8 100 40593.5000000000 False False 34720 43850 42642 37847 46028 39838 42777 37046 2376 2150.8500000000 89 2376 60 53 2150.1700000000 2151.5700000000 1.4000000000 462 12723 1.0000000000 1 1 2150.8500000000 100.0000000000 53 100 400.9622641509 False False 356 566 437 444 410 506 407 139 490 114 241 321 106 365 477 374 346 390 404 120 504 576 419 480 383 450 1237 611 342 459 392 455 430 387 426 368 307 377 322 477 451 407 321 487 227 259 315 371 320 514 437 334 393 2377 2159.6400000000 89 2377 19 17 2158.9000000000 2160.0700000000 1.1700000000 464 8404 1.0000000000 1 1 2159.6400000000 100.0000000000 17 100 84.0588235294 False False 85 65 74 75 88 134 60 66 109 81 88 51 104 98 94 68 89 2378 2165.1800000000 89 2378 43 27 2163.5500000000 2166.3500000000 2.8000000000 466 9665 1.0000000000 1 1 2165.1800000000 100.0000000000 27 100 81.7037037037 False False 77 137 59 64 84 65 79 63 86 68 108 84 87 85 61 56 77 71 79 74 136 86 64 80 76 81 119 2379 2174.2100000000 89 2379 71 45 2172.9300000000 2175.2400000000 2.3100000000 467 5624 1.0000000000 1 1 2174.2100000000 100.0000000000 45 100 122.7777777777 False False 134 206 127 108 118 109 116 116 128 161 117 138 119 126 131 122 132 129 102 123 97 161 146 122 134 125 114 80 159 77 130 91 75 105 130 128 81 169 58 136 118 153 167 120 87 2380 2199.9300000000 89 2380 74 55 2198.9700000000 2201.0700000000 2.1000000000 475 7090 1.0000000000 1 1 2199.9300000000 100.0000000000 55 100 162.6000000000 False False 148 194 166 137 175 132 162 126 168 158 153 162 101 209 149 76 174 173 141 160 147 201 229 160 193 187 188 168 136 138 142 194 159 172 179 178 193 171 137 154 144 176 152 155 166 145 138 162 191 156 182 157 187 215 127 2381 2216.4400000000 89 2381 54 49 2215.3600000000 2216.9600000000 1.6000000000 477 1369 6.0000000000 1 1 2216.4400000000 100.0000000000 49 100 341.1020408163 False False 300 530 264 358 323 314 368 261 289 321 390 397 413 339 262 499 400 416 390 510 216 476 412 496 307 382 359 455 342 208 386 314 268 313 342 321 352 380 276 478 193 92 351 292 237 355 322 192 253 2382 2223.2200000000 89 2382 62 48 2222.2100000000 2224.0200000000 1.8100000000 478 5101 1.5000000000 1 2 2223.2200000000 100.5193369701 48 100 181.6041666666 False False 132 285 165 210 199 191 215 185 97 166 168 147 207 164 164 248 147 237 212 261 146 240 158 220 147 219 158 255 198 151 191 131 180 157 178 163 215 196 136 266 125 195 184 119 171 157 128 133 2383 2240.5700000000 89 2383 7 7 2240.1100000000 2241.0200000000 0.9100000000 483 3278 3.0000000000 1 1 2240.5700000000 100.0000000000 7 100 422.4285714285 False False 313 453 409 496 491 419 376 2384 2243.2100000000 89 2384 47 47 2242.8600000000 2243.9100000000 1.0500000000 483 3313 44.0000000000 1 2 2243.0900000000 100.5016608369 47 100 3739.4255319148 False False 3433 6970 4830 3707 3168 3515 3560 4799 2772 4594 3853 3209 3435 2932 4061 5651 4807 3834 4528 4409 4259 4886 3636 3492 2571 3692 3846 3396 3381 2917 3254 2674 3993 3390 3091 3838 3366 3478 3513 4348 2571 3480 3094 3400 4037 3571 2512 2385 2255.4500000000 89 2385 63 48 2254.6500000000 2256.4200000000 1.7700000000 488 9587 1.0000000000 1 2 2255.5400000000 160.0699861719 48 100 275.5625000000 False False 292 619 346 211 281 260 280 275 155 361 260 223 253 278 326 298 328 255 244 257 303 284 212 347 186 278 272 351 267 278 263 292 295 257 258 258 239 211 342 315 207 224 321 143 279 241 316 186 2386 2263.0500000000 89 2386 55 43 2261.8400000000 2263.7800000000 1.9400000000 490 1837 1.0000000000 1 1 2263.0500000000 100.0000000000 43 100 131.3255813953 False False 133 178 99 123 97 96 125 305 122 111 183 119 209 116 91 144 180 189 122 139 133 88 220 83 99 143 162 163 83 124 243 71 123 83 107 127 110 122 105 90 96 129 62 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 2387 2278.2300000000 89 2387 49 49 2277.5900000000 2278.8500000000 1.2600000000 492 1494 0.8173913043 9 115 2278.2100000000 7201.6805114976 49 100 47671.7346938776 False False 39798 48047 50427 47715 48294 48942 52476 50747 46689 49764 54256 49800 55785 48250 42965 53336 51252 57440 51765 52061 43273 56704 50934 57068 44681 53592 53068 55775 49563 37330 53019 41959 41695 49731 48402 52060 49023 49535 41186 54219 30383 63 49008 51576 36579 50352 49561 41866 43901 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 2388 2283.7700000000 89 2388 47 47 2283.1700000000 2284.3900000000 1.2200000000 493 2494 0.6338028169 14 71 2283.7700000000 1587.4187143512 47 100 4755.6170212766 False False 3994 4366 4795 4713 4918 5848 4871 4041 4382 5552 4907 5059 4001 3824 6286 4800 6026 5129 7021 4090 5936 4900 6149 4038 4860 4945 5820 4775 3148 5054 3928 3927 4746 4245 5036 5084 4294 3798 6045 2349 5157 5174 3408 5227 5062 3950 3836 2389 2293.6700000000 89 2389 52 46 2293.0400000000 2294.2400000000 1.2000000000 499 14380 1.0000000000 1 1 2293.6700000000 100.0000000000 46 100 269.2826086956 False False 463 273 259 255 393 191 298 242 326 372 260 308 114 344 230 312 318 443 194 308 274 242 171 351 270 384 276 170 284 138 171 255 291 288 368 293 78 376 140 283 262 187 266 226 208 232 2390 2300.8300000000 89 2390 53 43 2299.8400000000 2301.7000000000 1.8600000000 500 11309 1.0000000000 1 1 2300.8300000000 100.0000000000 43 100 189.4651162790 False False 119 143 135 169 184 157 155 113 275 214 105 144 274 349 221 98 168 202 250 193 178 122 173 207 150 246 121 243 53 223 282 285 140 178 140 398 259 101 165 152 161 224 278 2391 2320.0600000000 89 2391 9 9 2319.5400000000 2320.2500000000 0.7100000000 504 12671 1.0000000000 1 1 2320.0600000000 100.0000000000 9 100 69.5555555555 False False 61 60 74 80 72 73 76 64 66 cdf15815-3903-4fe0-9548-093eea1d517f NA A234001 101 True False False 1 2392 2326.4000000000 89 2392 58 54 2325.2200000000 2327.0900000000 1.8700000000 505 0 0.6296296296 12 27 2326.4900000000 1521.1875613786 54 100 1132.9814814814 False False 2080 1086 530 608 1427 492 328 78 3770 2621 1541 282 971 4443 565 2237 320 1697 688 645 3368 286 629 863 1021 1085 847 3472 748 129 1556 463 1613 130 1028 3899 650 640 226 637 220 744 246 582 559 325 1026 1809 639 250 1098 3361 413 210 2393 2342.5100000000 89 2393 58 47 2342.1200000000 2343.5700000000 1.4500000000 512 10191 1.0000000000 1 1 2342.5100000000 100.0000000000 47 100 188.3404255319 False False 148 258 173 232 183 187 196 208 246 172 140 203 154 128 238 178 207 205 262 171 321 238 161 221 191 127 192 223 143 155 179 167 174 171 178 178 162 197 250 157 215 225 70 178 211 124 155 2394 2351.7200000000 89 2394 49 49 2351.2500000000 2352.0800000000 0.8300000000 514 3634 4.0000000000 1 1 2351.7200000000 100.0000000000 49 100 1088.8979591836 False False 1674 3523 2742 916 1034 870 1095 1023 749 663 1302 58 662 1016 725 633 1122 2819 1201 1141 1043 1078 1242 1062 1339 731 952 972 1359 794 1492 768 1848 998 639 655 854 814 650 846 944 461 1164 942 1475 747 1109 764 646 2395 2363.7000000000 89 2395 14 12 2362.8300000000 2364.3900000000 1.5600000000 516 6984 1.0000000000 1 1 2363.7000000000 100.0000000000 12 100 88.1666666666 False False 132 168 68 66 68 78 66 63 71 144 71 63 2396 2380.9700000000 89 2396 57 46 2379.9300000000 2382.0200000000 2.0900000000 521 13627 1.0000000000 1 1 2380.9700000000 100.0000000000 46 100 124.1521739130 False False 101 237 155 105 99 126 114 119 126 87 108 120 136 116 122 195 105 207 151 196 118 214 63 92 145 111 99 96 143 99 140 145 114 111 78 56 90 149 134 68 128 141 84 150 146 72 2397 2400.8300000000 89 2397 48 48 2400.1800000000 2401.4400000000 1.2600000000 525 3543 2.0000000000 1 1 2400.8300000000 100.0000000000 48 100 435.9583333333 False False 417 981 495 413 322 388 418 515 279 279 570 441 561 384 312 580 525 866 614 578 351 519 390 487 371 412 360 606 421 443 358 425 341 408 386 533 268 409 247 497 217 429 497 371 392 331 286 233 2398 2450.0100000000 89 2398 13 13 2449.3800000000 2450.4000000000 1.0200000000 537 11933 1.0000000000 1 1 2450.0100000000 100.0000000000 13 100 107.8461538461 False False 143 241 147 78 63 67 71 68 94 193 87 68 82 2399 2469.8800000000 89 2399 8 7 2469.3300000000 2470.2300000000 0.9000000000 543 8054 1.0000000000 1 1 2469.8800000000 100.0000000000 7 100 72.1428571428 False False 71 59 63 88 63 92 69 2400 2470.6800000000 89 2400 12 12 2470.5400000000 2471.0700000000 0.5300000000 543 9514 1.0000000000 2 2 2470.6300000000 100.0000000000 12 100 69.2500000000 False False 88 69 53 69 58 72 81 60 72 66 65 78 2401 2548.1800000000 89 2401 33 24 2547.2200000000 2549.0700000000 1.8500000000 555 5209 1.0000000000 1 1 2548.1800000000 100.0000000000 24 100 88.7500000000 False False 62 73 63 115 82 79 65 87 91 108 96 99 109 70 82 71 65 111 99 126 89 79 86 123 2402 2553.0100000000 89 2402 52 41 2551.9600000000 2553.6600000000 1.7000000000 556 6216 1.0000000000 1 1 2553.0100000000 100.0000000000 41 100 165.6585365853 False False 197 631 389 117 192 142 123 126 62 166 84 130 82 179 424 180 129 225 109 94 199 141 145 69 158 94 289 75 323 96 78 122 91 141 157 174 144 244 71 114 86 2403 2564.7000000000 89 2403 54 48 2563.8400000000 2565.2900000000 1.4500000000 559 12974 1.0000000000 1 1 2564.7000000000 100.0000000000 48 100 242.0208333333 False False 306 485 303 269 264 227 200 260 117 233 256 247 258 175 247 236 264 267 233 225 247 205 225 290 185 128 260 251 185 274 252 266 263 322 228 250 220 181 302 238 138 264 236 188 226 284 283 154 2404 2601.8800000000 89 2404 61 47 2600.6200000000 2602.7500000000 2.1300000000 566 14318 1.0000000000 1 1 2601.8800000000 100.0000000000 47 100 88.7021276595 False False 64 74 105 103 72 111 74 81 69 81 112 61 80 89 72 88 128 66 64 84 90 106 115 110 116 99 84 91 90 73 95 109 102 76 107 106 68 94 85 75 62 95 99 61 102 107 74 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 2405 2616.6300000000 89 2405 47 47 2615.9800000000 2617.0900000000 1.1100000000 569 1103 0.9310344827 19 87 2616.6300000000 3026.8343585009 47 100 22423.1063829787 False False 21521 19924 21663 19420 22369 20460 20734 21786 25464 26898 19725 22139 21503 22911 29346 21256 21594 21766 20964 21951 25705 21988 25537 21744 19773 20386 22365 21918 26065 21321 21203 21752 26658 23768 20637 21951 20076 21716 26026 21173 20653 21196 22096 24168 21231 27230 22156 2406 2620.1900000000 89 2406 27 27 2619.1700000000 2620.8800000000 1.7100000000 569 1189 1.1666666666 1 6 2619.9600000000 523.8274052176 27 100 15171.2962962963 False False 3790 18438 13714 8989 20794 23015 17698 13226 14355 27420 2380 22031 21338 13524 20972 11406 2593 23690 17486 8598 7697 21676 10967 15223 10328 25105 13172 2407 2621.6600000000 89 2407 20 20 2621.3400000000 2622.4700000000 1.1300000000 569 1110 0.8181818181 5 44 2621.6300000000 134.0717408892 20 100 18653.5000000000 False False 8960 21567 22437 21440 24488 5280 21834 20793 26157 23739 23950 17245 22616 20944 21856 72 24887 22684 22028 93 2408 2627.1400000000 89 2408 13 13 2626.8800000000 2627.7000000000 0.8200000000 571 10153 1.0000000000 1 1 2627.1400000000 100.0000000000 13 100 2427.6153846153 False False 77 30651 83 71 67 82 76 103 75 91 52 63 68 2409 2630.1300000000 89 2409 7 7 2630.0800000000 2630.2700000000 0.1900000000 571 6120 1.0000000000 1 1 2630.1300000000 100.0000000000 7 100 79.4285714285 False False 65 103 57 92 84 72 83 2410 2632.6900000000 89 2410 8 7 2632.3900000000 2633.2700000000 0.8800000000 572 6940 1.0000000000 1 1 2632.6900000000 100.0000000000 7 100 87.0000000000 False False 108 101 84 73 99 66 78 2411 2637.1400000000 89 2411 8 8 2636.4300000000 2637.5200000000 1.0900000000 574 13600 1.0000000000 1 1 2637.1400000000 100.0000000000 8 100 68.7500000000 False False 73 64 61 76 59 77 84 56 2412 2649.0100000000 89 2412 72 41 2647.7700000000 2650.7900000000 3.0200000000 578 14919 1.0000000000 1 1 2649.0100000000 100.0000000000 41 100 145.4390243902 False False 71 128 118 146 100 188 164 110 131 95 147 189 148 193 190 178 198 119 192 127 180 80 81 181 170 132 92 228 124 180 235 152 106 141 82 99 120 85 144 193 226 2413 2657.3200000000 89 2413 60 49 2656.6300000000 2658.1300000000 1.5000000000 580 3428 4.0000000000 3 4 2657.2000000000 225.0093671806 49 100 332.2857142857 False False 410 621 338 235 358 341 408 337 228 199 386 375 269 220 366 313 526 389 340 449 346 325 272 347 263 406 317 416 219 456 442 390 300 231 221 413 240 386 230 365 113 71 344 341 360 561 304 316 179 2414 2675.5400000000 89 2414 23 17 2674.8000000000 2676.9500000000 2.1500000000 585 7944 1.0000000000 1 1 2675.5400000000 100.0000000000 17 100 72.7058823529 False False 86 51 64 66 56 105 62 73 61 71 83 70 56 97 74 102 59 2415 2684.4900000000 89 2415 86 47 2683.0500000000 2685.6200000000 2.5700000000 588 9397 1.0000000000 1 1 2684.4900000000 100.0000000000 47 100 113.0000000000 False False 129 187 106 62 127 142 156 93 89 110 92 123 142 75 124 125 192 130 122 154 61 130 75 127 76 154 92 129 73 84 139 138 142 77 85 129 63 117 79 116 115 88 106 190 72 103 71 2416 2691.7500000000 89 2416 61 40 2690.4900000000 2692.8800000000 2.3900000000 590 4891 1.0000000000 2 2 2691.8000000000 100.0000000000 40 100 189.4000000000 False False 295 756 373 133 136 100 116 157 85 154 129 131 142 204 407 217 203 286 176 230 135 157 72 197 81 288 153 323 78 92 163 113 147 141 187 182 289 157 99 92 2417 2698.0800000000 89 2417 51 36 2696.9500000000 2699.2300000000 2.2800000000 593 6796 1.0000000000 1 1 2698.0800000000 100.0000000000 36 100 117.5833333333 False False 77 65 128 171 62 186 69 88 90 145 159 227 72 137 158 112 76 106 103 230 83 76 137 103 141 137 80 139 214 119 79 53 151 76 119 65 2418 2705.4800000000 89 2418 32 24 2704.7200000000 2706.4100000000 1.6900000000 594 5444 0.5000000000 1 4 2705.5500000000 139.0966865831 24 100 112.5416666666 False False 128 331 169 87 131 92 91 86 83 208 87 96 77 118 99 63 118 150 69 71 66 67 146 68 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 2419 2713.4000000000 89 2419 42 36 2712.2800000000 2714.1400000000 1.8600000000 597 4602 0.6666666666 1 3 2713.5100000000 255.1815060890 36 100 172.6111111111 False False 382 643 307 100 70 158 95 84 111 66 121 137 640 131 142 91 89 144 52 164 150 226 85 341 68 504 108 103 78 96 117 141 94 206 68 102 695ee371-8df9-4915-942e-8b5ea4c7cf09 Trehalose, alpha,alpha'- Sugar (Disaccharide) M000671 101 D-, alpha-, D- alpha'- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 99-20-7 ChEBI:16551 C01083 trehalose 1a695ffd-3a06-4b79-a4c1-a600d9563358 Trehalose, alpha,alpha'-, D- (8TMS) A274002 101 C36H86O11Si8 True False False 1 2420 2720.1800000000 89 2420 52 48 2719.6400000000 2720.7200000000 1.0800000000 598 964 0.8709677419 25 31 2719.8500000000 148.9107216366 48 100 458.8125000000 False False 260 710 304 498 478 509 513 551 400 467 528 469 530 517 286 597 345 492 473 603 399 545 502 544 498 428 469 479 402 439 337 318 420 376 511 503 532 437 360 593 250 536 475 304 499 481 369 487 6129e707-5ea7-469b-8ef5-99b8c86d4240 NA A275004 101 True False False 1 2421 2731.3500000000 89 2421 49 48 2730.8900000000 2732.0900000000 1.2000000000 600 2461 0.8333333333 9 12 2731.3300000000 313.1927206043 48 100 910.6458333333 False False 1047 2089 1115 733 870 634 1122 1447 512 392 1223 899 1132 650 382 1649 1159 1449 1483 1181 426 1513 528 751 962 1282 676 906 701 1127 798 1210 313 698 624 1156 732 1158 337 1203 205 930 1105 810 912 580 357 543 2422 2743.3500000000 89 2422 10 9 2742.9500000000 2743.9300000000 0.9800000000 602 7858 1.0000000000 1 1 2743.3500000000 100.0000000000 9 100 110.7777777777 False False 102 240 117 75 69 130 85 59 120 2423 2760.8800000000 89 2423 53 34 2759.5500000000 2762.0400000000 2.4900000000 609 9966 1.0000000000 1 1 2760.8800000000 100.0000000000 34 100 146.9705882352 False False 242 494 340 69 132 100 122 88 123 115 66 92 163 264 159 120 135 169 108 111 77 144 108 200 250 80 77 105 119 93 92 108 233 99 2424 2780.6200000000 89 2424 30 24 2779.8900000000 2781.5100000000 1.6200000000 614 5846 1.0000000000 1 1 2780.6200000000 100.0000000000 24 100 127.6666666666 False False 136 329 172 63 174 89 83 118 168 247 114 93 158 90 79 145 110 136 86 149 72 100 78 75 2425 2786.6000000000 89 2425 79 54 2785.4400000000 2787.8400000000 2.4000000000 615 7467 1.0000000000 1 1 2786.6000000000 100.0000000000 54 100 151.6666666666 False False 111 165 220 131 145 145 86 154 225 163 122 72 173 121 200 154 132 281 70 88 142 142 116 140 172 141 216 145 195 84 177 135 142 111 189 140 247 167 136 128 177 182 175 90 255 149 72 120 127 81 188 230 211 110 92539660-12ad-4c0d-9dea-43d836c92998 NA A279007 101 True False False 1 2426 2798.7500000000 89 2426 55 55 2798.2100000000 2799.2000000000 0.9900000000 617 425 0.7857142857 15 28 2798.7500000000 359.9616245675 55 100 2685.0909090909 False False 2494 1599 2995 2750 2450 2496 2236 594 3293 3716 2040 2650 1300 4690 446 3226 4251 1446 4883 1474 2443 3882 2481 2523 3554 3393 3976 3008 4440 1807 1120 3105 3881 2343 906 4248 3391 3925 2328 1985 2982 2932 3498 2358 2181 2985 2421 476 2414 2193 889 4220 4248 2969 1146 2427 2817.3800000000 89 2427 62 42 2815.9300000000 2818.9300000000 3.0000000000 620 3301 2.0000000000 1 1 2817.3800000000 100.0000000000 42 100 189.0238095238 False False 327 127 100 87 185 63 433 333 180 176 279 106 355 341 65 123 343 67 95 183 307 151 84 425 160 217 80 166 165 456 109 153 61 65 62 120 147 250 111 165 426 91 2428 2825.9100000000 89 2428 43 33 2824.8400000000 2826.9300000000 2.0900000000 625 11073 1.0000000000 1 1 2825.9100000000 100.0000000000 33 100 94.3939393939 False False 95 62 109 71 71 160 69 117 67 122 183 86 76 70 93 93 105 101 119 69 87 124 127 92 63 52 68 98 69 112 64 132 89 2429 2882.6800000000 89 2429 52 44 2881.7200000000 2883.6200000000 1.9000000000 641 12470 1.0000000000 1 1 2882.6800000000 100.0000000000 44 100 168.4318181818 False False 195 318 140 112 173 125 196 252 125 54 218 154 181 75 78 213 114 237 264 275 283 83 145 133 261 123 184 125 144 153 160 128 111 254 151 273 62 256 154 180 180 176 80 113 2430 2902.9800000000 89 2430 20 18 2902.2700000000 2903.6300000000 1.3600000000 644 8568 1.0000000000 1 1 2902.9800000000 100.0000000000 18 100 73.0555555555 False False 81 80 93 72 61 101 62 112 68 55 72 70 58 73 78 59 61 59 2431 2932.0800000000 89 2431 49 34 2930.6100000000 2933.4100000000 2.8000000000 649 4568 1.0000000000 1 1 2932.0800000000 100.0000000000 34 100 121.2647058823 False False 80 143 185 64 99 205 83 122 71 64 140 87 191 190 196 96 163 201 72 94 95 86 87 79 124 99 119 170 132 93 73 140 103 177 2432 3072.0500000000 89 2432 58 47 3070.9700000000 3073.0600000000 2.0900000000 670 2118 2.0000000000 1 1 3072.0500000000 100.0000000000 47 100 179.7446808510 False False 231 459 282 111 123 211 162 242 154 124 188 149 182 151 200 142 326 237 153 197 107 213 126 294 104 98 212 183 61 202 192 227 179 220 130 157 218 226 139 139 119 131 109 211 245 103 79 2433 3323.9100000000 89 2433 67 47 3323.0300000000 3325.1700000000 2.1400000000 754 2908 2.0000000000 1 1 3323.9100000000 100.0000000000 47 100 214.6382978723 False False 199 348 361 200 162 227 187 404 111 140 216 206 260 157 306 187 260 263 218 450 129 209 130 253 110 188 198 211 120 165 164 202 192 280 112 327 204 384 116 198 165 130 114 348 207 292 78 2434 956.5500000000 90 2434 52 46 955.5600000000 958.8000000000 3.2400000000 1 4809 0.8125000000 10 16 956.3600000000 349.0649717663 46 100 538.8478260869 False False 754 80 200 782 494 244 694 779 167 519 774 419 90 551 541 745 701 773 850 522 490 652 814 625 667 502 722 745 679 350 352 206 739 626 630 770 561 667 562 284 87 106 763 606 770 133 2435 964.8600000000 90 2435 56 50 964.4600000000 965.6600000000 1.2000000000 7 14997 1.0000000000 1 1 964.8600000000 100.0000000000 50 100 146.4800000000 False False 138 230 104 207 163 145 118 155 137 127 176 199 140 190 126 90 73 171 147 170 109 116 177 149 138 142 146 200 159 150 123 184 146 88 205 183 143 192 137 119 166 63 119 115 123 137 138 213 106 132 2436 969.6200000000 90 2436 56 55 969.3000000000 970.7100000000 1.4100000000 8 7285 1.0000000000 7 8 969.6200000000 148.7618008016 55 100 679.8181818181 False False 840 654 417 857 770 566 344 577 873 974 398 704 633 670 733 810 337 696 1040 273 782 782 816 752 764 781 812 788 821 623 452 810 810 774 738 613 388 441 824 758 877 828 825 715 780 748 528 533 232 281 694 865 759 872 358 2437 974.5500000000 90 2437 56 55 974.0600000000 975.7700000000 1.7100000000 9 3923 0.5000000000 5 8 974.4800000000 126.5151459891 55 100 390.5090909090 False False 451 386 265 473 438 235 273 384 490 480 360 486 397 375 455 364 223 399 374 245 519 427 443 442 436 435 410 388 543 327 325 421 508 420 533 339 339 174 463 417 464 452 516 384 411 354 341 267 223 236 385 510 453 335 285 2438 980.3000000000 90 2438 44 38 979.3700000000 981.3000000000 1.9300000000 9 3930 3.0000000000 1 1 980.3000000000 100.0000000000 38 100 461.6052631578 False False 714 291 602 416 258 602 517 576 542 429 335 314 578 635 629 422 668 556 627 482 493 624 499 546 215 414 561 462 607 353 202 461 98 162 511 528 312 300 2439 981.8900000000 90 2439 14 14 981.6800000000 982.4300000000 0.7500000000 9 3925 0.4285714285 3 7 980.6900000000 175.7743827025 14 100 484.1428571428 False False 722 384 421 596 565 542 636 527 469 552 377 558 104 325 2440 999.1900000000 90 2440 47 44 997.7500000000 1000.4000000000 2.6500000000 17 6208 1.0000000000 1 1 999.1900000000 100.0000000000 44 100 229.9545454545 False False 139 169 201 210 193 93 339 289 374 153 241 57 254 586 66 95 63 132 629 125 324 250 137 118 342 175 243 125 121 128 284 335 188 150 184 181 800 141 390 84 140 213 502 155 2441 1014.6100000000 90 2441 55 53 1014.0400000000 1015.7600000000 1.7200000000 24 13008 1.0000000000 1 1 1014.6100000000 100.0000000000 53 100 343.3396226415 False False 257 196 463 371 320 226 258 437 311 797 370 354 331 580 385 434 335 290 324 355 297 267 240 231 270 262 325 318 267 485 294 250 323 326 287 659 226 411 324 289 316 306 344 269 323 513 355 543 229 326 248 283 397 2442 1019.1600000000 90 2442 51 51 1018.1000000000 1020.5900000000 2.4900000000 24 6498 1.0000000000 3 5 1019.2300000000 282.4534402172 51 100 665.4705882352 False False 681 417 777 725 590 404 677 762 594 780 656 824 765 677 414 620 735 387 780 778 764 648 794 798 733 776 834 604 500 759 858 686 780 602 636 321 775 704 787 747 814 721 563 597 616 338 435 676 843 725 462 2443 1030.8600000000 90 2443 57 45 1030.0400000000 1031.5000000000 1.4600000000 29 10607 1.0000000000 1 1 1030.8600000000 100.0000000000 45 100 104.7555555555 False False 105 91 64 130 88 120 115 108 59 129 106 107 82 107 128 90 91 99 110 85 101 132 121 156 116 115 63 135 116 128 78 112 106 113 119 108 102 99 66 98 111 105 127 97 76 2444 1033.7100000000 90 2444 38 35 1033.3800000000 1034.3900000000 1.0100000000 30 12629 1.0000000000 1 1 1033.7100000000 100.0000000000 35 100 120.1428571428 False False 170 101 146 132 144 155 76 81 119 109 106 75 120 134 123 104 132 137 120 135 85 142 125 108 172 88 88 123 142 74 139 113 130 125 132 2445 1040.1600000000 90 2445 22 16 1039.5800000000 1040.8000000000 1.2200000000 32 8434 1.0000000000 1 1 1040.1600000000 100.0000000000 16 100 90.9375000000 False False 85 110 91 150 87 75 76 133 124 79 64 83 88 69 64 77 2446 1058.8000000000 90 2446 34 29 1058.1500000000 1060.0100000000 1.8600000000 38 9720 1.0000000000 1 1 1058.8000000000 100.0000000000 29 100 96.0344827586 False False 105 77 76 80 79 58 300 91 98 81 139 71 86 61 69 86 56 57 75 106 164 71 82 105 83 91 121 148 69 2447 1078.3000000000 90 2447 90 50 1076.8200000000 1079.7900000000 2.9700000000 46 6132 1.0000000000 1 1 1078.3000000000 100.0000000000 50 100 114.5000000000 False False 132 144 143 110 114 118 143 67 87 133 118 135 79 76 64 105 100 112 135 167 106 137 71 136 99 122 108 172 75 131 152 122 128 118 144 89 114 107 97 135 101 121 86 99 96 108 129 129 121 90 2448 1084.7800000000 90 2448 53 53 1084.2800000000 1086.0200000000 1.7400000000 48 3142 0.9545454545 9 22 1084.8000000000 649.3581820715 53 100 3317.7169811320 False False 3405 2262 5888 2739 2364 6137 4374 1535 2850 1923 4342 2052 1562 5346 3812 6221 2220 2019 3613 3746 3240 2578 2444 3797 2649 2644 2933 3195 1912 4452 2766 3029 2339 2573 5849 6219 6560 2619 2480 2655 2851 2645 1983 2371 4777 3015 3968 4079 2590 2751 3318 1976 4172 2449 1088.5100000000 90 2449 47 46 1087.8800000000 1089.7500000000 1.8700000000 48 4679 0.9333333333 7 15 1088.5000000000 516.0168392804 46 100 1270.6304347826 False False 1140 1919 1834 136 1677 1809 449 1856 1336 513 825 122 2007 2068 623 1503 1696 1844 862 1643 1813 1325 1782 1802 322 1627 1545 1969 1753 143 154 1467 1906 1361 1518 1480 2152 1592 763 443 80 1477 1180 881 1883 169 2450 1104.2200000000 90 2450 18 18 1103.8400000000 1104.5400000000 0.7000000000 56 4483 1.5000000000 1 2 1104.1600000000 104.0288839656 18 100 169.4444444444 False False 404 82 166 113 55 313 319 280 126 63 97 122 158 92 325 125 119 91 2451 1112.4700000000 90 2451 25 25 1111.7600000000 1113.7000000000 1.9400000000 59 8801 0.6666666666 3 6 1112.4600000000 212.6250842027 25 100 383.2800000000 False False 187 81 1014 101 523 1158 62 774 65 330 155 301 62 705 56 299 616 287 1180 143 286 85 191 826 95 2452 1123.8600000000 90 2452 52 43 1123.1100000000 1124.8200000000 1.7100000000 65 7907 1.0000000000 1 1 1123.8600000000 100.0000000000 43 100 126.2325581395 False False 181 115 168 115 120 98 253 138 157 72 120 69 132 186 150 144 76 101 152 170 79 103 120 161 115 139 102 175 72 112 138 112 139 99 107 205 139 110 123 124 111 57 69 0f3d1985-dba7-4525-92f5-cef822a2a08f NA114002 (classified unknown) A114002 101 True False False 1 2453 1131.0400000000 90 2453 55 52 1130.0600000000 1131.9700000000 1.9100000000 70 1857 0.6785714285 19 28 1131.1400000000 4994.2132853418 52 100 1682.6730769230 False False 208 3203 291 613 4242 2028 1728 116 1579 8112 1601 1166 2731 1406 1964 4145 1051 748 3821 825 98 394 340 697 73 1185 596 187 4401 548 998 1048 2728 4371 708 1847 630 295 822 941 1019 200 3298 1744 2054 2705 4815 641 1453 1119 466 3500 2454 1152.0300000000 90 2454 19 16 1151.3700000000 1152.8300000000 1.4600000000 74 3524 1.0000000000 1 1 1152.0300000000 100.0000000000 16 100 69.7500000000 False False 87 62 63 57 87 63 58 68 78 85 65 80 60 75 70 58 2455 1167.1400000000 90 2455 32 25 1166.3200000000 1168.4500000000 2.1300000000 80 6232 1.0000000000 1 1 1167.1400000000 100.0000000000 25 100 74.6400000000 False False 58 63 77 76 71 78 67 78 57 78 98 64 63 65 97 79 97 112 60 76 81 62 64 77 68 2456 1178.6900000000 90 2456 48 38 1177.9100000000 1180.0500000000 2.1400000000 86 13462 1.0000000000 1 1 1178.6900000000 100.0000000000 38 100 218.9473684210 False False 342 538 199 196 240 143 284 74 233 80 83 83 221 305 388 307 496 354 56 262 230 236 382 68 238 152 264 55 144 241 85 275 308 113 129 269 164 83 2457 1190.0600000000 90 2457 20 14 1189.4800000000 1190.6800000000 1.2000000000 89 14603 1.0000000000 1 1 1190.0600000000 100.0000000000 14 100 124.5714285714 False False 123 149 127 81 104 162 188 108 128 115 179 113 102 65 2458 1196.7200000000 90 2458 32 29 1195.9700000000 1197.5700000000 1.6000000000 91 3756 0.4000000000 5 10 1196.7400000000 341.5206090411 29 100 184.7586206896 False False 71 150 55 142 319 70 199 721 74 66 76 274 157 62 227 104 113 86 288 433 170 138 339 55 169 118 193 371 118 2459 1200.3000000000 90 2459 34 24 1199.6000000000 1200.9700000000 1.3700000000 93 11947 1.0000000000 1 2 1200.3800000000 118.9363362990 24 100 80.7500000000 False False 90 92 79 53 80 76 63 74 74 81 88 115 108 82 73 86 92 77 87 68 84 72 83 61 2460 1202.3700000000 90 2460 14 12 1201.7200000000 1202.6900000000 0.9700000000 94 8589 1.0000000000 1 1 1202.3700000000 100.0000000000 12 100 182.5000000000 False False 127 151 253 357 317 74 75 72 214 217 259 74 2461 1206.8400000000 90 2461 12 8 1206.3000000000 1207.1700000000 0.8700000000 95 9812 1.0000000000 1 1 1206.8400000000 100.0000000000 8 100 95.8750000000 False False 71 110 171 64 81 112 91 67 2462 1222.2000000000 90 2462 28 18 1221.4000000000 1223.4000000000 2.0000000000 103 5398 1.0000000000 1 1 1222.2000000000 100.0000000000 18 100 100.5000000000 False False 174 114 109 82 96 64 221 83 105 93 61 70 142 74 67 69 114 71 2463 1236.0900000000 90 2463 55 55 1235.4100000000 1236.8500000000 1.4400000000 108 1617 22.0000000000 1 1 1236.0900000000 100.0000000000 55 100 711.4727272727 False False 742 699 616 737 700 730 638 633 705 816 713 642 587 741 692 758 639 710 908 664 704 797 781 702 774 836 765 817 812 657 579 786 829 709 639 714 668 738 727 635 740 748 858 670 686 751 688 600 593 570 671 791 653 737 636 2464 1241.5500000000 90 2464 25 19 1240.6700000000 1242.0300000000 1.3600000000 110 3525 0.2000000000 10 15 1241.5500000000 209.2378220626 19 100 168.1052631578 False False 273 198 183 78 97 440 287 57 66 59 106 134 120 303 65 58 269 326 75 2465 1246.8000000000 90 2465 68 51 1246.0100000000 1247.7900000000 1.7800000000 113 15245 1.0000000000 1 1 1246.8000000000 100.0000000000 51 100 102.6862745098 False False 111 102 88 83 85 124 94 100 233 100 61 73 100 96 98 131 62 124 116 99 97 89 80 99 87 78 111 140 88 73 115 73 80 128 121 155 132 101 91 111 87 216 79 77 114 114 63 119 81 92 66 2466 1253.0900000000 90 2466 47 47 1252.4400000000 1253.5900000000 1.1500000000 114 4352 0.9122807017 31 57 1253.0500000000 765.0686582329 47 100 1829.9148936170 False False 1667 1142 2459 1863 1645 1674 2706 1344 790 2181 2247 1582 1710 1228 1903 1993 2835 2139 2645 865 2721 1708 2084 2334 2136 2027 2836 1846 1277 2258 1480 584 2322 1959 2766 2194 2183 708 2824 619 1425 1455 1308 2173 2048 934 1179 2467 1259.6700000000 90 2467 57 55 1259.2100000000 1260.0400000000 0.8300000000 118 7112 0.8000000000 5 5 1259.6000000000 100.0000000000 55 100 373.6181818181 False False 282 369 530 337 340 380 431 300 365 367 452 357 287 370 298 360 408 309 344 378 358 397 373 351 682 353 334 412 406 355 375 358 353 372 318 421 536 407 449 315 347 369 418 332 388 297 330 275 379 466 336 362 337 339 385 2468 1273.2500000000 90 2468 61 55 1272.5800000000 1273.9200000000 1.3400000000 121 5366 2.0000000000 1 1 1273.2500000000 100.0000000000 55 100 217.2909090909 False False 228 208 258 251 223 248 214 172 237 210 194 169 179 218 115 249 218 213 295 131 154 255 264 181 255 242 226 260 261 156 192 269 288 235 196 227 204 235 272 204 212 215 265 240 193 198 173 170 172 182 119 262 266 271 207 b821f6fc-012d-4267-abe2-aa1f36808c01 Isoleucine Acid (Amino) M000017 101 DL- C6H13NO2 InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) 443-79-8 ChEBI:24898 C16434 isoleucine e7d34507-1c6e-41b8-a15c-e1d1b456a852 Isoleucine (2TMS) A132002 101 C12H29NO2Si2 15985-01-0 True False False 1 2469 1285.9300000000 90 2469 13 12 1285.5200000000 1286.3700000000 0.8500000000 127 4304 1.0000000000 2 3 1285.9300000000 158.7397478264 12 100 107.0000000000 False False 59 173 100 80 124 122 137 54 106 96 103 130 2470 1290.0300000000 90 2470 29 25 1289.3700000000 1290.8000000000 1.4300000000 128 6350 1.0000000000 1 1 1290.0300000000 100.0000000000 25 100 72.8800000000 False False 53 115 65 94 63 74 82 58 59 82 88 56 89 88 63 57 72 64 72 85 67 86 63 53 74 2471 1296.3400000000 90 2471 22 21 1295.8900000000 1296.6800000000 0.7900000000 130 1989 1.5000000000 1 2 1296.3200000000 107.9702138931 21 100 172.7142857142 False False 99 419 105 246 60 58 437 473 81 111 70 203 78 174 90 128 188 63 82 277 185 2472 1309.2200000000 90 2472 8 7 1308.8300000000 1309.5200000000 0.6900000000 136 11480 1.0000000000 3 3 1309.2100000000 100.0000000000 7 100 83.4285714285 False False 115 70 110 66 65 70 88 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 2473 1319.1900000000 90 2473 51 48 1318.4300000000 1319.5200000000 1.0900000000 140 3075 0.9473684210 48 57 1319.2300000000 256.5491369314 48 100 493.6041666666 False False 123 255 120 556 414 404 679 447 502 523 467 506 614 419 599 622 152 524 551 616 708 528 494 744 506 448 481 740 499 291 533 134 752 271 641 568 641 434 671 556 581 594 449 223 399 606 642 466 2474 1323.1800000000 90 2474 47 29 1322.3700000000 1323.5700000000 1.2000000000 142 12080 1.0000000000 1 1 1323.1800000000 100.0000000000 29 100 91.0689655172 False False 129 86 100 88 87 123 81 92 100 89 73 64 109 121 78 94 66 100 85 98 72 108 71 93 91 97 94 72 80 2475 1350.1600000000 90 2475 49 47 1349.8400000000 1350.8900000000 1.0500000000 154 4219 0.4210526315 2 19 1350.0000000000 752.7179199329 47 100 332.3191489361 False False 165 303 535 160 202 526 726 255 236 105 533 273 1236 129 75 1224 173 227 300 550 94 229 182 355 233 485 200 242 106 225 485 242 375 197 163 240 206 442 222 111 826 823 190 253 251 89 220 2476 1370.6700000000 90 2476 50 43 1370.1800000000 1371.2000000000 1.0200000000 162 9348 1.0000000000 1 1 1370.6700000000 100.0000000000 43 100 90.8837209302 False False 118 70 88 108 107 71 82 58 99 118 97 99 88 110 93 76 87 78 76 102 82 106 75 85 86 84 75 64 122 62 94 88 112 130 60 70 83 84 114 113 124 88 82 2477 1374.0000000000 90 2477 17 14 1373.7700000000 1374.4800000000 0.7100000000 163 5638 1.0000000000 1 1 1374.0000000000 100.0000000000 14 100 68.0000000000 False False 58 68 58 78 85 87 74 56 74 59 67 61 54 73 2478 1390.2000000000 90 2478 48 48 1389.8900000000 1390.5000000000 0.6100000000 171 4967 9.0000000000 2 3 1390.2100000000 122.4779127031 48 100 496.2083333333 False False 294 654 456 390 509 399 369 334 654 785 406 418 304 631 858 496 476 463 380 821 850 773 634 358 423 428 638 400 513 372 332 306 635 546 496 363 450 382 803 572 497 362 387 338 446 472 564 381 2479 1405.6200000000 90 2479 9 8 1405.3300000000 1405.8500000000 0.5200000000 180 13573 1.0000000000 1 1 1405.6200000000 100.0000000000 8 100 78.6250000000 False False 59 76 70 79 95 89 57 104 2480 1411.0900000000 90 2480 48 48 1410.8300000000 1411.3400000000 0.5100000000 182 2895 14.0000000000 1 1 1411.0900000000 100.0000000000 48 100 716.5416666666 False False 444 655 857 544 568 791 651 464 930 1004 711 685 631 823 936 928 567 691 481 1238 1049 1103 933 503 548 768 1022 644 690 558 742 544 801 838 536 534 704 546 807 754 652 597 658 349 696 901 686 632 2481 1418.3900000000 90 2481 59 49 1417.7700000000 1419.0800000000 1.3100000000 187 11527 1.0000000000 1 1 1418.3900000000 100.0000000000 49 100 125.1632653061 False False 108 147 96 98 165 143 158 122 113 131 100 157 149 107 178 93 137 166 163 135 134 130 95 76 129 107 140 86 145 94 130 120 118 139 121 99 133 82 150 112 91 86 143 150 143 144 127 111 132 2482 1428.4000000000 90 2482 63 54 1427.7000000000 1428.9400000000 1.2400000000 192 12745 1.0000000000 1 1 1428.4000000000 100.0000000000 54 100 109.5925925925 False False 113 109 122 125 110 152 120 104 110 91 132 82 87 102 119 79 138 124 121 137 116 89 126 101 109 97 88 118 111 126 87 116 92 115 115 125 125 100 108 113 79 96 69 89 143 90 129 121 124 120 90 117 87 110 2483 1455.3800000000 90 2483 56 53 1454.9400000000 1455.8400000000 0.9000000000 202 8729 1.0000000000 1 1 1455.3800000000 100.0000000000 53 100 213.3962264150 False False 226 211 263 234 258 244 250 241 226 205 266 93 259 248 284 236 295 85 64 256 333 146 214 251 268 75 205 159 248 228 180 176 246 136 192 265 201 199 194 160 124 243 281 96 223 133 317 281 255 233 232 210 162 2484 1462.9300000000 90 2484 49 48 1462.3700000000 1463.2900000000 0.9200000000 206 1043 3.0000000000 1 1 1462.9300000000 100.0000000000 48 100 444.5416666666 False False 254 630 420 469 475 467 469 486 286 496 678 456 417 524 434 1057 224 431 497 785 608 607 400 459 305 494 329 406 306 321 374 227 377 290 359 525 350 386 441 815 169 481 438 351 590 353 320 302 2485 1470.0300000000 90 2485 9 8 1469.7100000000 1470.5100000000 0.8000000000 210 6449 1.0000000000 2 2 1470.4400000000 100.0000000000 8 100 64.8750000000 False False 72 89 58 67 54 57 66 56 2486 1475.7800000000 90 2486 49 48 1475.2900000000 1476.5400000000 1.2500000000 211 653 9.0000000000 1 1 1475.7800000000 100.0000000000 48 100 340.0625000000 False False 113 235 157 274 320 318 161 131 354 976 241 81 169 206 384 1071 264 165 233 145 232 889 216 431 339 241 137 376 221 289 286 84 915 445 342 194 253 152 946 209 753 239 269 97 264 369 850 287 2487 1481.1000000000 90 2487 33 26 1480.7400000000 1481.9800000000 1.2400000000 213 14203 1.0000000000 1 1 1481.1000000000 100.0000000000 26 100 70.9230769230 False False 59 80 61 75 63 89 81 98 68 66 76 70 52 62 65 93 64 63 81 71 84 66 69 64 69 55 2488 1500.0600000000 90 2488 67 47 1498.9800000000 1500.7300000000 1.7500000000 221 10331 1.0000000000 1 1 1500.0600000000 100.0000000000 47 100 93.8723404255 False False 107 109 106 105 68 68 81 66 82 141 108 111 91 132 99 95 126 67 63 70 72 131 115 85 106 61 70 105 89 72 103 110 97 117 81 99 95 70 112 114 83 66 108 81 76 117 82 2489 1515.2200000000 90 2489 29 25 1514.6700000000 1516.0100000000 1.3400000000 229 12135 1.0000000000 1 1 1515.2200000000 100.0000000000 25 100 82.5200000000 False False 67 87 87 66 70 87 123 92 57 98 71 112 66 69 77 65 70 114 77 129 68 69 60 88 94 2490 1521.8700000000 90 2490 59 43 1520.7600000000 1522.7300000000 1.9700000000 232 8137 1.0000000000 1 1 1521.8700000000 100.0000000000 43 100 106.7906976744 False False 107 317 134 74 104 119 140 73 123 101 144 72 97 185 76 132 73 74 83 98 127 75 79 76 196 75 54 124 91 75 101 111 108 118 119 77 112 90 144 107 59 72 76 2491 1527.4700000000 90 2491 51 47 1526.7400000000 1528.0800000000 1.3400000000 234 4196 18.0000000000 1 1 1527.4700000000 100.0000000000 47 100 406.1914893617 False False 243 273 145 548 508 318 196 359 576 748 335 377 78 685 891 171 252 344 222 605 446 574 364 414 241 545 280 618 212 386 149 245 565 655 315 525 255 858 475 418 197 180 227 377 516 844 336 2492 1530.9300000000 90 2492 15 15 1530.7000000000 1531.3100000000 0.6100000000 235 4564 0.4000000000 2 5 1530.8200000000 132.4654038917 15 100 95.9333333333 False False 52 255 83 63 87 82 148 65 137 56 105 76 83 60 87 2493 1543.1400000000 90 2493 57 49 1542.5500000000 1543.6800000000 1.1300000000 244 4989 2.0000000000 1 1 1543.1400000000 100.0000000000 49 100 118.7959183673 False False 131 200 109 120 137 130 101 126 72 105 115 109 115 90 116 125 131 162 130 99 107 175 111 93 149 84 84 157 108 100 98 82 97 154 98 102 95 109 103 250 138 136 97 85 125 99 120 137 105 2494 1561.9000000000 90 2494 34 25 1560.9500000000 1562.5600000000 1.6100000000 253 13645 1.0000000000 1 1 1561.9000000000 100.0000000000 25 100 85.2400000000 False False 108 120 92 83 69 112 87 110 79 73 75 64 63 73 112 60 64 61 82 77 89 103 90 117 68 2495 1570.4400000000 90 2495 48 48 1570.0700000000 1570.8300000000 0.7600000000 256 100 33.0000000000 1 1 1570.4400000000 100.0000000000 48 100 511.5833333333 False False 192 545 355 454 358 478 557 678 339 509 391 494 693 445 555 994 354 1104 847 519 474 867 489 378 557 674 411 1115 484 455 476 353 352 403 532 583 450 520 362 691 340 519 474 245 393 381 306 411 2496 1583.5400000000 90 2496 23 18 1583.0600000000 1584.0100000000 0.9500000000 262 2558 1.1428571428 7 7 1583.4700000000 100.0000000000 18 100 109.0555555555 False False 95 166 135 97 60 92 129 179 107 97 122 119 82 81 75 144 73 110 2497 1599.3900000000 90 2497 51 48 1598.7200000000 1599.8700000000 1.1500000000 272 3907 1.8000000000 2 5 1599.3900000000 131.0476142051 48 100 330.8541666666 False False 233 378 474 402 325 320 220 268 417 341 315 294 159 303 477 276 261 248 245 315 388 353 443 408 282 222 351 259 574 235 351 256 257 380 469 367 424 215 513 368 241 390 281 197 291 368 476 251 2498 1612.3200000000 90 2498 53 44 1611.5100000000 1612.6900000000 1.1800000000 276 345 0.2592592592 9 27 1612.3000000000 302.5081475211 44 100 141.6818181818 False False 69 177 113 58 156 226 154 91 101 154 67 302 104 107 320 83 59 59 185 238 70 165 151 83 117 153 92 63 172 397 131 87 136 115 123 81 87 122 284 249 97 226 80 130 2499 1631.4700000000 90 2499 52 46 1630.9500000000 1631.9200000000 0.9700000000 284 3046 0.2857142857 3 14 1631.5000000000 640.3793551917 46 100 307.2608695652 False False 171 365 293 355 64 318 531 97 390 549 486 132 351 203 177 339 442 366 72 68 371 268 234 262 375 326 191 141 473 265 79 289 186 415 151 132 445 476 745 725 362 432 320 103 77 522 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 2500 1665.0200000000 90 2500 48 48 1664.4100000000 1665.5900000000 1.1800000000 296 2415 0.8000000000 41 60 1665.0100000000 356.4910868649 48 100 931.5416666666 False False 227 479 1960 1099 717 1227 756 701 750 982 1131 820 1415 948 1190 1440 438 612 449 907 1368 614 1522 1511 783 699 1351 381 436 288 1570 239 1941 1400 865 973 1056 739 829 677 851 1369 1052 120 785 1469 1071 507 2501 1681.2400000000 90 2501 17 15 1680.6300000000 1681.6700000000 1.0400000000 304 1759 0.5000000000 11 12 1681.2500000000 109.8466787770 15 100 67.2000000000 False False 119 66 61 56 63 69 60 56 51 65 80 67 68 67 60 2502 1690.8200000000 90 2502 37 30 1690.4300000000 1691.7800000000 1.3500000000 309 14688 1.0000000000 1 1 1690.8200000000 100.0000000000 30 100 94.8000000000 False False 78 118 63 104 66 68 78 163 140 75 86 98 69 113 70 100 72 99 167 84 126 72 99 66 66 96 152 96 74 86 2503 1704.8500000000 90 2503 45 44 1704.3800000000 1705.1800000000 0.8000000000 318 10861 1.0000000000 1 1 1704.8500000000 100.0000000000 44 100 229.3636363636 False False 281 181 283 220 199 237 365 277 242 320 293 145 120 118 158 229 213 783 100 189 348 292 141 284 312 202 172 477 218 75 416 201 156 191 278 74 169 122 155 140 246 188 152 130 2504 1707.8500000000 90 2504 54 53 1707.1400000000 1708.3600000000 1.2200000000 319 12037 1.0000000000 1 1 1707.8500000000 100.0000000000 53 100 468.7358490566 False False 546 736 532 136 483 113 453 435 473 488 423 721 329 562 470 102 188 685 573 589 592 165 531 142 757 644 616 582 367 504 151 536 521 555 90 531 290 350 473 606 598 469 608 574 461 444 558 569 436 469 547 568 502 2505 1715.9100000000 90 2505 49 46 1715.4500000000 1716.2600000000 0.8100000000 322 3598 6.0000000000 1 1 1715.9100000000 100.0000000000 46 100 156.8695652173 False False 143 119 129 299 136 160 166 179 55 118 199 247 274 177 117 183 111 165 180 65 120 205 222 121 101 208 200 177 93 304 119 95 147 186 118 211 114 84 155 63 188 162 170 214 103 114 c58e0717-cc79-44c4-84ae-5874893a1364 NA A174005 101 True False False 1 2506 1720.4500000000 90 2506 48 48 1720.1700000000 1720.6000000000 0.4300000000 324 3107 0.6666666666 13 30 1720.4500000000 306.1757299985 48 100 518.5208333333 False False 677 375 745 384 606 504 618 871 476 135 738 619 455 433 272 322 615 606 568 1269 192 390 378 1112 715 451 560 992 336 643 646 513 259 609 359 552 426 651 273 501 285 324 476 106 663 469 288 432 2507 1736.6000000000 90 2507 55 42 1735.7900000000 1737.6400000000 1.8500000000 331 5341 1.0000000000 1 1 1736.6000000000 100.0000000000 42 100 99.7142857142 False False 100 74 106 172 60 120 75 132 65 113 149 147 79 66 136 104 141 111 56 53 81 153 132 90 71 117 140 90 55 164 79 58 111 87 65 82 92 74 88 103 116 81 2508 1745.4800000000 90 2508 55 51 1745.0700000000 1745.9200000000 0.8500000000 333 2246 2.2500000000 1 4 1745.4600000000 441.2723715789 51 100 1051.9411764705 False False 1307 778 1413 1059 1124 1096 1286 76 1770 68 1062 444 82 1348 1382 1068 925 800 922 1308 1276 1104 2618 513 696 888 2075 1428 926 1071 1685 922 1206 1521 1022 769 1538 1020 1106 930 1153 781 1093 702 789 947 337 1260 1209 870 876 2509 1753.4100000000 90 2509 17 14 1752.6800000000 1753.9500000000 1.2700000000 335 6566 1.0000000000 2 2 1753.2800000000 100.0000000000 14 100 80.5000000000 False False 72 95 68 87 96 53 64 102 157 59 68 56 68 82 2510 1756.8200000000 90 2510 46 41 1756.3200000000 1757.3000000000 0.9800000000 337 5604 0.7500000000 2 4 1756.7900000000 100.0000000000 41 100 199.4390243902 False False 229 225 172 259 166 193 249 241 182 312 298 174 242 158 286 208 141 176 263 171 181 200 310 151 186 302 266 89 164 208 139 199 168 210 63 191 197 97 203 199 109 2511 1767.9100000000 90 2511 45 34 1767.1700000000 1768.4500000000 1.2800000000 339 11327 1.0000000000 1 1 1767.9100000000 100.0000000000 34 100 148.6470588235 False False 115 105 113 257 113 167 172 171 227 216 157 202 97 196 131 131 127 173 98 158 193 134 187 106 107 181 100 142 118 146 147 126 134 107 2512 1774.7800000000 90 2512 50 48 1774.0700000000 1775.2700000000 1.2000000000 340 12697 1.0000000000 1 1 1774.7800000000 100.0000000000 48 100 270.2708333333 False False 419 172 405 251 269 309 326 414 165 105 343 307 283 199 217 162 299 325 310 393 138 229 251 466 360 262 300 490 159 362 347 391 179 282 262 244 171 350 200 259 192 163 271 56 246 265 139 266 2513 1789.5300000000 90 2513 54 48 1788.9200000000 1790.1900000000 1.2700000000 345 2708 2.0000000000 2 2 1789.5600000000 100.0000000000 48 100 325.6875000000 False False 109 155 92 362 250 418 343 352 322 439 299 392 380 424 460 344 87 276 317 372 512 312 384 232 364 274 394 328 445 133 360 130 475 351 403 302 340 271 455 350 395 250 287 110 345 443 470 325 2514 1799.8800000000 90 2514 8 8 1799.6300000000 1800.1300000000 0.5000000000 347 4262 1.0000000000 1 1 1799.8800000000 100.0000000000 8 100 118.8750000000 False False 58 141 118 115 162 73 156 128 2515 1802.2800000000 90 2515 55 47 1800.5200000000 1802.8900000000 2.3700000000 347 6468 1.0000000000 1 1 1802.2800000000 100.0000000000 47 100 406.8723404255 False False 171 434 530 436 286 242 577 830 83 479 483 193 446 822 384 593 152 237 86 708 251 634 509 317 387 617 209 459 279 398 156 680 388 399 221 452 163 754 325 545 194 165 355 255 672 808 359 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 2516 1811.6000000000 90 2516 48 48 1811.2800000000 1812.3700000000 1.0900000000 348 162 0.9237288135 29 118 1811.6000000000 2272.0100357221 48 100 17833.8333333333 False False 17121 16805 17221 15998 16934 16211 16790 17407 19591 22565 17266 15942 16790 16747 25819 16827 17246 16439 17446 16972 23494 17606 19490 17593 16160 15749 17252 16613 16800 16711 16107 16873 21943 17396 18186 17035 17493 17587 21923 17121 18382 16105 17166 17159 17437 18683 19724 18099 2517 1815.6500000000 90 2517 33 32 1814.8100000000 1816.7600000000 1.9500000000 348 313 17.0000000000 1 1 1815.6500000000 100.0000000000 32 100 11576.2187500000 False False 12962 3395 12620 10137 11022 4489 12841 14750 12626 10179 12199 15468 70 11633 15770 15179 15397 15887 11936 11250 8953 12065 11152 10170 11936 12018 13088 14393 10118 12482 13702 10552 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 2518 1839.7200000000 90 2518 48 48 1839.2200000000 1840.3700000000 1.1500000000 358 1898 0.7540983606 36 61 1839.8300000000 388.4158473802 48 100 1320.7291666666 False False 1136 2024 1266 1026 1273 1570 1355 1154 561 1204 1932 1481 1732 1456 1104 1577 1425 1454 1349 1107 995 1807 1590 2397 1148 1230 1363 1626 1136 1349 1388 829 1041 1089 1422 1640 1507 946 752 1586 782 1245 1798 390 1387 1860 846 1060 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 2519 1848.4600000000 90 2519 48 48 1848.0500000000 1848.8100000000 0.7600000000 362 2151 0.8630136986 42 73 1848.4500000000 269.6722843932 48 100 806.9166666666 False False 1208 2661 1217 438 388 528 264 616 356 1015 404 274 799 849 695 663 4939 1064 453 581 1192 616 565 667 489 454 686 963 194 1205 414 1087 1243 437 545 632 565 429 1121 561 680 728 380 841 497 670 848 611 2520 1854.5500000000 90 2520 51 46 1853.8000000000 1855.1400000000 1.3400000000 365 2288 0.4000000000 9 10 1854.5200000000 139.1495927323 46 100 260.6739130434 False False 222 421 272 331 322 252 353 306 191 86 457 375 318 212 130 392 249 338 167 83 403 239 286 296 354 261 259 311 221 359 171 326 203 278 255 346 54 337 76 280 416 224 206 165 91 97 2521 1857.5200000000 90 2521 38 36 1856.5700000000 1858.2700000000 1.7000000000 365 9451 1.0000000000 1 1 1857.5200000000 100.0000000000 36 100 359.7777777777 False False 251 432 329 91 105 74 381 82 106 407 81 3570 411 306 877 115 80 62 179 422 297 93 523 877 58 71 119 796 107 222 72 178 61 346 482 289 2522 1866.3500000000 90 2522 61 47 1865.6000000000 1867.0000000000 1.4000000000 370 5559 1.0000000000 1 1 1866.3500000000 100.0000000000 47 100 141.7446808510 False False 87 175 121 78 146 190 147 168 88 166 184 103 174 130 197 141 149 143 115 170 129 177 146 293 104 146 114 162 80 113 144 59 154 123 121 175 174 142 89 138 91 121 130 228 213 142 82 2523 1874.6000000000 90 2523 50 48 1874.1600000000 1875.0300000000 0.8700000000 372 763 3.0000000000 2 2 1874.6600000000 100.0000000000 48 100 494.2083333333 False False 833 1613 760 296 195 292 234 415 141 411 215 192 393 358 386 298 2934 1646 288 178 625 271 320 643 208 266 406 1198 167 703 181 702 640 215 335 376 264 261 547 263 339 373 196 733 304 390 409 309 2524 1883.2200000000 90 2524 19 16 1882.5400000000 1883.8800000000 1.3400000000 373 13471 1.0000000000 1 1 1883.2200000000 100.0000000000 16 100 81.5000000000 False False 78 108 74 94 61 86 60 66 67 98 75 91 60 133 66 87 2525 1895.4300000000 90 2525 30 28 1894.9600000000 1896.0400000000 1.0800000000 380 580 0.4444444444 2 9 1895.4400000000 184.1796551948 28 100 130.5714285714 False False 154 314 128 84 80 80 76 88 75 554 261 66 91 92 71 83 245 135 142 133 76 80 75 60 107 180 63 63 2526 1901.2600000000 90 2526 103 55 1899.4600000000 1902.2900000000 2.8300000000 382 11420 1.0000000000 1 1 1901.2600000000 100.0000000000 55 100 177.7454545454 False False 175 307 140 131 176 174 159 86 102 164 146 174 100 246 135 133 152 152 182 157 181 183 195 193 512 241 196 205 253 246 191 200 192 122 144 189 145 147 164 181 170 155 204 115 222 138 118 104 245 200 143 166 209 101 215 2527 1912.6300000000 90 2527 41 33 1911.7500000000 1913.4600000000 1.7100000000 386 12786 1.0000000000 1 1 1912.6300000000 100.0000000000 33 100 103.8484848484 False False 94 108 114 124 121 89 62 78 109 116 195 147 98 91 115 71 131 83 116 68 98 85 128 89 76 82 114 122 84 136 75 101 107 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 2528 1916.3000000000 90 2528 14 14 1916.0300000000 1916.4900000000 0.4600000000 387 2723 0.2093023255 13 86 1916.2800000000 740.1269395153 14 100 582.3571428571 False False 1391 585 67 943 368 456 299 351 1046 1126 313 232 885 91 79a3773a-2d31-4e93-810d-9f040895a4ab NA A194006 101 True False False 1 2529 1929.8700000000 90 2529 49 48 1929.3300000000 1930.3300000000 1.0000000000 391 3215 0.8571428571 18 21 1929.7900000000 164.8520425234 48 100 556.9166666666 False False 364 710 390 533 664 479 536 430 484 656 621 464 620 656 600 605 418 404 515 978 655 576 687 690 626 576 561 516 616 550 519 316 577 366 746 481 629 412 571 614 545 635 736 136 551 700 496 522 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 2530 1939.9200000000 90 2530 48 48 1939.2600000000 1940.4600000000 1.2000000000 397 1378 0.7956204379 43 137 1939.9200000000 2323.9211797761 48 100 11668.2500000000 False False 14047 19746 10242 9223 12053 11020 15329 16606 6307 3866 12829 11172 16118 8996 3329 21271 10250 19050 19082 22445 3943 20384 6915 12694 13704 18535 7882 18986 8938 12178 9418 11953 3329 8111 9763 15140 8855 16213 3334 18184 2644 10757 11938 11380 12771 7181 2624 9341 2531 1944.1000000000 90 2531 13 11 1943.4700000000 1944.4800000000 1.0100000000 398 13034 1.0000000000 1 1 1944.1000000000 100.0000000000 11 100 122.7272727272 False False 63 157 62 149 58 147 67 249 181 100 117 2532 1954.3300000000 90 2532 73 41 1952.8000000000 1955.3900000000 2.5900000000 400 14357 1.0000000000 1 1 1954.3300000000 100.0000000000 41 100 80.1951219512 False False 76 96 85 81 63 63 54 65 62 96 101 88 88 79 76 85 66 64 76 186 92 82 79 72 74 54 70 92 58 90 103 77 79 60 107 75 56 67 79 114 58 2533 1977.2000000000 90 2533 65 46 1976.3900000000 1977.8800000000 1.4900000000 407 150 2.0000000000 1 1 1977.2000000000 100.0000000000 46 100 99.0000000000 False False 76 150 73 96 93 97 98 101 70 134 129 112 133 79 108 132 69 104 80 51 122 122 113 135 105 118 100 106 84 71 81 75 68 88 97 105 88 105 127 98 99 110 81 99 87 85 2534 1986.7200000000 90 2534 59 48 1985.7100000000 1987.4400000000 1.7300000000 411 702 1.6000000000 2 5 1986.6700000000 175.3714775220 48 100 215.1250000000 False False 257 549 275 178 220 204 242 303 121 99 240 85 138 282 109 71 376 258 357 364 397 78 342 132 255 209 316 175 314 149 245 187 273 67 136 178 256 158 232 73 324 67 168 194 214 172 140 147 2535 1997.3400000000 90 2535 54 48 1996.7500000000 1998.0800000000 1.3300000000 413 532 9.0000000000 1 1 1997.3400000000 100.0000000000 48 100 233.6666666666 False False 397 585 415 163 217 200 272 242 93 186 297 204 223 141 232 285 423 207 240 90 204 375 230 248 179 263 207 317 210 258 203 224 194 154 208 227 187 175 187 212 139 209 224 359 219 175 148 169 2536 2044.3600000000 90 2536 20 13 2043.3100000000 2044.8300000000 1.5200000000 429 3730 0.6666666666 9 9 2044.2700000000 100.0000000000 13 100 70.1538461538 False False 61 58 97 81 58 125 62 61 59 63 54 66 67 2537 2070.7800000000 90 2537 50 48 2070.1600000000 2071.2600000000 1.1000000000 438 2822 13.3333333333 3 3 2070.7800000000 100.0000000000 48 100 242.4166666666 False False 220 458 244 267 264 252 278 280 167 252 233 209 293 254 157 340 223 266 263 296 165 305 242 330 230 255 259 269 262 187 224 214 172 209 235 265 209 236 194 338 142 269 210 189 225 218 158 209 2538 2078.5100000000 90 2538 48 47 2078.0200000000 2079.2000000000 1.1800000000 441 4045 84.0000000000 1 1 2078.5100000000 100.0000000000 47 100 596.6595744680 False False 376 719 544 593 520 797 656 555 481 557 543 724 651 509 844 345 693 739 826 523 733 463 704 748 768 513 861 608 438 542 350 511 536 594 665 723 644 428 806 407 625 593 335 537 626 350 740 2539 2090.0100000000 90 2539 51 48 2089.5200000000 2090.5700000000 1.0500000000 445 871 18.0000000000 1 1 2090.0100000000 100.0000000000 48 100 315.5000000000 False False 418 880 450 279 306 320 322 311 177 314 348 301 332 270 290 357 495 338 340 210 262 353 269 357 249 314 260 349 232 404 228 441 278 212 315 284 303 292 289 355 195 325 318 179 269 249 228 277 2540 2096.9000000000 90 2540 46 33 2095.8600000000 2097.9500000000 2.0900000000 446 14728 1.0000000000 1 1 2096.9000000000 100.0000000000 33 100 80.7878787878 False False 110 104 75 93 68 80 80 66 96 79 65 53 96 73 86 64 92 88 107 78 68 87 101 62 88 69 70 106 79 59 92 59 73 2541 2130.1200000000 90 2541 55 48 2129.5300000000 2130.7700000000 1.2400000000 456 11062 1.0000000000 1 1 2130.1200000000 100.0000000000 48 100 109.7500000000 False False 133 107 120 107 120 105 101 101 109 110 123 113 119 104 98 135 123 108 115 131 117 134 119 95 84 127 125 111 101 91 99 114 87 93 123 125 111 121 108 112 85 124 78 84 124 87 98 109 2542 2136.8200000000 90 2542 48 48 2136.2400000000 2137.3200000000 1.0800000000 457 1624 0.9180327868 60 61 2136.8000000000 104.4719271470 48 100 4910.8125000000 False False 5136 3514 4912 5326 5077 5194 4780 4822 4758 4997 4967 5266 4663 5047 4997 4373 4968 5251 4633 4569 5086 4995 5352 4804 5161 4837 4551 4912 4946 4473 5172 5446 4913 5199 5253 5558 5129 5009 4888 4318 3384 5158 4696 4647 5317 5388 5003 4874 2543 2138.3400000000 90 2543 7 7 2138.0300000000 2138.5500000000 0.5200000000 458 4915 2.0000000000 1 1 2138.3400000000 100.0000000000 7 100 3681.0000000000 False False 3175 4332 3066 4288 3640 4243 3023 2544 2200.0000000000 90 2544 65 54 2199.2600000000 2200.8000000000 1.5400000000 475 9992 1.0000000000 1 1 2200.0000000000 100.0000000000 54 100 120.2592592592 False False 128 104 118 143 158 150 78 135 98 136 133 84 118 100 83 130 109 113 122 131 124 164 157 128 112 133 123 122 108 73 128 105 158 142 138 124 126 138 139 104 120 117 106 116 89 106 85 128 137 152 90 114 128 89 2545 2206.7900000000 90 2545 39 32 2206.0700000000 2207.4200000000 1.3500000000 476 5746 1.0000000000 2 2 2206.7900000000 100.0000000000 32 100 126.0000000000 False False 118 124 164 151 130 81 123 95 152 55 108 156 137 159 104 133 121 120 125 155 128 148 159 132 93 132 136 62 72 159 162 138 4096305e-227b-4c61-950f-5e1837169053 NA A225003 101 True False False 1 2546 2243.3300000000 90 2546 46 46 2242.8900000000 2243.6800000000 0.7900000000 483 3304 0.9158878504 47 107 2243.3900000000 661.6288445814 46 100 2803.5000000000 False False 2590 3678 2511 2646 2660 2767 3515 2315 3379 2899 2381 2703 2720 3055 3658 2788 3449 3310 3466 3877 3244 2981 2110 3013 2979 2545 2755 2219 2677 2087 2661 2805 2607 2762 2558 2831 2910 3371 1728 2283 2568 2342 2666 2921 2936 2035 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 2547 2278.1400000000 90 2547 49 49 2277.5900000000 2278.8300000000 1.2400000000 492 1494 0.8173913043 71 115 2278.2100000000 765.8231238269 49 100 4463.4081632653 False False 3707 4234 4560 4312 4915 4150 4926 4791 4625 4813 5090 4957 4783 4844 3911 4809 4980 5039 4693 4827 3760 4941 4712 4805 4762 4991 4628 5474 4615 3565 5107 3828 3930 4484 4576 4713 5086 4661 3806 5265 2894 73 4167 4948 3535 4692 5218 3891 4614 2548 2283.8200000000 90 2548 48 48 2283.2100000000 2284.7400000000 1.5300000000 493 2533 4.3333333333 1 3 2283.8200000000 138.5845521639 48 100 429.8333333333 False False 369 697 378 421 429 494 522 478 373 431 501 399 473 409 372 527 460 542 466 678 335 569 390 526 339 478 356 493 385 267 434 385 335 343 418 493 491 395 321 579 70 497 467 357 422 425 343 300 2549 2326.5500000000 90 2549 44 38 2325.7000000000 2327.5200000000 1.8200000000 505 1 0.2857142857 8 35 2326.5300000000 359.3640141363 38 100 188.3947368421 False False 251 200 65 202 75 517 302 196 118 517 86 320 256 83 94 366 98 95 155 138 102 417 98 252 51 212 110 443 86 92 80 55 162 224 81 130 376 54 2550 2351.7600000000 90 2550 62 45 2350.4700000000 2352.5700000000 2.1000000000 514 3675 6.0000000000 1 1 2351.7600000000 100.0000000000 45 100 133.2666666666 False False 225 364 282 102 153 85 71 123 84 88 156 111 132 103 63 139 289 76 152 79 118 178 127 198 99 149 97 130 159 94 187 117 89 83 101 104 102 106 97 138 118 198 149 80 102 2551 2400.7400000000 90 2551 17 13 2400.0000000000 2401.4600000000 1.4600000000 525 3534 1.0000000000 2 2 2400.8100000000 100.0000000000 13 100 69.6923076923 False False 88 69 64 64 57 80 116 64 60 54 68 58 64 2552 2616.6100000000 90 2552 47 47 2615.9800000000 2617.0900000000 1.1100000000 569 1266 25.0000000000 1 1 2616.6100000000 100.0000000000 47 100 2260.3191489361 False False 2044 2032 2105 1943 2516 1943 2058 2207 2718 2656 1983 2372 2199 2510 2855 2177 2170 2198 2117 2210 2501 2202 2477 2159 2029 2161 2286 2219 2510 2224 1937 2146 2447 2505 2027 2194 1961 2176 2579 2190 2132 2540 2211 2138 2237 2559 2475 2553 2620.2900000000 90 2553 27 27 2619.1700000000 2620.9000000000 1.7300000000 569 6551 1.0000000000 1 1 2620.2900000000 100.0000000000 27 100 1649.5555555555 False False 501 1878 1813 2016 2382 2216 1717 1773 1757 2652 249 2201 1887 1373 1837 802 375 2091 1942 742 1884 2123 2046 778 1244 2345 1914 2554 2621.6600000000 90 2554 18 18 2621.3400000000 2622.4700000000 1.1300000000 569 1110 0.8181818181 32 44 2621.6300000000 292.1055902963 18 100 2133.7777777777 False False 912 2337 2312 2139 2490 461 2225 2168 2585 2376 2427 2018 2496 2115 2221 2524 2297 2305 2555 2657.1200000000 90 2555 8 8 2656.7600000000 2657.5900000000 0.8300000000 580 14859 1.0000000000 1 1 2657.1200000000 100.0000000000 8 100 61.8750000000 False False 52 55 65 60 77 59 61 66 2556 2698.0200000000 90 2556 14 10 2697.5000000000 2698.5700000000 1.0700000000 593 11216 1.0000000000 1 1 2698.0200000000 100.0000000000 10 100 70.0000000000 False False 68 67 72 58 72 69 68 78 70 78 2557 2719.8800000000 90 2557 18 18 2719.3600000000 2720.4000000000 1.0400000000 598 966 0.4210526315 9 19 2720.0100000000 102.9399376538 18 100 69.8333333333 False False 65 72 53 76 67 63 62 58 69 63 66 76 118 68 53 74 77 77 2558 2731.2900000000 90 2558 57 39 2730.3600000000 2732.6800000000 2.3200000000 600 2467 2.0000000000 1 1 2731.2900000000 100.0000000000 39 100 97.4102564102 False False 91 156 110 74 96 89 74 145 119 79 129 69 113 116 130 127 147 152 65 83 72 112 62 69 93 87 118 55 62 67 116 61 119 115 68 144 76 64 75 2559 2798.6700000000 90 2559 56 55 2798.0400000000 2799.2000000000 1.1600000000 617 436 5.0000000000 1 2 2798.7100000000 110.8793421611 55 100 987.7818181818 False False 977 740 1175 1026 851 1024 911 211 1117 1147 763 977 450 1652 189 1225 1667 557 1762 492 862 1418 1072 1015 1321 1375 1382 977 1485 706 448 1033 1480 922 334 1425 1179 1325 744 773 1169 1079 1326 908 764 1095 966 172 983 836 335 1455 1327 1178 546 2560 2817.8100000000 90 2560 10 10 2817.5200000000 2818.1900000000 0.6700000000 620 3286 0.1666666666 18 18 2817.4400000000 100.0000000000 10 100 71.7000000000 False False 58 52 76 83 63 53 69 71 83 109 2561 956.5400000000 91 2561 20 19 956.1500000000 957.0500000000 0.9000000000 1 7161 1.0000000000 1 1 956.5400000000 100.0000000000 19 100 241.4210526315 False False 236 259 283 296 265 110 280 352 137 255 319 210 127 231 308 326 205 243 145 2562 958.4200000000 91 2562 16 15 957.5100000000 958.9700000000 1.4600000000 3 5812 3.5000000000 2 2 958.4600000000 100.0000000000 15 100 255.6666666666 False False 98 281 286 339 368 173 245 280 391 275 339 317 311 73 59 2563 964.9600000000 91 2563 57 51 964.5500000000 965.7800000000 1.2300000000 7 14784 1.0000000000 1 1 964.9600000000 100.0000000000 51 100 201.9019607843 False False 141 182 148 255 265 234 174 73 241 215 171 233 100 237 194 249 194 155 222 194 211 207 196 200 192 219 235 251 236 200 241 185 250 128 146 294 295 229 268 191 218 230 85 215 141 165 157 204 259 168 204 2564 969.6000000000 91 2564 60 55 969.0500000000 970.6000000000 1.5500000000 8 7287 4.0000000000 1 1 969.6000000000 100.0000000000 55 100 214.7636363636 False False 277 231 107 244 264 154 87 183 263 331 114 232 197 224 216 270 113 225 323 72 256 243 238 228 161 261 269 222 258 204 138 260 265 255 212 175 144 160 273 256 281 303 243 206 254 246 177 158 61 83 206 291 272 291 135 2565 974.4000000000 91 2565 53 49 973.9000000000 974.9300000000 1.0300000000 9 3923 0.5000000000 7 8 974.4800000000 100.0000000000 49 100 318.8163265306 False False 321 300 206 349 380 179 269 377 410 282 370 346 323 331 271 326 315 385 390 351 395 343 319 330 335 395 294 215 323 360 317 413 267 115 367 349 382 357 360 332 327 313 261 218 150 276 407 358 263 2566 975.5200000000 91 2566 12 10 975.2500000000 975.8800000000 0.6300000000 9 10021 1.0000000000 1 1 975.5200000000 100.0000000000 10 100 180.2000000000 False False 132 191 172 167 229 203 140 179 169 220 2567 980.2600000000 91 2567 62 50 979.0100000000 982.4900000000 3.4800000000 9 8771 1.0000000000 1 1 980.2600000000 100.0000000000 50 100 286.5800000000 False False 446 379 147 345 126 283 315 454 134 403 432 162 235 72 209 293 159 105 394 452 322 457 322 248 263 470 244 239 349 404 201 337 407 277 223 342 130 341 267 439 285 326 160 302 114 150 392 417 253 103 2568 999.5400000000 91 2568 61 51 997.6900000000 1000.7500000000 3.0600000000 17 4263 1.0000000000 1 1 999.5400000000 100.0000000000 51 100 137.7450980392 False False 89 112 153 164 75 106 96 189 80 203 212 107 108 89 127 69 176 234 73 95 134 85 302 104 182 132 121 165 211 131 166 151 58 113 108 178 149 84 92 112 435 125 58 225 101 62 142 78 110 239 115 2569 1014.5700000000 91 2569 69 52 1013.9500000000 1015.6600000000 1.7100000000 24 14404 1.0000000000 1 1 1014.5700000000 100.0000000000 52 100 146.4807692307 False False 101 75 204 168 151 101 110 201 137 367 129 169 162 252 154 169 137 126 140 130 95 107 87 136 87 128 105 105 213 104 103 140 133 113 307 69 179 148 101 150 126 116 106 147 287 168 225 69 135 145 94 206 2570 1019.0300000000 91 2570 58 52 1017.9600000000 1020.8400000000 2.8800000000 24 6497 1.5000000000 2 2 1019.1200000000 100.0000000000 52 100 248.7115384615 False False 221 181 269 275 183 131 256 289 309 208 270 250 295 280 269 181 235 259 114 248 312 280 175 307 294 271 315 326 172 183 298 308 279 191 272 219 117 260 254 307 258 300 266 244 272 208 236 221 282 317 265 201 2571 1031.3100000000 91 2571 61 50 1030.6100000000 1031.9600000000 1.3500000000 29 11585 1.0000000000 2 2 1031.3600000000 100.0000000000 50 100 162.3800000000 False False 167 249 75 232 180 120 61 89 151 84 86 274 87 183 79 201 119 215 230 66 105 174 204 168 107 248 180 236 185 198 238 185 237 180 125 104 129 206 195 223 150 181 205 144 66 117 186 233 141 121 2572 1045.0100000000 91 2572 19 19 1044.6100000000 1045.3500000000 0.7400000000 33 3816 0.7500000000 4 4 1044.9100000000 100.0000000000 19 100 103.4736842105 False False 110 59 134 63 147 147 135 138 66 127 126 101 110 68 104 120 60 72 79 2573 1049.9900000000 91 2573 53 42 1048.9500000000 1050.9800000000 2.0300000000 36 9488 1.0000000000 1 1 1049.9900000000 100.0000000000 42 100 108.0714285714 False False 149 85 123 84 84 104 116 53 89 84 117 89 149 62 84 105 146 132 110 110 135 138 153 68 157 133 104 85 124 68 84 107 89 157 117 112 68 80 115 103 114 153 2574 1059.0100000000 91 2574 20 15 1058.2400000000 1059.7900000000 1.5500000000 38 8205 1.0000000000 1 1 1059.0100000000 100.0000000000 15 100 75.8000000000 False False 66 59 68 73 123 90 82 64 64 66 103 62 68 74 75 2575 1084.8700000000 91 2575 53 53 1084.1100000000 1086.2500000000 2.1400000000 48 6518 1.0000000000 1 1 1084.8700000000 100.0000000000 53 100 485.9622641509 False False 506 327 904 456 320 711 558 182 440 248 498 311 197 764 572 736 377 352 516 500 826 410 355 534 423 392 445 519 356 587 405 496 385 444 713 905 855 391 380 439 438 396 270 402 611 462 637 593 406 385 488 324 609 2576 1088.2700000000 91 2576 30 28 1087.5800000000 1088.6400000000 1.0600000000 48 4678 3.0000000000 2 2 1088.3300000000 100.0000000000 28 100 181.3214285714 False False 123 243 225 224 244 264 202 76 103 248 163 186 116 229 220 173 193 197 197 171 172 196 177 104 73 169 130 259 2577 1089.2200000000 91 2577 15 14 1089.0900000000 1089.6400000000 0.5500000000 48 4687 9.0000000000 1 1 1089.2200000000 100.0000000000 14 100 207.1428571428 False False 222 80 241 265 112 253 246 278 218 240 264 192 76 213 2578 1104.3300000000 91 2578 13 10 1103.7700000000 1104.6400000000 0.8700000000 56 4479 2.2500000000 4 4 1104.2400000000 100.0000000000 10 100 117.8000000000 False False 175 128 205 141 86 83 139 56 79 86 2579 1112.1800000000 91 2579 21 17 1111.3400000000 1113.4700000000 2.1300000000 59 8802 1.5000000000 1 2 1112.3800000000 111.8525453172 17 100 174.1764705882 False False 65 339 148 386 238 114 63 100 212 116 198 102 364 94 61 52 309 2580 1123.9000000000 91 2580 15 14 1123.1200000000 1124.5900000000 1.4700000000 65 11443 1.0000000000 1 1 1123.9000000000 100.0000000000 14 100 65.0714285714 False False 52 61 110 55 53 69 59 67 60 83 59 71 59 53 2581 1127.7400000000 91 2581 12 11 1127.3900000000 1128.2700000000 0.8800000000 69 10192 1.0000000000 1 1 1127.7400000000 100.0000000000 11 100 81.4545454545 False False 75 60 89 92 79 111 71 78 74 96 71 2582 1131.2200000000 91 2582 52 49 1130.1900000000 1132.2900000000 2.1000000000 70 1874 9.0000000000 1 1 1131.2200000000 100.0000000000 49 100 972.3469387755 False False 127 1776 226 334 2226 1083 997 883 4238 878 743 1508 819 1102 2034 599 449 2029 469 272 175 362 577 335 192 2243 352 534 620 1331 2240 199 1128 376 108 430 538 587 125 1951 1021 1166 1608 2545 359 802 712 234 2003 3762963d-6c2a-4bff-ad94-3180e51bca68 Benzyl Alcohole Alcohol (Aromatic) M000422 101 C7H8O InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 100-51-6 ChEBI:17987 C00556 benzylalcohol 2d367f6b-d827-4ab7-8bda-5c6c7315af7f Benzylalcohol (1TMS) A115003 101 C10H16OSi 14642-79-6 True False False 1 2583 1152.9000000000 91 2583 60 55 1152.3600000000 1153.4300000000 1.0700000000 74 7324 1.0000000000 1 3 1152.9000000000 190.6178174414 55 100 763.3636363636 False False 1248 629 309 1773 549 371 372 635 795 914 302 623 467 1158 818 1425 1011 611 988 383 636 1136 898 640 278 1456 1559 2005 440 464 196 1350 1241 697 625 786 1195 766 516 606 1285 1252 965 558 521 368 248 227 268 262 599 656 897 807 201 2584 1168.7200000000 91 2584 27 24 1168.0100000000 1169.3700000000 1.3600000000 80 4546 3.0000000000 1 1 1168.7200000000 100.0000000000 24 100 97.0833333333 False False 61 68 82 52 135 124 167 89 81 94 75 89 88 120 137 119 87 81 135 94 90 71 83 108 2585 1176.7100000000 91 2585 9 8 1176.3300000000 1177.1200000000 0.7900000000 85 13105 1.0000000000 1 1 1176.7100000000 100.0000000000 8 100 90.6250000000 False False 108 97 73 60 65 102 128 92 2586 1178.5300000000 91 2586 37 34 1177.6900000000 1179.0100000000 1.3200000000 86 3777 3.0000000000 2 2 1178.5600000000 100.0000000000 34 100 515.8529411764 False False 871 548 367 493 146 336 696 444 207 242 580 888 1146 769 1350 1000 72 542 478 612 957 84 533 286 619 205 663 186 731 593 223 183 356 133 2587 1189.2900000000 91 2587 9 7 1188.8700000000 1189.9300000000 1.0600000000 89 10389 1.0000000000 1 1 1189.2900000000 100.0000000000 7 100 72.2857142857 False False 80 84 89 65 72 59 57 2588 1196.3600000000 91 2588 59 43 1194.9800000000 1197.4000000000 2.4200000000 91 9543 1.0000000000 1 1 1196.3600000000 100.0000000000 43 100 187.9534883720 False False 59 84 93 71 197 100 73 187 381 92 112 131 218 845 115 65 111 110 378 85 238 72 80 84 282 145 135 128 69 404 640 186 73 173 83 407 168 66 104 179 306 436 117 2589 1200.1100000000 91 2589 57 55 1199.7700000000 1200.3800000000 0.6100000000 93 8269 1.0000000000 1 1 1200.1100000000 100.0000000000 55 100 272.5636363636 False False 332 326 280 311 259 220 214 434 293 235 258 140 416 290 260 268 198 158 223 187 317 334 339 284 320 235 319 254 308 313 269 244 317 211 303 275 288 193 203 225 295 274 342 167 278 282 360 416 192 208 287 280 247 237 273 2590 1236.1000000000 91 2590 55 55 1235.4000000000 1236.9700000000 1.5700000000 108 1613 11.5000000000 1 2 1236.1000000000 193.7240124075 55 100 422.2727272727 False False 475 399 377 441 406 444 358 293 435 509 409 418 337 500 385 416 349 389 496 413 427 450 473 371 509 497 436 475 452 406 370 484 460 432 384 430 474 455 418 389 462 420 463 401 426 483 413 368 336 332 440 436 442 428 334 2591 1241.3400000000 91 2591 10 7 1240.9600000000 1241.6600000000 0.7000000000 110 3526 0.4000000000 5 5 1241.3500000000 100.0000000000 7 100 87.0000000000 False False 75 81 121 82 92 75 83 2592 1248.9300000000 91 2592 7 7 1248.6400000000 1249.2800000000 0.6400000000 113 14904 1.0000000000 1 1 1248.9300000000 100.0000000000 7 100 59.1428571428 False False 52 56 63 61 54 67 61 2593 1253.0400000000 91 2593 48 48 1252.4900000000 1253.6900000000 1.2000000000 114 4352 0.9122807017 25 57 1253.0500000000 1517.6483698863 48 100 3564.2291666666 False False 3369 2218 4944 3675 3179 3394 5256 2648 1468 4530 4293 2951 3367 2383 3671 78 4001 5797 4398 5278 1787 5305 3451 3973 4591 4272 4081 6049 3682 2345 4790 3041 1206 4584 3774 5487 4216 4243 1438 5705 1217 2810 2861 2420 4630 3901 1849 2477 2594 1259.4600000000 91 2594 62 55 1258.8900000000 1260.1600000000 1.2700000000 118 1853 0.6666666666 2 3 1259.4600000000 110.3226988275 55 100 156.3818181818 False False 185 206 277 143 156 104 175 171 181 223 143 161 199 132 185 149 163 177 128 122 205 209 137 167 293 110 142 119 193 161 116 124 168 180 197 89 208 56 65 126 149 116 158 127 164 140 103 200 139 162 174 145 129 82 168 2595 1262.4300000000 91 2595 40 40 1261.8900000000 1262.8900000000 1.0000000000 118 2037 0.3333333333 3 9 1262.5600000000 562.0890983599 40 100 411.5750000000 False False 109 700 183 74 170 109 253 1022 176 269 533 1614 417 56 164 181 966 122 502 146 189 573 56 450 255 775 1065 651 81 410 151 962 145 504 229 177 91 412 1372 149 2596 1273.2200000000 91 2596 70 54 1272.4400000000 1274.3800000000 1.9400000000 121 9750 1.0000000000 1 1 1273.2200000000 100.0000000000 54 100 113.1851851851 False False 135 87 96 125 108 124 97 105 79 107 58 107 81 140 127 116 101 166 68 85 110 170 97 127 133 105 141 140 132 113 123 167 119 110 147 68 123 136 127 89 97 133 115 104 108 111 54 116 111 83 107 95 161 128 2597 1289.9500000000 91 2597 62 44 1289.2700000000 1290.7100000000 1.4400000000 128 3949 0.4000000000 5 5 1290.0000000000 100.0000000000 44 100 100.2954545454 False False 91 185 93 121 95 69 91 62 98 63 75 74 133 80 86 83 84 113 137 139 133 135 107 104 95 101 85 123 135 93 84 106 117 105 104 79 86 149 64 67 71 102 107 89 2598 1296.4300000000 91 2598 35 26 1295.8400000000 1297.1300000000 1.2900000000 130 1991 0.5000000000 1 10 1296.3600000000 326.6491405304 26 100 202.0769230769 False False 98 141 555 134 330 89 89 580 611 90 182 92 207 86 150 73 71 161 264 72 128 78 407 384 95 87 2599 1303.6600000000 91 2599 19 12 1303.1600000000 1304.3100000000 1.1500000000 133 5745 1.0000000000 1 1 1303.6600000000 100.0000000000 12 100 88.0000000000 False False 88 78 99 105 76 82 99 130 64 94 66 75 2600 1319.1400000000 91 2600 51 49 1318.7000000000 1319.5100000000 0.8100000000 140 3092 19.0000000000 1 1 1319.1400000000 100.0000000000 49 100 310.1020408163 False False 71 148 99 376 214 299 375 287 315 309 287 338 405 263 367 389 92 367 347 388 463 335 291 420 304 262 276 439 300 166 351 128 524 178 413 394 417 277 441 300 91 332 418 331 138 284 393 468 325 2601 1322.5900000000 91 2601 12 11 1322.1800000000 1322.9500000000 0.7700000000 142 13901 1.0000000000 1 1 1322.5900000000 100.0000000000 11 100 72.6363636363 False False 63 83 56 60 72 86 86 68 73 89 63 2602 1350.1800000000 91 2602 59 47 1349.6800000000 1350.9400000000 1.2600000000 154 4232 2.0000000000 1 1 1350.1800000000 100.0000000000 47 100 221.0212765957 False False 79 184 357 84 74 351 401 160 151 72 333 194 830 87 72 786 132 175 190 380 60 157 114 216 141 356 149 154 92 146 333 181 249 150 106 140 132 333 145 87 580 586 105 203 133 73 175 2603 1357.0500000000 91 2603 57 36 1356.0300000000 1357.8000000000 1.7700000000 156 9267 1.0000000000 1 1 1357.0500000000 100.0000000000 36 100 83.5555555555 False False 98 64 100 53 92 119 73 110 75 62 85 87 102 105 112 98 69 97 88 76 74 73 77 56 73 78 75 77 74 58 72 81 136 68 83 88 2604 1370.7600000000 91 2604 44 37 1370.1600000000 1371.3400000000 1.1800000000 162 7646 1.0000000000 1 1 1370.7600000000 100.0000000000 37 100 112.3243243243 False False 77 84 124 146 127 78 144 146 123 106 103 154 100 124 131 73 99 101 90 136 128 114 113 71 127 98 164 77 80 94 62 119 116 151 154 125 97 f172da52-dc56-437b-a5e1-871d6803822c NA A141006 101 True False False 1 2605 1390.2000000000 91 2605 49 48 1389.9200000000 1390.4900000000 0.5700000000 171 4958 0.9655172413 19 29 1390.2400000000 167.1921159809 48 100 606.2500000000 False False 435 856 640 446 560 510 427 406 753 949 497 471 381 682 1150 543 691 591 469 1063 1041 946 776 376 535 369 766 421 633 443 425 352 793 720 593 283 583 457 1018 587 662 450 463 398 599 622 747 522 2606 1405.7500000000 91 2606 60 41 1405.2400000000 1406.6000000000 1.3600000000 180 5049 1.0000000000 1 1 1405.7500000000 100.0000000000 41 100 121.3414634146 False False 137 133 186 88 77 104 78 84 72 167 175 178 65 169 140 132 128 65 150 211 159 93 105 118 213 104 84 102 197 71 81 114 120 158 92 103 89 111 105 137 80 011c13a9-2e87-47ba-8bfc-b4b403574ae9 D141181 A141013 101 True False False 1 2607 1411.1000000000 91 2607 48 48 1410.8500000000 1411.4200000000 0.5700000000 182 2886 0.9259259259 17 27 1411.1000000000 304.4829004459 48 100 834.4375000000 False False 482 796 1009 600 663 855 853 601 999 1126 867 838 683 922 1084 976 769 760 584 1644 1106 1392 1079 639 563 930 1147 685 760 579 814 623 1047 1056 638 635 762 754 946 832 762 764 780 393 860 936 723 737 2608 1421.0500000000 91 2608 43 40 1420.5500000000 1421.5100000000 0.9600000000 188 3445 2.0000000000 1 1 1421.0500000000 100.0000000000 40 100 258.4500000000 False False 72 296 196 203 178 292 647 151 195 92 357 628 80 132 65 789 237 385 145 150 115 296 89 303 312 237 245 336 133 271 114 551 224 242 144 80 147 338 708 163 2609 1428.6100000000 91 2609 8 8 1428.3300000000 1428.8200000000 0.4900000000 192 12477 1.0000000000 1 1 1428.6100000000 100.0000000000 8 100 60.7500000000 False False 55 56 57 71 69 66 53 59 2610 1442.2700000000 91 2610 57 41 1441.5100000000 1443.1400000000 1.6300000000 196 11228 1.0000000000 1 1 1442.2700000000 100.0000000000 41 100 122.9512195121 False False 179 127 211 77 73 62 67 88 72 79 88 65 164 152 167 204 100 143 114 99 71 159 206 200 68 194 183 88 124 144 213 141 69 132 151 75 118 85 88 101 100 2611 1455.4000000000 91 2611 44 37 1454.9400000000 1456.0000000000 1.0600000000 202 9690 1.0000000000 1 1 1455.4000000000 100.0000000000 37 100 85.9729729729 False False 66 110 129 66 78 117 100 72 104 66 96 88 80 63 123 56 81 74 56 89 104 79 93 95 52 54 89 99 106 66 96 75 67 128 113 85 66 2612 1462.9300000000 91 2612 48 48 1462.5900000000 1463.4100000000 0.8200000000 206 1065 9.0000000000 1 1 1462.9300000000 100.0000000000 48 100 537.8333333333 False False 291 571 549 453 675 508 544 599 450 747 700 483 521 464 558 913 455 636 678 904 566 1069 530 463 466 700 589 495 473 301 402 305 417 367 491 605 499 442 509 886 270 533 527 367 682 458 376 329 2613 1475.8100000000 91 2613 49 48 1475.3200000000 1476.6000000000 1.2800000000 211 664 11.0000000000 1 1 1475.8100000000 100.0000000000 48 100 342.8958333333 False False 139 245 196 273 270 341 169 215 314 1080 228 63 207 220 414 1187 263 171 265 147 232 1099 225 338 228 128 423 234 288 96 290 60 950 440 244 155 307 142 891 206 656 235 267 158 243 386 916 215 2614 1478.7900000000 91 2614 7 7 1478.5900000000 1479.0600000000 0.4700000000 212 6092 1.0000000000 1 1 1478.7900000000 100.0000000000 7 100 650.1428571428 False False 53 79 4082 76 119 57 85 2615 1500.1200000000 91 2615 55 55 1499.7300000000 1500.3700000000 0.6400000000 221 15063 1.0000000000 1 1 1500.1200000000 100.0000000000 55 100 348.2909090909 False False 338 385 362 380 347 375 301 367 314 268 303 426 375 345 314 362 339 322 392 419 305 352 302 301 304 410 382 406 369 364 337 362 354 315 322 341 332 331 299 345 334 350 328 401 364 225 425 458 332 403 352 254 392 318 353 2616 1508.2800000000 91 2616 35 27 1507.8000000000 1509.1400000000 1.3400000000 226 13908 1.0000000000 1 1 1508.2800000000 100.0000000000 27 100 103.3703703703 False False 103 93 104 87 76 115 59 132 192 84 73 129 69 86 89 73 287 117 79 68 68 109 143 122 68 95 71 2617 1515.1000000000 91 2617 18 15 1514.6100000000 1515.5900000000 0.9800000000 229 10484 1.0000000000 1 1 1515.1000000000 100.0000000000 15 100 76.2666666666 False False 60 111 69 76 78 76 65 81 83 57 75 64 87 71 91 2618 1522.1700000000 91 2618 27 23 1521.5100000000 1522.7000000000 1.1900000000 232 9259 1.0000000000 1 1 1522.1700000000 100.0000000000 23 100 83.1304347826 False False 171 87 92 100 72 59 91 75 78 78 118 90 65 54 91 74 83 86 66 68 82 67 65 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate 0929c255-892a-4196-b906-54a5d809fa72 Glutamic acid (2TMS) A154002 101 C11H25NO4Si2 True False False 1 2619 1527.5800000000 91 2619 48 48 1527.1700000000 1528.0200000000 0.8500000000 234 4162 0.6896551724 23 29 1527.6400000000 230.1631079950 48 100 895.3750000000 False False 538 825 296 1300 1132 725 385 705 1097 1716 619 902 146 1389 2057 259 421 569 773 477 1590 1047 1410 904 841 525 1264 641 1330 472 889 363 515 1269 1515 707 1299 606 1885 1097 782 389 338 502 825 1061 1909 672 2620 1543.0600000000 91 2620 45 32 1542.0700000000 1544.0400000000 1.9700000000 244 5005 2.0000000000 1 1 1543.0600000000 100.0000000000 32 100 83.6250000000 False False 110 62 84 68 91 93 83 76 60 75 70 62 87 154 76 64 109 79 72 88 79 82 64 113 61 146 77 101 79 73 80 58 2621 1552.7100000000 91 2621 13 12 1552.3800000000 1553.0800000000 0.7000000000 248 3968 0.6666666666 3 3 1552.5000000000 100.0000000000 12 100 66.8333333333 False False 89 56 62 64 71 73 63 67 69 54 65 69 1f9436b3-8b0d-4ac6-a004-4249b0bda436 Phenylalanine Acid (Amino) M000011 101 L- C9H11NO2 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 63-91-2 ChEBI:17295 C00079 phenylalanine 2efd042c-f627-49c8-8bbf-1a214fb9a784 Phenylalanine (1TMS) A157001 101 C12H19NO2Si 2899-42-5 True False False 1 2622 1557.8800000000 91 2622 48 48 1557.6000000000 1558.1100000000 0.5100000000 250 4859 1.0000000000 3 3 1557.8800000000 100.0000000000 48 100 676.8958333333 False False 606 1209 350 804 631 551 354 699 663 887 541 616 189 933 1108 199 1411 501 704 445 971 691 894 682 722 435 745 471 885 627 625 532 333 918 904 530 819 509 1241 737 520 279 253 554 648 802 1270 493 2623 1568.2300000000 91 2623 56 48 1567.7700000000 1569.4000000000 1.6300000000 256 5876 2.0000000000 1 1 1568.2300000000 100.0000000000 48 100 423.1250000000 False False 152 293 190 617 405 488 394 253 440 778 500 410 389 536 748 348 216 232 230 260 773 388 543 526 293 299 583 126 507 174 538 120 619 443 512 403 499 249 623 365 601 425 399 190 451 541 756 485 2624 1573.9800000000 91 2624 50 45 1573.6000000000 1574.6700000000 1.0700000000 257 11998 1.0000000000 1 1 1573.9800000000 100.0000000000 45 100 237.9777777777 False False 199 498 230 269 271 292 249 224 239 170 236 222 217 227 159 337 255 248 236 215 205 263 202 260 227 213 237 260 275 234 256 236 224 237 217 133 270 142 329 302 227 180 236 134 217 2625 1583.5000000000 91 2625 25 17 1582.9500000000 1584.1000000000 1.1500000000 262 2572 2.5000000000 2 2 1583.5000000000 100.0000000000 17 100 115.6470588235 False False 82 162 120 103 88 145 149 152 103 135 102 72 123 58 150 157 65 2626 1590.6200000000 91 2626 29 19 1590.1100000000 1591.0700000000 0.9600000000 267 10077 1.0000000000 1 1 1590.6200000000 100.0000000000 19 100 89.6842105263 False False 69 91 119 57 121 101 94 62 72 85 71 111 116 109 58 78 71 105 114 2627 1599.3900000000 91 2627 57 42 1598.3500000000 1600.1400000000 1.7900000000 272 8657 1.0000000000 1 1 1599.3900000000 100.0000000000 42 100 145.3571428571 False False 183 92 184 102 187 87 90 204 190 78 64 218 135 145 56 98 79 179 121 191 191 140 101 165 138 244 130 54 91 194 207 185 243 82 258 119 115 148 143 86 244 144 2628 1612.3600000000 91 2628 46 36 1611.6900000000 1612.8900000000 1.2000000000 276 345 0.2592592592 17 27 1612.3000000000 222.2267645868 36 100 111.8055555555 False False 57 125 75 121 141 111 93 87 82 179 74 239 65 123 169 82 109 90 75 118 63 55 121 301 111 83 84 84 88 59 130 136 150 83 175 87 2629 1616.6400000000 91 2629 22 18 1616.3200000000 1617.0700000000 0.7500000000 277 4097 0.8000000000 5 5 1616.6700000000 100.0000000000 18 100 82.6111111111 False False 85 130 72 69 80 68 76 82 73 55 84 66 72 107 122 99 73 74 2630 1631.2000000000 91 2630 60 53 1629.2900000000 1631.6300000000 2.3400000000 284 6243 1.0000000000 1 2 1631.3200000000 2061.7993285000 53 100 940.9056603773 False False 513 1203 476 863 1312 273 981 2156 228 1018 1969 1746 486 1269 594 572 1353 53 1145 1418 428 213 1192 186 966 804 1026 212 1438 1205 471 431 1595 1169 273 797 534 81 1409 497 590 195 1683 1617 2568 2813 1022 1158 1430 162 286 315 1474 2631 1644.9800000000 91 2631 41 32 1643.9100000000 1645.5200000000 1.6100000000 289 818 0.2727272727 1 11 1644.8600000000 149.7379404633 32 100 114.5937500000 False False 115 131 110 100 113 73 102 89 118 111 146 114 157 158 86 118 56 116 67 114 55 114 135 103 105 162 138 187 101 120 162 91 2632 1665.0100000000 91 2632 50 47 1664.4400000000 1665.2900000000 0.8500000000 296 2436 40.0000000000 1 1 1665.0100000000 100.0000000000 47 100 303.8723404255 False False 56 172 666 324 254 430 280 238 243 338 285 257 421 307 377 452 130 206 154 285 415 199 488 534 260 251 358 117 130 76 540 102 638 385 281 277 337 273 250 222 282 460 337 207 494 335 159 2633 1690.9300000000 91 2633 20 15 1690.2400000000 1691.7200000000 1.4800000000 309 9194 0.4000000000 5 5 1690.8400000000 103.6608613302 15 100 75.5333333333 False False 91 97 67 58 85 89 59 57 66 120 63 60 95 61 65 2634 1698.8800000000 91 2634 11 9 1698.5600000000 1699.5300000000 0.9700000000 315 8086 1.0000000000 1 1 1698.8800000000 100.0000000000 9 100 68.5555555555 False False 62 83 73 63 66 63 85 60 62 2635 1704.8500000000 91 2635 43 40 1704.3800000000 1705.3000000000 0.9200000000 318 6606 1.0000000000 1 1 1704.8500000000 100.0000000000 40 100 132.0250000000 False False 160 103 198 104 139 134 193 151 134 162 167 89 84 80 107 112 393 96 159 164 75 139 173 116 80 230 118 262 95 87 93 128 99 60 101 70 115 149 91 71 2636 1707.9000000000 91 2636 51 50 1707.3700000000 1708.2300000000 0.8600000000 319 5242 1.0000000000 1 1 1707.9000000000 100.0000000000 50 100 261.5600000000 False False 253 369 281 105 86 129 267 249 325 264 256 391 158 287 241 259 292 136 129 321 346 319 265 381 332 326 328 246 95 269 267 263 128 317 336 311 362 269 235 288 292 252 256 130 283 231 279 242 317 315 2637 1713.2300000000 91 2637 14 10 1712.8200000000 1713.6800000000 0.8600000000 321 14642 1.0000000000 1 1 1713.2300000000 100.0000000000 10 100 71.0000000000 False False 54 98 65 82 74 69 61 81 66 60 2638 1715.9600000000 91 2638 17 17 1715.5100000000 1716.3600000000 0.8500000000 322 13315 1.0000000000 1 1 1715.9600000000 100.0000000000 17 100 81.8823529411 False False 72 58 107 131 82 66 60 80 115 89 62 107 67 83 62 81 70 c58e0717-cc79-44c4-84ae-5874893a1364 NA A174005 101 True False False 1 2639 1720.4300000000 91 2639 47 46 1720.0400000000 1720.7500000000 0.7100000000 324 3107 0.6666666666 23 30 1720.4500000000 156.3879455595 46 100 273.0217391304 False False 311 153 357 186 317 270 318 452 251 369 334 208 222 152 171 320 314 277 653 99 179 175 575 396 232 308 501 189 344 328 284 132 294 166 267 240 324 138 273 140 175 237 330 248 143 207 2640 1736.5600000000 91 2640 42 29 1735.8200000000 1737.3800000000 1.5600000000 331 11249 1.0000000000 1 1 1736.5600000000 100.0000000000 29 100 77.7931034482 False False 64 58 68 106 79 62 87 72 65 108 107 81 54 78 76 84 72 105 89 66 91 62 65 74 95 77 79 52 80 2641 1745.4400000000 91 2641 49 48 1745.1200000000 1745.8300000000 0.7100000000 333 2246 2.2500000000 3 4 1745.4600000000 223.7838454458 48 100 568.7708333333 False False 726 362 726 523 607 500 642 867 559 166 686 751 600 415 364 422 672 634 545 1350 267 414 484 1101 743 480 604 902 364 578 784 598 349 783 437 534 549 676 393 559 391 360 493 205 651 575 461 449 2642 1753.3800000000 91 2642 16 14 1752.8500000000 1754.0300000000 1.1800000000 335 8735 1.0000000000 1 1 1753.3800000000 100.0000000000 14 100 80.2142857142 False False 58 103 62 68 85 80 74 96 66 85 104 98 86 58 2643 1756.6400000000 91 2643 51 37 1756.1100000000 1757.6100000000 1.5000000000 337 7247 1.0000000000 1 1 1756.6400000000 100.0000000000 37 100 142.1081081081 False False 176 169 147 130 123 166 207 109 182 182 109 113 206 199 154 91 97 168 107 124 76 220 84 159 198 222 88 122 112 117 160 127 118 131 89 166 110 2644 1767.9700000000 91 2644 45 33 1767.1700000000 1768.8800000000 1.7100000000 339 6071 1.0000000000 1 1 1767.9700000000 100.0000000000 33 100 106.4242424242 False False 104 68 81 126 85 126 81 116 128 139 120 107 113 65 108 88 85 108 119 101 143 217 71 87 123 73 94 78 82 138 141 118 79 2645 1774.8200000000 91 2645 66 46 1773.9200000000 1775.4500000000 1.5300000000 340 15194 1.0000000000 1 1 1774.8200000000 100.0000000000 46 100 133.6956521739 False False 172 75 196 130 139 102 138 209 82 59 94 157 123 111 80 198 134 100 142 59 108 159 274 197 93 142 259 91 123 168 192 79 181 129 123 107 177 88 132 99 62 113 201 128 82 143 2646 1789.6200000000 91 2646 48 48 1789.3500000000 1790.0100000000 0.6600000000 345 2707 6.0000000000 1 1 1789.6200000000 100.0000000000 48 100 535.5625000000 False False 228 270 123 641 461 652 525 498 528 716 502 713 625 664 676 613 132 481 471 437 941 447 605 438 522 424 623 597 711 235 618 188 844 505 614 478 602 428 874 628 681 481 526 206 525 734 763 513 2647 1799.7000000000 91 2647 55 55 1799.2600000000 1799.9400000000 0.6800000000 347 5043 10.0000000000 1 1 1799.7000000000 100.0000000000 55 100 2144.7636363636 False False 2272 2155 2136 2308 1822 2135 2293 1648 2468 1977 1830 2064 1575 2291 1870 2496 2462 2081 2052 2202 2262 2174 2442 2190 2389 2257 2153 2296 2388 1722 1785 2137 2368 2199 1927 2339 2353 2116 2359 2384 2515 2473 2402 1763 2061 2020 1569 1707 2277 1988 2108 2302 2588 2320 1492 2648 1803.1200000000 91 2648 20 19 1802.3500000000 1803.9600000000 1.6100000000 347 9233 1.0000000000 1 1 1803.1200000000 100.0000000000 19 100 167.6842105263 False False 157 89 101 185 334 56 85 361 222 512 69 76 97 73 191 311 95 108 64 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 2649 1811.6000000000 91 2649 48 48 1811.3300000000 1812.5000000000 1.1700000000 348 162 0.9237288135 36 118 1811.6000000000 1805.0693222879 48 100 14166.8958333333 False False 13602 13604 14051 12428 13718 12827 13501 13850 15179 17936 13686 12458 13398 13497 19989 13373 13532 13561 13891 13721 18766 14061 16152 13619 13406 13134 13767 13528 12770 13501 12602 13361 17434 13844 13729 13297 13171 14090 17983 13743 15347 12747 13636 13731 13856 14146 15623 13165 2650 1815.5500000000 91 2650 42 39 1813.7900000000 1816.7600000000 2.9700000000 348 163 0.8461538461 16 39 1815.5500000000 1263.7738844837 39 100 9677.2051282051 False False 11162 2027 10314 9252 9853 8797 10338 12612 11071 9165 11710 4886 12921 11589 13151 12750 12934 12750 11215 10123 10450 11244 5513 12282 2314 10398 9168 11493 5376 4335 10180 4028 11204 12095 9130 10584 11561 10822 6614 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 2651 1839.8200000000 91 2651 48 48 1839.3400000000 1840.4300000000 1.0900000000 358 1898 0.7540983606 31 61 1839.8300000000 456.7599951819 48 100 1571.6041666666 False False 1268 2598 1630 1362 1813 1942 1488 1485 698 1341 2601 1707 2125 1719 1284 1770 1667 1743 1449 1396 1226 1913 2068 2896 1264 1305 1574 1831 1379 1673 1624 940 1078 1291 1455 1891 1989 1316 745 1743 833 1719 2147 358 1653 2210 984 1246 2652 1848.5900000000 91 2652 53 48 1848.0900000000 1849.3300000000 1.2400000000 362 2169 15.6666666666 1 3 1848.5800000000 183.1954058945 48 100 445.4791666666 False False 638 1455 736 222 227 295 196 377 205 558 231 179 398 461 366 402 2574 553 261 295 750 329 342 405 251 260 406 569 113 612 270 599 674 227 298 338 287 232 612 329 408 394 224 416 261 401 402 345 2653 1854.5500000000 91 2653 48 43 1853.9700000000 1855.1200000000 1.1500000000 365 2291 1.5000000000 1 2 1854.5600000000 100.0000000000 43 100 187.1395348837 False False 126 301 147 259 203 223 211 188 138 247 269 204 173 89 257 199 229 94 269 183 239 182 223 162 160 219 142 230 136 68 234 147 198 159 193 68 207 57 210 262 168 204 170 2654 1857.6800000000 91 2654 32 28 1856.3500000000 1858.4700000000 2.1200000000 365 12385 1.0000000000 1 1 1857.6800000000 100.0000000000 28 100 209.0000000000 False False 69 176 157 67 101 313 136 93 204 98 1530 86 151 418 103 64 117 88 282 430 64 375 85 110 58 133 217 127 2655 1866.2200000000 91 2655 68 48 1865.3200000000 1867.2700000000 1.9500000000 370 3837 0.4285714285 6 7 1866.2300000000 294.7937589122 48 100 175.4375000000 False False 130 255 202 115 175 266 170 196 93 174 242 142 248 186 200 156 187 256 144 199 182 201 184 408 75 168 185 210 110 105 156 92 183 181 102 192 230 152 134 195 93 128 184 74 249 247 181 84 2656 1874.6600000000 91 2656 52 47 1874.0900000000 1875.2700000000 1.1800000000 372 9945 1.0000000000 1 1 1874.6600000000 100.0000000000 47 100 278.4255319148 False False 509 934 441 173 118 118 116 191 211 176 107 195 198 184 187 1592 938 141 109 338 145 185 347 123 170 194 661 93 392 124 409 345 127 154 208 156 142 258 126 156 208 115 452 197 195 255 173 2657 1895.3700000000 91 2657 9 7 1894.9700000000 1895.7000000000 0.7300000000 380 578 0.2272727272 15 22 1895.5000000000 117.5571830396 7 100 107.0000000000 False False 68 95 235 101 106 65 79 2658 1900.2200000000 91 2658 59 55 1899.8700000000 1900.6700000000 0.8000000000 382 7067 1.0000000000 1 1 1900.2200000000 100.0000000000 55 100 483.6545454545 False False 561 556 483 518 450 473 425 491 510 460 415 502 493 533 447 477 477 513 429 535 500 516 523 467 462 507 499 480 525 385 348 521 474 548 422 554 568 483 472 466 513 452 518 450 526 375 471 580 437 455 477 471 520 450 438 2659 1912.7100000000 91 2659 22 17 1911.8300000000 1913.3000000000 1.4700000000 386 5847 1.0000000000 1 1 1912.7100000000 100.0000000000 17 100 76.1764705882 False False 57 53 80 65 68 60 65 127 85 61 83 77 81 61 72 97 103 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 2660 1916.4900000000 91 2660 19 18 1915.9000000000 1917.1400000000 1.2400000000 387 2723 0.2093023255 24 86 1916.2800000000 563.0111090949 18 100 398.7222222222 False False 778 1747 355 213 70 63 690 239 150 209 238 651 52 830 214 133 468 77 2661 1929.9000000000 91 2661 54 48 1929.2600000000 1930.4700000000 1.2100000000 391 3214 4.0000000000 1 1 1929.9000000000 100.0000000000 48 100 351.4166666666 False False 262 563 214 305 340 339 349 256 302 448 378 366 419 412 306 326 345 309 395 595 400 426 435 407 297 378 393 337 402 368 391 191 365 286 373 311 402 234 316 352 283 300 406 107 379 430 332 338 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 2662 1939.9600000000 91 2662 48 48 1939.1000000000 1940.5200000000 1.4200000000 397 1378 0.7956204379 50 137 1939.9200000000 1655.8159282687 48 100 8349.3958333333 False False 9487 14355 7542 6543 8236 7731 10739 12010 4465 2842 9101 8213 11497 6117 2461 14460 7423 14428 14145 16329 2736 14163 4984 9227 10690 13011 5597 14208 6513 8805 6463 8832 2310 5380 6877 10687 6234 11360 2152 13120 1929 7982 8560 8232 9070 4941 1776 6808 2663 1943.9900000000 91 2663 25 24 1943.3100000000 1944.5800000000 1.2700000000 398 5489 2.0000000000 1 1 1943.9900000000 100.0000000000 24 100 199.8750000000 False False 96 71 76 138 434 199 144 93 83 238 518 265 126 179 99 513 62 104 139 430 186 65 168 371 2664 1954.6300000000 91 2664 63 55 1953.8800000000 1955.2100000000 1.3300000000 400 7611 1.0000000000 1 1 1954.6300000000 100.0000000000 55 100 214.5272727272 False False 271 234 225 181 258 255 206 100 262 213 152 122 80 215 69 203 220 206 228 218 137 313 207 237 191 202 248 584 245 230 257 227 153 248 240 235 282 183 179 203 209 173 261 169 290 169 204 125 237 197 142 334 164 207 199 2665 1969.7500000000 91 2665 51 48 1969.1400000000 1970.2700000000 1.1300000000 405 6444 1.0000000000 3 3 1969.7500000000 100.0000000000 48 100 308.6041666666 False False 160 300 191 300 280 330 339 329 357 421 298 408 342 311 406 393 304 262 329 267 471 388 362 213 293 355 309 274 337 232 307 173 382 337 297 314 309 221 374 333 291 254 242 106 260 371 430 251 2666 1977.2900000000 91 2666 34 26 1976.3700000000 1977.9200000000 1.5500000000 407 3902 1.0000000000 1 1 1977.2900000000 100.0000000000 26 100 75.9615384615 False False 95 83 73 63 57 79 74 69 67 85 96 97 98 96 70 85 74 80 67 52 75 60 66 79 76 59 2667 1986.6600000000 91 2667 55 43 1986.2000000000 1987.4400000000 1.2400000000 411 721 3.0000000000 1 1 1986.6600000000 100.0000000000 43 100 171.7674418604 False False 214 349 195 144 148 118 212 252 72 76 174 124 219 109 292 144 331 246 309 96 217 115 193 153 288 115 242 101 177 126 223 129 88 213 116 135 170 96 130 154 159 107 115 2668 1997.4000000000 91 2668 54 48 1996.5900000000 1998.0800000000 1.4900000000 413 471 1.6666666666 2 3 1997.4000000000 110.1879527249 48 100 265.0416666666 False False 422 610 519 143 242 228 284 332 150 197 361 263 293 178 262 297 416 242 261 123 285 448 204 311 190 293 253 291 277 280 231 211 262 173 191 262 149 173 261 297 159 214 281 305 276 262 170 190 2669 2044.2300000000 91 2669 55 36 2043.0500000000 2045.1900000000 2.1400000000 429 3742 2.0000000000 1 1 2044.2300000000 100.0000000000 36 100 90.6666666666 False False 60 84 75 80 79 96 140 88 128 79 67 83 101 76 88 54 89 88 53 371 69 62 65 70 70 89 96 65 64 98 97 86 79 95 95 85 2670 2070.7400000000 91 2670 57 48 2070.2000000000 2071.2900000000 1.0900000000 438 2832 20.0000000000 1 1 2070.7400000000 100.0000000000 48 100 231.2708333333 False False 197 470 259 257 241 268 235 220 181 209 199 217 239 225 134 310 269 272 279 308 161 295 260 324 258 240 275 280 247 156 172 214 139 211 222 257 198 216 197 352 147 238 231 196 153 152 141 180 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 2671 2078.5600000000 91 2671 48 48 2077.9400000000 2078.9100000000 0.9700000000 441 3994 0.8066298342 141 181 2078.5000000000 284.0862907692 48 100 1064.3125000000 False False 698 1270 609 1004 989 1108 1289 1180 1071 968 956 1113 1274 1116 825 1597 635 1231 1387 1479 843 1355 1020 1325 1453 1267 1037 1554 1072 838 965 604 793 1030 1165 1233 1041 1090 809 1490 685 1149 1031 640 924 1045 687 1143 2672 2089.9500000000 91 2672 58 48 2089.3100000000 2090.7100000000 1.4000000000 445 900 5.0000000000 1 1 2089.9500000000 100.0000000000 48 100 164.4583333333 False False 218 475 196 135 144 182 133 154 88 175 173 169 148 163 147 159 299 159 171 116 128 191 155 170 153 161 138 194 141 190 114 217 140 104 146 153 141 140 175 191 118 137 187 118 161 147 122 158 2673 2096.8600000000 91 2673 70 46 2096.0300000000 2097.9300000000 1.9000000000 446 7216 1.0000000000 1 1 2096.8600000000 100.0000000000 46 100 129.6304347826 False False 172 229 126 154 103 88 138 110 134 157 145 135 115 164 108 150 129 161 61 145 142 151 106 131 140 118 130 135 181 109 156 118 95 172 98 92 90 116 145 127 143 143 105 110 100 86 2674 2130.2500000000 91 2674 57 48 2129.3600000000 2130.8600000000 1.5000000000 456 5580 1.0000000000 1 1 2130.2500000000 100.0000000000 48 100 120.9791666666 False False 158 118 134 114 133 101 147 114 130 106 136 126 123 121 135 114 142 132 114 143 116 146 92 117 92 140 139 115 118 107 127 134 109 111 103 129 141 137 89 141 71 114 98 107 141 110 116 106 2675 2136.7700000000 91 2675 48 48 2136.2400000000 2137.4700000000 1.2300000000 457 1714 27.5000000000 1 2 2136.7900000000 227.4549673485 48 100 6095.3333333333 False False 6341 4243 5912 6740 6833 6357 6510 6005 6368 6561 6350 6318 5873 6362 6215 5480 6167 6038 5650 5431 6080 5506 6390 5833 6009 5757 5434 6235 6564 5578 7078 6626 5700 6536 6774 6148 6321 6375 6402 5722 4252 6421 6201 5844 6647 6351 6084 5954 2676 2138.3000000000 91 2676 8 8 2137.9700000000 2138.5500000000 0.5800000000 458 4912 0.3000000000 10 10 2138.2600000000 101.2321792133 8 100 4660.6250000000 False False 4319 5355 4797 3765 4445 4443 5509 4652 2677 2150.5600000000 91 2677 90 44 2149.1900000000 2152.0800000000 2.8900000000 462 12827 1.0000000000 1 1 2150.5600000000 100.0000000000 44 100 110.2045454545 False False 97 94 146 98 137 109 89 113 73 98 76 110 123 102 81 104 121 93 67 116 110 420 124 83 144 66 101 126 110 95 112 76 125 119 88 125 86 76 112 76 84 141 92 111 2678 2200.0000000000 91 2678 56 54 2199.5600000000 2200.4600000000 0.9000000000 475 11451 1.0000000000 1 1 2200.0000000000 100.0000000000 54 100 470.1666666666 False False 437 518 510 449 492 426 462 386 434 414 441 502 502 385 466 464 506 455 488 448 446 468 470 521 528 550 479 518 398 418 537 474 540 484 499 571 475 486 480 518 465 440 488 438 362 395 522 408 478 511 423 511 459 444 2679 2207.0100000000 91 2679 42 27 2206.0000000000 2207.9500000000 1.9500000000 476 7722 1.0000000000 1 1 2207.0100000000 100.0000000000 27 100 117.7777777777 False False 116 121 134 114 152 81 113 145 98 131 125 155 105 102 67 138 99 123 113 119 126 89 141 113 171 80 109 2680 2240.5600000000 91 2680 11 7 2240.2700000000 2241.2200000000 0.9500000000 483 6224 0.6666666666 3 3 2240.5700000000 100.0000000000 7 100 163.2857142857 False False 128 188 137 204 176 183 127 4096305e-227b-4c61-950f-5e1837169053 NA A225003 101 True False False 1 2681 2243.3900000000 91 2681 49 49 2242.7000000000 2244.0900000000 1.3900000000 483 3304 0.9158878504 29 107 2243.3900000000 916.0048043690 49 100 3912.5102040816 False False 3727 7492 4995 3451 3841 3762 3915 57 4913 3420 4452 4282 3371 3686 3547 4329 5616 5661 4040 5016 4728 4852 5305 3878 3740 2951 4376 3862 3454 3869 3005 3625 3126 3811 4133 3378 3797 3232 3269 4157 4410 2350 2944 3565 3323 3917 4269 4012 2802 2682 2261.9800000000 91 2682 44 38 2261.3500000000 2263.2000000000 1.8500000000 490 14311 1.0000000000 1 1 2261.9800000000 100.0000000000 38 100 198.8947368421 False False 385 72 174 67 785 182 204 65 575 96 354 197 87 99 419 100 62 81 117 63 106 448 133 247 81 315 639 67 107 120 71 121 122 188 79 161 306 63 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 2683 2278.1700000000 91 2683 49 49 2277.4500000000 2278.7600000000 1.3100000000 492 1494 0.8173913043 81 115 2278.2100000000 652.4113358250 49 100 3803.8979591836 False False 3379 3753 3851 3750 3990 3455 3825 4173 3677 3992 4375 4013 4130 3743 3332 4303 4307 4822 4211 4202 3428 4191 3946 4771 3953 4186 4448 4378 3654 3002 3950 3180 3420 4011 4269 3773 3894 3983 3556 4896 2572 68 3675 4315 2655 3897 3978 3237 3822 2684 2283.6800000000 91 2684 48 48 2282.9500000000 2284.5300000000 1.5800000000 493 11950 1.0000000000 1 1 2283.6800000000 100.0000000000 48 100 506.0625000000 False False 617 617 404 433 502 438 536 974 523 397 504 487 712 371 499 581 726 530 401 731 452 552 409 809 236 501 590 568 612 257 429 942 338 468 365 508 489 424 332 525 235 507 463 366 522 652 399 358 2685 2290.3300000000 91 2685 27 20 2289.6600000000 2291.1300000000 1.4700000000 497 10901 1.0000000000 1 1 2290.3300000000 100.0000000000 20 100 257.5500000000 False False 125 192 570 224 110 577 310 226 106 330 98 100 221 67 214 169 113 634 248 517 2686 2305.2700000000 91 2686 23 23 2304.7000000000 2306.0600000000 1.3600000000 501 9602 1.0000000000 1 1 2305.2700000000 100.0000000000 23 100 131.8260869565 False False 128 74 136 315 91 77 312 221 82 160 83 67 174 58 156 59 110 306 74 56 66 71 156 cdf15815-3903-4fe0-9548-093eea1d517f NA A234001 101 True False False 1 2687 2326.5300000000 91 2687 58 55 2325.8800000000 2327.2000000000 1.3200000000 505 0 0.6296296296 11 27 2326.4900000000 1688.0709786887 55 100 1242.4181818181 False False 2311 1417 558 678 1520 673 394 82 4591 3003 1617 210 114 1062 4866 646 2591 390 2274 759 760 3538 328 686 790 1170 1169 945 3493 877 150 1792 430 1880 146 1039 4260 721 753 223 669 275 783 176 674 509 406 1124 2101 571 300 1229 3802 554 254 2688 2351.9000000000 91 2688 67 39 2350.6900000000 2352.8400000000 2.1500000000 514 3674 5.0000000000 1 1 2351.9000000000 100.0000000000 39 100 113.6410256410 False False 174 356 290 82 101 80 82 80 69 99 82 87 83 99 296 90 83 87 122 132 108 95 97 68 129 77 169 87 82 79 67 76 72 99 125 95 144 126 63 df12bb2c-6df9-4f88-8c40-14344811143c NA A241003 101 True False False 1 2689 2381.0600000000 91 2689 48 48 2380.6200000000 2381.3700000000 0.7500000000 521 4467 0.6666666666 1 3 2381.0000000000 689.0823905809 48 100 2980.8541666666 False False 2701 5021 3706 2998 2031 2974 2883 3246 2352 1923 3530 3535 3481 2679 2428 4214 3030 4759 3894 4650 2397 4615 2731 2645 2828 3094 2525 3477 3672 3148 3303 3166 2498 3074 2174 2691 2356 3140 1972 2853 1665 2542 2550 2221 2805 3083 1998 1823 2690 2548.2000000000 91 2690 36 31 2547.1200000000 2548.9400000000 1.8200000000 555 14483 1.0000000000 1 1 2548.2000000000 100.0000000000 31 100 80.3870967741 False False 59 56 88 77 83 71 94 67 66 76 125 91 102 111 99 92 54 58 89 89 69 84 81 68 108 68 52 82 64 57 112 2691 2616.6300000000 91 2691 47 47 2615.9800000000 2617.0900000000 1.1100000000 569 1120 6.2500000000 8 8 2616.6100000000 100.0000000000 47 100 2236.0000000000 False False 2117 2093 2236 2017 2223 2161 2048 2169 2397 2511 1983 2270 2225 2496 3287 2160 2147 2141 2087 2272 2601 2264 2447 2192 1951 2025 2109 2235 2501 2128 1949 2182 2330 2373 1834 2235 1885 2212 2629 2157 2089 2344 2167 2321 2009 2615 2268 2692 2620.7100000000 91 2692 45 45 2619.1700000000 2622.5600000000 3.3900000000 569 1110 0.8181818181 35 44 2621.6300000000 270.8772548535 45 100 1711.4222222222 False False 453 872 142 1782 1298 1138 2169 2191 1765 1957 1673 1465 2062 1709 3210 2366 514 2101 1984 2417 2271 2408 1855 2335 1709 2004 1065 1920 1924 763 370 1870 1561 1847 2099 1758 2307 2263 2189 2037 1516 1140 655 2420 1460 2693 2676.5000000000 91 2693 9 8 2676.2700000000 2676.9800000000 0.7100000000 586 10963 1.0000000000 1 1 2676.5000000000 100.0000000000 8 100 69.8750000000 False False 71 66 59 64 81 63 92 63 2694 2697.6800000000 91 2694 47 34 2696.4300000000 2698.7300000000 2.3000000000 593 9863 1.0000000000 1 1 2697.6800000000 100.0000000000 34 100 92.3235294117 False False 88 69 107 78 89 64 104 69 105 88 147 129 70 85 99 61 78 83 98 162 86 57 87 90 99 88 126 126 102 104 81 73 93 54 2695 2720.1500000000 91 2695 15 12 2719.3400000000 2720.8200000000 1.4800000000 598 979 1.4000000000 2 5 2720.0900000000 120.7150246122 12 100 76.7500000000 False False 77 67 73 91 68 73 124 74 71 59 70 74 2696 2731.2800000000 91 2696 30 23 2730.4200000000 2731.9300000000 1.5100000000 600 2465 0.3333333333 11 15 2731.2500000000 102.2975584574 23 100 84.3478260869 False False 137 71 62 62 87 73 96 94 94 88 99 77 90 66 61 81 68 75 90 91 60 139 79 2697 2763.6600000000 91 2697 47 31 2762.6600000000 2764.9000000000 2.2400000000 609 5748 1.0000000000 1 1 2763.6600000000 100.0000000000 31 100 115.1935483870 False False 87 134 214 226 140 96 140 166 68 82 79 62 138 110 82 173 71 102 72 83 152 205 101 85 65 66 68 88 106 63 247 92539660-12ad-4c0d-9dea-43d836c92998 NA A279007 101 True False False 1 2698 2798.6600000000 91 2698 55 55 2798.0300000000 2799.2000000000 1.1700000000 617 425 0.7857142857 2 28 2798.7500000000 3272.5896753700 55 100 24408.6909090909 False False 22816 14962 27878 26586 22772 21584 21117 5648 30027 33259 20357 25569 11521 39054 3373 29586 38455 13434 46951 13235 23020 32974 23272 24714 31456 31096 35544 24837 39356 17510 10380 27089 35128 22186 9072 36123 29972 33276 20557 17761 26787 27662 30625 22102 19596 29630 21386 3771 20418 21859 8002 38610 40352 27138 11033 2699 2817.5300000000 91 2699 61 52 2816.5700000000 2818.2000000000 1.6300000000 620 13959 1.0000000000 1 1 2817.5300000000 100.0000000000 52 100 624.1923076923 False False 1092 616 357 311 846 209 198 1975 1656 727 119 643 1098 403 1569 143 1340 272 498 1204 301 337 684 1061 543 309 1558 598 730 263 791 113 658 1793 423 551 169 212 100 304 118 389 414 235 253 929 448 99 723 1718 263 95 2700 2826.2600000000 91 2700 58 52 2825.6700000000 2827.5100000000 1.8400000000 625 5613 2.0000000000 1 1 2826.2600000000 100.0000000000 52 100 484.5769230769 False False 698 337 338 259 788 113 278 696 1259 262 146 107 687 302 354 994 83 1327 177 363 510 641 471 863 742 895 384 721 367 153 484 551 336 64 909 988 544 452 121 170 137 263 679 558 319 202 790 424 452 947 418 75 2701 2836.7800000000 91 2701 21 16 2835.8100000000 2837.4900000000 1.6800000000 629 8998 1.0000000000 1 1 2836.7800000000 100.0000000000 16 100 75.5625000000 False False 63 60 64 54 68 81 65 81 63 66 63 109 88 83 110 91 2702 2846.9600000000 91 2702 23 18 2846.1300000000 2847.5800000000 1.4500000000 630 7705 1.0000000000 1 1 2846.9600000000 100.0000000000 18 100 87.0555555555 False False 89 120 160 70 90 120 70 62 61 63 59 81 62 121 54 81 51 153 2703 2869.1200000000 91 2703 62 50 2867.9400000000 2870.4400000000 2.5000000000 637 6327 0.4000000000 2 5 2869.1200000000 820.9802686875 50 100 323.5400000000 False False 468 132 186 232 565 112 703 718 226 64 434 112 217 700 88 855 121 341 315 339 221 517 589 431 116 563 214 63 364 278 326 475 756 387 348 117 82 86 130 487 453 174 129 478 290 106 262 518 212 77 2704 2876.9600000000 91 2704 8 8 2876.4500000000 2877.1100000000 0.6600000000 639 4276 1.0000000000 1 1 2876.9600000000 100.0000000000 8 100 79.6250000000 False False 89 83 72 90 72 85 65 81 2705 2992.3100000000 91 2705 29 20 2990.9700000000 2993.8200000000 2.8500000000 658 14541 1.0000000000 1 1 2992.3100000000 100.0000000000 20 100 75.8000000000 False False 81 92 78 69 74 62 72 81 65 62 93 83 94 79 75 57 68 75 57 99 2706 3143.0700000000 91 2706 7 7 3142.7600000000 3143.5300000000 0.7700000000 690 13367 1.0000000000 1 1 3143.0700000000 100.0000000000 7 100 69.8571428571 False False 86 60 56 63 80 67 77 2707 3144.4600000000 91 2707 12 12 3143.9800000000 3145.0100000000 1.0300000000 691 12197 1.0000000000 1 1 3144.4600000000 100.0000000000 12 100 66.7500000000 False False 70 62 68 58 69 64 79 60 74 72 59 66 2708 3199.7800000000 91 2708 9 8 3199.4600000000 3199.8900000000 0.4300000000 712 11026 1.0000000000 1 1 3199.7800000000 100.0000000000 8 100 76.7500000000 False False 72 75 83 65 93 73 74 79 2709 3200.7800000000 91 2709 16 15 3200.3100000000 3201.3600000000 1.0500000000 712 9727 1.0000000000 1 1 3200.7800000000 100.0000000000 15 100 77.9333333333 False False 63 87 72 73 59 87 79 81 66 71 99 60 79 91 102 2710 954.7400000000 92 2710 13 12 953.7100000000 955.2100000000 1.5000000000 1 8451 1.0000000000 1 1 954.7400000000 100.0000000000 12 100 150.7500000000 False False 67 418 116 91 361 128 66 65 91 202 97 107 2711 956.5000000000 92 2711 18 18 956.1500000000 956.8300000000 0.6800000000 1 7144 1.0000000000 1 1 956.5000000000 100.0000000000 18 100 265.9444444444 False False 311 380 316 156 132 179 336 346 159 281 265 322 301 319 330 216 219 219 2712 958.4500000000 92 2712 12 12 958.1400000000 958.7300000000 0.5900000000 3 5816 10.0000000000 1 1 958.4500000000 100.0000000000 12 100 338.8333333333 False False 352 151 386 469 375 344 358 490 286 77 419 359 2713 974.3600000000 92 2713 60 52 973.7300000000 975.5400000000 1.8100000000 9 8457 1.0000000000 1 2 974.3300000000 101.2578729625 52 100 138.8076923076 False False 180 154 106 155 146 70 81 140 168 179 126 154 131 117 131 124 71 166 130 226 155 139 152 159 127 123 143 169 147 139 149 182 157 177 63 90 203 148 181 155 166 124 147 124 103 105 78 113 187 158 112 88 2714 980.1400000000 92 2714 41 25 978.6600000000 980.9000000000 2.2400000000 9 13974 1.0000000000 1 1 980.1400000000 100.0000000000 25 100 98.0800000000 False False 95 70 61 92 105 115 127 85 79 111 95 100 103 113 114 114 97 87 110 101 106 79 109 97 87 2715 981.7700000000 92 2715 16 12 981.2100000000 982.5500000000 1.3400000000 9 3936 3.0000000000 1 1 981.7700000000 100.0000000000 12 100 93.9166666666 False False 103 59 106 82 119 103 115 76 91 119 69 85 2716 1015.2000000000 92 2716 11 9 1014.7400000000 1015.5600000000 0.8200000000 24 8993 1.0000000000 1 1 1015.2000000000 100.0000000000 9 100 69.1111111111 False False 86 60 60 71 64 100 68 54 59 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 2717 1031.5000000000 92 2717 55 55 1031.1400000000 1032.3800000000 1.2400000000 29 3799 0.8846153846 16 26 1031.5000000000 393.7692762555 55 100 1114.9090909090 False False 1221 1832 636 1561 1428 952 643 273 1163 487 591 1825 262 1463 249 1424 679 1552 1784 452 492 1333 1439 1334 744 1781 1615 1650 1342 1204 855 1490 1378 1482 1403 1093 846 833 876 1623 1506 1698 1194 1366 1474 293 1261 192 557 581 800 1483 1606 1146 873 2718 1084.7600000000 92 2718 59 52 1083.9900000000 1085.6600000000 1.6700000000 48 6343 1.0000000000 1 1 1084.7600000000 100.0000000000 52 100 171.9615384615 False False 175 108 278 154 115 300 205 99 165 112 212 117 88 268 189 289 112 118 164 234 205 130 147 165 146 82 144 165 111 215 172 170 139 157 262 329 393 136 147 106 156 151 96 123 248 133 200 163 140 156 104 249 2719 1088.4600000000 92 2719 37 33 1087.6900000000 1089.4200000000 1.7300000000 48 4323 1.0000000000 1 1 1088.4600000000 100.0000000000 33 100 109.4545454545 False False 65 121 131 116 126 104 67 100 140 115 73 112 79 110 108 94 116 133 87 74 162 150 113 122 87 98 118 115 130 94 115 103 134 2720 1131.1200000000 92 2720 42 32 1130.3000000000 1132.0400000000 1.7400000000 70 1872 2.0000000000 1 1 1131.1200000000 100.0000000000 32 100 128.9375000000 False False 167 187 118 102 94 339 104 100 144 84 124 186 86 181 57 73 225 75 76 144 206 74 129 52 75 83 204 106 112 116 123 180 2721 1140.5700000000 92 2721 61 51 1139.5500000000 1141.6800000000 2.1300000000 71 3034 0.7500000000 2 4 1140.5200000000 110.2630986633 51 100 156.3137254901 False False 150 135 242 153 161 118 155 94 88 174 193 82 193 186 170 209 166 107 166 152 189 95 217 176 190 156 140 141 143 175 177 168 182 163 182 94 180 179 187 144 156 168 69 140 123 187 121 187 190 122 137 2722 1152.8000000000 92 2722 40 30 1152.2500000000 1153.5400000000 1.2900000000 74 11956 1.0000000000 1 1 1152.8000000000 100.0000000000 30 100 99.4666666666 False False 141 61 135 62 67 74 92 114 69 76 153 77 82 161 158 125 147 142 110 110 67 95 129 109 76 71 65 66 55 95 2723 1167.0600000000 92 2723 49 41 1165.8500000000 1168.6200000000 2.7700000000 80 7942 3.0000000000 1 1 1167.0600000000 100.0000000000 41 100 189.0243902439 False False 207 228 148 177 226 196 185 181 153 202 219 190 185 195 184 152 210 161 204 206 219 172 195 181 188 162 212 175 172 122 189 188 207 230 201 221 140 203 241 205 118 2724 1178.5300000000 92 2724 42 29 1178.0500000000 1179.1800000000 1.1300000000 86 3773 0.7500000000 3 4 1178.5400000000 170.6527317428 29 100 136.4827586206 False False 187 114 113 84 82 164 106 71 137 220 226 145 252 173 134 123 161 197 122 114 147 138 76 150 145 68 159 99 51 2725 1182.2200000000 92 2725 8 8 1182.0700000000 1182.5300000000 0.4600000000 88 8244 1.0000000000 1 1 1182.2200000000 100.0000000000 8 100 64.7500000000 False False 53 65 72 71 57 59 59 82 2726 1196.6800000000 92 2726 16 15 1196.1300000000 1197.1100000000 0.9800000000 91 3753 0.5000000000 5 6 1196.7600000000 111.8183701160 15 100 97.8666666666 False False 62 107 227 55 112 90 77 73 92 140 65 126 60 75 107 2727 1200.1100000000 92 2727 16 13 1199.6500000000 1200.6500000000 1.0000000000 93 5448 1.0000000000 1 1 1200.1100000000 100.0000000000 13 100 66.0769230769 False False 81 71 81 56 59 56 72 57 62 75 66 64 59 2728 1236.1100000000 92 2728 79 54 1235.1800000000 1237.0700000000 1.8900000000 108 14884 1.0000000000 1 1 1236.1100000000 100.0000000000 54 100 122.4074074074 False False 141 112 111 133 122 109 113 124 114 134 100 111 95 140 128 106 107 157 144 136 121 160 137 80 153 146 126 143 161 97 125 136 132 161 100 75 117 153 124 120 119 115 127 106 129 154 139 119 89 101 120 79 119 90 2729 1253.0000000000 92 2729 49 47 1252.3300000000 1253.5800000000 1.2500000000 114 4373 50.0000000000 1 1 1253.0000000000 100.0000000000 47 100 400.9148936170 False False 338 263 558 427 395 387 569 310 177 505 504 358 384 249 419 469 605 470 574 182 588 352 438 503 449 412 656 459 283 434 290 162 517 352 553 488 484 153 624 156 270 320 282 561 438 221 255 2730 1259.6100000000 92 2730 19 18 1258.9400000000 1260.2400000000 1.3000000000 118 12628 1.0000000000 1 1 1259.6100000000 100.0000000000 18 100 65.3888888888 False False 73 74 77 67 58 59 65 84 80 67 51 56 72 52 53 57 67 65 2731 1262.5200000000 92 2731 19 14 1261.9900000000 1263.1600000000 1.1700000000 118 2034 7.0000000000 1 1 1262.5200000000 100.0000000000 14 100 136.7142857142 False False 136 174 85 261 161 89 55 113 187 104 167 96 81 205 2732 1296.4100000000 92 2732 39 29 1295.5300000000 1297.0200000000 1.4900000000 130 10161 1.0000000000 1 1 1296.4100000000 100.0000000000 29 100 253.9310344827 False False 114 201 827 70 154 437 127 61 119 971 838 123 228 93 309 131 102 237 133 105 126 374 79 142 87 475 515 94 92 2733 1312.6500000000 92 2733 34 29 1311.8400000000 1313.3800000000 1.5400000000 137 8915 1.0000000000 1 1 1312.6500000000 100.0000000000 29 100 77.0344827586 False False 78 90 69 60 60 64 64 67 82 96 94 91 63 63 83 81 77 64 67 76 97 63 71 84 105 105 101 59 60 2734 1322.0900000000 92 2734 55 47 1321.7000000000 1322.6500000000 0.9500000000 142 2070 0.6666666666 1 3 1322.0900000000 151.0178678895 47 100 168.5319148936 False False 158 275 115 199 200 174 158 132 62 223 187 198 213 206 207 200 164 154 162 203 200 205 158 165 152 205 194 151 158 136 152 153 65 163 108 200 134 153 203 123 186 206 74 166 205 138 178 2735 1347.2300000000 92 2735 51 44 1346.6100000000 1347.8200000000 1.2100000000 153 14220 1.0000000000 1 1 1347.2300000000 100.0000000000 44 100 99.7954545454 False False 92 121 135 104 79 73 64 130 130 99 88 135 131 76 109 82 98 118 106 106 90 89 87 91 115 123 90 86 68 95 63 144 81 143 65 111 90 97 78 99 89 128 89 104 2736 1350.2700000000 92 2736 18 16 1349.8900000000 1350.8800000000 0.9900000000 154 4219 0.4210526315 10 19 1350.0000000000 139.4688235882 16 100 104.5625000000 False False 101 106 139 63 82 212 183 98 59 72 70 79 62 140 133 74 2737 1370.8100000000 92 2737 50 50 1370.3200000000 1371.2300000000 0.9100000000 162 5179 0.6000000000 5 10 1370.7600000000 194.4095528602 50 100 318.1600000000 False False 241 426 272 284 358 362 275 300 228 360 402 365 368 352 440 358 64 288 291 263 177 396 404 400 413 316 349 349 371 289 322 330 266 373 206 355 377 435 258 266 251 71 251 369 380 133 407 442 333 322 2738 1382.7800000000 92 2738 35 25 1381.9800000000 1383.3800000000 1.4000000000 167 10726 1.0000000000 1 1 1382.7800000000 100.0000000000 25 100 77.0800000000 False False 76 130 72 55 85 83 72 68 66 77 82 84 76 63 74 91 74 72 58 84 71 76 78 101 59 2739 1390.1800000000 92 2739 58 48 1389.4500000000 1390.7800000000 1.3300000000 171 9499 1.0000000000 1 1 1390.1800000000 100.0000000000 48 100 120.7500000000 False False 78 206 109 113 132 99 90 107 113 184 130 104 74 134 172 128 125 124 98 139 155 186 131 84 110 75 154 106 139 114 110 91 161 111 126 78 122 107 173 68 111 114 112 84 124 131 158 102 2740 1411.0000000000 92 2740 60 45 1410.2600000000 1411.7500000000 1.4900000000 182 8214 1.0000000000 1 1 1411.0000000000 100.0000000000 45 100 108.1555555555 False False 67 124 140 123 103 108 120 102 149 130 81 77 124 150 133 62 81 196 128 190 130 85 87 86 136 108 111 86 111 84 99 101 86 88 96 99 122 89 104 76 95 92 125 102 81 2741 1421.0800000000 92 2741 13 7 1420.5700000000 1421.8500000000 1.2800000000 188 6914 1.0000000000 1 1 1421.0800000000 100.0000000000 7 100 78.7142857142 False False 54 89 65 59 84 91 109 2742 1442.1600000000 92 2742 10 10 1441.6800000000 1442.4900000000 0.8100000000 196 5435 1.0000000000 1 1 1442.1600000000 100.0000000000 10 100 67.8000000000 False False 74 69 76 70 64 65 63 73 65 59 2743 1463.0400000000 92 2743 58 48 1462.6600000000 1463.6400000000 0.9800000000 206 1049 2.0000000000 1 1 1463.0400000000 100.0000000000 48 100 168.0208333333 False False 116 230 154 164 189 199 168 203 142 230 205 162 153 172 184 200 116 161 244 262 189 311 143 141 179 251 133 153 160 102 140 92 163 87 126 180 152 154 154 255 123 147 161 110 186 134 131 154 2744 1475.8500000000 92 2744 62 43 1475.1000000000 1476.5500000000 1.4500000000 211 13739 1.0000000000 1 1 1475.8500000000 100.0000000000 43 100 122.0232558139 False False 81 88 58 110 98 119 63 89 309 89 82 59 92 108 351 84 85 64 64 82 185 104 79 123 100 129 91 102 108 238 143 67 86 132 296 85 274 92 89 114 115 245 75 2745 1500.1800000000 92 2745 65 44 1499.0800000000 1500.9700000000 1.8900000000 221 12564 1.0000000000 1 1 1500.1800000000 100.0000000000 44 100 73.7954545454 False False 66 90 67 73 63 84 64 69 64 79 75 72 97 77 72 63 98 61 80 101 64 85 72 95 63 83 60 84 78 76 60 71 59 83 69 56 91 86 64 70 66 67 70 60 2746 1522.4600000000 92 2746 11 10 1522.2200000000 1522.7100000000 0.4900000000 232 11338 1.0000000000 1 1 1522.4600000000 100.0000000000 10 100 63.9000000000 False False 62 70 56 53 52 67 71 57 84 67 2747 1527.9000000000 92 2747 53 37 1527.0900000000 1528.6400000000 1.5500000000 234 4160 3.3333333333 2 3 1527.9000000000 218.0454251616 37 100 113.7837837837 False False 76 76 150 139 84 80 127 176 80 99 151 218 86 74 163 129 142 102 82 68 140 64 143 88 70 141 127 109 134 69 145 98 77 90 124 202 87 2748 1557.7800000000 92 2748 61 44 1556.9300000000 1558.5100000000 1.5800000000 250 9043 1.0000000000 1 1 1557.7800000000 100.0000000000 44 100 120.5227272727 False False 122 204 121 73 90 89 106 133 94 114 180 181 211 102 148 115 156 110 138 126 123 78 114 86 158 115 132 66 68 164 137 88 147 92 198 117 81 59 54 84 95 136 209 89 2749 1570.5700000000 92 2749 9 7 1569.9500000000 1571.0400000000 1.0900000000 256 7566 1.0000000000 1 1 1570.5700000000 100.0000000000 7 100 72.1428571428 False False 53 53 69 59 89 116 66 2750 1583.7300000000 92 2750 19 12 1583.2700000000 1584.5000000000 1.2300000000 262 13982 1.0000000000 1 1 1583.7300000000 100.0000000000 12 100 77.8333333333 False False 67 102 113 54 75 89 55 52 59 104 102 62 2751 1599.4900000000 92 2751 19 13 1598.6000000000 1600.1200000000 1.5200000000 272 15151 1.0000000000 1 1 1599.4900000000 100.0000000000 13 100 67.9230769230 False False 62 60 59 76 82 72 65 67 75 91 52 60 62 2752 1612.5500000000 92 2752 9 9 1612.1300000000 1612.5900000000 0.4600000000 276 356 2.0000000000 2 2 1612.5800000000 100.0000000000 9 100 73.5555555555 False False 56 61 54 80 57 76 56 130 92 2753 1631.4800000000 92 2753 50 47 1631.0600000000 1631.9200000000 0.8600000000 284 3061 3.0000000000 1 1 1631.4800000000 100.0000000000 47 100 535.5957446808 False False 310 657 447 635 441 994 174 740 970 771 206 595 417 321 745 656 668 98 142 645 485 465 543 639 607 248 299 822 647 169 423 305 86 631 300 267 56 830 703 1357 1309 666 774 751 130 140 889 2754 1644.8500000000 92 2754 40 31 1644.2500000000 1645.3700000000 1.1200000000 289 818 0.2727272727 6 11 1644.8600000000 114.8977509769 31 100 89.6451612903 False False 109 88 75 84 86 64 70 61 107 106 86 95 153 59 97 60 83 103 55 84 87 64 87 65 115 78 179 73 135 108 63 2755 1665.0300000000 92 2755 56 41 1664.2400000000 1665.6200000000 1.3800000000 296 2441 2.0000000000 1 1 1665.0300000000 100.0000000000 41 100 116.6829268292 False False 252 131 99 146 95 111 72 127 128 103 127 100 127 134 67 67 66 109 144 64 173 179 83 150 161 58 210 149 89 101 100 126 88 69 106 141 113 79 165 111 64 2756 1707.8000000000 92 2756 44 33 1706.8200000000 1708.6300000000 1.8100000000 319 4889 1.0000000000 1 1 1707.8000000000 100.0000000000 33 100 74.8181818181 False False 64 71 71 85 71 78 89 66 91 72 76 56 62 86 54 51 77 90 83 62 78 58 100 85 97 67 71 72 91 72 59 77 87 2757 1745.7400000000 92 2757 19 13 1745.1900000000 1746.5600000000 1.3700000000 333 2247 1.0000000000 2 2 1745.6000000000 100.0000000000 13 100 67.1538461538 False False 59 68 68 60 59 56 78 85 69 91 57 64 59 2758 1789.6800000000 92 2758 48 43 1789.1000000000 1790.2500000000 1.1500000000 345 6045 0.6666666666 1 3 1789.4900000000 322.5311154193 43 100 186.4186046511 False False 100 209 163 213 160 186 138 248 166 240 168 184 226 196 134 195 129 282 181 226 145 166 174 217 181 217 188 79 308 187 187 137 198 104 219 216 225 168 169 189 180 244 174 2759 1799.5700000000 92 2759 56 55 1799.2100000000 1800.0500000000 0.8400000000 347 5040 6.0000000000 1 1 1799.5700000000 100.0000000000 55 100 917.2363636363 False False 1045 893 1058 977 890 827 992 656 983 849 758 885 618 1019 820 1070 951 908 936 872 894 904 1043 774 962 966 1019 920 966 741 814 943 1119 889 852 940 970 1016 1036 881 965 1155 1027 893 937 770 570 665 1012 997 978 1041 1133 1012 637 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 2760 1811.6000000000 92 2760 48 48 1811.2200000000 1812.5200000000 1.3000000000 348 162 0.9237288135 114 118 1811.6000000000 136.2766892566 48 100 1071.0416666666 False False 969 1050 1061 986 1052 1038 1055 1092 962 1413 1049 1007 1049 919 1422 1041 1057 1059 1002 984 1391 1022 1162 1054 1064 1032 1060 1029 946 1010 976 1054 1305 1050 1002 1082 939 1031 1334 1084 1214 969 1029 1039 1065 967 1142 1091 2761 1815.5200000000 92 2761 38 37 1813.9800000000 1816.2600000000 2.2800000000 348 309 10.0000000000 1 1 1815.5200000000 100.0000000000 37 100 769.6486486486 False False 879 161 822 914 838 626 963 1041 868 833 863 114 956 934 999 796 950 890 879 514 965 739 886 673 886 412 318 879 775 948 917 822 935 869 875 237 501 2762 1839.7800000000 92 2762 66 47 1838.7100000000 1840.7800000000 2.0700000000 358 1906 5.0000000000 1 1 1839.7800000000 100.0000000000 47 100 150.8723404255 False False 115 239 163 127 168 201 145 150 70 122 226 175 180 143 167 140 151 158 155 118 127 174 206 206 137 126 195 167 93 159 175 52 100 143 153 182 186 100 75 169 82 168 214 182 204 86 117 2763 1848.6000000000 92 2763 30 21 1847.7200000000 1849.0600000000 1.3400000000 362 2191 2.0000000000 1 1 1848.6000000000 100.0000000000 21 100 98.0476190476 False False 90 150 111 74 88 64 73 64 301 121 131 74 93 77 114 112 74 69 65 52 62 2764 1874.7300000000 92 2764 17 15 1874.0700000000 1875.0300000000 0.9600000000 372 734 0.1206896551 53 58 1874.7800000000 155.3091607500 15 100 94.8000000000 False False 102 136 93 61 222 158 72 61 94 103 64 73 58 56 69 2765 1900.2200000000 92 2765 84 54 1899.3300000000 1901.1100000000 1.7800000000 382 13892 1.0000000000 1 1 1900.2200000000 100.0000000000 54 100 105.2777777777 False False 120 128 95 87 112 77 118 113 106 86 137 94 95 83 98 93 113 124 109 136 92 102 99 121 91 117 120 89 70 101 124 110 106 100 99 114 108 117 69 111 125 143 119 111 89 100 106 105 85 104 95 116 117 86 2766 1929.8200000000 92 2766 72 44 1928.5300000000 1931.0600000000 2.5300000000 391 15048 1.0000000000 1 1 1929.8200000000 100.0000000000 44 100 92.5681818181 False False 77 91 72 71 83 72 66 122 109 88 73 91 89 101 72 66 131 115 93 78 119 79 84 101 106 101 93 105 67 132 72 75 92 108 67 102 110 94 54 151 106 122 76 97 2767 1939.9300000000 92 2767 48 48 1939.0900000000 1940.6700000000 1.5800000000 397 1376 6.2352941176 17 17 1939.9200000000 100.0000000000 48 100 565.2083333333 False False 729 938 472 449 615 547 705 705 271 148 602 560 772 406 180 971 530 914 941 1145 173 1036 264 662 775 896 381 893 443 668 437 641 148 367 445 726 431 826 142 895 117 527 542 559 617 326 122 471 2768 1943.9600000000 92 2768 18 16 1943.2400000000 1944.6200000000 1.3800000000 398 6396 0.6666666666 2 3 1943.9600000000 134.7329439559 16 100 126.8125000000 False False 201 73 76 131 115 60 252 172 86 71 252 108 144 55 85 148 2769 1997.3600000000 92 2769 67 46 1996.4000000000 1998.6100000000 2.2100000000 413 470 2.0000000000 1 1 1997.3600000000 100.0000000000 46 100 105.0434782608 False False 180 171 137 73 89 89 135 125 77 100 125 84 73 76 77 106 183 84 99 121 137 111 136 84 106 108 134 102 124 128 87 87 93 69 63 84 97 94 53 68 119 152 117 109 87 79 2770 2078.4600000000 92 2770 54 48 2077.5600000000 2079.0100000000 1.4500000000 441 4074 8.0000000000 2 2 2078.4800000000 100.0000000000 48 100 274.5000000000 False False 158 249 170 267 250 283 365 309 304 259 290 280 354 249 252 323 182 367 302 431 274 304 280 308 342 345 232 346 226 200 263 151 196 235 299 338 309 308 218 357 185 289 277 188 235 283 214 330 2771 2136.8800000000 92 2771 59 48 2136.0400000000 2138.6200000000 2.5800000000 457 4876 1.0000000000 1 1 2136.8800000000 100.0000000000 48 100 738.7500000000 False False 854 518 722 784 770 762 816 867 909 741 635 792 822 686 602 666 711 608 613 782 823 611 706 629 714 699 529 724 784 705 754 734 632 826 723 689 801 793 809 677 584 900 823 703 1007 751 766 904 2772 2200.2800000000 92 2772 62 52 2199.6500000000 2200.8900000000 1.2400000000 475 6617 1.0000000000 1 1 2200.2800000000 100.0000000000 52 100 112.1153846153 False False 72 139 109 117 119 126 119 78 118 113 76 138 98 112 128 118 110 104 123 108 83 129 132 108 128 115 85 81 124 105 137 122 129 111 132 102 93 114 128 117 117 93 84 99 156 93 117 152 79 121 125 94 2773 2243.3000000000 92 2773 47 47 2242.6000000000 2243.7400000000 1.1400000000 483 3321 7.0000000000 1 1 2243.3000000000 100.0000000000 47 100 423.4468085106 False False 385 430 384 397 354 473 525 368 507 423 398 395 344 540 627 595 450 506 416 455 477 422 409 293 420 387 396 388 362 428 384 442 498 424 471 382 445 384 528 255 277 380 316 478 515 475 294 2774 2278.1900000000 92 2774 49 48 2277.2300000000 2279.0400000000 1.8100000000 492 1510 2.6250000000 2 8 2278.2600000000 244.7552713612 48 100 559.9375000000 False False 511 455 604 555 689 536 537 574 502 557 679 585 559 557 525 691 732 548 580 516 619 625 484 520 604 654 687 606 427 513 485 501 602 545 583 623 663 489 756 405 64 521 745 473 538 533 524 596 2775 2283.8600000000 92 2775 28 25 2283.0100000000 2284.8300000000 1.8200000000 493 10475 1.0000000000 1 1 2283.8600000000 100.0000000000 25 100 80.8400000000 False False 95 87 80 86 92 96 83 85 67 92 69 69 104 60 68 89 80 77 81 58 108 68 76 87 64 2776 2326.7000000000 92 2776 39 35 2325.8200000000 2327.4800000000 1.6600000000 505 24 3.0000000000 1 1 2326.7000000000 100.0000000000 35 100 162.8857142857 False False 179 110 134 417 276 184 79 461 236 210 64 103 342 58 96 71 142 112 354 162 161 93 398 70 87 60 73 64 108 200 60 90 332 62 53 2777 2381.0600000000 92 2777 53 48 2380.5500000000 2381.6300000000 1.0800000000 521 7600 1.0000000000 1 1 2381.0600000000 100.0000000000 48 100 246.8333333333 False False 249 469 325 251 167 246 270 304 231 135 219 290 248 230 212 321 212 378 311 392 198 348 202 226 257 210 188 340 278 223 292 306 214 291 118 199 221 276 186 287 149 219 235 152 254 223 144 152 2778 2616.6100000000 92 2778 47 47 2615.9800000000 2617.0900000000 1.1100000000 569 6066 1.0000000000 1 1 2616.6100000000 100.0000000000 47 100 391.5957446808 False False 422 361 397 350 314 372 385 410 503 377 362 356 417 426 484 367 398 386 403 454 362 402 328 365 356 361 329 402 518 399 357 411 435 491 347 432 315 418 382 410 392 327 386 409 373 423 331 2779 2620.6600000000 92 2779 43 42 2619.1700000000 2622.1800000000 3.0100000000 569 1119 33.0000000000 1 1 2620.6600000000 100.0000000000 42 100 326.6428571428 False False 161 87 307 226 380 390 427 413 205 353 177 413 293 353 100 392 375 445 214 453 220 404 348 412 310 411 464 334 329 431 394 415 396 434 182 424 367 217 136 393 352 182 92539660-12ad-4c0d-9dea-43d836c92998 NA A279007 101 True False False 1 2780 2798.6600000000 92 2780 54 54 2798.1400000000 2799.2000000000 1.0600000000 617 425 0.7857142857 16 28 2798.7500000000 309.9130752659 54 100 2343.7962962963 False False 2264 1412 2517 2578 2012 2191 1995 565 2914 3296 1826 2355 1090 3651 395 2794 3836 1194 4791 1288 2174 3073 2128 2224 2897 2803 3315 2325 4051 1707 988 2628 3408 2121 865 3195 2826 3101 1873 1612 2417 2811 2986 2039 1833 2752 1938 323 2017 2041 3695 3742 2651 1042 2781 2817.4200000000 92 2781 23 20 2816.5900000000 2818.1900000000 1.6000000000 620 3289 0.6666666666 3 6 2817.5600000000 104.6474546200 20 100 104.9000000000 False False 97 68 184 138 73 91 64 135 125 115 80 168 74 74 58 117 66 91 88 192 2782 2826.2400000000 92 2782 28 19 2825.4000000000 2827.4400000000 2.0400000000 625 5611 0.2000000000 4 10 2826.1500000000 118.8384979783 19 100 86.2631578947 False False 63 73 125 65 78 95 163 73 62 84 118 99 83 107 68 52 73 95 63 2783 953.9900000000 93 2783 19 16 953.3900000000 955.1000000000 1.7100000000 1 12393 1.0000000000 1 1 953.9900000000 100.0000000000 16 100 98.3125000000 False False 75 130 97 55 57 134 96 101 147 77 82 103 101 143 65 110 2784 974.3400000000 93 2784 59 47 973.5700000000 975.6800000000 2.1100000000 9 8382 1.0000000000 1 1 974.3400000000 100.0000000000 47 100 100.3404255319 False False 114 77 135 91 116 131 74 115 98 69 120 80 121 86 155 119 100 127 73 68 79 102 117 99 112 115 88 98 133 68 58 106 105 133 120 129 107 151 96 65 67 52 64 123 99 84 77 2785 979.6300000000 93 2785 60 33 978.1000000000 980.4500000000 2.3500000000 9 9850 1.0000000000 1 1 979.6300000000 100.0000000000 33 100 95.0909090909 False False 140 106 88 92 88 67 64 99 90 133 76 112 113 73 144 88 77 134 75 99 104 98 130 71 109 68 63 62 66 89 83 147 90 2786 984.0400000000 93 2786 60 52 983.4200000000 985.2200000000 1.8000000000 9 5442 1.0000000000 1 1 984.0400000000 100.0000000000 52 100 152.8076923076 False False 129 259 129 203 173 106 112 68 174 83 111 176 87 160 105 164 93 178 168 75 171 121 168 177 256 231 132 170 161 122 158 209 191 174 154 129 112 185 208 149 175 189 150 146 150 112 66 185 173 195 188 86 2787 1015.3900000000 93 2787 29 19 1014.1600000000 1016.7900000000 2.6300000000 24 6930 1.0000000000 1 1 1015.3900000000 100.0000000000 19 100 74.1052631578 False False 80 77 82 76 56 54 83 81 68 62 77 57 57 102 92 82 75 61 86 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 2788 1031.5100000000 93 2788 55 55 1031.2000000000 1032.5000000000 1.3000000000 29 3799 0.8846153846 14 26 1031.5000000000 414.4499072138 55 100 1174.6000000000 False False 1206 1893 691 1564 1524 991 645 293 1257 462 647 1803 267 1565 283 1533 621 1732 1821 596 492 1455 1425 1505 671 1814 1726 1811 1431 1434 982 1710 1543 1588 1397 1216 858 934 952 1599 1427 1759 1223 1388 1553 330 1293 191 505 594 796 1439 1789 1351 1028 2789 1087.6400000000 93 2789 83 44 1084.3900000000 1089.6000000000 5.2100000000 48 14499 1.0000000000 1 1 1087.6400000000 100.0000000000 44 100 99.7727272727 False False 105 64 88 85 85 81 119 98 68 90 73 69 171 98 124 104 94 121 110 115 112 136 78 88 87 59 111 125 70 106 112 109 122 141 66 102 99 102 63 77 105 140 127 91 2790 1131.4300000000 93 2790 23 19 1130.7800000000 1132.3000000000 1.5200000000 70 1865 0.7500000000 3 4 1131.5100000000 185.1511970635 19 100 112.0526315789 False False 109 123 81 83 267 69 80 122 69 113 166 63 155 82 83 64 115 165 120 2791 1140.5100000000 93 2791 47 30 1139.6000000000 1141.7900000000 2.1900000000 71 11848 1.0000000000 1 1 1140.5100000000 100.0000000000 30 100 73.7333333333 False False 65 65 60 81 89 56 77 93 56 54 70 96 86 57 100 77 96 57 89 65 75 82 68 70 78 66 97 53 77 57 2792 1157.6600000000 93 2792 18 14 1156.9000000000 1158.4300000000 1.5300000000 77 7758 1.0000000000 1 1 1157.6600000000 100.0000000000 14 100 75.0714285714 False False 97 68 100 62 85 70 56 64 61 68 69 75 90 86 2793 1167.0600000000 93 2793 59 42 1165.6900000000 1169.0800000000 3.3900000000 80 9180 1.0000000000 1 1 1167.0600000000 100.0000000000 42 100 109.4285714285 False False 96 126 79 125 142 82 120 105 100 111 155 104 126 64 96 72 123 63 130 138 111 94 104 121 121 121 140 91 119 86 123 137 159 111 100 58 134 97 93 147 83 89 2794 1178.3900000000 93 2794 63 49 1177.2800000000 1179.2500000000 1.9700000000 86 3545 1.0000000000 1 1 1178.3900000000 100.0000000000 49 100 256.8163265306 False False 534 290 358 292 179 187 78 438 109 57 75 310 82 247 204 135 382 112 456 544 452 541 97 585 131 332 273 381 95 553 154 330 267 352 184 440 241 487 87 408 86 74 89 178 107 282 106 91 112 2795 1182.2500000000 93 2795 49 34 1181.7400000000 1183.2700000000 1.5300000000 88 6192 1.0000000000 1 1 1182.2500000000 100.0000000000 34 100 96.1470588235 False False 94 112 68 107 72 57 101 124 79 96 155 101 144 142 152 77 60 66 68 99 67 83 66 130 131 89 84 54 76 73 79 128 147 88 2796 1190.5800000000 93 2796 39 26 1189.2500000000 1191.5000000000 2.2500000000 89 15287 1.0000000000 1 1 1190.5800000000 100.0000000000 26 100 83.1538461538 False False 73 127 84 75 83 99 85 84 73 74 112 113 97 60 75 81 71 86 64 70 72 91 77 79 70 87 2797 1196.9400000000 93 2797 37 31 1196.3700000000 1197.8000000000 1.4300000000 91 3763 2.0000000000 1 1 1196.9400000000 100.0000000000 31 100 210.6451612903 False False 98 138 87 53 231 395 72 306 916 116 78 78 257 155 121 198 80 138 117 310 533 187 132 495 231 84 77 120 217 391 119 2798 1200.1100000000 93 2798 32 28 1199.5400000000 1200.8100000000 1.2700000000 93 12705 1.0000000000 1 1 1200.1100000000 100.0000000000 28 100 94.6428571428 False False 93 114 92 86 181 75 91 162 68 83 78 78 118 114 76 68 57 78 100 81 110 77 60 100 89 159 90 72 2799 1236.1500000000 93 2799 68 55 1235.1000000000 1237.0200000000 1.9200000000 108 8667 1.0000000000 1 1 1236.1500000000 100.0000000000 55 100 116.9090909090 False False 154 136 112 114 117 129 88 78 101 132 116 104 86 121 112 130 96 131 113 138 126 84 158 102 150 148 135 157 137 103 110 121 132 138 78 78 116 151 99 120 101 96 114 112 137 153 131 106 88 83 134 91 110 132 91 2800 1253.0900000000 93 2800 55 47 1252.2800000000 1253.6400000000 1.3600000000 114 4365 7.0000000000 1 1 1253.0900000000 100.0000000000 47 100 240.9148936170 False False 178 156 343 270 192 216 346 174 112 279 278 219 178 150 275 268 394 262 352 116 360 204 251 325 248 276 365 236 150 336 159 88 301 281 298 270 324 87 379 100 211 215 164 357 252 137 191 2801 1262.3200000000 93 2801 38 28 1261.9900000000 1263.0000000000 1.0100000000 118 2064 3.0000000000 1 1 1262.3200000000 100.0000000000 28 100 172.1428571428 False False 196 80 118 281 83 205 485 127 56 77 222 182 103 156 64 126 183 240 308 223 156 88 296 82 138 83 142 320 2802 1271.5600000000 93 2802 67 53 1270.8300000000 1272.2300000000 1.4000000000 121 6912 1.0000000000 1 1 1271.5600000000 100.0000000000 53 100 166.1886792452 False False 190 189 190 213 179 182 182 58 215 73 159 112 160 105 202 150 176 93 189 93 268 216 212 219 96 216 175 195 181 213 172 253 175 207 191 238 80 165 123 197 188 210 118 159 110 81 124 178 169 178 183 95 113 2803 1296.3300000000 93 2803 38 29 1295.2400000000 1297.2400000000 2.0000000000 130 13423 1.0000000000 1 1 1296.3300000000 100.0000000000 29 100 250.8275862068 False False 102 101 911 131 504 101 75 109 904 862 99 249 102 371 74 56 80 343 92 101 150 281 73 167 140 498 475 60 63 2804 1309.5400000000 93 2804 42 31 1308.8000000000 1310.2600000000 1.4600000000 136 14591 1.0000000000 1 1 1309.5400000000 100.0000000000 31 100 89.5806451612 False False 101 60 67 63 80 82 102 180 75 126 64 68 87 89 78 119 85 68 92 71 67 58 119 77 88 136 55 149 66 116 89 2805 1319.3000000000 93 2805 44 31 1318.5200000000 1320.1700000000 1.6500000000 140 10754 1.0000000000 1 1 1319.3000000000 100.0000000000 31 100 77.8387096774 False False 58 94 69 89 67 78 65 77 78 76 92 99 116 55 72 66 77 84 72 98 79 62 96 95 82 81 69 65 66 65 71 2806 1322.2800000000 93 2806 8 8 1321.7000000000 1322.5000000000 0.8000000000 142 11943 1.0000000000 1 1 1322.2800000000 100.0000000000 8 100 65.6250000000 False False 65 62 88 60 59 53 65 73 2807 1347.1400000000 93 2807 46 31 1345.8600000000 1347.7700000000 1.9100000000 153 7785 1.0000000000 1 1 1347.1400000000 100.0000000000 31 100 85.0645161290 False False 97 87 117 78 73 87 92 69 70 116 98 89 102 60 85 117 76 63 79 78 84 76 120 96 70 72 67 58 67 126 68 2808 1350.3200000000 93 2808 11 11 1349.9700000000 1350.7200000000 0.7500000000 154 4249 3.0000000000 1 1 1350.3200000000 100.0000000000 11 100 108.0000000000 False False 74 126 56 176 196 88 62 56 55 131 168 2809 1370.6600000000 93 2809 65 45 1369.7800000000 1371.4700000000 1.6900000000 162 2640 1.0000000000 1 1 1370.6600000000 100.0000000000 45 100 107.5111111111 False False 118 98 111 144 114 75 94 72 134 97 120 97 111 153 80 69 88 75 71 122 142 121 119 91 102 106 124 116 119 125 83 116 75 108 120 144 77 81 80 108 121 131 143 129 114 2810 1390.1000000000 93 2810 66 45 1389.2900000000 1390.8100000000 1.5200000000 171 6303 1.0000000000 1 1 1390.1000000000 100.0000000000 45 100 99.5777777777 False False 91 160 84 87 100 82 78 68 97 122 110 108 77 105 132 109 94 122 80 91 63 125 112 72 100 94 120 90 81 85 78 128 85 104 111 83 113 144 91 81 102 102 111 114 95 2811 1405.6900000000 93 2811 45 32 1405.1700000000 1406.3800000000 1.2100000000 180 15225 1.0000000000 1 1 1405.6900000000 100.0000000000 32 100 97.5937500000 False False 101 98 58 130 68 96 132 106 127 113 93 85 77 72 155 72 82 60 81 170 74 80 96 125 57 118 103 116 93 91 67 127 2812 1411.3100000000 93 2812 45 29 1410.5400000000 1412.4900000000 1.9500000000 182 2896 2.0000000000 1 1 1411.3100000000 100.0000000000 29 100 74.0689655172 False False 74 75 60 65 62 74 92 63 113 68 98 57 111 91 90 78 68 78 57 73 55 65 74 78 55 64 78 72 60 2813 1421.2800000000 93 2813 34 23 1420.6000000000 1422.1600000000 1.5600000000 188 12614 1.0000000000 1 1 1421.2800000000 100.0000000000 23 100 96.3913043478 False False 72 80 59 105 160 121 139 153 63 90 57 84 85 63 77 66 84 73 188 107 68 166 57 2814 1442.2700000000 93 2814 39 27 1441.4700000000 1443.2400000000 1.7700000000 196 8753 1.0000000000 1 1 1442.2700000000 100.0000000000 27 100 98.1851851851 False False 83 135 84 98 101 141 129 109 88 75 72 126 120 115 114 99 77 96 76 140 84 61 112 84 79 85 68 2815 1447.5100000000 93 2815 10 8 1447.0100000000 1447.9300000000 0.9200000000 198 9834 1.0000000000 1 1 1447.5100000000 100.0000000000 8 100 65.1250000000 False False 56 82 69 69 62 54 71 58 2816 1463.3000000000 93 2816 48 48 1462.9600000000 1463.6700000000 0.7100000000 206 5657 1.0000000000 1 1 1463.3000000000 100.0000000000 48 100 1221.7291666666 False False 630 1633 1213 798 1800 1239 1461 1330 1128 1715 1293 881 1103 1216 1153 2372 905 1187 1882 2008 1168 2005 926 813 1302 2241 1020 833 1033 1065 896 399 931 775 1041 1050 877 1153 1304 1847 1129 1176 1564 681 1521 916 819 1211 2817 1476.1200000000 93 2817 53 49 1475.5700000000 1477.0800000000 1.5100000000 211 638 2.0000000000 1 1 1476.1200000000 100.0000000000 49 100 1020.6326530612 False False 313 654 466 638 972 752 489 437 1112 3578 563 85 473 502 1407 3684 857 397 547 528 657 3150 480 865 848 726 666 1101 486 847 300 696 158 2576 1225 1074 462 697 368 3743 669 2951 686 854 414 588 866 2474 930 2818 1500.0600000000 93 2818 80 55 1499.1900000000 1500.9700000000 1.7800000000 221 14023 1.0000000000 1 1 1500.0600000000 100.0000000000 55 100 136.1454545454 False False 154 195 153 114 122 133 127 196 120 112 99 154 159 153 140 110 113 121 156 173 94 145 121 129 96 163 167 144 67 147 134 183 128 117 121 124 140 143 84 93 125 115 121 178 136 66 192 180 193 186 124 127 125 121 155 2819 1508.4000000000 93 2819 23 18 1507.4300000000 1509.1400000000 1.7100000000 226 3627 3.0000000000 1 1 1508.4000000000 100.0000000000 18 100 77.0000000000 False False 66 64 65 53 67 103 58 52 164 72 70 64 63 66 89 122 80 68 2820 1522.7800000000 93 2820 74 49 1521.6800000000 1523.6300000000 1.9500000000 232 11369 1.0000000000 1 1 1522.7800000000 100.0000000000 49 100 142.2653061224 False False 106 99 200 120 124 199 99 59 110 87 119 115 91 190 269 134 138 99 119 180 165 135 137 218 161 172 122 132 95 135 130 90 239 162 156 102 183 177 145 102 92 222 110 95 63 165 172 271 166 2821 1528.0000000000 93 2821 62 47 1527.1100000000 1528.6800000000 1.5700000000 234 4190 2.0000000000 1 1 1528.0000000000 100.0000000000 47 100 189.7659574468 False False 100 175 259 286 104 74 127 269 367 109 151 66 346 476 76 101 97 188 97 273 218 282 169 234 138 224 135 266 82 185 71 92 237 354 138 230 121 408 233 241 74 82 87 185 175 358 159 2822 1536.5900000000 93 2822 35 26 1535.6500000000 1537.1600000000 1.5100000000 240 8587 1.0000000000 1 1 1536.5900000000 100.0000000000 26 100 76.5769230769 False False 96 91 63 55 61 72 58 107 134 62 89 65 72 62 71 69 75 75 78 69 104 67 66 55 90 85 2823 1552.6400000000 93 2823 19 14 1552.1100000000 1553.4100000000 1.3000000000 248 3965 0.2727272727 11 11 1552.6700000000 100.0000000000 14 100 69.2857142857 False False 67 95 70 55 70 97 60 77 61 74 69 55 52 68 2824 1557.7000000000 93 2824 54 42 1556.9100000000 1558.6200000000 1.7100000000 250 5471 1.0000000000 1 1 1557.7000000000 100.0000000000 42 100 122.5000000000 False False 114 258 59 114 92 99 95 112 152 101 110 184 232 222 82 135 95 170 115 149 132 113 63 95 91 157 102 100 82 138 157 64 132 93 218 119 85 63 94 98 185 74 2825 1562.9700000000 93 2825 72 43 1562.1400000000 1563.9200000000 1.7800000000 253 6760 1.0000000000 1 1 1562.9700000000 100.0000000000 43 100 86.3255813953 False False 77 55 111 67 88 60 73 104 86 98 77 93 100 100 81 79 84 72 101 88 88 89 100 90 66 102 61 82 102 92 89 105 65 70 104 108 85 118 81 93 65 72 91 2826 1569.1000000000 93 2826 104 53 1567.7200000000 1570.1300000000 2.4100000000 256 13419 1.0000000000 1 1 1569.1000000000 100.0000000000 53 100 108.8679245283 False False 94 70 101 153 89 97 94 64 92 108 134 107 69 138 113 108 177 112 60 140 90 103 110 121 124 151 136 64 156 133 119 144 84 104 116 156 100 83 98 59 135 106 119 77 120 67 143 102 68 119 129 113 101 2827 1583.9200000000 93 2827 31 24 1583.2300000000 1584.5500000000 1.3200000000 262 14424 1.0000000000 1 1 1583.9200000000 100.0000000000 24 100 206.9583333333 False False 158 348 127 368 206 115 174 262 414 243 178 248 366 78 153 68 349 70 128 83 274 163 294 100 2828 1606.3100000000 93 2828 84 47 1604.6700000000 1607.1500000000 2.4800000000 273 10711 1.0000000000 1 1 1606.3100000000 100.0000000000 47 100 126.7659574468 False False 125 86 121 134 98 138 64 79 114 148 81 52 173 88 163 118 110 117 132 183 62 143 176 125 164 199 85 66 117 172 89 110 179 98 148 168 90 147 170 147 138 137 82 69 184 209 160 2829 1612.6600000000 93 2829 62 43 1611.8400000000 1613.2000000000 1.3600000000 276 11753 1.0000000000 1 1 1612.6600000000 100.0000000000 43 100 135.5813953488 False False 74 157 87 56 107 222 160 119 80 122 85 210 100 109 285 89 76 73 177 177 103 117 111 163 124 88 103 156 338 124 106 121 97 86 100 112 213 271 198 131 202 85 116 2830 1631.4900000000 93 2830 54 47 1630.9500000000 1632.2200000000 1.2700000000 284 3051 0.3846153846 2 13 1631.4900000000 779.5716990941 47 100 284.8297872340 False False 195 362 257 348 340 533 78 325 506 475 140 298 184 167 319 345 428 84 94 354 65 198 219 266 79 363 285 166 145 428 248 87 250 173 61 351 113 118 462 437 660 826 312 387 290 99 467 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 2831 1644.8600000000 93 2831 50 49 1644.5300000000 1645.0600000000 0.5300000000 289 827 0.7111111111 10 45 1644.8600000000 579.5346610317 49 100 1890.8367346938 False False 2512 2883 2197 1246 2354 2179 3115 1788 1203 823 2271 99 2131 2345 1106 540 2539 2856 2969 2798 3733 905 2103 1077 2397 1667 2952 1231 2187 1321 2598 2361 2071 826 662 1317 2507 1250 2787 746 2480 320 2324 2291 2215 3274 1362 585 1148 2832 1665.1900000000 93 2832 57 42 1664.2900000000 1666.0400000000 1.7500000000 296 2800 1.0000000000 1 2 1665.3600000000 182.7649006255 42 100 113.1666666666 False False 60 216 109 135 111 78 101 80 139 101 71 145 111 150 111 61 78 102 115 58 175 160 77 124 140 57 125 162 131 87 87 108 117 90 100 131 155 118 94 160 142 81 2833 1700.8900000000 93 2833 17 14 1700.1600000000 1701.4000000000 1.2400000000 315 9554 1.0000000000 1 2 1700.9200000000 108.2007614221 14 100 74.9285714285 False False 88 76 54 92 91 62 92 62 71 108 53 65 78 57 2834 1707.8300000000 93 2834 23 18 1707.0800000000 1708.5900000000 1.5100000000 319 15051 1.0000000000 1 1 1707.8300000000 100.0000000000 18 100 65.2777777777 False False 63 62 64 55 58 69 72 54 52 92 56 63 82 61 68 65 64 75 2835 1713.5300000000 93 2835 54 33 1712.6000000000 1714.4500000000 1.8500000000 321 11379 1.0000000000 1 1 1713.5300000000 100.0000000000 33 100 75.3636363636 False False 70 57 85 62 71 97 64 79 69 74 78 73 74 67 88 94 89 90 77 66 62 65 76 75 75 93 88 67 78 72 63 63 86 2836 1720.5200000000 93 2836 33 26 1719.6400000000 1721.2500000000 1.6100000000 324 12674 1.0000000000 1 1 1720.5200000000 100.0000000000 26 100 82.7692307692 False False 70 80 82 59 72 57 104 90 61 71 75 81 163 100 80 81 90 58 59 103 95 103 111 59 76 72 2837 1789.8400000000 93 2837 69 48 1789.2800000000 1790.8600000000 1.5800000000 345 8492 1.0000000000 1 1 1789.8400000000 100.0000000000 48 100 199.5208333333 False False 100 74 95 252 157 260 220 178 203 297 210 213 189 259 319 172 118 155 175 135 268 171 255 141 205 148 249 193 277 87 225 94 352 172 242 136 245 145 291 224 248 182 165 82 227 279 239 254 2838 1799.5100000000 93 2838 55 55 1799.0300000000 1799.9400000000 0.9100000000 347 9920 1.0000000000 1 1 1799.5100000000 100.0000000000 55 100 1391.9090909090 False False 1988 1579 775 1797 697 1195 1456 1455 1725 2137 459 532 1447 1574 2015 1583 2020 811 390 1512 2075 1289 2048 1563 1820 630 1665 1305 1303 1109 809 1300 1980 1192 1486 1770 2095 844 1506 1389 2087 1608 2005 320 1445 2031 186 1698 1706 1317 1136 1554 1302 1149 686 2839 1803.2900000000 93 2839 48 47 1802.6900000000 1804.2900000000 1.6000000000 347 5326 1.0000000000 1 1 1803.2900000000 100.0000000000 47 100 1331.0000000000 False False 242 2194 5004 477 3068 774 750 611 4417 5192 1157 737 219 766 4817 847 2321 264 628 688 4034 834 799 1791 452 1713 914 621 686 356 329 761 785 657 171 646 177 5476 758 451 236 805 1379 593 842 591 527 2840 1811.5400000000 93 2840 44 44 1811.2800000000 1812.1900000000 0.9100000000 348 7012 1.0000000000 1 1 1811.5400000000 100.0000000000 44 100 1240.8636363636 False False 1229 1338 1481 1162 1220 1181 1260 1279 1203 1305 1287 1172 1222 1091 1295 1377 1288 1212 1339 1372 1261 1293 1370 1248 1245 1132 1302 1118 1257 1189 1265 1128 1095 1254 1121 1266 1241 1153 1219 1286 1295 1076 1253 1218 2841 1815.5100000000 93 2841 39 39 1814.1100000000 1816.3000000000 2.1900000000 348 288 3.0000000000 1 1 1815.5100000000 100.0000000000 39 100 1171.2051282051 False False 1171 100 1579 1222 1373 1288 1254 1383 997 1395 1206 1274 1144 1432 1295 113 1348 1232 1284 1167 1257 1191 1361 1093 1215 1152 1245 1123 1115 1231 1113 1231 1349 1175 1319 1285 1208 1143 614 2842 1839.8400000000 93 2842 81 46 1838.5400000000 1840.8200000000 2.2800000000 358 1895 0.1739130434 5 23 1839.8500000000 229.9712441097 46 100 137.2173913043 False False 108 231 133 121 150 183 157 145 69 112 188 125 152 112 154 144 80 131 149 105 85 156 179 220 99 116 147 161 149 152 139 94 73 145 165 160 116 101 163 93 151 171 161 143 116 108 2843 1849.2000000000 93 2843 51 33 1848.3900000000 1850.0300000000 1.6400000000 362 2167 9.0000000000 1 1 1849.2000000000 100.0000000000 33 100 88.1212121212 False False 147 86 96 86 90 73 90 66 58 257 78 61 103 65 73 67 91 110 102 74 70 83 71 69 97 94 68 78 60 70 116 72 87 2844 1874.4000000000 93 2844 74 55 1873.2800000000 1875.2000000000 1.9200000000 372 11778 1.0000000000 1 1 1874.4000000000 100.0000000000 55 100 193.6181818181 False False 275 358 236 153 167 190 169 123 292 89 136 181 93 133 122 175 174 233 222 234 171 350 243 189 164 189 145 219 230 243 205 205 182 188 275 110 236 138 283 170 172 234 175 170 254 111 190 122 236 134 102 214 211 248 186 2845 1887.6500000000 93 2845 9 8 1887.4500000000 1887.9500000000 0.5000000000 376 7877 1.0000000000 1 1 1887.6500000000 100.0000000000 8 100 68.0000000000 False False 88 58 62 88 52 67 64 65 2846 1900.0700000000 93 2846 65 55 1899.4600000000 1901.0300000000 1.5700000000 382 9000 1.0000000000 1 1 1900.0700000000 100.0000000000 55 100 220.7636363636 False False 230 247 177 237 207 234 177 308 229 198 173 250 269 223 191 231 245 204 207 259 219 234 260 225 249 215 175 260 209 130 202 250 193 239 212 216 218 211 240 185 221 259 244 215 227 182 240 333 232 163 199 214 224 179 172 2847 1930.0000000000 93 2847 30 19 1928.9000000000 1930.8900000000 1.9900000000 391 3284 1.0000000000 1 1 1930.0000000000 100.0000000000 19 100 68.8421052631 False False 74 60 59 59 59 78 74 69 75 60 70 82 86 69 62 77 57 68 70 2848 1939.7700000000 93 2848 52 48 1939.0200000000 1940.4600000000 1.4400000000 397 1425 14.0000000000 1 1 1939.7700000000 100.0000000000 48 100 659.1875000000 False False 873 1248 668 516 680 664 781 974 334 233 734 613 929 438 247 899 485 1132 985 1448 225 1169 342 651 885 916 418 1041 570 632 551 568 221 484 491 890 470 829 171 1099 159 637 764 723 799 373 128 554 2849 1943.8400000000 93 2849 15 13 1943.2300000000 1944.2700000000 1.0400000000 398 12955 1.0000000000 1 1 1943.8400000000 100.0000000000 13 100 86.5384615384 False False 66 58 72 54 62 153 129 69 147 60 111 58 86 2850 1974.3400000000 93 2850 16 14 1973.4700000000 1975.3100000000 1.8400000000 406 11421 1.0000000000 1 1 1974.3400000000 100.0000000000 14 100 78.7142857142 False False 85 112 83 57 55 57 64 65 76 144 107 61 82 54 2851 1997.6700000000 93 2851 48 47 1997.2400000000 1998.3700000000 1.1300000000 413 482 5.0000000000 1 1 1997.6700000000 100.0000000000 47 100 449.7234042553 False False 608 1379 975 304 387 374 466 495 209 379 539 342 373 281 396 507 776 482 501 350 593 343 558 341 556 316 566 394 556 353 376 354 204 385 339 255 381 397 531 242 388 546 678 429 327 266 340 2852 2044.1200000000 93 2852 74 55 2043.3000000000 2044.8700000000 1.5700000000 429 3738 3.0000000000 1 1 2044.1200000000 100.0000000000 55 100 182.1818181818 False False 186 143 167 216 177 169 184 162 156 251 193 218 132 217 146 176 193 122 213 128 183 168 111 194 181 186 128 638 176 159 99 196 168 168 134 194 205 181 154 189 163 194 184 213 172 200 215 196 153 182 112 182 176 161 156 2853 2070.8200000000 93 2853 20 18 2069.8300000000 2071.4400000000 1.6100000000 438 10057 1.0000000000 1 1 2070.8200000000 100.0000000000 18 100 64.1666666666 False False 86 51 71 60 51 68 59 55 55 63 78 68 64 61 56 74 68 67 2854 2078.5200000000 93 2854 48 48 2077.9400000000 2079.1000000000 1.1600000000 441 4003 67.0000000000 2 2 2078.5200000000 100.0000000000 48 100 646.1875000000 False False 371 758 363 614 601 708 851 706 634 574 539 659 855 664 547 907 389 864 779 902 587 742 574 768 806 866 602 1017 660 410 628 345 504 597 696 766 636 696 558 890 361 649 604 392 650 592 448 688 2855 2136.7800000000 93 2855 49 48 2136.1900000000 2137.4700000000 1.2800000000 457 7181 1.0000000000 1 1 2136.7800000000 100.0000000000 48 100 1051.8125000000 False False 1241 705 1045 1014 1090 1126 1175 992 1041 1154 970 1227 983 934 1129 812 975 1140 910 1123 1072 940 1074 940 1073 1113 1034 841 879 870 1112 1149 917 1184 1225 1327 1246 979 965 1121 761 1184 1010 1019 1253 1184 1036 1193 2856 2138.2000000000 93 2856 11 11 2137.8100000000 2138.7000000000 0.8900000000 458 13484 1.0000000000 1 1 2138.2000000000 100.0000000000 11 100 865.1818181818 False False 897 600 875 1093 742 960 753 721 1094 704 1078 2857 2200.0000000000 93 2857 60 55 2199.3200000000 2200.8000000000 1.4800000000 475 14800 1.0000000000 1 1 2200.0000000000 100.0000000000 55 100 266.0727272727 False False 219 309 248 273 247 241 299 274 219 241 285 286 249 290 237 263 226 233 251 251 284 268 306 260 253 273 280 319 293 224 235 295 255 297 281 284 318 293 258 256 265 316 275 282 282 180 234 288 310 264 270 234 295 233 233 2858 2240.6800000000 93 2858 7 7 2240.3900000000 2240.9000000000 0.5100000000 483 3268 1.2500000000 8 8 2240.8200000000 100.0000000000 7 100 324.4285714285 False False 276 356 275 354 375 341 294 2859 2243.1200000000 93 2859 48 48 2242.1400000000 2244.0100000000 1.8700000000 483 12173 1.0000000000 1 1 2243.1200000000 100.0000000000 48 100 760.9375000000 False False 742 1095 753 701 759 778 797 830 621 892 691 593 696 702 692 942 870 769 1043 842 756 856 795 648 614 1078 617 582 752 693 703 705 824 737 801 784 760 866 734 998 645 602 724 683 792 710 547 711 2860 2278.2100000000 93 2860 49 49 2277.5600000000 2279.0400000000 1.4800000000 492 1587 61.0000000000 1 1 2278.2100000000 100.0000000000 49 100 1095.9387755102 False False 942 1164 1122 1107 1022 1040 1401 987 1001 933 1098 1215 984 1014 1081 1246 1193 1283 1298 1409 1003 1244 1144 1334 1074 1295 1303 1342 1279 888 1135 916 979 1199 1015 1151 1209 1158 973 1317 618 70 985 1215 832 1137 1114 1026 1206 2861 2283.9500000000 93 2861 36 31 2283.1100000000 2284.9600000000 1.8500000000 493 9422 1.0000000000 1 1 2283.9500000000 100.0000000000 31 100 90.4838709677 False False 84 127 75 112 125 60 102 64 93 66 92 97 93 106 138 80 100 118 92 76 74 96 79 78 85 82 93 84 74 79 81 2862 2326.2200000000 93 2862 10 9 2325.8800000000 2326.4300000000 0.5500000000 505 4087 1.0000000000 1 1 2326.2200000000 100.0000000000 9 100 81.5555555555 False False 53 67 94 109 60 96 86 118 51 2863 2326.9600000000 93 2863 7 7 2326.8000000000 2327.1200000000 0.3200000000 505 13 5.0000000000 1 1 2326.9600000000 100.0000000000 7 100 90.1428571428 False False 111 70 54 163 70 60 103 2864 2352.3900000000 93 2864 28 21 2351.7000000000 2353.2100000000 1.5100000000 514 3678 2.3333333333 3 3 2351.9400000000 100.0000000000 21 100 91.9523809523 False False 106 212 141 89 67 71 55 152 72 73 108 75 79 60 87 108 71 67 60 99 79 2865 2361.8900000000 93 2865 57 39 2360.7800000000 2363.3800000000 2.6000000000 515 14255 1.0000000000 1 1 2361.8900000000 100.0000000000 39 100 104.3076923076 False False 87 331 58 89 145 55 116 64 160 115 73 124 79 56 229 92 165 108 82 61 119 87 99 91 112 72 104 108 93 88 92 90 83 104 109 92 121 61 54 2866 2616.6100000000 93 2866 47 47 2615.9800000000 2617.0900000000 1.1100000000 569 1221 27.0000000000 1 1 2616.6100000000 100.0000000000 47 100 968.5106382978 False False 957 950 1028 892 1053 832 887 952 1033 993 830 940 930 1017 1201 973 1023 956 952 1012 1193 967 994 966 900 892 991 995 1116 988 830 1055 1061 1017 826 957 843 987 1126 915 935 794 1005 970 870 1119 797 2867 2620.6900000000 93 2867 43 43 2619.1700000000 2622.5600000000 3.3900000000 569 1110 0.8181818181 42 44 2621.6300000000 119.4288199386 43 100 792.0930232558 False False 147 249 788 817 832 899 903 776 784 724 511 926 772 1036 1019 160 969 960 1033 1067 1016 778 970 683 854 603 921 796 794 892 721 799 976 752 998 1016 921 930 755 418 845 997 253 2868 2786.3400000000 93 2868 59 43 2785.3600000000 2787.3200000000 1.9600000000 615 10193 1.0000000000 1 1 2786.3400000000 100.0000000000 43 100 95.7209302325 False False 131 122 108 62 103 120 78 109 129 94 66 122 61 108 70 93 91 87 110 110 113 148 70 72 62 64 95 69 105 116 95 69 112 119 92 94 85 153 54 58 109 93 95 2869 2799.1100000000 93 2869 58 55 2798.3900000000 2800.0000000000 1.6100000000 617 5963 1.0000000000 1 1 2799.1100000000 100.0000000000 55 100 287.9090909090 False False 328 196 269 261 282 315 168 114 397 364 244 224 151 415 131 428 332 201 541 101 206 393 256 321 366 328 359 308 370 327 116 335 357 243 205 450 435 339 212 176 251 316 410 274 257 375 260 104 260 296 114 491 419 236 208 2870 2903.7800000000 93 2870 36 28 2902.5600000000 2905.2700000000 2.7100000000 644 6968 1.0000000000 1 1 2903.7800000000 100.0000000000 28 100 78.2142857142 False False 73 59 92 54 85 88 76 52 80 65 104 123 61 109 90 57 102 104 66 60 58 56 86 80 83 68 65 94 2871 3200.6200000000 93 2871 8 8 3200.2100000000 3201.1500000000 0.9400000000 712 13470 1.0000000000 1 1 3200.6200000000 100.0000000000 8 100 71.8750000000 False False 54 53 83 63 67 86 105 64 2872 965.0200000000 94 2872 10 9 964.6700000000 965.6900000000 1.0200000000 7 14947 1.0000000000 1 1 965.0200000000 100.0000000000 9 100 67.3333333333 False False 69 62 82 65 55 59 66 72 76 2873 974.2200000000 94 2873 54 42 973.6000000000 974.9500000000 1.3500000000 9 3932 0.3333333333 1 6 974.2900000000 166.0287538386 42 100 92.5238095238 False False 94 87 117 87 85 93 91 77 102 80 75 98 61 102 94 162 90 103 94 89 73 80 74 114 82 57 101 108 92 126 115 102 84 107 120 101 85 76 72 65 95 76 2874 986.6200000000 94 2874 7 7 986.3200000000 987.1400000000 0.8200000000 11 11952 1.0000000000 1 1 986.6200000000 100.0000000000 7 100 68.7142857142 False False 58 74 66 95 80 55 53 2875 988.3800000000 94 2875 9 7 988.1400000000 989.0600000000 0.9200000000 11 8272 1.0000000000 1 1 988.3800000000 100.0000000000 7 100 70.7142857142 False False 80 61 66 68 61 64 95 2876 1000.6900000000 94 2876 32 22 999.3100000000 1002.3700000000 3.0600000000 17 9553 1.0000000000 1 1 1000.6900000000 100.0000000000 22 100 74.3636363636 False False 80 69 78 75 88 62 65 57 67 77 73 66 70 73 104 65 83 51 53 75 94 111 2877 1013.7600000000 94 2877 61 40 1012.7700000000 1014.8700000000 2.1000000000 23 3570 1.0000000000 1 1 1013.7600000000 100.0000000000 40 100 75.1250000000 False False 75 60 72 67 80 65 66 74 67 58 89 95 89 70 75 81 127 51 77 74 75 71 105 59 94 72 56 59 51 70 70 80 90 106 76 61 66 57 66 109 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 2878 1031.5200000000 94 2878 57 55 1031.0800000000 1032.4900000000 1.4100000000 29 3799 0.8846153846 24 26 1031.5000000000 143.2283693019 55 100 404.9272727272 False False 395 706 243 597 527 342 215 113 434 170 206 628 106 565 94 479 206 546 634 197 158 498 518 496 268 689 623 635 496 482 328 564 516 508 453 386 311 312 322 577 475 608 405 461 513 126 449 71 212 174 325 504 600 452 353 2879 1038.6400000000 94 2879 14 13 1038.2500000000 1039.4800000000 1.2300000000 31 13140 1.0000000000 1 1 1038.6400000000 100.0000000000 13 100 71.5384615384 False False 76 61 94 57 51 95 93 61 83 56 54 77 72 2880 1053.9500000000 94 2880 61 54 1052.7100000000 1055.8400000000 3.1300000000 37 14328 1.0000000000 1 1 1053.9500000000 100.0000000000 54 100 217.1296296296 False False 265 238 77 302 271 88 90 203 273 190 185 249 199 179 258 241 102 261 255 82 247 229 250 274 221 235 278 255 296 235 145 264 290 258 266 139 155 79 265 271 289 279 264 231 252 177 156 196 59 253 298 264 208 139 2881 1075.8400000000 94 2881 24 23 1075.2900000000 1077.2900000000 2.0000000000 46 12816 1.0000000000 1 1 1075.8400000000 100.0000000000 23 100 77.0000000000 False False 103 68 120 106 77 56 92 81 67 67 81 64 63 66 77 87 79 69 79 52 90 63 64 2882 1084.6800000000 94 2882 16 15 1084.2800000000 1085.5300000000 1.2500000000 48 5689 1.0000000000 2 2 1084.7000000000 100.0000000000 15 100 124.4666666666 False False 88 190 85 105 70 116 69 105 106 287 64 76 180 267 59 2883 1087.5600000000 94 2883 58 54 1086.8200000000 1088.5200000000 1.7000000000 48 9739 1.0000000000 1 1 1087.5600000000 100.0000000000 54 100 537.1481481481 False False 285 546 467 621 281 791 537 271 486 282 425 306 283 497 185 902 1266 257 567 1047 425 834 95 1158 590 439 711 969 289 455 666 876 125 237 1603 417 1177 619 232 321 760 520 149 163 168 557 152 827 800 86 622 588 566 508 2884 1091.1100000000 94 2884 29 28 1090.4300000000 1092.3600000000 1.9300000000 50 5263 1.0000000000 1 1 1091.1100000000 100.0000000000 28 100 163.9642857142 False False 269 167 116 219 76 160 298 388 81 85 231 125 161 294 91 167 72 134 88 157 220 88 100 58 285 134 80 247 2885 1117.3200000000 94 2885 45 35 1116.7300000000 1118.3700000000 1.6400000000 63 7155 1.0000000000 1 1 1117.3200000000 100.0000000000 35 100 110.3714285714 False False 152 217 66 151 107 89 156 102 98 180 140 73 74 81 78 146 100 94 63 131 105 85 82 201 73 109 120 64 81 161 102 117 100 94 71 2886 1140.4700000000 94 2886 53 37 1139.6000000000 1141.7500000000 2.1500000000 71 13682 1.0000000000 1 1 1140.4700000000 100.0000000000 37 100 81.3783783783 False False 81 81 75 85 65 82 76 87 97 74 93 83 85 58 109 108 95 78 73 55 95 86 79 77 67 58 88 104 68 65 77 76 96 101 94 71 69 2887 1167.0500000000 94 2887 32 26 1165.8400000000 1168.7300000000 2.8900000000 80 14487 1.0000000000 1 1 1167.0500000000 100.0000000000 26 100 70.4230769230 False False 75 72 98 58 61 66 88 54 61 79 56 71 68 71 74 70 92 60 70 81 62 58 63 66 83 74 2888 1178.3200000000 94 2888 57 49 1177.1800000000 1179.0800000000 1.9000000000 86 10627 1.0000000000 1 1 1178.3200000000 100.0000000000 49 100 365.3061224489 False False 826 378 488 420 161 323 647 100 92 87 421 279 285 243 94 537 123 898 896 649 962 88 897 143 445 354 594 160 859 215 428 362 555 91 246 537 281 651 77 523 125 103 82 238 111 410 135 104 177 2889 1190.7600000000 94 2889 21 18 1189.6400000000 1191.3900000000 1.7500000000 89 12168 1.0000000000 1 1 1190.7600000000 100.0000000000 18 100 72.3333333333 False False 78 57 79 79 98 59 78 66 56 71 78 55 83 78 79 81 64 63 2890 1200.1400000000 94 2890 16 15 1199.7700000000 1200.4700000000 0.7000000000 93 8131 1.0000000000 1 1 1200.1400000000 100.0000000000 15 100 69.0666666666 False False 84 64 73 67 60 90 71 72 54 69 63 72 64 76 57 2891 1204.8700000000 94 2891 34 27 1204.2000000000 1205.6500000000 1.4500000000 95 9082 1.0000000000 1 1 1204.8700000000 100.0000000000 27 100 198.7777777777 False False 77 323 331 353 202 206 79 486 403 74 69 112 55 66 233 72 62 230 324 252 80 139 107 348 367 95 222 2892 1220.7600000000 94 2892 10 10 1220.3400000000 1221.1000000000 0.7600000000 102 1892 1.0000000000 1 1 1220.7600000000 100.0000000000 10 100 58.3000000000 False False 55 58 54 51 54 61 59 61 56 74 2893 1236.4000000000 94 2893 67 44 1235.5700000000 1237.7300000000 2.1600000000 108 6430 1.0000000000 1 1 1236.4000000000 100.0000000000 44 100 81.5909090909 False False 77 85 72 74 88 72 89 80 88 87 72 95 83 88 87 76 73 88 72 107 103 84 114 72 79 64 80 97 69 82 90 81 73 80 75 81 71 82 93 71 84 90 62 60 2894 1241.9900000000 94 2894 11 7 1241.1900000000 1242.4600000000 1.2700000000 110 13023 1.0000000000 1 1 1241.9900000000 100.0000000000 7 100 77.7142857142 False False 64 74 93 89 57 80 87 2895 1253.6300000000 94 2895 41 30 1252.8400000000 1254.9800000000 2.1400000000 114 11354 1.0000000000 1 1 1253.6300000000 100.0000000000 30 100 70.5333333333 False False 98 70 54 69 59 51 51 57 70 77 67 59 97 66 67 55 56 103 64 62 88 76 67 69 79 83 76 72 79 75 2896 1260.4000000000 94 2896 66 55 1259.7500000000 1261.2400000000 1.4900000000 118 12583 1.0000000000 1 1 1260.4000000000 100.0000000000 55 100 148.7454545454 False False 183 148 187 150 170 175 172 102 182 177 124 66 98 149 139 171 179 108 152 150 109 152 140 150 205 114 118 161 185 143 107 182 213 151 158 193 214 174 141 108 166 139 128 80 133 153 129 98 125 167 106 179 169 141 168 2897 1271.9300000000 94 2897 16 15 1271.3400000000 1272.3100000000 0.9700000000 121 8821 1.0000000000 1 1 1271.9300000000 100.0000000000 15 100 73.5333333333 False False 79 67 64 71 65 55 76 111 57 81 77 71 81 85 63 2898 1296.3300000000 94 2898 44 40 1295.6600000000 1296.8600000000 1.2000000000 130 1988 0.1034482758 27 58 1296.3200000000 2407.4241640102 40 100 649.9500000000 False False 328 486 2825 177 179 638 1687 351 160 394 156 3256 74 2806 397 485 264 1206 349 61 344 172 1132 67 405 265 514 1078 118 68 98 302 140 474 262 1757 1789 322 154 258 2899 1347.3600000000 94 2899 8 8 1347.0900000000 1347.8800000000 0.7900000000 153 5273 1.0000000000 1 1 1347.3600000000 100.0000000000 8 100 67.8750000000 False False 70 72 59 55 104 58 60 65 2900 1357.4000000000 94 2900 21 17 1356.8100000000 1358.0400000000 1.2300000000 156 7169 1.0000000000 1 1 1357.4000000000 100.0000000000 17 100 74.8823529411 False False 90 67 86 81 78 70 66 65 65 96 54 64 70 77 110 57 77 2901 1390.1600000000 94 2901 28 23 1389.4500000000 1390.5300000000 1.0800000000 171 5781 2.0000000000 1 1 1390.1600000000 100.0000000000 23 100 74.7391304347 False False 101 93 66 72 103 71 71 76 67 58 59 91 55 72 76 61 95 79 64 66 77 86 60 2902 1405.7100000000 94 2902 55 45 1405.3300000000 1406.2400000000 0.9100000000 180 14881 1.0000000000 1 1 1405.7100000000 100.0000000000 45 100 127.5333333333 False False 113 145 79 197 105 78 126 99 89 89 179 68 137 230 99 155 134 156 170 85 169 209 173 121 85 89 134 214 123 135 117 173 83 105 159 142 91 129 119 119 89 100 105 148 75 2903 1428.7300000000 94 2903 20 17 1427.8800000000 1429.3500000000 1.4700000000 192 10651 1.0000000000 1 1 1428.7300000000 100.0000000000 17 100 69.5882352941 False False 63 79 52 75 60 83 56 67 70 64 91 55 58 70 67 75 98 2904 1442.2000000000 94 2904 50 42 1441.7200000000 1442.9200000000 1.2000000000 196 8629 1.0000000000 1 2 1442.2100000000 154.2335264884 42 100 98.2142857142 False False 121 83 149 60 53 65 79 65 67 82 63 125 120 138 164 82 94 112 119 74 68 69 115 148 153 68 135 155 72 117 105 161 88 66 85 108 61 89 100 62 91 94 2905 1447.3400000000 94 2905 54 44 1446.7800000000 1448.0200000000 1.2400000000 198 6790 0.6666666666 1 3 1447.3400000000 166.8815072865 44 100 90.5909090909 False False 116 58 92 89 89 92 71 105 125 90 92 67 96 115 77 70 57 82 113 136 95 110 96 66 95 83 90 80 62 102 108 94 108 64 93 103 92 77 66 84 99 89 101 97 2906 1462.9900000000 94 2906 49 48 1462.5900000000 1463.5800000000 0.9900000000 206 1017 14.0000000000 1 1 1462.9900000000 100.0000000000 48 100 264.9583333333 False False 131 382 296 203 341 275 303 288 201 343 375 230 301 262 243 493 213 266 382 442 297 502 233 219 228 398 250 199 170 211 232 134 204 189 165 267 240 224 210 407 188 202 330 123 358 191 172 205 2907 1476.1000000000 94 2907 43 35 1475.3700000000 1476.8200000000 1.4500000000 211 627 2.0000000000 1 1 1476.1000000000 100.0000000000 35 100 162.4571428571 False False 85 78 114 79 122 440 87 80 68 177 483 96 64 71 443 62 169 95 83 119 84 107 78 380 151 108 107 468 364 91 113 89 97 327 107 2908 1500.1200000000 94 2908 62 45 1499.0300000000 1500.7300000000 1.7000000000 221 6434 1.0000000000 1 1 1500.1200000000 100.0000000000 45 100 81.0222222222 False False 75 98 75 63 76 87 102 51 69 77 86 91 89 71 68 78 75 136 65 77 75 86 96 76 91 74 91 90 87 67 99 76 64 68 72 95 95 101 74 82 58 78 92 67 83 2909 1521.9200000000 94 2909 66 48 1520.9000000000 1522.5400000000 1.6400000000 232 13013 1.0000000000 1 1 1521.9200000000 100.0000000000 48 100 167.1250000000 False False 115 113 85 157 172 150 128 122 199 190 163 163 114 245 274 197 79 71 117 75 321 126 260 171 174 132 219 113 167 74 210 318 179 215 130 199 138 218 182 80 215 192 155 120 167 214 257 147 2910 1527.8200000000 94 2910 52 43 1526.9200000000 1528.5100000000 1.5900000000 234 4194 2.0000000000 1 1 1527.8200000000 100.0000000000 43 100 148.4883720930 False False 89 117 191 179 86 55 91 194 271 109 115 247 306 63 92 122 78 203 189 185 113 158 74 193 111 212 154 85 183 235 128 192 73 257 193 158 67 66 96 135 147 267 106 2911 1583.5300000000 94 2911 31 22 1582.7800000000 1583.9700000000 1.1900000000 262 2566 1.2000000000 1 5 1583.5600000000 294.2415928003 22 100 184.4545454545 False False 162 271 121 242 196 68 164 184 353 244 167 231 247 172 66 243 82 150 240 139 220 96 2912 1612.3400000000 94 2912 52 38 1611.5500000000 1612.9300000000 1.3800000000 276 386 3.0000000000 1 1 1612.3400000000 100.0000000000 38 100 114.1052631578 False False 69 143 85 101 137 130 82 115 82 154 72 55 243 54 128 155 75 118 70 116 122 76 79 129 315 124 83 110 103 98 75 126 191 122 83 161 65 90 2913 1631.3400000000 94 2913 18 13 1630.6900000000 1631.7000000000 1.0100000000 284 3051 0.3846153846 11 13 1631.4900000000 125.3335162477 13 100 73.7692307692 False False 88 83 62 64 64 73 57 53 64 103 126 56 66 2914 1644.8500000000 94 2914 52 45 1644.1500000000 1645.3100000000 1.1600000000 289 834 0.8888888888 8 9 1644.8900000000 117.6658057870 45 100 193.8444444444 False False 241 292 133 115 188 168 291 165 93 97 215 180 172 119 56 284 258 290 288 362 97 209 113 246 165 271 113 213 138 231 232 189 86 81 236 144 280 57 254 262 223 271 320 148 137 2915 1665.1900000000 94 2915 9 9 1664.9100000000 1665.5900000000 0.6800000000 296 7474 1.0000000000 1 1 1665.1900000000 100.0000000000 9 100 68.2222222222 False False 77 62 69 87 61 81 65 51 61 2916 1697.1900000000 94 2916 46 34 1696.5500000000 1697.9300000000 1.3800000000 314 13595 1.0000000000 1 1 1697.1900000000 100.0000000000 34 100 124.1470588235 False False 105 203 68 132 110 134 114 158 97 91 62 201 126 143 162 171 183 73 90 90 159 162 71 89 99 163 79 119 159 152 161 153 68 74 2917 1707.8000000000 94 2917 67 48 1707.1300000000 1708.3400000000 1.2100000000 319 14715 1.0000000000 1 1 1707.8000000000 100.0000000000 48 100 95.8125000000 False False 83 114 85 91 91 107 73 91 58 99 106 91 120 81 109 96 91 95 97 107 73 100 103 103 103 66 111 100 99 92 113 114 88 89 95 100 65 122 107 92 95 103 131 89 82 101 90 88 2918 1745.7300000000 94 2918 12 9 1745.1300000000 1746.5400000000 1.4100000000 333 2242 1.0000000000 3 3 1745.4200000000 100.0000000000 9 100 67.8888888888 False False 52 54 69 55 84 91 74 78 54 2919 1789.5700000000 94 2919 11 9 1789.1000000000 1790.1400000000 1.0400000000 345 11101 1.0000000000 2 2 1789.6400000000 100.0000000000 9 100 68.2222222222 False False 61 63 86 67 80 59 86 58 54 2920 1799.8200000000 94 2920 63 39 1799.1500000000 1800.7400000000 1.5900000000 347 8051 1.0000000000 1 1 1799.8200000000 100.0000000000 39 100 147.1794871794 False False 143 96 57 182 166 198 125 250 242 81 193 138 182 60 119 265 173 144 127 108 67 128 113 113 126 152 205 127 140 142 143 175 73 211 296 162 136 110 72 2921 1802.5200000000 94 2921 44 36 1801.0800000000 1804.2200000000 3.1400000000 347 9363 1.0000000000 1 1 1802.5200000000 100.0000000000 36 100 303.7222222222 False False 77 385 1011 562 297 776 875 139 136 619 96 677 106 78 97 1082 294 413 69 150 80 73 76 146 319 130 154 112 713 207 477 67 78 83 123 157 2922 1811.5600000000 94 2922 47 47 1811.2100000000 1812.6400000000 1.4300000000 348 334 36.0000000000 1 1 1811.5600000000 100.0000000000 47 100 874.1914893617 False False 873 872 903 828 860 794 846 876 987 919 892 788 840 834 1172 925 886 874 920 906 859 838 884 828 816 801 893 751 864 855 885 1098 838 719 911 770 872 1089 864 912 806 856 912 907 859 937 668 2923 1815.5200000000 94 2923 37 37 1814.0300000000 1816.2600000000 2.2300000000 348 255 19.0000000000 1 1 1815.5200000000 100.0000000000 37 100 783.2972972972 False False 829 875 817 764 743 865 941 918 890 790 908 498 931 911 898 472 857 764 896 391 899 671 873 816 915 600 712 851 315 893 927 802 842 821 905 559 623 2924 1839.8100000000 94 2924 56 47 1839.1000000000 1840.4700000000 1.3700000000 358 1908 2.6666666666 3 3 1839.8100000000 100.0000000000 47 100 179.0851063829 False False 115 330 177 150 199 225 183 166 76 166 271 162 238 158 188 208 181 152 192 141 133 245 225 309 127 175 189 217 119 200 166 70 115 173 197 214 222 127 101 191 117 199 262 174 185 155 132 2925 1848.4600000000 94 2925 52 43 1847.7500000000 1848.9900000000 1.2400000000 362 2203 7.0000000000 1 1 1848.4600000000 100.0000000000 43 100 144.6046511627 False False 168 429 207 93 94 94 54 93 156 82 139 140 95 112 775 171 57 106 215 92 92 158 98 113 112 155 193 94 171 205 99 84 82 161 74 122 111 64 160 103 104 153 138 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 2926 1857.6000000000 94 2926 38 31 1856.7800000000 1858.1800000000 1.4000000000 365 2299 0.2000000000 17 20 1857.6100000000 192.5388140831 31 100 110.0967741935 False False 93 289 133 70 60 111 70 63 105 70 489 87 83 158 60 70 94 100 102 87 142 78 129 93 98 72 82 62 100 86 77 2927 1874.5800000000 94 2927 28 20 1873.7200000000 1875.1100000000 1.3900000000 372 795 5.0000000000 1 1 1874.5800000000 100.0000000000 20 100 99.0000000000 False False 100 171 128 64 75 69 291 155 59 64 87 85 113 91 89 73 55 66 78 67 2928 1900.0700000000 94 2928 73 55 1899.3900000000 1901.1100000000 1.7200000000 382 9974 1.0000000000 1 1 1900.0700000000 100.0000000000 55 100 128.9454545454 False False 161 165 101 139 109 107 136 184 130 116 78 122 158 119 112 106 144 106 167 166 127 133 91 126 106 149 160 145 113 79 89 167 159 148 112 133 159 126 99 127 142 118 147 97 125 103 130 164 151 122 155 125 122 139 78 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 2929 1916.1900000000 94 2929 12 11 1915.5300000000 1916.5600000000 1.0300000000 387 2723 0.2093023255 84 86 1916.2800000000 189.0204996197 11 100 136.8181818181 False False 239 133 63 195 74 74 72 180 224 75 176 2930 1929.8500000000 94 2930 55 37 1928.8500000000 1931.0500000000 2.2000000000 391 7569 1.0000000000 1 1 1929.8500000000 100.0000000000 37 100 77.3513513513 False False 62 72 55 62 72 94 83 72 82 82 79 70 65 79 119 73 88 67 97 59 66 64 84 101 83 78 65 91 87 75 57 80 108 84 86 56 65 2931 1939.9500000000 94 2931 48 47 1939.2500000000 1940.6000000000 1.3500000000 397 1392 48.0000000000 2 2 1939.9000000000 100.0000000000 47 100 529.5744680851 False False 656 564 487 488 542 677 664 245 169 601 549 765 388 157 850 516 838 883 1127 164 921 304 543 657 818 367 981 419 591 433 573 151 354 436 720 420 675 136 921 103 480 620 530 595 307 104 401 2932 1997.4900000000 94 2932 44 38 1996.8500000000 1998.5200000000 1.6700000000 413 546 4.0000000000 1 1 1997.4900000000 100.0000000000 38 100 111.3947368421 False False 175 329 176 81 63 124 130 83 141 53 67 96 121 199 84 113 80 197 86 128 70 111 127 73 118 93 76 82 64 70 53 85 130 89 130 175 92 69 2933 2070.7000000000 94 2933 64 44 2069.9200000000 2071.5100000000 1.5900000000 438 2811 1.0000000000 1 2 2070.7200000000 105.9728766898 44 100 92.8636363636 False False 71 179 81 119 94 129 111 55 62 119 86 100 91 81 107 76 109 95 114 77 111 97 131 82 88 82 125 96 80 92 76 59 88 79 88 81 112 51 104 109 70 88 60 81 2934 2078.5500000000 94 2934 48 48 2077.8000000000 2079.0200000000 1.2200000000 441 4004 27.7500000000 3 4 2078.5300000000 133.6755798904 48 100 478.8958333333 False False 249 521 246 498 476 498 575 547 439 399 478 541 692 518 415 703 270 536 611 597 364 621 405 520 619 550 417 856 480 371 478 279 395 381 484 548 510 506 390 682 275 500 479 257 426 525 326 534 2935 2089.5600000000 94 2935 8 7 2089.3400000000 2090.1400000000 0.8000000000 445 883 4.0000000000 1 1 2089.5600000000 100.0000000000 7 100 65.1428571428 False False 55 93 59 55 80 57 57 2936 2136.8200000000 94 2936 49 48 2136.3300000000 2137.5900000000 1.2600000000 457 1718 51.0000000000 1 1 2136.8200000000 100.0000000000 48 100 2027.3750000000 False False 2199 1298 2163 2098 2327 2194 2073 2021 1959 2487 2094 2177 1998 2260 2161 1786 2022 2102 1742 1462 2057 1749 2208 1800 1999 1797 2090 1998 2029 1913 2190 2193 2049 2069 2304 2221 2020 2278 2099 1731 1364 2163 2053 1907 2196 2266 2055 1893 2937 2138.2400000000 94 2937 8 8 2137.9700000000 2138.5500000000 0.5800000000 458 5058 1.0000000000 1 1 2138.2400000000 100.0000000000 8 100 1444.1250000000 False False 1439 1861 1530 807 1304 1417 1855 1340 2938 2200.0000000000 94 2938 64 55 2199.1100000000 2200.7100000000 1.6000000000 475 6838 1.0000000000 1 1 2200.0000000000 100.0000000000 55 100 160.7818181818 False False 153 139 178 189 159 179 158 123 192 107 179 180 139 179 167 78 157 147 117 161 145 160 199 158 176 176 167 188 190 158 75 163 178 199 183 170 198 199 117 166 149 207 142 169 141 125 113 143 168 176 210 168 181 177 128 2939 2243.3000000000 94 2939 50 48 2242.5900000000 2244.1100000000 1.5200000000 483 3359 27.0000000000 1 1 2243.3000000000 100.0000000000 48 100 487.3958333333 False False 383 998 507 365 478 425 555 611 348 659 472 431 470 445 625 689 606 425 558 616 623 711 493 489 295 490 525 461 366 399 432 391 488 514 401 384 415 467 436 561 282 339 487 359 483 533 504 401 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 2940 2278.2300000000 94 2940 49 49 2277.6900000000 2278.9400000000 1.2500000000 492 1494 0.8173913043 63 115 2278.2100000000 925.1370080255 49 100 5431.6326530612 False False 4749 5153 5239 5366 6265 5298 5655 5523 5524 5448 6282 5709 6658 5681 4420 5976 5601 6450 6409 5910 4835 6231 5791 6415 5525 6273 5852 6542 5664 3929 5765 4787 4537 5965 5566 5907 5836 5631 4556 7032 3719 62 5588 5482 3956 5671 5793 4525 5399 2941 2283.9400000000 94 2941 50 47 2283.0200000000 2284.5400000000 1.5200000000 493 10537 1.0000000000 1 1 2283.9400000000 100.0000000000 47 100 197.5744680851 False False 151 341 155 170 190 225 245 249 184 194 236 197 168 194 100 242 188 249 243 297 153 199 237 252 148 219 218 206 153 97 160 136 167 185 161 236 237 170 141 269 93 219 230 233 208 173 168 2942 2326.6400000000 94 2942 11 11 2326.2500000000 2327.0200000000 0.7700000000 505 42 5.0000000000 1 1 2326.6400000000 100.0000000000 11 100 98.2727272727 False False 72 130 73 161 73 69 55 96 94 147 111 2943 2351.8600000000 94 2943 8 8 2351.3400000000 2352.3600000000 1.0200000000 514 3679 3.0000000000 1 1 2351.8600000000 100.0000000000 8 100 73.7500000000 False False 54 73 65 117 68 70 74 69 2944 2616.6400000000 94 2944 47 47 2615.9800000000 2617.0300000000 1.0500000000 569 1146 11.0000000000 4 4 2616.6400000000 100.0000000000 47 100 833.9148936170 False False 904 798 885 795 790 704 753 822 920 957 724 837 819 855 1072 840 867 822 812 846 1014 842 918 797 700 777 905 831 869 854 764 902 1073 860 693 834 661 773 1008 796 736 680 832 797 748 872 836 2945 2620.8000000000 94 2945 43 42 2619.2600000000 2622.8300000000 3.5700000000 569 1165 27.0000000000 1 1 2620.8000000000 100.0000000000 42 100 782.8095238095 False False 469 705 440 854 901 927 704 878 692 595 901 526 995 1039 116 876 951 1056 1042 975 782 931 1016 983 774 877 678 503 1070 715 769 903 736 1011 904 867 831 275 404 710 789 708 2946 2798.9300000000 94 2946 59 55 2798.1400000000 2799.9300000000 1.7900000000 617 432 4.0000000000 1 1 2798.9300000000 100.0000000000 55 100 508.5454545454 False False 393 325 614 585 392 466 478 100 654 672 472 524 237 832 137 623 702 308 904 273 473 634 561 597 663 623 631 586 783 396 279 581 661 329 240 655 651 651 416 410 576 540 683 463 410 600 487 86 448 405 232 919 752 535 323 2947 2817.6900000000 94 2947 10 10 2817.5300000000 2818.3000000000 0.7700000000 620 3292 2.0000000000 1 1 2817.6900000000 100.0000000000 10 100 79.1000000000 False False 62 121 111 65 65 100 76 69 62 60 2948 2826.1400000000 94 2948 52 45 2824.9800000000 2827.1800000000 2.2000000000 625 5611 0.2000000000 2 10 2826.1500000000 370.6598438370 45 100 192.5111111111 False False 268 105 80 71 294 119 276 446 99 57 185 170 133 362 456 76 133 206 141 160 240 223 293 243 263 149 77 136 187 161 260 367 193 169 58 106 241 191 116 92 231 167 169 326 168 2949 971.5500000000 95 2949 32 32 971.1900000000 972.1700000000 0.9800000000 8 1982 2.0000000000 1 1 971.5500000000 100.0000000000 32 100 195.9062500000 False False 113 55 110 135 567 104 110 142 77 88 530 58 1673 80 134 71 73 95 629 54 293 77 65 80 80 144 76 59 62 293 66 76 2950 974.4200000000 95 2950 12 12 973.9200000000 974.7500000000 0.8300000000 9 8764 1.0000000000 1 1 974.4200000000 100.0000000000 12 100 72.5833333333 False False 66 71 66 112 78 73 68 91 64 68 62 52 2951 983.9300000000 95 2951 51 40 983.3300000000 984.6100000000 1.2800000000 9 10157 1.0000000000 1 1 983.9300000000 100.0000000000 40 100 81.8000000000 False False 58 73 59 91 64 67 98 72 82 100 85 69 91 77 76 107 98 83 71 82 57 85 91 102 85 83 70 106 94 86 85 86 87 78 89 60 75 94 90 66 2952 988.5600000000 95 2952 65 54 988.0600000000 989.8100000000 1.7500000000 11 6099 1.0000000000 1 1 988.5600000000 100.0000000000 54 100 147.8703703703 False False 181 237 105 239 126 121 81 84 149 111 122 177 93 142 196 211 116 177 159 70 242 146 140 162 104 243 254 234 93 107 83 181 175 190 136 115 169 107 129 137 187 149 123 133 171 125 161 69 80 119 218 89 172 145 2953 995.6100000000 95 2953 40 27 994.5100000000 996.2600000000 1.7500000000 16 6956 1.0000000000 1 1 995.6100000000 100.0000000000 27 100 75.9629629629 False False 63 77 88 74 78 73 74 67 64 67 62 88 86 83 77 85 78 55 66 93 101 77 85 84 70 69 67 2954 1000.1200000000 95 2954 32 30 999.3800000000 1000.6900000000 1.3100000000 17 13611 1.0000000000 1 1 1000.1200000000 100.0000000000 30 100 72.7333333333 False False 54 70 60 62 99 55 57 107 72 85 64 58 61 72 78 59 76 66 74 68 56 78 58 72 74 59 119 125 74 70 2955 1007.2500000000 95 2955 18 15 1006.8200000000 1007.9200000000 1.1000000000 20 14906 1.0000000000 1 1 1007.2500000000 100.0000000000 15 100 70.9333333333 False False 63 57 99 68 81 78 62 67 75 61 85 62 67 77 62 2956 1015.1600000000 95 2956 17 12 1014.5300000000 1015.7900000000 1.2600000000 24 11254 1.0000000000 1 1 1015.1600000000 100.0000000000 12 100 77.9166666666 False False 90 60 51 79 108 53 102 73 99 52 86 82 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 2957 1031.4900000000 95 2957 55 55 1030.9400000000 1032.2900000000 1.3500000000 29 3799 0.8846153846 13 26 1031.5000000000 477.6915425107 55 100 1329.4727272727 False False 1462 2119 628 1879 1652 1107 767 381 1392 586 719 1926 394 1780 350 1662 776 1826 2238 600 728 1558 1667 1681 900 2049 2010 1999 1568 1639 1081 1881 1644 1714 1624 1331 940 971 911 1908 1727 1922 1461 1453 1851 435 1490 282 611 734 930 1697 1881 1483 1116 2958 1050.1200000000 95 2958 51 47 1049.4600000000 1050.9500000000 1.4900000000 36 8106 0.6666666666 2 3 1050.0400000000 108.7752488733 47 100 138.5744680851 False False 202 107 62 194 131 113 97 164 76 129 67 157 122 200 102 122 135 205 172 88 166 219 200 226 182 90 200 179 81 98 125 154 109 122 114 196 181 171 87 116 87 101 115 137 180 170 62 2959 1054.0800000000 95 2959 60 42 1052.9000000000 1055.4100000000 2.5100000000 37 9470 1.0000000000 1 1 1054.0800000000 100.0000000000 42 100 103.0238095238 False False 76 110 83 117 117 97 90 85 142 81 100 90 131 103 112 117 88 155 76 92 107 84 119 127 65 98 116 125 134 98 131 90 116 92 100 117 69 103 97 102 76 99 2960 1064.1200000000 95 2960 12 11 1063.5100000000 1064.9700000000 1.4600000000 40 5114 1.0000000000 1 1 1064.1200000000 100.0000000000 11 100 68.0000000000 False False 63 79 69 53 74 67 79 54 69 76 65 2961 1077.5200000000 95 2961 8 7 1076.9300000000 1078.0500000000 1.1200000000 46 6220 1.0000000000 1 1 1077.5200000000 100.0000000000 7 100 62.8571428571 False False 65 71 56 65 62 56 65 2962 1084.7600000000 95 2962 55 53 1084.1100000000 1086.5300000000 2.4200000000 48 3146 2.0000000000 1 1 1084.7600000000 100.0000000000 53 100 389.3962264150 False False 371 223 803 298 285 750 588 150 318 264 485 193 132 623 407 936 243 240 631 536 326 238 218 472 289 259 299 274 219 504 283 330 260 272 697 793 850 273 276 249 285 249 216 282 631 347 577 530 312 293 329 190 540 2963 1088.2100000000 95 2963 49 47 1087.5200000000 1089.6400000000 2.1200000000 48 14325 1.0000000000 1 1 1088.2100000000 100.0000000000 47 100 418.4255319148 False False 421 605 476 81 537 553 748 188 434 463 163 303 378 101 420 749 228 553 572 450 186 586 544 395 553 412 165 617 513 370 448 157 105 610 462 592 643 530 511 388 267 133 372 503 420 636 125 2964 1104.0100000000 95 2964 9 8 1103.7600000000 1104.3000000000 0.5400000000 56 4486 0.6250000000 3 8 1104.1400000000 109.6075484901 8 100 106.6250000000 False False 178 71 97 145 123 66 111 62 2965 1117.2500000000 95 2965 44 39 1116.5700000000 1118.3800000000 1.8100000000 63 8643 1.0000000000 1 1 1117.2500000000 100.0000000000 39 100 138.9230769230 False False 226 278 83 75 182 145 129 68 177 163 101 241 152 182 105 111 102 191 119 143 86 172 86 141 128 112 278 106 153 92 168 70 96 195 141 153 69 127 72 2966 1132.9300000000 95 2966 55 54 1132.0800000000 1134.1400000000 2.0600000000 70 10073 1.0000000000 1 1 1132.9300000000 100.0000000000 54 100 452.4444444444 False False 389 238 442 462 300 274 863 348 433 463 579 792 427 451 442 312 387 459 383 442 300 338 417 328 546 445 523 345 513 538 424 356 426 384 367 447 392 333 519 378 468 380 604 480 387 1012 1092 329 400 396 369 343 442 525 2967 1140.6800000000 95 2967 53 42 1139.6500000000 1141.8200000000 2.1700000000 71 5999 1.0000000000 1 1 1140.6800000000 100.0000000000 42 100 89.7619047619 False False 75 102 75 69 72 98 100 99 70 87 87 96 74 90 74 102 108 122 119 66 80 86 98 112 110 101 73 77 92 114 87 108 59 105 94 74 87 77 111 91 66 83 2968 1146.0600000000 95 2968 42 33 1145.3600000000 1146.8100000000 1.4500000000 72 7574 1.0000000000 1 1 1146.0600000000 100.0000000000 33 100 72.4848484848 False False 69 84 55 75 82 71 65 82 74 52 83 82 78 110 78 76 57 65 69 81 102 64 60 73 72 75 75 65 61 51 80 64 62 2969 1158.2200000000 95 2969 10 8 1157.7100000000 1158.6300000000 0.9200000000 77 13515 1.0000000000 1 1 1158.2200000000 100.0000000000 8 100 62.0000000000 False False 60 57 67 51 57 58 66 80 2970 1178.4800000000 95 2970 54 49 1177.1400000000 1179.4500000000 2.3100000000 86 3793 2.0000000000 1 1 1178.4800000000 100.0000000000 49 100 524.6326530612 False False 1109 619 623 557 236 334 977 136 100 96 538 64 369 376 248 736 1179 1394 960 1499 97 1198 243 810 579 737 218 1145 231 672 496 794 98 164 273 805 415 979 822 110 77 80 316 265 923 537 167 63 243 2971 1189.4900000000 95 2971 65 37 1188.2300000000 1190.9000000000 2.6700000000 89 11150 1.0000000000 1 1 1189.4900000000 100.0000000000 37 100 82.4594594594 False False 128 63 113 78 62 113 99 110 79 70 116 100 110 73 80 80 70 55 69 78 70 68 59 69 94 99 96 76 87 56 58 86 96 68 67 79 77 2972 1200.0000000000 95 2972 61 53 1199.6500000000 1200.5400000000 0.8900000000 93 12526 1.0000000000 1 1 1200.0000000000 100.0000000000 53 100 203.5660377358 False False 173 219 174 209 198 180 174 474 177 196 188 392 207 177 197 162 189 121 110 219 218 203 223 193 172 211 173 197 248 200 200 193 100 228 196 154 139 157 178 208 182 228 199 197 352 489 120 136 207 178 166 120 288 2973 1205.3900000000 95 2973 53 39 1204.5800000000 1206.5700000000 1.9900000000 95 8020 1.0000000000 1 1 1205.3900000000 100.0000000000 39 100 98.8974358974 False False 98 74 56 82 144 145 91 80 89 71 105 113 132 139 127 72 57 94 88 93 68 140 80 79 70 84 75 134 82 59 79 102 124 136 146 157 111 57 124 2974 1253.4400000000 95 2974 30 27 1252.7400000000 1254.1000000000 1.3600000000 114 9485 1.0000000000 1 1 1253.4400000000 100.0000000000 27 100 81.9259259259 False False 151 59 88 55 79 71 84 121 87 87 112 66 67 91 54 88 60 73 74 83 56 94 111 63 65 84 89 2975 1259.7700000000 95 2975 75 47 1258.6400000000 1260.4400000000 1.8000000000 118 5135 1.0000000000 1 1 1259.7700000000 100.0000000000 47 100 85.4255319148 False False 74 74 131 84 87 69 88 61 89 68 81 85 70 94 72 94 94 76 57 101 93 64 157 88 85 103 90 90 74 74 107 78 126 94 82 73 93 90 98 70 70 54 59 75 121 85 73 2976 1296.2900000000 95 2976 46 40 1295.6200000000 1297.0200000000 1.4000000000 130 1988 0.1034482758 26 58 1296.3200000000 2561.8362830666 40 100 692.5500000000 False False 373 435 3143 175 203 656 1652 373 191 454 167 3341 3123 484 782 222 1111 437 324 199 1179 88 431 82 314 537 1081 108 80 111 315 149 418 256 2047 1814 292 192 67 296 2977 1302.1500000000 95 2977 41 29 1300.8200000000 1302.8200000000 2.0000000000 132 13399 1.0000000000 1 1 1302.1500000000 100.0000000000 29 100 108.4827586206 False False 69 123 96 145 74 59 63 68 75 154 78 86 131 103 72 98 97 56 88 101 84 76 59 187 65 66 120 515 138 2978 1319.3200000000 95 2978 56 39 1318.4100000000 1320.2400000000 1.8300000000 140 14105 1.0000000000 1 1 1319.3200000000 100.0000000000 39 100 90.8461538461 False False 56 83 65 73 126 87 78 68 90 76 74 104 116 87 66 102 141 66 100 97 86 81 125 81 70 107 98 85 103 90 119 74 89 101 103 91 103 110 72 2979 1329.4500000000 95 2979 12 10 1329.0000000000 1329.7300000000 0.7300000000 145 10390 1.0000000000 1 1 1329.4500000000 100.0000000000 10 100 75.5000000000 False False 64 98 84 69 79 73 63 73 84 68 2980 1337.1600000000 95 2980 23 20 1336.5200000000 1337.4600000000 0.9400000000 147 11763 1.0000000000 1 1 1337.1600000000 100.0000000000 20 100 74.9500000000 False False 58 67 81 79 69 60 77 63 59 75 69 75 62 108 68 84 84 79 68 114 2981 1349.9200000000 95 2981 8 7 1349.3500000000 1350.1600000000 0.8100000000 154 4236 3.3333333333 1 3 1349.9200000000 135.6188469360 7 100 135.7142857142 False False 75 97 199 211 56 169 143 2982 1387.9900000000 95 2982 10 8 1387.5000000000 1388.5200000000 1.0200000000 170 5711 1.0000000000 1 1 1387.9900000000 100.0000000000 8 100 77.5000000000 False False 60 82 85 71 68 85 92 77 2983 1405.7600000000 95 2983 42 28 1404.7500000000 1406.3700000000 1.6200000000 180 7341 1.0000000000 1 1 1405.7600000000 100.0000000000 28 100 86.6071428571 False False 64 87 108 72 56 109 104 85 86 78 75 100 87 132 78 61 76 133 68 59 108 99 80 94 66 58 76 126 2984 1428.4700000000 95 2984 23 19 1428.0200000000 1429.0300000000 1.0100000000 192 13942 1.0000000000 1 1 1428.4700000000 100.0000000000 19 100 63.2105263157 False False 64 61 61 67 59 63 69 61 86 63 66 62 52 62 62 63 65 63 52 2985 1442.2900000000 95 2985 31 20 1441.4800000000 1442.8400000000 1.3600000000 196 12019 0.6666666666 1 3 1442.2900000000 102.6507054807 20 100 80.3500000000 False False 94 53 96 58 79 84 103 96 86 60 61 89 91 86 90 93 96 64 61 67 2986 1447.3300000000 95 2986 52 48 1446.8900000000 1447.7500000000 0.8600000000 198 6832 4.0000000000 1 1 1447.3300000000 100.0000000000 48 100 253.2708333333 False False 124 286 193 254 272 315 254 229 234 291 226 254 217 266 353 246 212 217 233 351 364 294 322 278 230 249 257 272 250 159 276 103 361 282 262 224 275 222 305 243 255 225 205 138 324 262 290 203 2987 1455.2900000000 95 2987 64 50 1454.5900000000 1456.1500000000 1.5600000000 202 12323 1.0000000000 1 1 1455.2900000000 100.0000000000 50 100 93.7600000000 False False 100 128 112 91 88 125 104 61 80 64 114 101 89 83 71 106 77 57 127 106 94 76 91 102 67 102 114 90 79 93 107 101 81 58 93 87 131 102 96 115 99 80 87 109 100 117 101 94 74 64 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 2988 1463.0500000000 95 2988 48 48 1462.7500000000 1463.4000000000 0.6500000000 206 1008 0.8933333333 59 75 1462.9400000000 466.8830497662 48 100 1300.1041666666 False False 753 1681 1420 1064 1619 1300 1461 1603 1093 1790 1567 1072 1281 1187 1291 2513 1028 1367 1792 2198 1298 2356 1196 1038 1082 2034 1228 953 986 970 1062 603 1020 926 1036 1168 1093 1165 1275 1961 887 1229 1445 727 1700 954 909 1024 2989 1476.0200000000 95 2989 52 49 1475.4100000000 1476.8200000000 1.4100000000 211 9999 1.0000000000 1 1 1476.0200000000 100.0000000000 49 100 475.6938775510 False False 128 341 207 323 432 302 251 169 497 1625 269 97 209 252 581 1714 384 156 287 258 285 1565 285 592 349 307 318 468 216 371 130 352 84 1309 591 462 209 318 149 1714 320 1320 282 458 156 273 430 1083 431 2990 1500.0000000000 95 2990 57 55 1499.6800000000 1500.3000000000 0.6200000000 221 4386 1.0000000000 1 1 1500.0000000000 100.0000000000 55 100 410.0363636363 False False 383 419 408 467 357 400 339 493 394 344 325 416 465 378 386 417 400 366 457 460 358 378 352 389 397 496 414 415 346 424 353 442 400 402 405 404 443 442 391 417 386 365 395 458 416 355 485 655 399 433 395 410 420 360 478 2991 1522.2200000000 95 2991 58 38 1521.0700000000 1522.8900000000 1.8200000000 232 6381 1.0000000000 1 1 1522.2200000000 100.0000000000 38 100 93.3157894736 False False 61 72 119 93 63 63 79 127 57 72 102 171 82 71 119 82 92 72 76 96 64 76 110 161 124 76 119 87 122 60 120 93 74 66 83 92 150 100 2992 1527.7100000000 95 2992 51 48 1526.9800000000 1528.2200000000 1.2400000000 234 4160 3.3333333333 1 3 1527.9000000000 751.6357637054 48 100 340.1250000000 False False 211 348 123 470 479 287 161 235 474 686 273 309 85 571 817 137 155 220 293 180 565 399 472 336 351 211 479 220 496 174 349 98 179 440 541 307 417 195 703 437 308 147 151 206 308 378 682 263 2993 1552.7500000000 95 2993 57 48 1552.0500000000 1553.2300000000 1.1800000000 248 3982 3.0000000000 1 1 1552.7500000000 100.0000000000 48 100 145.1041666666 False False 183 338 200 150 153 66 189 174 118 132 160 145 137 123 84 170 315 161 193 189 128 210 87 159 106 144 119 173 112 187 115 136 115 58 103 149 93 120 100 202 62 166 141 141 147 118 80 114 2994 1568.1200000000 95 2994 49 46 1567.6000000000 1568.4900000000 0.8900000000 256 5875 0.6666666666 1 3 1568.0700000000 328.4347619366 46 100 211.2391304347 False False 78 99 87 280 211 226 235 104 226 377 221 221 174 248 299 203 126 90 121 109 393 169 323 240 167 150 332 87 243 82 231 330 178 246 212 265 156 344 189 269 225 210 204 219 330 188 2995 1583.3300000000 95 2995 35 28 1582.1000000000 1583.9500000000 1.8500000000 262 2589 3.0000000000 1 1 1583.3300000000 100.0000000000 28 100 203.3214285714 False False 224 373 55 146 300 241 71 83 255 293 436 291 225 291 359 77 140 92 304 58 70 72 174 89 365 168 297 144 2996 1600.0500000000 95 2996 7 7 1599.5300000000 1600.1200000000 0.5900000000 272 8035 1.0000000000 1 1 1600.0500000000 100.0000000000 7 100 65.1428571428 False False 72 63 69 56 58 70 68 2997 1612.3200000000 95 2997 51 48 1611.7700000000 1612.7500000000 0.9800000000 276 363 12.0000000000 2 3 1612.2400000000 147.1470589243 48 100 309.4166666666 False False 65 205 393 268 128 373 441 286 270 242 379 272 697 211 211 675 177 160 162 396 455 167 352 352 218 315 403 202 178 129 365 101 954 343 188 305 283 306 187 196 374 652 541 106 238 480 204 247 2998 1631.5000000000 95 2998 50 44 1630.9400000000 1632.0600000000 1.1200000000 284 3055 3.0000000000 1 1 1631.5000000000 100.0000000000 44 100 224.5681818181 False False 127 228 166 238 56 248 409 61 266 383 304 115 259 161 129 289 262 229 64 247 174 152 201 264 194 133 94 310 276 77 225 109 277 143 97 324 311 449 568 295 303 255 75 334 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 2999 1644.9200000000 95 2999 48 48 1644.5100000000 1645.0900000000 0.5800000000 289 827 0.7111111111 19 45 1644.8600000000 254.5658291837 48 100 856.4166666666 False False 1062 1503 820 635 962 935 1383 695 502 347 942 879 1039 429 229 1160 1297 1369 1224 1664 426 953 515 1038 746 1356 515 919 581 1127 1088 1026 320 295 578 1152 617 1253 318 1071 122 1053 1098 949 1561 620 261 474 3000 1652.8300000000 95 3000 7 7 1652.5600000000 1653.1400000000 0.5800000000 292 14789 1.0000000000 1 1 1652.8300000000 100.0000000000 7 100 71.0000000000 False False 67 66 93 66 69 67 69 3001 1665.1100000000 95 3001 57 42 1664.3500000000 1665.9000000000 1.5500000000 296 2429 5.0000000000 1 1 1665.1100000000 100.0000000000 42 100 112.3095238095 False False 199 80 116 140 76 88 69 112 80 102 149 92 134 154 79 57 97 117 73 161 176 83 108 157 75 59 160 206 141 113 71 99 120 81 80 102 159 116 85 162 123 66 3002 1707.8000000000 95 3002 44 36 1706.9000000000 1708.6700000000 1.7700000000 319 12793 1.0000000000 1 1 1707.8000000000 100.0000000000 36 100 72.7777777777 False False 107 101 67 64 70 68 57 94 62 75 56 81 70 64 88 82 69 81 63 64 69 74 56 83 71 84 79 70 70 62 71 101 51 66 64 66 3003 1713.2900000000 95 3003 83 52 1712.3600000000 1714.3200000000 1.9600000000 321 8824 1.0000000000 1 1 1713.2900000000 100.0000000000 52 100 107.2884615384 False False 85 114 136 92 67 122 130 68 99 168 98 70 127 101 125 129 61 132 116 71 111 134 97 94 121 124 135 149 81 86 115 112 109 133 84 111 139 78 90 129 81 139 97 146 73 77 127 108 88 103 104 93 3004 1737.8100000000 95 3004 27 23 1737.3200000000 1738.1200000000 0.8000000000 331 10062 1.0000000000 1 1 1737.8100000000 100.0000000000 23 100 72.4782608695 False False 114 69 82 67 88 94 60 63 62 61 86 64 77 57 89 61 70 63 63 70 60 66 81 3005 1752.7000000000 95 3005 40 32 1752.1200000000 1753.4900000000 1.3700000000 335 4701 0.4285714285 5 7 1752.8000000000 183.4949185695 32 100 80.2812500000 False False 103 222 77 83 61 71 52 73 61 60 58 60 74 87 150 68 101 58 66 70 81 78 88 68 97 67 72 69 58 81 86 69 3006 1756.7800000000 95 3006 9 9 1756.5200000000 1757.0600000000 0.5400000000 337 6394 1.0000000000 2 2 1756.8000000000 100.0000000000 9 100 68.2222222222 False False 62 85 58 76 73 65 57 75 63 3007 1789.8300000000 95 3007 60 42 1788.7900000000 1790.9300000000 2.1400000000 345 13028 1.0000000000 1 1 1789.8300000000 100.0000000000 42 100 122.1904761904 False False 63 118 70 128 94 100 158 112 162 136 145 164 136 90 105 114 91 182 90 147 96 98 96 128 112 168 92 224 98 93 69 128 92 167 107 153 123 130 116 150 162 125 3008 1800.0700000000 95 3008 7 7 1799.8800000000 1800.2000000000 0.3200000000 347 14202 1.0000000000 1 1 1800.0700000000 100.0000000000 7 100 940.8571428571 False False 1032 902 982 884 945 841 1000 3009 1802.4800000000 95 3009 45 45 1801.9500000000 1803.1500000000 1.2000000000 347 3020 10.0000000000 1 1 1802.4800000000 100.0000000000 45 100 5773.2222222222 False False 2830 4923 6609 6461 4424 4377 8937 10962 5383 6097 3084 6263 11764 2944 7756 2169 3051 3172 15038 5352 7638 7111 2884 4631 7011 3465 5121 2427 4376 10224 6763 5300 3150 4822 2453 12204 3754 6960 2755 4411 5169 4591 7218 9421 4340 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 3010 1811.6000000000 95 3010 47 47 1811.3300000000 1812.5000000000 1.1700000000 348 162 0.9237288135 68 118 1811.6000000000 515.1875643738 47 100 4014.9361702127 False False 3840 3938 4070 3640 3798 3642 3935 4028 4465 4847 3921 3518 3880 4038 5933 4024 4078 3851 4063 4111 4213 4396 3924 3645 3839 3739 3963 3423 3882 3553 3890 5080 3442 4074 3936 3715 4039 4929 4066 4190 3587 3885 3993 4099 3824 4393 3363 3011 1815.5100000000 95 3011 41 39 1814.0300000000 1816.2600000000 2.2300000000 348 318 25.0000000000 1 1 1815.5100000000 100.0000000000 39 100 3016.3076923076 False False 3596 463 3641 3414 3070 2945 3483 4091 3256 3511 2883 3761 2210 3944 3883 398 4235 3156 3766 3194 3574 1616 4103 2991 3443 2830 3529 921 2293 3702 1602 3597 3802 3263 3359 3631 3664 1907 909 3012 1839.8900000000 95 3012 50 48 1839.4300000000 1840.5600000000 1.1300000000 358 1910 5.6666666666 3 3 1839.8100000000 100.0000000000 48 100 331.1458333333 False False 280 625 277 279 368 372 365 327 115 314 505 327 412 376 309 342 267 306 373 246 212 432 375 601 292 312 327 383 324 312 328 154 236 270 366 426 410 236 199 383 209 384 474 99 383 459 225 299 3013 1843.5500000000 95 3013 8 7 1843.3000000000 1844.1800000000 0.8800000000 360 7040 1.0000000000 1 1 1843.5500000000 100.0000000000 7 100 76.2857142857 False False 73 71 56 61 68 140 65 3014 1849.2900000000 95 3014 52 34 1848.5200000000 1850.5400000000 2.0200000000 362 2219 3.0000000000 1 1 1849.2900000000 100.0000000000 34 100 88.9117647058 False False 87 170 71 52 98 101 74 89 68 118 74 324 64 62 88 76 67 73 81 75 102 59 86 112 60 66 78 87 65 103 63 96 72 62 3015 1854.9700000000 95 3015 57 47 1854.2300000000 1855.8700000000 1.6400000000 365 15314 1.0000000000 1 1 1854.9700000000 100.0000000000 47 100 161.5957446808 False False 182 290 180 216 176 136 196 154 62 59 202 241 255 175 71 208 97 214 184 72 80 222 145 204 153 166 206 208 174 213 172 194 93 137 149 157 151 150 65 175 216 224 124 169 142 69 67 3016 1874.9300000000 95 3016 20 14 1874.0700000000 1876.5600000000 2.4900000000 372 803 4.0000000000 1 1 1874.9300000000 100.0000000000 14 100 95.0000000000 False False 63 166 95 63 272 104 74 85 90 77 77 54 57 53 3017 1900.0000000000 95 3017 55 55 1899.8000000000 1900.3000000000 0.5000000000 382 12712 1.0000000000 1 1 1900.0000000000 100.0000000000 55 100 1217.2909090909 False False 1319 1345 1106 1265 1142 1213 1186 971 1252 1154 1118 1287 1041 1428 1124 1225 1250 1143 1249 1289 1163 1435 1259 1244 1254 1377 1385 1439 1375 1109 1052 1307 1119 1161 1155 1251 1424 1062 1155 1191 1411 1294 1175 1244 1201 918 1172 1176 1107 1253 1203 1167 1336 1265 1005 3018 1912.7300000000 95 3018 11 10 1912.1100000000 1913.3000000000 1.1900000000 386 5311 1.0000000000 2 2 1912.7200000000 100.0000000000 10 100 65.2000000000 False False 77 57 87 70 58 63 64 51 62 63 3019 1929.7200000000 95 3019 72 47 1928.5200000000 1930.8100000000 2.2900000000 391 9292 1.0000000000 1 1 1929.7200000000 100.0000000000 47 100 108.9361702127 False False 84 160 87 73 98 95 93 74 62 146 112 103 122 113 152 108 90 90 81 174 123 95 133 139 108 101 90 107 139 122 105 64 115 105 129 127 106 74 126 103 127 96 165 70 141 84 109 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 3020 1939.9200000000 95 3020 48 48 1939.2200000000 1940.5200000000 1.3000000000 397 1378 0.7956204379 87 137 1939.9200000000 534.1982297072 48 100 2664.1250000000 False False 3054 4979 2854 2131 2464 2587 3600 3945 1293 1022 3063 2591 3418 1961 852 4500 2891 4457 4184 4707 968 4534 1462 2859 3313 3850 1713 4471 2079 2783 2045 2960 831 1800 2082 3340 2041 3511 767 4256 639 2425 2649 2808 2817 1612 649 2061 3021 1954.7800000000 95 3021 80 46 1953.6300000000 1955.8300000000 2.2000000000 400 6319 1.0000000000 1 1 1954.7800000000 100.0000000000 46 100 98.5652173913 False False 108 106 104 104 110 118 82 125 90 97 92 105 88 86 109 91 98 134 71 84 222 94 63 106 96 77 97 115 114 101 87 76 82 81 119 100 91 117 81 83 92 82 107 102 73 74 3022 1961.8200000000 95 3022 49 37 1960.7800000000 1962.3200000000 1.5400000000 403 4837 3.0000000000 1 1 1961.8200000000 100.0000000000 37 100 101.0270270270 False False 144 255 294 68 85 99 121 65 64 94 69 77 236 124 77 53 78 141 53 106 67 65 90 81 77 93 114 57 87 86 138 67 67 90 93 88 75 3023 1986.3400000000 95 3023 26 17 1985.5800000000 1987.3700000000 1.7900000000 411 6944 0.6666666666 2 3 1986.5000000000 100.0000000000 17 100 91.0000000000 False False 102 61 66 57 75 73 157 71 155 85 148 71 61 162 76 68 59 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 3024 1997.4100000000 95 3024 47 47 1997.0400000000 1997.8800000000 0.8400000000 413 453 0.8606557377 96 122 1997.3900000000 225.9938969223 47 100 974.7021276595 False False 1667 2356 624 845 816 1268 1249 364 830 1281 898 963 671 899 1101 2255 1155 940 229 911 1638 828 1342 596 997 731 1346 947 1123 806 937 839 481 781 927 711 741 886 1143 449 825 1139 1449 874 768 647 538 ba71c79b-c9b1-451a-a5be-b480b5cc7d0c Palmitic acid Acid (Fatty acid trimethylsilyl ester) M000483 101 n- C16H32O2 InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) 57-10-3 CHEBI:15756 C00249 palmitic acid e8976ad5-04d7-4c42-8897-efcb2ca0a171 Hexadecanoic acid (1TMS) A205001 101 C19H40O2Si True False False 1 3025 2044.2500000000 95 3025 55 55 2043.8500000000 2044.6000000000 0.7500000000 429 3725 0.4666666666 10 15 2044.2300000000 750.6319238623 55 100 519.9636363636 False False 463 442 419 539 417 488 489 440 483 630 474 585 442 514 439 440 510 439 684 419 611 370 463 480 520 588 448 2147 506 467 449 414 452 489 418 496 538 485 467 506 398 477 534 596 333 603 569 455 487 427 497 534 479 600 539 3026 2070.7300000000 95 3026 64 48 2069.9900000000 2071.4400000000 1.4500000000 438 2856 5.0000000000 1 1 2070.7300000000 100.0000000000 48 100 167.6666666666 False False 153 309 171 191 167 161 205 193 109 177 185 150 178 157 133 234 164 217 154 228 122 220 170 233 155 149 179 153 162 140 163 138 120 128 151 168 131 180 141 239 99 165 200 141 184 135 91 155 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 3027 2078.5400000000 95 3027 48 48 2077.8700000000 2079.1700000000 1.3000000000 441 3994 0.8066298342 134 181 2078.5000000000 314.1881918430 48 100 1189.9583333333 False False 683 1405 702 1130 1188 1144 1563 1403 1072 898 1086 1213 1765 1326 865 1854 570 1685 1538 1837 924 1517 1185 1324 1581 1506 1093 1829 1170 862 1114 592 941 931 1319 1390 1264 1330 898 1678 699 1240 1081 612 1035 1011 778 1287 3028 2130.2100000000 95 3028 9 9 2130.1200000000 2130.8000000000 0.6800000000 456 7099 1.0000000000 2 2 2130.2400000000 100.0000000000 9 100 68.6666666666 False False 70 53 78 78 65 78 58 76 62 3029 2136.9400000000 95 3029 58 48 2136.3300000000 2138.5500000000 2.2200000000 457 1705 46.0000000000 1 1 2136.9400000000 100.0000000000 48 100 2556.5416666666 False False 2566 1663 2643 3014 2694 2609 2573 2814 2589 2612 2623 2888 2442 2733 2577 2098 2312 2545 2388 2280 2730 2224 2513 2253 2516 2439 2572 2397 2621 2473 2557 2761 2551 2804 2510 2789 2941 2581 2635 2515 1927 2656 2391 2373 3177 2658 2687 2800 3030 2150.6800000000 95 3030 13 13 2150.2100000000 2151.1300000000 0.9200000000 462 7911 0.6666666666 3 3 2150.4100000000 100.0000000000 13 100 68.0769230769 False False 58 74 59 64 59 58 55 132 58 57 73 79 59 3031 2187.5800000000 95 3031 63 39 2186.2500000000 2188.9100000000 2.6600000000 470 11543 1.0000000000 1 1 2187.5800000000 100.0000000000 39 100 81.7179487179 False False 75 98 71 54 62 70 83 87 65 109 90 97 73 86 108 86 91 67 82 105 68 110 87 125 93 62 64 74 69 66 74 68 71 62 63 73 96 94 109 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 3032 2200.0000000000 95 3032 55 55 2199.7800000000 2200.4500000000 0.6700000000 475 2785 0.9333333333 35 45 2200.0000000000 311.3981929540 55 100 1760.8363636363 False False 1765 1684 1729 1840 1719 1750 1814 1308 1785 1628 1572 1947 1058 2014 1470 2007 1798 1754 1798 1988 1852 2016 1883 1847 1764 1951 1858 2061 2032 1692 1463 1936 1971 1892 1629 1830 2009 1802 1746 1566 1845 1940 1928 1598 1667 1435 1462 1488 1689 1706 1995 1688 1953 1814 1410 3033 2242.1400000000 95 3033 50 48 2241.1700000000 2242.9600000000 1.7900000000 483 3273 1.5000000000 2 2 2242.0400000000 100.0000000000 48 100 1174.5833333333 False False 859 987 1363 1133 1053 1219 1230 1165 1509 709 937 1029 1232 1311 1378 1192 1222 884 1203 1089 1372 1301 2253 1175 1107 1084 1058 1019 1208 1073 1132 1055 1379 1220 1194 1100 1019 1086 1365 1071 1386 1231 1338 1101 1199 1113 970 1067 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 3034 2278.2700000000 95 3034 48 48 2277.5600000000 2278.7900000000 1.2300000000 492 1494 0.8173913043 34 115 2278.2100000000 2010.2123735832 48 100 12033.7083333333 False False 10374 12002 11796 11725 11883 11865 12820 12169 11865 12127 13288 12539 13475 12301 10687 13227 13237 13162 13137 12902 11384 13680 13064 12991 11869 12717 12884 13470 12013 8944 12726 10320 10172 12367 12563 12503 12589 12353 10498 13028 7873 12335 12942 8979 12681 12443 10148 11501 3035 2283.8600000000 95 3035 10 10 2283.1200000000 2284.0400000000 0.9200000000 493 3827 1.0000000000 1 1 2283.8600000000 100.0000000000 10 100 67.6000000000 False False 63 65 56 68 75 60 59 66 101 63 3036 2326.7000000000 95 3036 15 13 2326.3100000000 2327.0900000000 0.7800000000 505 1 0.2857142857 27 35 2326.5300000000 123.3254829695 13 100 109.0769230769 False False 71 171 191 110 77 107 61 128 114 69 139 59 121 3037 2352.0800000000 95 3037 53 48 2351.6100000000 2352.7700000000 1.1600000000 514 3642 0.6000000000 1 20 2352.0800000000 491.6523446657 48 100 220.8333333333 False False 380 804 664 136 218 109 161 204 196 146 255 157 180 178 82 188 632 133 225 238 205 266 244 306 112 206 202 228 127 280 166 348 175 108 137 151 161 98 208 179 115 207 170 359 86 220 131 119 3038 2403.4200000000 95 3038 48 30 2401.7200000000 2404.7500000000 3.0300000000 525 14643 1.0000000000 1 1 2403.4200000000 100.0000000000 30 100 72.4333333333 False False 79 77 63 62 69 72 80 77 66 69 65 88 70 65 115 70 54 89 60 74 61 76 56 84 67 71 74 64 82 74 3039 2601.8500000000 95 3039 74 55 2601.1600000000 2603.0100000000 1.8500000000 566 4606 2.0000000000 1 1 2601.8500000000 100.0000000000 55 100 148.3454545454 False False 143 120 175 159 135 175 117 74 159 161 128 122 85 160 117 122 196 127 214 113 132 172 157 133 155 181 173 207 153 89 124 184 171 146 148 154 184 148 200 137 166 175 146 117 152 159 115 100 101 141 143 191 189 194 120 3040 2616.6100000000 95 3040 47 47 2615.9800000000 2617.0900000000 1.1100000000 569 1146 11.0000000000 3 4 2616.6400000000 271.5760884553 47 100 2259.3617021276 False False 2324 2234 2387 1976 2105 1878 2111 2224 2375 2594 2010 2138 2234 2233 2826 2243 2468 2215 2210 2355 2508 2307 2511 2233 2031 2033 2205 2285 2511 2282 1990 2458 2677 2417 2005 2246 1942 2231 2721 2133 2161 2082 2307 2222 1939 2501 2112 3041 2620.6800000000 95 3041 44 43 2619.1600000000 2622.4700000000 3.3100000000 569 1110 0.8181818181 34 44 2621.6300000000 261.0962604471 43 100 1754.4418604651 False False 218 499 1760 1060 1980 2077 2160 1659 2193 1701 1170 2070 1167 2458 2364 191 2170 2304 2520 2170 2423 1972 2241 1697 2257 1202 2054 1955 751 2319 1740 685 2239 1860 2299 2344 2145 2073 972 1120 1882 2181 1139 3042 2786.2500000000 95 3042 64 55 2785.7000000000 2786.8800000000 1.1800000000 615 614 2.0000000000 1 1 2786.2500000000 100.0000000000 55 100 294.3090909090 False False 344 151 326 363 274 376 297 153 366 433 272 209 161 351 189 304 362 227 443 244 244 293 244 275 358 365 329 343 297 243 260 351 278 268 278 278 318 352 378 306 301 348 381 255 210 378 194 186 261 254 213 396 360 288 259 3043 2799.6400000000 95 3043 55 55 2799.2000000000 2800.0000000000 0.8000000000 617 4142 6.0000000000 1 1 2799.6400000000 100.0000000000 55 100 1315.1636363636 False False 1504 1134 1465 1451 1236 1307 1199 652 1644 1553 1108 1304 709 1729 790 1499 1814 1000 1711 927 996 1505 1342 1177 1748 1515 1458 1421 1818 1000 1073 1457 1490 1419 971 1432 1486 1768 1385 1220 1281 1473 1400 1260 1122 1349 921 768 1081 1269 998 1820 1721 1426 1028 3044 2903.6400000000 95 3044 50 41 2902.5300000000 2904.5700000000 2.0400000000 644 13718 1.0000000000 1 1 2903.6400000000 100.0000000000 41 100 108.9024390243 False False 77 118 111 81 100 107 86 108 77 85 119 92 84 86 156 126 180 116 217 95 142 119 119 61 85 118 168 78 115 118 121 88 87 76 129 102 140 101 92 130 55 3045 3199.9000000000 95 3045 56 52 3199.4600000000 3200.6300000000 1.1700000000 712 5151 3.0000000000 1 1 3199.9000000000 100.0000000000 52 100 367.9615384615 False False 349 220 630 350 221 471 231 95 567 596 242 184 145 427 185 416 462 205 579 312 227 531 435 198 570 364 365 505 228 493 491 172 286 438 453 411 747 249 436 451 734 250 207 418 161 200 232 184 633 504 457 217 3046 3323.4800000000 95 3046 12 10 3323.0200000000 3324.4000000000 1.3800000000 754 2903 0.1025641025 39 39 3323.7000000000 100.0000000000 10 100 69.6000000000 False False 54 73 57 90 54 59 79 84 90 56 3047 3600.1000000000 95 3047 37 23 3598.2300000000 3601.3500000000 3.1200000000 805 12236 1.0000000000 1 1 3600.1000000000 100.0000000000 23 100 77.2173913043 False False 78 62 66 93 78 64 102 96 65 69 59 71 57 71 135 65 88 102 60 94 71 64 66 3048 959.7900000000 96 3048 57 47 959.2600000000 960.6200000000 1.3600000000 3 8838 1.0000000000 1 1 959.7900000000 100.0000000000 47 100 230.0638297872 False False 536 934 2071 144 116 84 107 80 98 109 133 120 83 92 88 91 1438 146 95 72 132 84 154 175 121 99 132 135 154 359 123 622 76 103 137 139 126 112 106 108 88 79 81 402 99 123 107 3049 974.3300000000 96 3049 59 55 973.9200000000 975.9900000000 2.0700000000 9 3934 5.0000000000 1 1 974.3300000000 100.0000000000 55 100 451.0909090909 False False 490 600 240 502 602 246 213 344 600 608 419 581 393 364 493 383 127 604 543 151 606 538 578 616 496 443 472 458 537 586 302 478 532 614 646 293 269 184 570 625 491 484 638 537 572 437 354 336 128 180 518 579 486 456 268 3050 989.0900000000 96 3050 27 22 988.4000000000 989.6400000000 1.2400000000 11 5767 1.0000000000 1 1 989.0900000000 100.0000000000 22 100 71.4090909090 False False 99 68 54 58 63 69 65 83 63 68 82 65 60 69 63 72 57 72 70 126 78 67 3051 995.7200000000 96 3051 7 7 995.4300000000 995.9100000000 0.4800000000 16 7379 1.0000000000 1 1 995.7200000000 100.0000000000 7 100 59.5714285714 False False 70 60 55 52 66 55 59 3052 1000.0600000000 96 3052 63 46 999.1900000000 1000.6400000000 1.4500000000 17 13053 1.0000000000 1 1 1000.0600000000 100.0000000000 46 100 89.4565217391 False False 75 82 89 84 88 113 83 127 78 122 84 108 53 73 86 93 73 61 110 88 59 85 63 106 107 87 114 110 108 84 80 68 89 77 78 78 98 74 141 137 65 88 131 72 70 76 3053 1014.4400000000 96 3053 60 55 1013.7300000000 1015.3900000000 1.6600000000 24 14373 1.0000000000 1 1 1014.4400000000 100.0000000000 55 100 186.2909090909 False False 161 272 69 205 243 105 150 204 131 103 178 301 234 136 263 187 86 300 197 206 337 161 101 276 86 224 176 216 104 227 222 164 142 323 240 147 191 112 112 314 151 158 77 281 282 104 246 225 142 143 223 130 153 113 212 3054 1031.1500000000 96 3054 55 55 1030.2500000000 1031.9300000000 1.6800000000 29 10330 1.0000000000 1 2 1031.1000000000 208.7686554988 55 100 1131.5272727272 False False 1229 1491 526 1673 1216 817 740 988 988 442 654 1695 886 1323 1093 1586 928 1419 1520 750 1486 1152 1186 1313 629 1734 1577 1613 1067 1253 912 1587 1304 1506 1127 869 1012 851 748 1422 1319 1374 979 1113 1519 309 1242 816 778 754 1148 1141 1461 1034 935 3055 1036.3200000000 96 3055 50 46 1035.5100000000 1037.6900000000 2.1800000000 31 11703 1.0000000000 1 1 1036.3200000000 100.0000000000 46 100 194.3260869565 False False 283 66 206 132 127 76 154 240 101 159 181 241 337 238 147 59 357 305 222 212 323 113 241 173 304 149 141 203 269 126 271 106 222 145 128 256 202 270 192 203 67 233 238 198 222 101 3056 1043.5200000000 96 3056 62 37 1042.1400000000 1044.3700000000 2.2300000000 33 8126 1.0000000000 1 1 1043.5200000000 100.0000000000 37 100 92.9189189189 False False 115 64 87 96 111 107 75 85 111 94 100 97 70 117 89 83 103 100 81 108 101 100 120 81 105 69 75 83 80 112 78 65 93 83 95 107 98 3057 1045.0700000000 96 3057 16 14 1044.8200000000 1045.4300000000 0.6100000000 33 9593 1.0000000000 1 1 1045.0700000000 100.0000000000 14 100 101.5714285714 False False 102 90 87 111 113 142 87 108 120 108 75 106 113 60 3058 1049.6400000000 96 3058 44 28 1048.5900000000 1051.2000000000 2.6100000000 36 4553 1.0000000000 1 1 1049.6400000000 100.0000000000 28 100 88.0714285714 False False 105 105 80 90 55 64 80 144 117 100 75 116 76 88 88 80 65 103 106 63 69 62 131 77 92 85 74 76 3059 1053.2800000000 96 3059 18 17 1052.6600000000 1054.0200000000 1.3600000000 37 6658 1.0000000000 1 1 1053.2800000000 100.0000000000 17 100 70.4117647058 False False 53 65 69 111 60 57 67 79 80 77 84 63 60 68 57 88 59 3060 1054.8900000000 96 3060 9 8 1054.4900000000 1055.1900000000 0.7000000000 38 14834 1.0000000000 1 1 1054.8900000000 100.0000000000 8 100 71.1250000000 False False 66 68 72 94 67 66 66 70 3061 1061.8500000000 96 3061 56 51 1060.8500000000 1063.4500000000 2.6000000000 39 11190 1.0000000000 1 1 1061.8500000000 100.0000000000 51 100 163.4117647058 False False 212 138 200 152 190 139 133 199 57 182 74 105 251 180 187 111 90 126 265 210 196 124 251 53 193 133 207 154 167 147 241 102 193 201 258 132 131 99 245 163 236 157 145 59 174 124 139 215 164 178 152 3062 1076.3200000000 96 3062 55 54 1075.5000000000 1077.8500000000 2.3500000000 46 12217 1.0000000000 1 1 1076.3200000000 100.0000000000 54 100 695.4259259259 False False 1018 963 757 722 677 781 684 364 832 165 624 348 1093 1029 901 597 456 223 627 986 1068 896 845 1127 318 818 548 997 591 909 612 968 527 978 780 1090 459 472 516 939 679 995 296 661 471 257 668 476 590 1012 709 759 164 511 3063 1084.7600000000 96 3063 53 53 1084.2900000000 1086.0800000000 1.7900000000 48 3142 0.9545454545 10 22 1084.8000000000 570.2549864035 53 100 2941.6603773584 False False 2851 1932 5549 2253 2109 5244 4057 1375 2420 1666 3844 1913 1348 4825 3319 5962 1886 1825 3556 3442 2703 2167 2143 3437 2332 2100 2651 2550 1690 3959 2372 2506 2024 2125 5435 5431 6418 2257 2224 2282 2580 2366 1762 2021 4316 2762 3495 3693 2181 2359 2866 1660 3665 3064 1088.5000000000 96 3064 47 47 1087.9000000000 1089.7000000000 1.8000000000 48 4679 0.9333333333 8 15 1088.5000000000 476.9944979184 47 100 1136.9148936170 False False 1093 1739 1655 139 129 1554 1582 441 1674 1193 496 758 165 1801 1791 97 581 1370 1641 1713 808 1467 1652 1251 1526 1652 322 1439 1374 1734 1608 234 165 1335 1741 1262 1397 1363 1932 1415 611 604 1291 1119 737 1642 142 3065 1094.5900000000 96 3065 43 32 1093.5300000000 1095.9000000000 2.3700000000 52 6070 1.0000000000 1 1 1094.5900000000 100.0000000000 32 100 95.9687500000 False False 82 80 156 156 112 106 103 61 211 62 107 67 80 67 76 69 77 62 64 65 76 56 60 67 113 56 145 170 148 106 138 73 3066 1117.3600000000 96 3066 50 45 1116.7000000000 1118.4400000000 1.7400000000 63 7250 1.0000000000 1 1 1117.3600000000 100.0000000000 45 100 163.9555555555 False False 215 291 157 77 233 130 65 157 100 66 226 208 166 282 69 240 199 225 157 143 260 187 178 86 256 107 205 203 153 295 150 66 64 205 98 231 129 68 107 215 188 185 124 105 107 3067 1132.5400000000 96 3067 11 10 1131.9700000000 1133.1600000000 1.1900000000 70 8015 1.0000000000 2 2 1132.8000000000 100.0000000000 10 100 77.2000000000 False False 70 144 57 59 58 56 101 88 67 72 3068 1140.4500000000 96 3068 19 16 1139.9900000000 1141.1200000000 1.1300000000 71 14388 1.0000000000 1 1 1140.4500000000 100.0000000000 16 100 65.6875000000 False False 74 63 64 52 72 85 64 76 56 66 62 64 59 64 64 66 3069 1145.8600000000 96 3069 57 46 1145.2600000000 1146.3600000000 1.1000000000 72 10349 1.0000000000 1 1 1145.8600000000 100.0000000000 46 100 102.3478260869 False False 85 109 77 118 101 93 118 130 121 103 81 97 121 131 94 89 102 115 71 145 127 126 109 110 110 124 99 101 59 119 98 120 70 125 86 102 82 111 123 88 89 88 85 84 83 89 3070 1166.9300000000 96 3070 49 32 1165.9300000000 1167.8400000000 1.9100000000 80 11725 1.0000000000 1 1 1166.9300000000 100.0000000000 32 100 81.0625000000 False False 57 73 98 80 90 64 77 74 86 66 89 66 94 68 89 91 77 89 61 73 71 107 86 95 80 80 97 84 77 91 75 89 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline 9605bd7c-d569-4828-ad7f-6ed100146953 Proline (1TMS) A117006 101 C8H17NO2Si True False False 1 3071 1178.5900000000 96 3071 40 40 1178.0300000000 1179.3600000000 1.3300000000 86 3774 0.8275862068 12 29 1178.6000000000 328.3915032680 40 100 2309.3000000000 False False 4012 2457 1843 2012 810 1546 3553 637 2138 1201 1123 765 2758 4770 5176 3606 5960 4669 550 2882 2305 3134 669 4504 854 2522 1410 2781 481 1043 3178 1284 3503 3272 1155 1104 3510 1757 590 848 3072 1180.0600000000 96 3072 8 8 1179.7700000000 1180.4600000000 0.6900000000 87 9615 1.0000000000 1 1 1180.0600000000 100.0000000000 8 100 849.7500000000 False False 5829 80 111 98 364 91 127 98 3073 1189.8300000000 96 3073 61 54 1189.1300000000 1190.6300000000 1.5000000000 89 5855 1.0000000000 1 1 1189.8300000000 100.0000000000 54 100 515.5000000000 False False 299 261 1959 210 284 1321 1336 168 274 120 888 143 85 805 88 350 2063 161 141 1516 260 279 247 247 465 192 229 226 254 201 1114 152 261 189 234 1320 1353 1399 232 139 231 198 226 143 213 415 412 1204 1499 266 228 268 117 952 3074 1200.0000000000 96 3074 55 55 1199.6600000000 1200.1600000000 0.5000000000 93 6347 1.0000000000 1 1 1200.0000000000 100.0000000000 55 100 875.6545454545 False False 1059 1018 368 1092 1004 423 376 1062 1000 1076 696 969 1107 827 975 970 219 953 1182 235 1056 1011 1080 1010 965 1011 1077 1020 1029 951 543 1047 1101 1038 971 618 612 374 972 1024 998 968 1026 959 957 859 973 1300 244 240 984 906 978 1000 648 3075 1202.9100000000 96 3075 18 18 1202.5800000000 1203.2900000000 0.7100000000 94 13118 1.0000000000 1 1 1202.9100000000 100.0000000000 18 100 1051.1111111111 False False 62 2231 1284 1521 364 330 2564 1976 117 922 828 1047 1730 64 1538 1816 53 473 3076 1225.7100000000 96 3076 37 31 1224.7600000000 1226.5700000000 1.8100000000 104 14118 1.0000000000 1 1 1225.7100000000 100.0000000000 31 100 268.7419354838 False False 60 107 748 75 419 649 142 84 62 110 1142 75 805 70 99 80 90 84 64 246 59 82 180 330 539 84 88 721 759 65 213 3077 1231.1600000000 96 3077 33 24 1230.4500000000 1231.6900000000 1.2400000000 107 10424 1.0000000000 1 1 1231.1600000000 100.0000000000 24 100 166.5416666666 False False 57 290 261 265 101 141 56 398 296 57 99 177 191 201 318 66 99 59 62 257 290 59 76 121 3078 1240.7900000000 96 3078 55 54 1240.2300000000 1241.7200000000 1.4900000000 110 12087 1.0000000000 1 1 1240.7900000000 100.0000000000 54 100 1285.2037037037 False False 303 596 5331 348 443 3534 4590 185 306 311 1117 405 225 1079 101 409 8638 337 389 6032 511 388 264 491 306 424 395 347 346 348 1425 319 358 430 313 1781 2485 5667 412 453 313 389 268 371 373 591 607 5118 5911 451 393 536 345 1593 3079 1243.1500000000 96 3079 8 8 1242.8900000000 1243.5800000000 0.6900000000 111 9547 1.0000000000 1 1 1243.1500000000 100.0000000000 8 100 203.7500000000 False False 60 515 67 55 70 204 534 125 3080 1247.5800000000 96 3080 42 23 1246.3000000000 1248.5600000000 2.2600000000 113 8102 1.0000000000 1 1 1247.5800000000 100.0000000000 23 100 224.0869565217 False False 426 267 323 77 118 78 748 78 640 70 63 52 126 56 177 226 360 69 77 77 476 479 91 3081 1253.1800000000 96 3081 50 50 1252.7800000000 1253.9200000000 1.1400000000 114 4358 1.0000000000 1 2 1253.2600000000 879.2230962992 50 100 512.2200000000 False False 401 776 799 623 489 599 624 646 421 212 666 586 953 391 312 827 58 466 690 537 635 223 685 430 493 510 576 509 734 494 316 731 592 437 580 475 673 481 509 179 733 116 166 579 651 329 591 484 217 407 3082 1262.5300000000 96 3082 16 15 1262.0200000000 1262.9200000000 0.9000000000 118 2047 0.5000000000 3 4 1262.3600000000 103.0567553788 15 100 123.6000000000 False False 112 171 92 75 247 60 156 93 58 88 135 106 168 67 226 3083 1272.2200000000 96 3083 13 11 1271.6600000000 1273.0500000000 1.3900000000 121 13620 1.0000000000 1 1 1272.2200000000 100.0000000000 11 100 67.3636363636 False False 79 68 60 65 63 87 70 64 71 60 54 3084 1296.3100000000 96 3084 46 42 1295.5300000000 1296.8600000000 1.3300000000 130 1988 0.1034482758 19 58 1296.3200000000 4656.1774148365 42 100 1278.1904761904 False False 672 601 6126 323 381 1263 3369 657 383 733 321 6578 102 6571 991 1229 594 2300 659 115 543 308 2369 93 681 97 531 1123 2190 178 131 179 518 245 886 552 3868 3645 586 355 121 517 3085 1322.1100000000 96 3085 25 20 1321.5800000000 1322.6700000000 1.0900000000 142 10945 1.0000000000 1 1 1322.1100000000 100.0000000000 20 100 76.9500000000 False False 105 71 88 68 71 121 64 52 99 57 66 85 70 77 74 78 55 74 97 67 3086 1347.2300000000 96 3086 27 25 1346.7400000000 1347.9000000000 1.1600000000 153 10190 1.0000000000 1 1 1347.2300000000 100.0000000000 25 100 69.1200000000 False False 52 75 65 72 71 58 67 64 56 64 53 74 66 68 64 68 82 64 109 67 77 62 80 58 92 3087 1350.3800000000 96 3087 38 34 1349.9700000000 1351.0400000000 1.0700000000 154 4225 4.0000000000 1 1 1350.3800000000 100.0000000000 34 100 109.6176470588 False False 102 112 128 186 60 70 124 79 359 314 63 78 108 59 108 72 119 73 66 70 123 85 98 65 89 79 56 65 61 214 203 73 73 93 3088 1370.6700000000 96 3088 55 45 1370.2900000000 1371.2800000000 0.9900000000 162 7331 1.0000000000 1 1 1370.6700000000 100.0000000000 45 100 105.6444444444 False False 131 81 67 122 100 78 92 82 108 138 116 122 101 152 137 101 106 66 103 121 124 123 79 106 113 102 100 86 110 70 96 72 101 159 140 72 74 88 98 69 145 134 161 93 115 3089 1374.1000000000 96 3089 63 55 1373.2400000000 1374.6200000000 1.3800000000 163 5740 0.6666666666 2 3 1374.0600000000 101.5958034963 55 100 178.3818181818 False False 207 248 139 258 135 159 183 123 133 132 189 215 101 185 239 225 256 188 135 287 299 145 135 170 139 183 244 223 142 141 160 182 195 227 143 147 272 177 107 157 148 166 131 205 216 120 138 129 267 204 286 71 147 120 138 3090 1389.6200000000 96 3090 30 21 1388.9100000000 1390.4200000000 1.5100000000 171 14376 1.0000000000 1 1 1389.6200000000 100.0000000000 21 100 81.3809523809 False False 123 73 89 91 66 68 87 90 76 81 95 92 85 56 59 63 113 78 76 69 79 f2e03d92-6230-47e2-a63a-820cc374380a NA A145005 101 True False False 1 3091 1442.0400000000 96 3091 56 55 1441.7200000000 1442.3900000000 0.6700000000 196 7221 0.8333333333 5 6 1442.0600000000 160.4258276130 55 100 360.9272727272 False False 373 426 291 399 388 392 436 306 400 258 319 242 274 437 397 399 438 294 176 473 438 367 413 348 422 252 422 355 391 343 388 410 406 306 444 389 436 414 318 259 377 370 417 166 388 343 236 371 445 448 406 338 392 191 324 72411204-9ca7-4a87-aada-07f48f5a010f NA A146003 101 True False False 1 3092 1447.3200000000 96 3092 50 48 1446.9200000000 1447.7800000000 0.8600000000 198 6831 1.0000000000 1 5 1447.2900000000 148.1470871478 48 100 355.1041666666 False False 178 420 257 380 337 409 354 353 352 487 365 348 297 362 487 343 272 284 310 448 516 374 425 408 300 329 376 374 330 243 382 153 497 398 377 351 337 285 488 353 329 329 320 189 379 406 459 295 3093 1455.4000000000 96 3093 72 50 1454.9300000000 1455.9900000000 1.0600000000 202 10321 1.0000000000 1 1 1455.4000000000 100.0000000000 50 100 82.1800000000 False False 72 101 113 60 80 88 98 81 77 58 92 58 82 77 77 93 109 65 70 85 73 87 79 65 74 87 97 67 97 103 102 74 68 74 108 90 74 71 72 94 91 72 68 99 63 99 104 86 84 51 3094 1463.0300000000 96 3094 49 48 1462.5900000000 1463.4200000000 0.8300000000 206 1031 32.5000000000 1 2 1462.9800000000 124.7073533693 48 100 498.5000000000 False False 295 662 509 399 599 515 544 602 343 682 641 418 514 474 505 859 418 553 663 931 521 842 487 435 442 669 504 358 400 367 438 219 432 404 348 510 405 488 500 793 313 480 547 265 623 326 300 386 3095 1475.9000000000 96 3095 46 37 1475.3500000000 1476.5900000000 1.2400000000 211 631 6.0000000000 1 1 1475.9000000000 100.0000000000 37 100 163.2972972972 False False 93 86 129 97 115 484 71 74 70 66 177 498 109 83 78 502 75 154 104 86 167 75 108 81 441 178 97 88 411 84 312 73 90 74 126 378 108 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- Alkane M000535 101 n- C15H32 InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3 629-62-9 ChEBI:28897 C08388 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- A150001 101 C15H32 629-62-9 True False False 1 3096 1500.0000000000 96 3096 55 55 1499.8300000000 1500.2400000000 0.4100000000 221 4644 0.9545454545 16 22 1500.0000000000 673.8791217381 55 100 2843.5454545454 False False 2810 3042 2917 3120 2715 2899 2896 2151 2808 2507 2786 3042 2126 2969 2633 3145 3032 2708 3435 3240 2626 3041 2801 2669 2894 3197 3018 2960 2771 2636 2571 3041 3007 2866 2718 2637 3029 3200 2967 2756 2838 2897 3087 2955 2983 2301 2661 2481 2771 2992 2826 2997 2836 2884 2500 3097 1522.0600000000 96 3097 70 51 1521.1300000000 1522.7300000000 1.6000000000 232 4848 2.0000000000 1 1 1522.0600000000 100.0000000000 51 100 167.9803921568 False False 111 170 105 273 144 163 146 143 181 222 185 65 178 159 226 331 207 78 88 88 99 115 266 120 277 140 165 129 200 141 197 87 184 112 304 170 204 126 166 123 238 157 84 226 196 157 164 158 202 254 143 3098 1527.7000000000 96 3098 54 45 1527.0900000000 1528.4400000000 1.3500000000 234 4176 4.2500000000 4 4 1527.5600000000 100.0000000000 45 100 192.7555555555 False False 109 158 281 256 154 101 142 277 317 130 174 68 344 366 82 163 76 331 254 298 177 180 105 255 123 277 92 201 70 94 260 299 149 250 111 371 234 171 84 61 105 177 235 373 139 3099 1535.8800000000 96 3099 9 9 1535.5700000000 1536.2200000000 0.6500000000 240 12542 1.0000000000 1 1 1535.8800000000 100.0000000000 9 100 79.5555555555 False False 65 92 113 76 82 71 91 66 60 3100 1541.1000000000 96 3100 68 41 1539.7100000000 1542.5100000000 2.8000000000 242 11160 1.0000000000 1 1 1541.1000000000 100.0000000000 41 100 109.4878048780 False False 71 150 115 103 333 75 103 116 79 106 129 159 93 124 172 131 99 91 84 89 121 89 84 54 125 64 104 67 101 59 135 59 87 69 92 185 112 74 80 89 217 3101 1570.5100000000 96 3101 21 16 1569.9800000000 1570.9600000000 0.9800000000 256 92 11.0000000000 1 1 1570.5100000000 100.0000000000 16 100 111.5000000000 False False 72 76 76 64 99 79 178 228 141 92 148 88 177 95 100 71 3102 1583.4600000000 96 3102 33 32 1583.1000000000 1584.0800000000 0.9800000000 262 2556 0.6764705882 23 34 1583.4800000000 369.8312965734 32 100 739.2812500000 False False 772 1603 64 720 1202 1112 267 191 387 908 1326 1897 1182 869 108 1071 1360 118 192 779 243 1225 128 194 369 804 377 1413 752 1335 557 132 3103 1612.2800000000 96 3103 50 46 1611.5700000000 1612.7500000000 1.1800000000 276 347 5.6666666666 6 6 1612.2400000000 100.0000000000 46 100 230.7608695652 False False 147 266 198 88 294 346 244 142 171 273 206 518 162 145 536 141 116 90 309 354 110 230 237 128 255 275 135 134 285 90 742 254 125 221 199 205 114 97 260 443 392 73 191 352 141 181 3104 1631.5200000000 96 3104 49 38 1630.9400000000 1632.5600000000 1.6200000000 284 3051 0.3846153846 7 13 1631.4900000000 317.7555086610 38 100 136.2631578947 False False 59 173 117 126 126 241 136 211 154 67 122 71 137 158 127 144 76 89 115 169 105 72 64 214 94 132 63 149 76 184 161 61 303 286 149 158 98 191 3105 1644.8700000000 96 3105 32 26 1644.2100000000 1645.4000000000 1.1900000000 289 14253 1.0000000000 1 2 1644.8300000000 103.0868567315 26 100 90.0384615384 False False 101 94 73 77 78 68 79 122 114 85 92 122 68 100 99 73 59 54 88 76 91 116 87 133 100 92 3106 1665.1400000000 96 3106 51 42 1664.5600000000 1665.5300000000 0.9700000000 296 13065 1.0000000000 1 1 1665.1400000000 100.0000000000 42 100 147.6904761904 False False 63 280 147 140 140 138 122 103 147 126 93 214 117 192 235 112 74 136 154 122 222 229 100 100 221 72 200 260 201 134 115 137 129 124 129 99 235 126 120 203 127 65 3107 1705.1000000000 96 3107 18 15 1704.4700000000 1705.5200000000 1.0500000000 318 6210 0.3000000000 9 10 1704.9500000000 120.5317064664 15 100 80.4666666666 False False 91 77 62 72 83 68 82 77 130 78 67 65 63 87 105 3108 1713.4100000000 96 3108 61 40 1712.5900000000 1714.1000000000 1.5100000000 321 10356 1.0000000000 1 1 1713.4100000000 100.0000000000 40 100 84.6750000000 False False 72 109 70 96 109 77 102 92 92 79 65 81 75 68 64 98 94 83 90 102 114 89 100 84 77 93 97 81 93 69 122 85 73 83 104 62 60 57 68 58 3109 1720.5400000000 96 3109 31 26 1719.7000000000 1721.1000000000 1.4000000000 324 3129 2.5000000000 2 2 1720.5300000000 100.0000000000 26 100 87.3461538461 False False 89 94 65 63 53 130 64 99 107 74 66 61 83 171 172 93 83 134 66 65 75 85 57 71 79 72 3110 1737.7600000000 96 3110 17 15 1737.1100000000 1738.2500000000 1.1400000000 331 7031 1.0000000000 2 2 1737.6900000000 100.0000000000 15 100 67.2000000000 False False 79 92 54 66 64 66 60 82 57 61 81 67 61 64 54 3111 1745.9700000000 96 3111 59 47 1745.0400000000 1746.5000000000 1.4600000000 333 6556 1.0000000000 1 1 1745.9700000000 100.0000000000 47 100 218.7021276595 False False 346 152 255 222 190 231 244 348 182 221 241 210 185 111 159 218 232 228 504 123 123 157 371 273 165 208 329 148 245 308 299 121 299 183 214 171 281 163 215 173 160 199 103 287 197 182 103 3112 1774.7400000000 96 3112 58 46 1773.9400000000 1775.5800000000 1.6400000000 340 4760 1.0000000000 1 1 1774.7400000000 100.0000000000 46 100 156.1956521739 False False 264 110 220 131 182 169 183 221 88 72 200 164 154 114 92 202 196 151 107 130 81 310 223 157 167 261 133 191 172 262 98 167 159 125 137 215 161 160 85 90 111 61 185 123 70 131 3113 1789.7100000000 96 3113 30 21 1788.9800000000 1790.3800000000 1.4000000000 345 12820 1.0000000000 1 2 1789.8600000000 100.0000000000 21 100 75.6190476190 False False 64 76 78 91 56 69 70 64 69 122 83 69 57 70 83 102 71 72 70 88 64 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- Alkane M000539 101 n- C18H38 InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 593-45-3 ChEBI:32926 C19641 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- A180008 101 C18H38 593-45-3 True False False 1 3114 1800.0000000000 96 3114 55 55 1799.8200000000 1800.2000000000 0.3800000000 347 5030 1.0000000000 15 23 1800.0000000000 418.6761479616 55 100 5651.2727272727 False False 6027 6190 5475 6572 4812 5572 5898 4278 6186 5204 4932 5147 4429 6093 5480 6237 6076 5685 5478 6294 5979 5814 5769 5886 6307 5633 6318 6138 5831 4934 5037 6276 6146 5878 5604 6207 6550 5371 5854 5566 6188 6124 5856 4836 5903 4833 4687 4606 5982 5576 5742 5379 5768 5526 4651 3115 1803.4300000000 96 3115 19 19 1803.0900000000 1804.2200000000 1.1300000000 347 11006 1.0000000000 1 1 1803.4300000000 100.0000000000 19 100 397.4210526315 False False 463 1772 201 87 432 659 93 153 469 606 1088 59 80 292 102 108 301 461 125 3116 1811.6000000000 96 3116 49 48 1811.2800000000 1812.7700000000 1.4900000000 348 302 74.0000000000 1 1 1811.6000000000 100.0000000000 48 100 1043.9791666666 False False 1021 1109 1015 988 988 980 1024 1031 1051 1322 1039 926 1058 830 1389 1019 1095 1043 1075 1065 1306 1088 1099 1071 900 976 952 1012 873 1015 967 1041 1292 891 1097 1008 851 1065 1220 1073 1134 936 1018 1065 1074 977 1079 963 3117 1815.5100000000 96 3117 37 37 1814.0300000000 1816.3000000000 2.2700000000 348 249 5.5000000000 1 2 1815.5200000000 141.5706531736 37 100 920.0540540540 False False 1057 1227 931 946 787 1008 1080 891 988 871 1058 830 1132 1060 1150 905 1022 991 1052 439 1028 853 1049 955 966 333 880 977 366 1059 1138 909 931 976 954 562 681 3118 1839.7300000000 96 3118 54 47 1839.2200000000 1840.6400000000 1.4200000000 358 1923 4.0000000000 1 1 1839.7300000000 100.0000000000 47 100 199.9148936170 False False 147 280 155 168 158 242 240 205 91 155 352 225 284 236 167 166 175 197 228 137 171 255 271 345 146 199 163 261 198 213 173 87 166 186 194 271 235 146 110 234 119 205 310 147 263 135 185 3119 1848.5900000000 96 3119 41 27 1847.5500000000 1849.3300000000 1.7800000000 362 2194 4.0000000000 1 1 1848.5900000000 100.0000000000 27 100 115.1111111111 False False 83 293 98 75 105 108 112 73 546 102 71 120 67 123 72 110 113 101 124 98 67 76 57 119 65 57 73 3120 1857.8400000000 96 3120 15 15 1857.4100000000 1858.0500000000 0.6400000000 365 2281 0.1923076923 13 26 1857.6600000000 140.6212017156 15 100 110.4000000000 False False 81 205 103 83 86 349 125 65 57 67 62 106 110 96 61 3121 1874.9200000000 96 3121 26 23 1874.5300000000 1875.6900000000 1.1600000000 372 785 6.0000000000 1 1 1874.9200000000 100.0000000000 23 100 105.4347826086 False False 93 205 104 92 61 64 68 383 210 68 82 63 83 61 172 86 75 97 69 87 89 62 51 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane Alkane M000543 101 n- C19H40 InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 ChEBI:32927 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane A190001 101 C19H40 True False False 1 3122 1900.0000000000 96 3122 55 55 1899.8000000000 1900.1600000000 0.3600000000 382 5279 1.0000000000 16 34 1900.0000000000 485.8423520182 55 100 6810.8545454545 False False 7582 7479 7005 7411 6451 6820 6389 4616 6891 6063 5987 7308 4506 7377 6125 7019 7675 6749 7484 7123 6942 7674 7484 6766 7155 7360 7400 7835 7081 5836 5703 7597 7327 7275 6781 6692 7831 6981 7026 6623 7429 7172 7083 6483 6872 5765 5492 5290 6527 6879 6924 7090 7443 6946 5773 3123 1916.3300000000 96 3123 9 7 1916.0400000000 1916.7100000000 0.6700000000 387 2781 8.0000000000 1 1 1916.3300000000 100.0000000000 7 100 143.1428571428 False False 151 349 60 98 103 139 102 3124 1929.7200000000 96 3124 56 47 1928.7500000000 1930.4400000000 1.6900000000 391 9088 1.0000000000 1 1 1929.7200000000 100.0000000000 47 100 120.4680851063 False False 113 151 93 102 105 126 116 82 100 158 122 116 133 138 101 134 100 118 73 164 116 125 140 167 116 111 121 130 142 112 95 68 134 103 166 108 130 72 113 136 114 107 183 116 191 99 102 3125 1940.0000000000 96 3125 49 49 1939.0200000000 1940.6000000000 1.5800000000 397 1424 25.7500000000 2 4 1939.9600000000 143.2436438331 49 100 665.4081632653 False False 825 1121 718 480 686 660 983 877 313 198 718 651 951 508 171 1172 644 1216 1108 1404 205 1177 375 751 852 1069 471 1167 482 740 532 728 188 427 477 911 526 983 174 1064 110 69 626 664 647 735 397 134 520 3126 1954.3500000000 96 3126 10 10 1953.9500000000 1954.7800000000 0.8300000000 400 4978 3.0000000000 1 1 1954.3500000000 100.0000000000 10 100 66.7000000000 False False 55 64 106 59 68 62 70 60 65 58 3127 1960.3600000000 96 3127 39 32 1959.6200000000 1960.9900000000 1.3700000000 403 4591 1.0000000000 1 1 1960.3600000000 100.0000000000 32 100 172.9375000000 False False 188 479 234 152 67 249 87 72 55 101 251 313 171 206 387 106 215 199 105 316 117 124 73 61 144 254 106 152 262 52 161 75 3128 1997.4900000000 96 3128 49 47 1997.0200000000 1998.1500000000 1.1300000000 413 536 8.0000000000 1 1 1997.4900000000 100.0000000000 47 100 212.9574468085 False False 390 799 562 109 140 162 260 274 66 165 295 150 185 96 172 227 462 186 168 59 178 353 185 328 124 222 155 280 188 224 151 180 198 92 105 159 133 122 195 229 161 224 328 185 152 114 117 3129 2044.1000000000 96 3129 62 40 2043.1600000000 2045.1200000000 1.9600000000 429 3741 4.0000000000 1 1 2044.1000000000 100.0000000000 40 100 84.3000000000 False False 81 75 82 91 73 72 126 79 101 53 77 61 86 66 67 57 94 75 344 65 99 83 76 60 86 69 84 91 58 75 94 84 58 66 84 77 81 53 84 85 3130 2070.8100000000 96 3130 33 23 2069.9000000000 2071.6400000000 1.7400000000 438 2817 0.2500000000 10 12 2070.7200000000 127.0028870941 23 100 69.2608695652 False False 124 56 58 83 60 60 60 68 61 81 66 61 71 80 57 85 81 62 60 73 60 63 63 3131 2078.5400000000 96 3131 48 48 2077.7200000000 2078.9800000000 1.2600000000 441 4036 89.0000000000 1 1 2078.5400000000 100.0000000000 48 100 612.3333333333 False False 319 777 283 624 538 591 862 613 543 505 519 634 833 674 487 997 307 848 756 913 443 813 519 737 731 783 545 1046 669 435 558 334 417 528 689 779 694 654 472 868 360 680 557 285 541 600 382 650 3132 2137.0600000000 96 3132 58 48 2136.2400000000 2138.7600000000 2.5200000000 457 1675 2.0000000000 1 1 2137.0600000000 100.0000000000 48 100 1510.6875000000 False False 1552 941 1680 1842 1426 1423 1351 1639 1557 1579 1520 1597 1543 1718 1599 1413 1287 1464 1427 1396 1514 1578 1618 1354 1580 1396 1448 1399 1564 1459 1530 1697 1440 1531 1689 1653 1388 1667 1382 1429 1131 1652 1646 1541 1695 1601 1549 1428 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 3133 2200.0000000000 96 3133 55 55 2199.8500000000 2200.1800000000 0.3300000000 475 2785 0.9333333333 15 45 2200.0000000000 1420.7194629800 55 100 8036.0181818181 False False 8579 7616 8253 8713 7557 8687 7709 5325 8364 7062 7249 8373 4796 8656 7218 8847 9022 7971 8271 8232 7733 8444 8556 8691 8698 8685 8922 9197 8602 6997 6683 9019 9115 9330 7453 8662 9408 8637 8359 7881 8500 8269 8678 7755 7977 6672 5954 5859 8094 7866 8722 8140 8663 8732 6528 3134 2242.2400000000 96 3134 69 53 2240.5700000000 2243.4800000000 2.9100000000 483 5993 1.0000000000 1 1 2242.2400000000 100.0000000000 53 100 194.1132075471 False False 203 209 196 165 179 204 118 238 151 199 219 144 153 176 151 137 184 284 223 197 214 215 186 227 211 376 192 145 182 229 185 252 219 157 160 186 236 213 211 179 218 195 185 161 202 113 235 204 106 226 225 154 159 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 3135 2278.3000000000 96 3135 49 49 2277.5900000000 2278.7900000000 1.2000000000 492 1494 0.8173913043 91 115 2278.2100000000 537.8403854226 49 100 3136.7142857142 False False 2862 2857 3211 3003 3261 3128 3409 3444 3068 3037 3722 3521 3542 3177 2586 3237 3527 3570 3571 3747 2830 3830 3356 3665 2934 3689 3379 3954 3315 2477 3138 2636 2582 3299 3285 3121 3279 3255 2565 3942 1930 63 3367 3372 2277 3370 3447 2748 3114 3136 2283.9000000000 96 3136 47 47 2283.0400000000 2284.8900000000 1.8500000000 493 13798 1.0000000000 1 1 2283.9000000000 100.0000000000 47 100 234.1914893617 False False 194 336 201 224 289 216 268 271 192 265 280 238 292 216 180 221 231 333 283 380 164 308 215 329 222 208 276 292 71 129 259 180 196 182 135 243 286 208 140 305 259 236 190 136 271 189 268 3137 2316.2000000000 96 3137 26 21 2314.8700000000 2317.3600000000 2.4900000000 503 11851 1.0000000000 1 1 2316.2000000000 100.0000000000 21 100 77.7142857142 False False 60 69 99 79 58 74 66 72 95 115 59 80 83 86 66 80 85 86 73 53 94 3138 2450.4800000000 96 3138 29 24 2449.9500000000 2451.2500000000 1.3000000000 537 2362 0.3000000000 6 20 2450.4600000000 167.8519717642 24 100 113.1666666666 False False 96 108 100 135 90 92 149 119 113 108 178 98 100 103 60 83 83 95 227 80 71 130 147 151 3139 2577.4000000000 96 3139 32 27 2576.6600000000 2577.8800000000 1.2200000000 561 2084 0.4705882352 11 17 2577.3500000000 181.5587411878 27 100 112.4444444444 False False 116 141 68 101 123 135 127 170 71 133 141 132 138 161 103 114 95 104 71 116 76 64 110 106 156 88 76 3140 2616.5800000000 96 3140 47 47 2616.0500000000 2616.9800000000 0.9300000000 569 1183 2.0000000000 1 1 2616.5800000000 100.0000000000 47 100 807.3191489361 False False 847 863 895 732 652 755 816 804 816 858 689 744 771 850 963 829 792 794 799 864 891 862 777 801 688 798 771 855 887 871 711 929 790 843 703 828 665 812 958 856 787 710 894 751 715 922 736 3141 2620.7500000000 96 3141 45 44 2618.7200000000 2622.5600000000 3.8400000000 569 1301 17.0000000000 1 1 2620.7500000000 100.0000000000 44 100 741.7954545454 False False 69 125 716 671 734 915 855 602 700 804 542 837 679 911 907 98 952 937 926 714 1007 575 950 920 970 537 894 575 701 638 619 727 966 724 928 899 926 1093 817 694 813 681 903 388 3142 2694.3400000000 96 3142 41 31 2693.3100000000 2694.9300000000 1.6200000000 591 960 5.0000000000 1 1 2694.3400000000 100.0000000000 31 100 128.8064516129 False False 199 137 215 75 60 112 125 180 197 96 146 114 84 182 183 200 58 106 138 140 71 224 75 71 115 126 98 156 75 149 86 3143 2786.2500000000 96 3143 67 41 2784.7300000000 2787.8600000000 3.1300000000 615 14529 1.0000000000 1 1 2786.2500000000 100.0000000000 41 100 83.2682926829 False False 101 96 103 76 67 92 90 59 55 92 93 109 58 128 64 95 77 109 80 100 115 70 69 82 69 87 88 77 64 99 95 89 55 51 95 58 68 80 90 78 91 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- Alkane M000563 101 n- C28H58 InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 630-02-4 ChEBI:32943 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- A280001 101 C28H58 630-02-4 True False False 1 3144 2800.1100000000 96 3144 55 55 2799.8200000000 2800.4300000000 0.6100000000 617 4134 0.8214285714 16 28 2800.0000000000 360.9430221088 55 100 3651.1272727272 False False 4128 3366 4447 3993 3088 3751 3395 2443 4102 3873 3492 3273 1986 3975 2777 4148 4110 3234 4145 3583 2874 4037 3617 3639 3817 3838 4221 4175 4790 3607 3092 3970 4013 3298 3394 3752 4532 3985 4223 3600 4221 4173 4379 3339 3083 3853 2874 2652 2993 3316 3131 3900 4021 3853 3241 3145 2927.6000000000 96 3145 16 16 2927.1900000000 2928.6000000000 1.4100000000 648 3177 3.0000000000 1 1 2927.6000000000 100.0000000000 16 100 91.7500000000 False False 64 68 144 92 160 57 66 98 102 111 98 106 55 103 82 62 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- Alkane M000567 101 n- C32H66 InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3 544-85-4 ChEBI:36020 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- A320001 101 C32H66 544-85-4 True False False 1 3146 3200.0000000000 96 3146 55 54 3199.5700000000 3200.4200000000 0.8500000000 712 5153 0.7500000000 13 16 3200.0000000000 134.5453834086 54 100 1174.7962962963 False False 1279 592 1812 1222 761 1659 726 284 1679 1761 824 645 489 1379 612 1184 1586 811 1590 839 593 1810 1685 721 2136 1193 1298 1207 1815 757 710 1473 1452 676 736 1238 1173 1373 2445 668 1407 1505 2214 831 564 1619 424 618 699 520 1958 1687 1756 744 3147 3597.8100000000 96 3147 9 8 3597.2900000000 3598.0200000000 0.7300000000 804 8439 1.0000000000 1 1 3597.8100000000 100.0000000000 8 100 108.3750000000 False False 181 89 75 106 116 125 82 93 3148 3599.7900000000 96 3148 100 52 3598.3300000000 3601.0400000000 2.7100000000 805 7487 1.0000000000 1 1 3599.7900000000 100.0000000000 52 100 156.3846153846 False False 157 83 227 163 88 269 87 111 267 260 122 106 139 147 125 173 64 220 181 163 194 156 239 123 77 151 235 87 117 160 115 115 158 76 177 146 279 128 144 194 282 161 116 156 175 74 83 121 231 224 199 87 3149 959.7200000000 97 3149 58 52 959.3400000000 960.9000000000 1.5600000000 3 4586 3.0000000000 1 1 959.7200000000 100.0000000000 52 100 313.2884615384 False False 800 1012 3153 223 173 149 113 158 82 121 159 173 84 166 129 159 146 110 144 1999 226 167 159 183 231 211 254 178 166 190 212 208 544 192 910 146 160 205 195 194 168 159 216 93 135 100 100 615 154 168 109 90 3150 965.2900000000 97 3150 77 51 964.3400000000 966.0000000000 1.6600000000 7 15022 1.0000000000 1 1 965.2900000000 100.0000000000 51 100 117.7450980392 False False 122 121 120 111 112 156 129 86 96 120 147 84 95 89 85 175 109 170 137 86 94 130 113 94 115 94 123 71 99 151 69 96 123 151 144 135 106 137 142 155 98 108 96 142 126 118 114 120 99 122 170 3151 975.0200000000 97 3151 91 50 973.6700000000 977.0900000000 3.4200000000 9 13915 1.0000000000 1 1 975.0200000000 100.0000000000 50 100 121.4200000000 False False 109 129 80 113 163 87 146 117 99 137 149 120 195 80 137 82 101 141 141 179 98 172 78 143 96 76 141 94 95 116 108 186 133 118 137 149 102 139 109 130 141 91 71 94 89 91 149 183 101 136 3152 980.6800000000 97 3152 54 47 979.6800000000 982.8300000000 3.1500000000 9 3941 2.0000000000 1 1 980.6800000000 100.0000000000 47 100 213.8085106382 False False 295 113 200 289 173 194 126 208 170 247 279 243 178 291 185 328 261 266 161 263 176 282 204 251 249 165 212 267 218 275 237 177 163 185 194 193 263 100 257 119 219 157 285 213 239 125 154 3153 995.7300000000 97 3153 57 55 995.3900000000 996.6100000000 1.2200000000 16 4922 2.0000000000 1 1 995.7300000000 100.0000000000 55 100 298.6181818181 False False 375 285 207 326 281 310 157 245 404 374 242 247 274 362 263 378 189 289 303 102 308 383 359 271 350 363 388 350 361 238 215 397 366 280 305 332 299 200 377 304 381 399 353 321 276 324 244 194 132 109 272 398 377 395 190 3154 1000.0600000000 97 3154 55 54 999.7700000000 1000.3000000000 0.5300000000 17 9002 1.0000000000 1 1 1000.0600000000 100.0000000000 54 100 293.2592592592 False False 268 272 238 264 330 302 237 421 267 398 334 258 441 266 302 318 207 262 350 327 305 265 271 315 254 297 245 317 331 294 287 295 303 305 284 255 258 264 260 280 286 301 301 256 309 434 436 157 193 254 316 284 272 290 3155 1006.4600000000 97 3155 41 31 1004.8100000000 1007.6100000000 2.8000000000 20 7701 1.0000000000 1 1 1006.4600000000 100.0000000000 31 100 81.2580645161 False False 86 117 92 54 82 158 64 66 71 121 69 73 61 85 64 82 66 83 85 127 56 75 80 85 71 105 77 54 82 58 70 3156 1015.6400000000 97 3156 46 37 1013.5300000000 1017.5700000000 4.0400000000 24 6753 1.0000000000 1 1 1015.6400000000 100.0000000000 37 100 109.7837837837 False False 88 138 155 158 115 64 65 80 120 113 88 145 172 57 164 110 80 62 142 77 64 131 109 147 92 172 108 158 135 69 119 75 65 60 122 112 131 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 3157 1031.5000000000 97 3157 55 55 1031.0000000000 1032.5000000000 1.5000000000 29 3799 0.8846153846 7 26 1031.5000000000 952.5420213130 55 100 2688.0909090909 False False 2861 4466 1405 3826 3466 2263 1577 709 2702 1072 1517 4281 643 3833 671 3397 1535 3842 4346 1254 1214 3108 3438 3414 1650 4233 3846 4036 3291 3421 2196 3602 3253 3583 3244 2724 1981 1827 2210 3695 3394 4128 2868 3219 3380 727 3016 476 1308 1321 1872 3470 3932 2979 2123 3158 1041.2100000000 97 3158 17 15 1040.5300000000 1041.8000000000 1.2700000000 32 14419 1.0000000000 1 1 1041.2100000000 100.0000000000 15 100 87.2666666666 False False 72 74 104 84 161 107 70 54 78 77 77 106 71 55 119 3159 1042.9500000000 97 3159 19 16 1042.1300000000 1043.4300000000 1.3000000000 33 13239 1.0000000000 1 1 1042.9500000000 100.0000000000 16 100 87.0000000000 False False 60 101 68 166 113 113 63 56 81 60 71 107 89 81 94 69 3160 1044.4000000000 97 3160 25 20 1043.8300000000 1045.5500000000 1.7200000000 33 11104 1.0000000000 1 1 1044.4000000000 100.0000000000 20 100 88.5000000000 False False 53 53 113 88 81 102 89 86 104 63 64 96 83 78 119 118 92 94 110 84 3161 1076.4300000000 97 3161 59 50 1075.0600000000 1077.7800000000 2.7200000000 46 9882 1.0000000000 1 1 1076.4300000000 100.0000000000 50 100 145.3000000000 False False 214 196 141 134 111 119 134 80 175 60 114 76 220 205 145 97 93 108 172 182 178 177 234 176 107 197 131 180 105 189 93 206 174 248 59 102 112 186 159 196 134 82 75 158 103 93 182 147 172 134 3162 1084.8300000000 97 3162 55 52 1084.2800000000 1085.9000000000 1.6200000000 48 3154 2.0000000000 1 1 1084.8300000000 100.0000000000 52 100 295.3269230769 False False 276 144 549 250 215 571 404 117 206 185 374 180 111 582 338 675 168 197 355 224 299 190 437 222 182 221 244 157 405 205 267 197 214 630 549 671 219 193 228 253 236 125 184 457 248 334 370 200 237 282 158 422 3163 1088.6400000000 97 3163 38 32 1087.8100000000 1089.7100000000 1.9000000000 48 6965 1.0000000000 1 1 1088.6400000000 100.0000000000 32 100 121.0937500000 False False 101 78 158 98 137 153 111 118 150 164 106 82 152 149 169 95 106 92 96 142 119 129 133 125 116 161 96 56 121 123 75 164 3164 1117.3000000000 97 3164 52 38 1116.1600000000 1118.5200000000 2.3600000000 63 5946 1.0000000000 1 1 1117.3000000000 100.0000000000 38 100 108.4736842105 False False 175 188 91 129 87 90 135 117 95 172 154 104 138 79 88 155 90 92 60 183 55 107 85 102 194 69 59 108 70 113 65 53 64 143 120 125 76 92 3165 1132.7300000000 97 3165 58 40 1131.0900000000 1134.0100000000 2.9200000000 70 15232 1.0000000000 1 1 1132.7300000000 100.0000000000 40 100 88.3750000000 False False 57 66 84 73 76 115 108 98 104 71 77 99 70 71 92 89 63 56 64 128 97 71 80 65 81 86 60 98 63 100 121 116 90 90 178 116 93 125 80 64 3166 1140.6200000000 97 3166 52 40 1139.7100000000 1141.6400000000 1.9300000000 71 14077 1.0000000000 1 1 1140.6200000000 100.0000000000 40 100 78.5500000000 False False 63 80 54 98 72 104 85 88 100 97 64 103 74 66 87 53 73 111 103 73 81 78 86 84 66 80 56 76 78 106 90 69 70 72 57 73 62 75 81 54 3167 1146.1300000000 97 3167 7 7 1145.7900000000 1146.2200000000 0.4300000000 72 12643 1.0000000000 1 1 1146.1300000000 100.0000000000 7 100 65.5714285714 False False 71 61 62 66 65 60 74 3168 1162.2800000000 97 3168 30 28 1161.7600000000 1162.5600000000 0.8000000000 78 11407 1.0000000000 1 1 1162.2800000000 100.0000000000 28 100 91.1785714285 False False 56 71 76 73 60 161 84 150 69 62 141 62 68 71 97 81 131 83 80 106 60 126 68 173 58 65 136 85 3169 1167.0500000000 97 3169 41 41 1165.9600000000 1168.6200000000 2.6600000000 80 7939 1.0000000000 7 7 1167.0300000000 100.0000000000 41 100 503.0975609756 False False 487 495 437 503 526 552 558 514 372 542 558 524 512 552 577 407 534 417 520 535 545 400 498 467 536 484 540 485 508 261 463 570 489 624 573 542 502 492 635 514 377 3170 1178.5300000000 97 3170 43 41 1177.8100000000 1179.3600000000 1.5500000000 86 3792 22.0000000000 1 1 1178.5300000000 100.0000000000 41 100 727.8536585365 False False 1360 731 664 694 284 472 1115 200 58 644 366 336 209 893 1445 1785 1186 1816 1555 120 906 794 1039 129 1439 239 864 475 991 133 409 1038 396 1131 1187 389 353 1075 536 125 261 3171 1188.9400000000 97 3171 67 53 1188.1100000000 1189.7900000000 1.6800000000 89 6608 1.0000000000 1 1 1188.9400000000 100.0000000000 53 100 199.7358490566 False False 229 258 188 248 263 162 180 183 126 200 232 126 213 223 261 163 225 174 80 235 210 227 196 269 159 258 145 220 163 162 206 214 244 222 195 263 179 226 248 176 207 220 242 245 180 125 89 122 319 231 125 169 161 3172 1195.2600000000 97 3172 28 23 1194.3400000000 1195.9600000000 1.6200000000 91 4508 1.0000000000 1 1 1195.2600000000 100.0000000000 23 100 73.9565217391 False False 102 90 74 64 71 113 66 61 87 67 72 58 66 61 88 66 69 69 58 64 73 89 73 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane Alkane M000424 101 n- C12H26 InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 112-40-3 ChEBI:28817 C08374 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane A120001 101 C12H26 112-40-3 True False False 1 3173 1200.0000000000 97 3173 55 55 1199.8300000000 1200.1600000000 0.3300000000 93 4641 0.9375000000 10 16 1200.0000000000 1447.8290655385 55 100 4669.6000000000 False False 4835 5034 4312 5183 4824 4416 3825 4681 5093 4922 4281 4674 4355 4970 4497 4871 3977 4541 5460 3566 5102 5075 5035 4599 4971 5060 5440 4738 5080 4630 4201 4759 5359 4368 4829 4714 4759 3981 4549 4713 5116 5003 5266 4632 4634 4247 4630 4939 3352 3638 4717 4923 4767 4575 4110 3174 1219.5600000000 97 3174 32 24 1218.6500000000 1220.3400000000 1.6900000000 102 13328 1.0000000000 1 1 1219.5600000000 100.0000000000 24 100 66.4166666666 False False 82 59 62 52 82 54 69 52 62 68 71 68 68 63 85 61 64 70 53 72 90 61 72 54 3175 1229.7100000000 97 3175 45 38 1228.8900000000 1230.7200000000 1.8300000000 105 11041 1.0000000000 2 2 1229.7400000000 100.0000000000 38 100 83.9210526315 False False 77 80 72 71 129 67 59 96 100 145 66 72 66 61 83 61 71 90 93 68 74 83 67 94 82 68 69 85 65 93 104 59 139 162 56 85 75 102 3176 1232.6800000000 97 3176 15 14 1231.9700000000 1233.4600000000 1.4900000000 107 9640 1.0000000000 1 1 1232.6800000000 100.0000000000 14 100 71.2857142857 False False 55 78 73 87 61 61 67 79 78 72 71 84 73 59 3177 1236.1200000000 97 3177 44 40 1235.7400000000 1236.5000000000 0.7600000000 108 8541 1.0000000000 1 1 1236.1200000000 100.0000000000 40 100 76.9250000000 False False 90 94 71 52 90 72 95 57 75 91 82 83 85 70 77 86 96 83 107 105 74 56 73 62 58 97 93 81 71 57 61 61 90 80 77 65 59 69 61 71 3178 1241.3000000000 97 3178 26 21 1240.4100000000 1242.0900000000 1.6800000000 110 3525 0.2000000000 2 15 1241.5500000000 340.7324365411 21 100 269.9047619047 False False 427 375 391 137 102 77 769 61 565 86 66 190 241 208 538 63 71 73 501 582 145 3179 1246.9600000000 97 3179 45 32 1246.2500000000 1247.9700000000 1.7200000000 113 5881 1.0000000000 1 1 1246.9600000000 100.0000000000 32 100 80.2187500000 False False 65 94 77 68 122 77 66 59 69 90 69 105 59 80 75 76 82 56 63 62 93 126 98 57 78 131 55 98 108 74 66 69 3180 1253.1500000000 97 3180 51 41 1252.6000000000 1253.9200000000 1.3200000000 114 4381 3.0000000000 1 1 1253.1500000000 100.0000000000 41 100 111.0487804878 False False 52 184 84 134 116 86 102 128 78 128 99 110 95 126 106 144 86 128 138 93 104 142 105 93 143 104 67 143 62 136 95 130 101 119 148 87 84 89 163 119 102 3181 1259.5800000000 97 3181 71 55 1258.8300000000 1260.0300000000 1.2000000000 118 14057 1.0000000000 1 1 1259.5800000000 100.0000000000 55 100 133.6545454545 False False 160 127 123 157 123 138 149 118 144 124 131 153 116 150 162 130 131 134 135 111 115 116 113 116 215 168 132 158 151 146 109 130 146 138 132 121 154 135 127 141 120 149 129 113 128 122 88 108 120 168 90 129 129 125 154 3182 1272.4100000000 97 3182 18 14 1271.7900000000 1273.2700000000 1.4800000000 121 12732 1.0000000000 1 1 1272.4100000000 100.0000000000 14 100 70.9285714285 False False 66 61 55 80 69 101 61 59 60 96 65 56 92 72 3183 1296.3100000000 97 3183 45 42 1295.4400000000 1296.9100000000 1.4700000000 130 1988 0.1034482758 18 58 1296.3200000000 4990.2414669872 42 100 1351.1666666666 False False 699 917 6066 370 360 1311 3498 586 331 751 278 6948 150 7275 986 1323 623 2671 896 125 550 281 2539 133 696 102 454 1203 2155 211 127 238 593 276 980 519 4040 3719 690 371 137 571 3184 1309.3400000000 97 3184 12 10 1308.9700000000 1309.8900000000 0.9200000000 136 8969 1.0000000000 1 1 1309.3400000000 100.0000000000 10 100 73.8000000000 False False 63 60 110 59 117 61 59 62 80 67 3185 1322.1100000000 97 3185 34 28 1321.5100000000 1322.6000000000 1.0900000000 142 7917 1.0000000000 1 1 1322.1100000000 100.0000000000 28 100 78.2142857142 False False 66 94 98 94 77 78 99 75 93 86 71 63 61 69 81 57 68 80 87 64 82 78 69 64 74 66 96 100 858f9fa0-263f-48ad-9ec6-c51a118599a1 Itaconic acid Acid (Dicarboxylic) M000455 101 C5H6O4 InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) 97-65-4 ChEBI:30838 C00490 itaconate 38bd9057-f141-47cf-9b95-626069311f16 Itaconic acid (2TMS) A135004 101 C11H22O4Si2 55494-04-7 True False False 1 3186 1337.2700000000 97 3186 54 54 1336.8400000000 1337.6200000000 0.7800000000 147 5143 1.0000000000 2 3 1337.3200000000 105.6993447730 54 100 325.3703703703 False False 295 302 352 532 293 336 263 125 323 355 414 60 374 250 326 327 367 218 336 199 328 311 278 335 486 372 451 345 277 254 320 288 321 320 332 346 580 328 304 391 375 366 473 379 75 369 124 308 337 279 354 317 519 281 3187 1344.9100000000 97 3187 59 52 1344.2700000000 1345.4300000000 1.1600000000 153 4853 1.0000000000 1 1 1344.9100000000 100.0000000000 52 100 285.5384615384 False False 192 239 236 362 281 317 345 84 350 279 502 76 336 74 310 221 295 290 310 104 160 271 258 447 505 396 350 214 267 381 305 203 279 198 308 230 461 291 236 313 281 236 465 370 410 238 286 166 285 253 352 230 3188 1350.2400000000 97 3188 27 23 1349.8100000000 1351.2600000000 1.4500000000 154 4220 0.5454545454 5 11 1350.1100000000 156.1584866442 23 100 110.4347826086 False False 64 112 112 146 74 97 286 296 61 102 56 73 106 66 51 76 74 66 66 88 211 178 79 3189 1370.7300000000 97 3189 49 44 1370.1400000000 1371.4400000000 1.3000000000 162 13433 1.0000000000 1 1 1370.7300000000 100.0000000000 44 100 100.8863636363 False False 71 144 93 91 123 88 58 71 105 139 113 83 95 132 126 102 88 108 123 113 112 95 120 102 99 95 87 69 91 79 60 130 120 139 70 75 79 64 71 131 138 136 105 106 3190 1374.7400000000 97 3190 18 14 1374.2500000000 1375.4400000000 1.1900000000 163 12094 1.0000000000 1 1 1374.7400000000 100.0000000000 14 100 75.5000000000 False False 60 67 62 69 83 124 57 59 66 67 68 70 123 82 3191 1390.1200000000 97 3191 55 40 1389.4500000000 1390.8100000000 1.3600000000 171 9784 1.0000000000 1 1 1390.1200000000 100.0000000000 40 100 84.0000000000 False False 58 163 79 100 73 71 108 113 78 96 74 63 98 72 78 84 71 140 105 72 76 97 76 87 65 71 60 70 100 78 74 61 116 57 69 89 75 58 99 86 3192 1394.6000000000 97 3192 61 50 1393.8500000000 1395.0100000000 1.1600000000 174 8350 1.0000000000 1 1 1394.6000000000 100.0000000000 50 100 126.2600000000 False False 129 141 137 173 95 137 123 125 94 145 138 93 126 112 140 68 138 112 117 111 114 146 124 138 188 118 121 104 140 105 156 113 118 166 118 124 130 124 125 131 131 126 95 131 109 130 152 120 162 100 3193 1400.3900000000 97 3193 49 39 1399.9100000000 1400.8100000000 0.9000000000 178 7191 1.0000000000 1 1 1400.3900000000 100.0000000000 39 100 82.8974358974 False False 77 97 81 76 80 72 105 65 65 73 91 80 85 89 84 85 100 62 96 72 77 78 86 58 90 91 111 90 77 61 100 91 69 63 99 97 101 71 88 3194 1405.7600000000 97 3194 49 48 1405.5200000000 1406.2600000000 0.7400000000 180 4929 18.0000000000 1 1 1405.7600000000 100.0000000000 48 100 372.9375000000 False False 253 419 265 332 384 322 437 488 258 227 483 487 505 248 154 558 341 589 608 414 259 707 297 394 421 430 312 670 379 445 276 291 193 212 337 457 315 383 232 512 218 394 500 180 439 237 243 396 3195 1418.4400000000 97 3195 68 51 1418.0600000000 1419.0700000000 1.0100000000 187 15144 1.0000000000 1 1 1418.4400000000 100.0000000000 51 100 98.1568627450 False False 95 116 92 96 109 125 139 108 74 64 103 58 103 113 77 134 74 102 97 119 97 106 97 64 83 77 101 90 118 70 111 93 118 71 83 128 111 71 107 93 107 96 90 120 93 116 100 108 95 96 98 3196 1428.4300000000 97 3196 57 44 1427.7600000000 1429.0000000000 1.2400000000 192 13827 1.0000000000 1 1 1428.4300000000 100.0000000000 44 100 74.6363636363 False False 72 75 77 96 60 114 89 74 76 54 72 74 87 105 59 86 86 70 85 64 59 64 69 65 70 73 67 81 71 86 76 65 68 76 52 60 71 89 84 80 87 57 74 65 3197 1441.9400000000 97 3197 49 36 1441.3000000000 1442.4800000000 1.1800000000 196 12596 1.0000000000 1 1 1441.9400000000 100.0000000000 36 100 69.8611111111 False False 72 78 65 62 68 68 76 67 74 63 91 59 61 87 61 59 72 58 69 82 68 86 93 88 76 58 72 66 51 62 66 67 53 85 57 75 3198 1447.2600000000 97 3198 54 42 1446.7500000000 1447.9100000000 1.1600000000 198 11531 1.0000000000 1 1 1447.2600000000 100.0000000000 42 100 93.0714285714 False False 121 89 88 125 115 86 92 120 99 87 79 114 101 103 64 66 130 109 71 118 61 69 91 76 87 85 57 96 141 92 102 78 95 97 88 63 67 64 124 90 110 99 3199 1452.0500000000 97 3199 67 55 1451.4300000000 1452.5700000000 1.1400000000 201 5798 2.0000000000 2 2 1452.0500000000 100.0000000000 55 100 137.1272727272 False False 147 151 139 154 126 144 146 110 144 124 126 130 124 155 176 143 145 118 93 167 135 145 132 141 134 124 146 132 147 138 139 146 132 136 140 144 168 147 140 126 143 141 164 92 146 143 121 126 156 148 136 142 136 76 118 3200 1455.4900000000 97 3200 57 51 1455.0600000000 1456.0900000000 1.0300000000 202 7619 1.0000000000 1 1 1455.4900000000 100.0000000000 51 100 123.0588235294 False False 128 139 159 127 101 139 149 114 134 77 138 121 120 131 108 125 105 142 109 140 157 118 155 135 120 136 108 151 130 121 79 119 112 121 121 132 86 147 100 153 58 106 111 77 152 127 148 147 106 116 121 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 3201 1462.9800000000 97 3201 48 48 1462.7500000000 1463.4000000000 0.6500000000 206 1008 0.8933333333 52 75 1462.9400000000 657.2746395067 48 100 1828.1875000000 False False 1097 2393 2084 1522 2121 1909 1933 2157 1343 2361 2417 1516 1792 1640 1732 3062 1512 1935 2550 3209 1927 3572 1820 1445 1499 2645 1864 1394 1320 1315 1554 863 1509 1246 1341 1854 1500 1653 1717 2832 1252 1702 2130 1033 2372 1455 1239 1415 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 3202 1475.7800000000 97 3202 51 49 1475.1800000000 1476.5800000000 1.4000000000 211 619 0.8965517241 84 87 1475.7400000000 125.0612998962 49 100 547.5714285714 False False 173 361 222 413 460 489 258 276 499 1777 365 89 321 317 735 1864 445 217 348 202 343 1832 318 664 489 299 213 683 285 430 116 455 98 1628 678 476 273 427 169 1733 335 1182 351 451 205 378 573 1522 394 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- Alkane M000535 101 n- C15H32 InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3 629-62-9 ChEBI:28897 C08388 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- A150001 101 C15H32 629-62-9 True False False 1 3203 1500.0000000000 97 3203 55 55 1499.8900000000 1500.1200000000 0.2300000000 221 4644 0.9545454545 7 22 1500.0000000000 2579.6371926816 55 100 10897.5090909091 False False 10941 11070 11434 11996 10361 11060 10996 8215 11116 9371 10682 12027 7984 11540 9608 12045 11390 10681 13014 11684 10177 11007 10657 10520 11234 13049 11983 11713 11510 10058 10124 11367 11496 11191 10301 11559 11714 11804 11569 10700 10804 11139 11075 11387 11285 8392 10097 9014 10936 10913 10367 11196 11333 10957 9520 3204 1521.8600000000 97 3204 55 44 1520.5900000000 1522.5300000000 1.9400000000 232 14080 1.0000000000 1 1 1521.8600000000 100.0000000000 44 100 166.5681818181 False False 100 126 234 111 147 149 135 139 213 148 146 160 181 322 198 99 101 284 116 228 131 157 154 210 152 171 64 280 226 206 123 173 139 202 142 80 223 187 175 93 119 183 254 148 3205 1527.7600000000 97 3205 55 47 1526.9300000000 1528.2700000000 1.3400000000 234 4161 1.4000000000 4 5 1527.7200000000 110.7329523085 47 100 263.3829787234 False False 115 224 60 378 328 230 125 235 353 500 180 233 69 462 622 67 88 94 257 447 302 438 197 292 149 316 161 416 106 305 113 129 391 461 215 342 159 547 334 257 127 88 136 261 317 545 208 3206 1552.4400000000 97 3206 56 48 1551.7700000000 1552.9200000000 1.1500000000 248 3988 2.0000000000 1 1 1552.4400000000 100.0000000000 48 100 152.4166666666 False False 149 288 173 142 170 126 168 151 104 164 177 132 122 146 106 207 249 184 202 182 151 200 128 175 128 150 138 182 130 170 152 128 128 82 134 146 82 144 134 169 109 217 203 105 119 135 114 121 3207 1570.4100000000 97 3207 48 48 1570.0800000000 1570.8900000000 0.8100000000 256 77 2.0000000000 1 1 1570.4100000000 100.0000000000 48 100 1022.5000000000 False False 431 1281 851 593 669 1109 944 1467 662 540 954 812 1406 820 1198 2212 655 2692 1975 1262 1091 1642 904 625 1355 1334 742 2415 1110 941 668 803 615 720 809 1230 997 965 819 1214 443 1061 872 417 652 716 590 797 3208 1583.5900000000 97 3208 31 28 1582.9100000000 1583.9800000000 1.0700000000 262 2562 1.4444444444 5 9 1583.5000000000 257.7771355191 28 100 375.7500000000 False False 307 575 293 570 524 116 70 181 367 619 880 522 424 519 677 63 93 374 123 610 105 152 333 158 701 340 574 251 3209 1586.7200000000 97 3209 23 19 1585.9500000000 1587.1000000000 1.1500000000 263 6363 1.0000000000 1 1 1586.7200000000 100.0000000000 19 100 112.3684210526 False False 109 297 213 68 84 83 124 69 104 128 86 65 84 83 206 65 56 100 111 3210 1594.3000000000 97 3210 44 34 1593.7900000000 1595.0300000000 1.2400000000 269 4756 1.0000000000 1 1 1594.3000000000 100.0000000000 34 100 142.2941176470 False False 133 190 195 71 88 155 129 214 117 147 143 161 283 81 152 133 146 192 118 135 168 82 77 200 77 98 90 103 59 182 272 152 241 54 3211 1599.3500000000 97 3211 52 37 1598.6800000000 1600.1300000000 1.4500000000 272 14435 1.0000000000 1 1 1599.3500000000 100.0000000000 37 100 99.5135135135 False False 109 127 89 89 114 102 87 77 89 100 96 72 97 74 82 113 82 111 88 84 93 140 70 114 76 147 146 84 111 155 93 77 104 52 107 138 93 3212 1612.2600000000 97 3212 50 47 1611.6200000000 1612.6900000000 1.0700000000 276 369 12.0000000000 1 1 1612.2600000000 100.0000000000 47 100 245.8936170212 False False 167 295 223 101 309 361 281 132 191 296 216 521 192 141 566 128 118 89 336 394 137 281 282 155 232 313 162 127 64 298 105 663 282 130 230 239 219 153 157 296 511 414 83 168 388 192 219 3213 1631.5700000000 97 3213 41 29 1630.7800000000 1632.6000000000 1.8200000000 284 3050 3.0000000000 1 1 1631.5700000000 100.0000000000 29 100 118.6551724137 False False 121 89 95 192 83 169 170 113 64 109 109 113 77 84 62 80 116 79 131 101 107 111 147 126 188 266 81 112 146 3214 1644.8500000000 97 3214 49 42 1644.2200000000 1645.4300000000 1.2100000000 289 826 4.0000000000 1 1 1644.8500000000 100.0000000000 42 100 150.6904761904 False False 191 239 116 81 137 167 206 82 62 71 149 125 153 79 222 230 215 218 301 60 145 53 167 115 218 77 159 99 182 173 156 68 188 107 210 165 223 130 190 216 99 85 3215 1665.0900000000 97 3215 52 45 1664.4100000000 1665.6200000000 1.2100000000 296 2418 2.0000000000 2 3 1665.0900000000 114.5047774546 45 100 200.4000000000 False False 55 91 412 202 178 281 174 159 149 147 199 182 271 181 235 311 77 97 95 207 257 120 350 352 159 202 298 91 66 299 351 244 177 189 201 170 164 156 207 298 182 141 290 222 129 3216 1698.8000000000 97 3216 26 23 1698.0100000000 1699.2300000000 1.2200000000 315 3199 3.0000000000 1 1 1698.8000000000 100.0000000000 23 100 77.6956521739 False False 95 190 81 59 60 73 116 70 58 61 61 65 52 61 57 134 84 58 61 67 66 63 95 3217 1707.7300000000 97 3217 53 53 1707.5200000000 1708.0200000000 0.5000000000 319 3492 6.0000000000 1 1 1707.7300000000 100.0000000000 53 100 429.7358490566 False False 456 661 508 430 407 370 481 245 524 224 356 484 191 525 496 479 444 434 499 281 476 554 462 290 429 552 469 466 404 436 462 509 410 468 453 516 417 334 435 464 393 427 388 474 243 316 456 483 430 408 465 409 383 3218 1713.4400000000 97 3218 55 55 1713.2200000000 1713.7600000000 0.5400000000 321 13057 1.0000000000 1 2 1713.5200000000 434.8260692001 55 100 1142.4909090909 False False 1294 1032 1342 1279 1052 1340 914 641 1308 1285 985 1010 694 1282 809 1286 1329 989 1475 1090 1021 1349 1245 1054 1207 1315 1325 1354 1473 1000 828 1340 1265 1093 1058 1291 1349 1225 1228 1081 1266 1271 1356 961 926 1333 742 769 970 1098 944 1287 1340 1133 904 3219 1729.3500000000 97 3219 13 10 1728.9000000000 1729.8600000000 0.9600000000 328 13919 1.0000000000 1 1 1729.3500000000 100.0000000000 10 100 62.1000000000 False False 70 52 67 53 54 69 62 54 62 78 3220 1737.6500000000 97 3220 60 48 1737.0900000000 1738.1800000000 1.0900000000 331 12630 1.0000000000 1 1 1737.6500000000 100.0000000000 48 100 142.9375000000 False False 89 174 261 164 167 160 114 80 186 223 168 101 76 148 261 109 170 111 81 97 230 104 263 160 130 134 165 86 139 103 121 71 172 114 130 105 148 79 214 96 198 73 138 145 141 158 138 166 3221 1745.5700000000 97 3221 25 23 1745.2800000000 1746.0000000000 0.7200000000 333 2225 0.2500000000 19 20 1745.4800000000 132.3770445489 23 100 87.6521739130 False False 82 80 61 96 88 92 84 75 80 172 114 90 67 54 129 101 105 65 64 80 72 75 90 3222 1752.8400000000 97 3222 14 14 1752.1000000000 1753.3500000000 1.2500000000 335 10182 1.0000000000 1 1 1752.8400000000 100.0000000000 14 100 92.1428571428 False False 60 163 62 82 66 57 107 86 253 68 75 58 98 55 3223 1759.4300000000 97 3223 12 12 1759.2600000000 1759.7900000000 0.5300000000 338 7745 1.0000000000 2 2 1759.4300000000 100.0000000000 12 100 75.7500000000 False False 85 64 59 73 65 172 56 66 61 72 60 76 3224 1765.5200000000 97 3224 8 8 1765.1600000000 1765.6700000000 0.5100000000 339 6238 1.0000000000 1 1 1765.5200000000 100.0000000000 8 100 60.0000000000 False False 65 59 58 51 55 52 71 69 3225 1789.5200000000 97 3225 37 31 1788.7400000000 1790.3200000000 1.5800000000 345 4384 1.0000000000 1 1 1789.5200000000 100.0000000000 31 100 73.4516129032 False False 73 74 60 64 66 65 78 64 115 73 76 65 120 62 76 62 58 66 82 73 84 94 70 75 64 70 55 80 61 91 61 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- Alkane M000539 101 n- C18H38 InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 593-45-3 ChEBI:32926 C19641 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- A180008 101 C18H38 593-45-3 True False False 1 3226 1800.0000000000 97 3226 55 55 1799.8200000000 1800.1500000000 0.3300000000 347 5030 1.0000000000 6 23 1800.0000000000 1461.9542051422 55 100 19728.0545454545 False False 21223 21380 19003 22994 17474 18939 20270 15559 21317 18501 17074 18174 14865 21355 19312 22088 21828 19507 18581 21517 20902 20648 20225 20265 20751 19499 22379 21608 20197 17882 17277 20857 22184 20499 18961 20457 23474 19397 20542 19758 21187 21323 20941 16889 20135 17686 15531 16313 21189 20484 20043 19818 19761 19061 15959 3227 1803.2900000000 97 3227 35 34 1802.5500000000 1803.7700000000 1.2200000000 347 13267 1.0000000000 1 1 1803.2900000000 100.0000000000 34 100 790.4411764705 False False 1170 485 223 145 1748 2758 550 178 363 2227 123 2989 90 77 189 4288 334 429 1554 373 457 96 104 78 1597 111 102 2123 432 139 573 171 390 209 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 3228 1811.5800000000 97 3228 48 48 1811.3300000000 1812.4900000000 1.1600000000 348 162 0.9237288135 75 118 1811.6000000000 475.3260215143 48 100 3737.7083333333 False False 3484 3485 3680 3413 3610 3248 3447 3484 4003 4830 3545 3291 3555 3868 5270 3516 3630 3601 3611 3577 5263 3643 4174 3624 3248 3343 3907 3434 3417 3457 3382 3538 4624 3875 3979 3522 3574 3565 4841 3664 4103 3237 3587 3590 3560 4112 4068 2931 3229 1815.5200000000 97 3229 41 41 1813.9700000000 1816.7600000000 2.7900000000 348 169 2.9090909090 5 11 1815.5200000000 243.7638635133 41 100 2850.5121951219 False False 3035 544 3570 2748 2609 2424 2904 3591 2743 2966 2673 3341 2131 3639 3594 3762 3698 3618 3556 3100 2919 2776 3348 2331 3591 1027 3138 2594 3050 2426 2572 3015 1558 3287 3429 2844 2890 3149 3131 2974 576 3230 1839.8300000000 97 3230 47 47 1839.3600000000 1840.1900000000 0.8300000000 358 1917 11.3333333333 1 3 1839.8200000000 248.4149221611 47 100 666.3829787234 False False 493 621 498 601 833 684 617 283 586 1088 782 950 748 659 806 660 726 735 531 523 914 807 1138 491 595 760 797 663 697 713 330 443 506 749 886 804 487 371 778 359 755 876 178 800 1004 426 569 3231 1848.6600000000 97 3231 31 26 1848.0800000000 1849.2700000000 1.1900000000 362 2182 19.0000000000 1 1 1848.6600000000 100.0000000000 26 100 121.7307692307 False False 122 319 122 59 78 117 90 104 541 132 61 144 69 66 71 62 90 107 126 132 136 70 125 85 77 60 3232 1854.6400000000 97 3232 50 48 1854.0200000000 1855.1000000000 1.0800000000 365 2312 5.0000000000 1 2 1854.6800000000 144.9066520905 48 100 262.3333333333 False False 308 582 315 259 238 252 304 315 159 161 338 258 335 242 188 350 209 377 324 167 171 385 245 267 264 272 260 302 198 308 304 262 176 315 217 293 248 307 138 279 89 303 299 267 212 232 163 135 3233 1870.1400000000 97 3233 59 45 1869.6000000000 1870.8300000000 1.2300000000 371 15062 1.0000000000 1 1 1870.1400000000 100.0000000000 45 100 95.7111111111 False False 92 110 123 118 71 110 66 135 62 109 100 115 153 119 110 97 86 76 107 89 114 80 104 82 82 98 92 71 111 64 102 100 93 105 96 90 117 60 63 115 115 56 104 67 78 3234 1874.8600000000 97 3234 58 48 1874.2600000000 1875.6000000000 1.3400000000 372 744 2.7500000000 4 4 1874.6600000000 100.0000000000 48 100 260.2708333333 False False 434 862 365 140 143 154 138 232 78 210 146 99 206 198 191 213 1434 801 160 160 301 173 179 319 87 145 188 629 61 419 136 362 332 131 145 205 135 138 250 151 162 208 119 379 151 203 246 175 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane Alkane M000543 101 n- C19H40 InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 ChEBI:32927 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane A190001 101 C19H40 True False False 1 3235 1900.0000000000 97 3235 55 55 1899.8700000000 1900.1500000000 0.2800000000 382 5279 1.0000000000 6 34 1900.0000000000 1699.5310883949 55 100 23816.0000000000 False False 26113 26076 23716 26553 22061 24633 23109 16127 25108 21054 22108 24630 15527 25457 21480 26351 25852 24330 25249 24844 23594 25973 25906 24114 25187 26731 25628 26550 24767 20330 20284 26323 26018 24291 23439 24470 27669 24590 23979 23670 26285 24630 25246 23073 24217 20169 19828 17460 23729 23636 24958 23870 25511 23482 19895 3236 1908.3600000000 97 3236 26 22 1907.7600000000 1908.8800000000 1.1200000000 385 11549 1.0000000000 1 2 1907.7800000000 100.0000000000 22 100 180.3636363636 False False 371 758 221 73 132 85 71 66 62 65 395 92 82 107 69 160 254 397 64 131 58 255 3237 1914.2000000000 97 3237 31 24 1913.2400000000 1915.2300000000 1.9900000000 386 2270 0.8000000000 2 5 1914.4900000000 232.8513398908 24 100 174.0416666666 False False 341 93 83 644 101 280 114 158 53 342 85 67 380 95 265 366 54 85 71 102 75 88 145 90 3238 1929.6200000000 97 3238 83 47 1928.2500000000 1930.6900000000 2.4400000000 391 7690 1.0000000000 2 2 1929.6300000000 100.0000000000 47 100 124.3617021276 False False 107 174 95 96 122 94 142 79 94 183 146 85 141 157 153 141 100 77 102 252 142 139 150 148 113 82 120 115 154 137 141 65 112 75 167 129 125 77 122 104 126 87 152 115 158 117 133 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 3239 1939.8700000000 97 3239 48 48 1939.1700000000 1940.5900000000 1.4200000000 397 1378 0.7956204379 95 137 1939.9200000000 469.3204830592 48 100 2374.2708333333 False False 2880 4113 2199 1860 2191 2207 3081 3509 1188 831 2485 2384 3284 1756 659 4299 2087 3980 4029 4683 834 4031 1288 2660 2851 3880 1618 4020 1753 2281 1753 2498 701 1633 1829 3254 1790 3413 644 3826 523 2187 2480 2268 2565 1467 517 1696 3240 1945.9800000000 97 3240 52 45 1945.3300000000 1946.6000000000 1.2700000000 399 394 0.2978723404 14 47 1946.0800000000 1677.9292367544 45 100 413.6000000000 False False 1565 3618 857 162 135 190 348 389 80 76 292 257 257 115 101 1352 170 145 130 442 88 529 117 262 98 399 133 1184 179 1311 113 132 105 335 145 325 103 63 277 161 1304 218 157 59 134 810f139f-c57e-4df1-916a-a320ad0daf4d Hexadecan-1-ol Alcohol (Mono, Primary) M000743 101 no C16H34O InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3 36653-82-4 ChEBI:16125 C00823 8b2227d6-15c0-475d-bd9f-e53b771e34bd Hexadecan-1-ol, n- (1TMS) A193005 101 C19H42OSi True False False 1 3241 1954.6900000000 97 3241 56 55 1954.3400000000 1955.1000000000 0.7600000000 400 4976 0.6666666666 3 6 1954.6800000000 320.8524375053 55 100 850.4909090909 False False 938 913 879 776 900 986 897 396 1012 731 562 823 358 792 420 899 918 889 951 842 512 1045 910 795 764 881 948 2081 997 827 975 881 725 952 957 946 979 797 589 818 1078 977 905 806 966 641 791 348 1089 800 551 1143 973 682 766 3242 1977.1800000000 97 3242 49 48 1976.5200000000 1977.7500000000 1.2300000000 407 144 13.5000000000 2 2 1977.1400000000 100.0000000000 48 100 262.4791666666 False False 182 365 235 276 231 280 250 229 214 328 295 246 327 244 298 367 240 275 256 144 352 327 295 324 233 258 309 323 278 215 217 152 265 263 288 273 273 212 305 324 171 293 274 182 260 282 204 165 3243 1986.7000000000 97 3243 13 9 1986.2000000000 1987.4600000000 1.2600000000 411 12117 1.0000000000 1 1 1986.7000000000 100.0000000000 9 100 74.8888888888 False False 112 52 67 67 113 58 76 63 66 3244 1997.4400000000 97 3244 48 48 1996.8000000000 1998.0200000000 1.2200000000 413 528 40.0000000000 2 2 1997.4000000000 100.0000000000 48 100 477.4583333333 False False 794 1521 916 305 374 415 550 543 204 402 611 423 416 294 416 555 950 543 451 180 418 755 409 584 339 451 391 620 489 478 405 417 367 290 317 430 327 364 410 539 200 435 511 786 385 371 289 278 ba71c79b-c9b1-451a-a5be-b480b5cc7d0c Palmitic acid Acid (Fatty acid trimethylsilyl ester) M000483 101 n- C16H32O2 InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) 57-10-3 CHEBI:15756 C00249 palmitic acid e8976ad5-04d7-4c42-8897-efcb2ca0a171 Hexadecanoic acid (1TMS) A205001 101 C19H40O2Si True False False 1 3245 2044.1900000000 97 3245 55 55 2043.8300000000 2044.7500000000 0.9200000000 429 3725 0.4666666666 11 15 2044.2300000000 605.2737177856 55 100 423.3818181818 False False 368 347 396 435 372 398 401 340 360 469 412 398 302 361 372 344 418 388 535 342 396 358 378 371 417 474 356 1894 315 380 388 414 389 398 311 394 442 432 449 415 354 323 414 462 397 568 483 340 401 379 365 394 387 463 427 3246 2070.8100000000 97 3246 48 48 2070.2900000000 2071.1500000000 0.8600000000 438 2804 0.8369565217 67 92 2070.8100000000 212.8655647969 48 100 481.2500000000 False False 451 868 478 523 477 495 583 537 374 434 524 421 523 519 354 631 520 546 552 565 337 541 531 611 417 510 518 564 507 342 473 465 324 409 442 447 454 461 339 688 283 540 467 417 473 409 336 420 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 3247 2078.5800000000 97 3247 48 48 2077.8700000000 2079.0500000000 1.1800000000 441 3994 0.8066298342 107 181 2078.5000000000 490.5838683167 48 100 1853.0833333333 False False 1032 2281 913 1728 1800 1872 2530 2072 1809 1583 1762 1861 2491 1980 1344 2778 949 2511 2333 2541 1569 2412 1770 2205 2255 2206 1743 3076 1742 1278 1760 981 1370 1664 2119 2213 2006 1892 1378 2682 980 2008 1771 961 1890 1724 1167 1956 3248 2089.8700000000 97 3248 52 48 2089.3600000000 2090.2400000000 0.8800000000 445 15002 1.0000000000 1 1 2089.8700000000 100.0000000000 48 100 222.8750000000 False False 331 659 326 212 138 250 225 229 105 210 276 190 233 214 230 235 382 244 241 148 217 228 226 219 185 202 224 210 135 268 141 316 173 192 177 187 210 145 248 233 137 220 248 127 179 222 168 183 3249 2130.2500000000 97 3249 52 48 2129.6400000000 2130.6600000000 1.0200000000 456 2659 31.0000000000 1 1 2130.2500000000 100.0000000000 48 100 241.0208333333 False False 280 249 249 237 229 238 235 246 238 220 260 259 239 235 226 265 280 260 246 278 227 280 268 232 209 244 259 258 274 212 255 288 209 218 240 240 257 251 233 267 164 226 237 194 239 220 187 212 3250 2136.8100000000 97 3250 48 48 2136.2400000000 2137.4000000000 1.1600000000 457 1624 0.9180327868 40 61 2136.8000000000 252.3611088270 48 100 11867.5416666667 False False 11936 8020 12135 12832 12460 12839 11906 12356 12060 12994 11898 13181 11304 11945 12498 10782 11774 12069 11472 11172 12225 11876 12163 10512 11704 11781 11485 12134 12406 11051 13306 12268 11916 12601 12621 13077 12962 12348 11927 10523 8171 12008 11042 11027 13219 12432 11517 11707 3251 2138.1900000000 97 3251 8 8 2138.0300000000 2138.5500000000 0.5200000000 458 4916 2.0000000000 1 1 2138.1900000000 100.0000000000 8 100 9308.5000000000 False False 8622 10452 10027 8448 10177 7732 10859 8151 3252 2150.3400000000 97 3252 57 55 2149.8000000000 2150.9000000000 1.1000000000 462 7911 0.6666666666 2 3 2150.4100000000 570.7001442205 55 100 307.6363636363 False False 308 224 393 246 353 357 309 140 351 257 189 274 117 191 230 375 305 241 288 235 165 401 286 305 226 320 272 1629 334 262 320 228 238 302 305 231 315 255 296 263 392 415 342 258 327 281 300 169 339 278 201 413 361 235 273 3253 2187.5800000000 97 3253 74 54 2186.5600000000 2188.4700000000 1.9100000000 470 7636 1.0000000000 1 1 2187.5800000000 100.0000000000 54 100 140.4259259259 False False 149 218 118 180 125 77 151 118 115 143 167 73 136 207 152 125 173 107 232 231 132 104 189 130 106 163 207 105 92 97 152 128 221 154 109 157 117 98 139 148 140 123 168 171 121 105 86 194 112 194 92 148 110 74 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 3254 2200.0000000000 97 3254 55 55 2199.8500000000 2200.1100000000 0.2600000000 475 2785 0.9333333333 5 45 2200.0000000000 5133.5799582963 55 100 28995.2727272727 False False 31137 27534 29833 31918 26664 30818 28876 19061 30887 25527 27853 28996 17858 32766 26604 32350 31741 28730 30794 30287 27967 30392 31395 30592 29719 30876 32652 33242 29981 24787 25126 32666 32922 30906 27615 30797 34021 30604 29912 28634 31158 30920 30046 28847 27974 23819 23512 21490 29096 30759 28978 27645 31110 30050 24296 cd7993ea-ad14-452a-a907-33376cc98790 Stearic acid Acid (Fatty acid trimethylsilyl ester) M000485 101 n- C18H36O2 InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) 57-11-4 ChEBI:28842 C01530 stearic acid f634c736-39e8-4323-8155-fa3cc26ac9e3 Octadecanoic acid (1TMS) A225002 101 C21H44O2Si True False False 1 3255 2241.3500000000 97 3255 55 55 2240.2100000000 2242.2300000000 2.0200000000 483 3269 1.0000000000 9 11 2240.9800000000 160.6058960805 55 100 891.6363636363 False False 634 925 767 956 977 706 849 736 707 863 1054 1220 723 800 923 796 867 1136 1042 916 964 571 743 982 745 972 660 1791 719 935 752 794 719 1108 916 826 810 981 899 1053 696 814 702 1284 940 886 1161 770 975 1028 871 858 768 800 950 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 3256 2278.2500000000 97 3256 49 49 2277.5900000000 2278.8500000000 1.2600000000 492 1494 0.8173913043 41 115 2278.2100000000 1483.4400816491 49 100 8790.5510204081 False False 7642 9137 9144 9069 8903 8667 9398 9202 8435 8871 9817 8659 9826 9508 7967 10338 9595 10281 9489 9824 8108 10995 9316 10534 8914 9586 9758 10552 9202 6787 9585 7313 7597 9358 8717 9468 9381 9265 7470 9957 5695 60 8622 9911 6741 9155 8647 7268 9003 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 3257 2283.7800000000 97 3257 48 48 2283.2900000000 2284.5300000000 1.2400000000 493 2494 0.6338028169 47 71 2283.7700000000 293.0349098088 48 100 892.4375000000 False False 774 1435 761 858 971 911 1061 916 797 820 1065 858 841 687 694 1228 942 1127 1054 1377 701 1003 935 1164 856 967 911 977 910 552 863 754 775 869 600 863 984 768 727 1200 416 1027 948 621 881 1004 661 723 3258 2293.6600000000 97 3258 31 21 2292.7100000000 2294.6100000000 1.9000000000 499 11913 1.0000000000 1 1 2293.6600000000 100.0000000000 21 100 82.4285714285 False False 80 75 97 60 77 85 88 92 115 57 111 98 65 89 82 79 58 87 97 61 78 cdf15815-3903-4fe0-9548-093eea1d517f NA A234001 101 True False False 1 3259 2326.3700000000 97 3259 32 28 2325.7200000000 2327.0200000000 1.3000000000 505 0 0.6296296296 26 27 2326.4900000000 125.7790603612 28 100 152.6785714285 False False 134 105 55 115 335 223 130 85 391 190 169 63 58 273 83 97 79 283 82 156 137 62 337 76 70 138 63 286 3260 2351.2400000000 97 3260 50 48 2350.3300000000 2351.7100000000 1.3800000000 514 9544 1.0000000000 1 1 2351.2400000000 100.0000000000 48 100 541.2916666666 False False 777 1845 853 512 456 602 577 530 239 413 506 546 650 424 257 716 980 620 633 396 356 641 361 834 445 568 522 601 360 647 330 968 443 387 439 417 401 542 345 634 227 536 399 588 343 522 260 334 3261 2402.9300000000 97 3261 91 50 2400.8900000000 2404.4100000000 3.5200000000 525 8255 1.0000000000 1 1 2402.9300000000 100.0000000000 50 100 117.5200000000 False False 144 117 107 111 124 64 103 91 74 83 117 181 117 178 138 76 106 107 131 148 115 128 155 139 127 140 78 60 150 91 172 96 159 86 113 109 173 92 110 95 152 142 78 80 181 102 165 133 64 74 3262 2547.8900000000 97 3262 53 39 2546.6200000000 2548.8500000000 2.2300000000 555 5332 1.0000000000 1 1 2547.8900000000 100.0000000000 39 100 112.9743589743 False False 89 77 150 120 126 142 70 115 82 135 155 145 173 112 151 185 71 72 73 97 125 143 85 87 118 151 130 74 89 108 113 133 77 90 70 114 111 162 86 3263 2556.9600000000 97 3263 27 21 2556.4800000000 2558.1100000000 1.6300000000 557 14820 1.0000000000 1 1 2556.9600000000 100.0000000000 21 100 68.4761904761 False False 88 66 54 68 83 63 53 67 65 58 74 70 62 91 62 56 62 70 70 82 74 3264 2601.8900000000 97 3264 64 55 2601.2500000000 2602.6800000000 1.4300000000 566 13680 1.0000000000 1 1 2601.8900000000 100.0000000000 55 100 144.5636363636 False False 126 118 190 188 147 164 124 81 136 129 131 164 74 154 126 186 186 126 214 97 69 174 156 107 161 190 188 190 186 115 109 188 109 140 121 138 192 134 169 128 184 169 164 116 165 169 125 102 127 80 123 126 181 178 117 3265 2616.6300000000 97 3265 47 47 2615.9800000000 2617.0900000000 1.1100000000 569 1229 70.0000000000 1 1 2616.6300000000 100.0000000000 47 100 5816.1276595744 False False 5824 5463 6022 5214 6256 5195 5372 5739 5994 6868 5068 5888 5781 5503 7809 5577 5962 5774 5488 5753 6951 5734 5866 5648 5280 5372 6009 5765 6257 5788 5391 6050 6612 5907 5102 5598 5164 5694 6827 5560 5402 5355 5938 6115 5393 6909 5121 3266 2620.2000000000 97 3266 28 27 2619.1700000000 2620.9600000000 1.7900000000 569 1215 7.0000000000 1 1 2620.2000000000 100.0000000000 27 100 3441.6296296296 False False 788 1170 4276 4027 1455 4010 5632 4094 3346 1962 7209 853 6000 3661 3355 4170 2149 5587 3579 1276 4445 5382 1962 2999 1881 5919 1737 3267 2621.6400000000 97 3267 16 16 2621.3400000000 2622.4700000000 1.1300000000 569 1110 0.8181818181 22 44 2621.6300000000 641.8881747122 16 100 5076.1250000000 False False 5139 5119 4878 5031 4983 4761 5570 5560 5508 3707 4957 4937 5091 5743 5086 5148 3268 2648.8700000000 97 3268 40 28 2647.6100000000 2649.6700000000 2.0600000000 578 7592 1.0000000000 1 1 2648.8700000000 100.0000000000 28 100 80.0000000000 False False 64 91 89 92 92 80 61 108 53 80 92 81 78 70 77 99 58 63 80 84 91 88 97 58 80 65 67 102 3269 2657.3600000000 97 3269 60 46 2656.3800000000 2658.6000000000 2.2200000000 580 3427 1.0000000000 4 4 2657.2700000000 100.0000000000 46 100 115.7391304347 False False 127 205 109 137 140 144 140 74 75 145 100 102 86 112 91 178 136 103 160 100 128 81 98 95 147 93 109 58 119 141 136 126 83 101 123 70 125 79 109 130 98 121 205 103 104 78 3270 2684.4500000000 97 3270 53 39 2683.7000000000 2685.3100000000 1.6100000000 588 4271 1.0000000000 1 1 2684.4500000000 100.0000000000 39 100 93.0256410256 False False 102 125 98 88 80 94 81 65 85 103 118 87 57 113 90 156 106 81 116 109 64 114 86 91 95 68 104 104 98 90 78 74 72 104 55 69 136 92 80 3271 2697.6500000000 97 3271 55 44 2696.9600000000 2698.5600000000 1.6000000000 593 14409 1.0000000000 1 1 2697.6500000000 100.0000000000 44 100 147.0000000000 False False 81 66 84 97 92 125 234 99 139 157 102 167 132 188 199 238 217 168 122 248 117 156 118 149 157 236 113 81 139 136 167 146 164 136 184 219 180 97 79 90 177 127 196 149 3272 2719.9100000000 97 3272 63 43 2718.4900000000 2721.0500000000 2.5600000000 598 972 0.3571428571 12 14 2719.9000000000 197.4859870050 43 100 102.6279069767 False False 76 150 115 98 129 127 132 85 80 120 96 105 107 68 129 108 78 106 92 111 110 120 169 92 103 88 96 67 78 79 87 120 106 84 70 134 57 101 110 116 96 85 133 3273 2731.2900000000 97 3273 39 28 2730.3600000000 2732.1900000000 1.8300000000 600 12004 1.0000000000 1 1 2731.2900000000 100.0000000000 28 100 90.5000000000 False False 80 137 103 68 79 102 110 73 92 105 81 116 67 129 63 91 119 53 95 79 80 83 70 68 157 90 80 64 3274 2786.2900000000 97 3274 60 55 2785.5300000000 2787.0600000000 1.5300000000 615 613 0.5714285714 6 7 2786.3400000000 108.3254134888 55 100 354.4363636363 False False 404 231 412 402 317 420 347 191 449 516 363 320 177 398 239 369 400 345 572 269 204 424 346 301 407 454 395 367 405 284 275 403 315 325 394 338 399 425 386 317 393 388 464 347 253 548 277 183 295 309 324 410 396 336 266 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- Alkane M000563 101 n- C28H58 InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 630-02-4 ChEBI:32943 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- A280001 101 C28H58 630-02-4 True False False 1 3275 2800.0000000000 97 3275 55 55 2799.6400000000 2800.4300000000 0.7900000000 617 4134 0.8214285714 5 28 2800.0000000000 1403.3674023101 55 100 14179.4909090909 False False 16737 11998 16793 15845 12205 15082 13138 8712 16412 15532 13830 13325 7985 16627 11936 15702 16320 12985 15877 12940 12695 16107 15184 13362 15995 16651 14692 16018 16733 12038 11940 15206 15618 13195 13486 14228 17472 15091 15875 13011 15118 15760 16891 13305 11778 15026 11218 9672 12184 13091 11684 16631 15930 14978 12028 3276 3005.7600000000 97 3276 15 13 3005.3300000000 3006.4000000000 1.0700000000 660 6879 1.0000000000 1 1 3005.7600000000 100.0000000000 13 100 63.0000000000 False False 70 60 76 70 66 60 57 62 54 52 56 65 71 3277 3071.8200000000 97 3277 44 31 3070.2500000000 3073.0300000000 2.7800000000 670 2115 0.0975609756 22 41 3071.9000000000 152.7368138694 31 100 85.4516129032 False False 78 154 116 65 113 78 77 72 72 64 97 81 82 92 62 151 63 66 76 85 108 71 112 60 91 72 64 95 110 64 58 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- Alkane M000567 101 n- C32H66 InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3 544-85-4 ChEBI:36020 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- A320001 101 C32H66 544-85-4 True False False 1 3278 3200.0000000000 97 3278 55 55 3199.5700000000 3200.4200000000 0.8500000000 712 5153 0.7500000000 4 16 3200.0000000000 511.0501288912 55 100 4440.3818181818 False False 4730 2704 7591 4336 2917 6560 2561 1347 6848 7100 2773 2481 1401 5025 1999 4670 5993 2553 6056 2546 2306 6913 6502 3101 7614 4661 4979 4924 7052 2808 2853 6171 5471 2486 2721 4908 4200 5394 8404 2668 5232 5414 8228 3126 2137 6673 1944 1611 2278 2572 2271 7639 6589 7490 2690 3279 3323.7000000000 97 3279 49 41 3322.6300000000 3324.5500000000 1.9200000000 754 2903 0.1025641025 11 39 3323.7000000000 241.1277979340 41 100 129.7317073170 False False 149 190 152 98 106 144 115 238 65 96 115 160 80 202 93 175 170 146 265 88 128 88 66 91 122 117 73 118 119 109 154 128 140 220 89 105 73 87 178 128 139 3280 3600.0000000000 97 3280 60 55 3599.3700000000 3600.9400000000 1.5700000000 805 12598 1.0000000000 1 1 3600.0000000000 100.0000000000 55 100 524.5818181818 False False 491 395 883 652 417 670 323 270 663 651 446 442 318 446 328 522 626 364 625 315 492 618 537 368 836 487 431 506 816 456 461 508 501 431 451 433 485 477 959 489 675 481 947 376 393 750 216 492 447 428 395 842 651 704 466 3281 959.7100000000 98 3281 59 53 959.1800000000 960.4400000000 1.2600000000 3 11325 1.0000000000 1 1 959.7100000000 100.0000000000 53 100 187.3018867924 False False 429 790 1624 142 136 87 83 62 110 74 82 132 145 72 116 82 105 106 70 82 947 159 95 94 126 116 134 172 120 112 96 114 138 328 117 497 81 112 136 143 112 116 116 117 88 91 77 93 313 146 102 102 88 3282 965.4300000000 98 3282 25 21 964.5500000000 965.9400000000 1.3900000000 7 10110 1.0000000000 1 1 965.4300000000 100.0000000000 21 100 67.7619047619 False False 63 58 69 73 66 67 59 85 77 70 94 58 76 75 69 52 55 67 59 74 57 3283 972.2000000000 98 3283 29 25 971.5500000000 973.5600000000 2.0100000000 8 8855 1.0000000000 1 1 972.2000000000 100.0000000000 25 100 133.0800000000 False False 114 58 105 64 105 59 78 107 129 90 594 86 80 117 668 73 91 71 97 61 102 102 83 106 87 3284 975.8600000000 98 3284 64 55 974.0700000000 977.6300000000 3.5600000000 9 7573 1.0000000000 1 1 975.8600000000 100.0000000000 55 100 647.6909090909 False False 723 686 708 785 784 328 658 345 453 794 763 822 533 758 591 136 619 834 1037 699 689 216 791 565 351 1073 1092 372 916 888 201 289 791 622 662 566 677 500 766 521 502 861 811 643 1023 573 662 356 534 868 560 891 754 137 844 3285 980.0000000000 98 3285 13 10 979.6100000000 980.6600000000 1.0500000000 9 3038 1.0000000000 1 1 980.0000000000 100.0000000000 10 100 84.2000000000 False False 80 85 101 70 79 97 94 75 80 81 3286 982.3000000000 98 3286 52 36 980.9900000000 983.8500000000 2.8600000000 9 14258 1.0000000000 1 1 982.3000000000 100.0000000000 36 100 83.5277777777 False False 56 70 70 146 87 90 91 81 94 74 83 64 135 71 87 74 99 91 102 66 68 86 62 68 83 68 53 80 85 129 67 77 105 103 69 73 3287 987.0300000000 98 3287 27 20 985.6200000000 988.2000000000 2.5800000000 11 13095 1.0000000000 1 1 987.0300000000 100.0000000000 20 100 73.5000000000 False False 72 58 71 51 88 77 98 65 74 76 70 69 80 85 71 85 73 67 63 77 3288 991.2200000000 98 3288 12 11 990.6200000000 991.5200000000 0.9000000000 13 11902 1.0000000000 1 1 991.2200000000 100.0000000000 11 100 66.8181818181 False False 72 79 67 51 68 64 62 72 62 72 66 3289 995.8100000000 98 3289 8 7 995.4300000000 996.2400000000 0.8100000000 16 10672 1.0000000000 1 1 995.8100000000 100.0000000000 7 100 64.0000000000 False False 70 64 54 58 64 59 79 dbf497d1-4529-4457-841e-9d33cdf22b1c Decane, n- Alkane M000515 101 n- C10H22 InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3 124-18-5 ChEBI:41808 dbf497d1-4529-4457-841e-9d33cdf22b1c Decane, n- A100003 101 C10H22 124-18-5 True False False 1 3290 1000.0000000000 98 3290 55 55 999.8800000000 1000.1200000000 0.2400000000 17 6251 0.8571428571 3 7 1000.0000000000 303.3141396656 55 100 4629.2909090909 False False 4943 3754 4761 5043 4887 5513 3987 3961 5136 5798 4478 4021 4392 4952 4052 4835 4419 4713 5623 2836 4939 5130 5109 4430 5130 4560 4600 4962 5077 4488 4738 5228 4845 4164 4933 4934 4479 4482 4958 4984 4957 4703 5272 4752 4134 4864 4213 4188 3033 3633 3982 5399 4519 4510 4178 3291 1006.1200000000 98 3291 69 53 1004.2100000000 1006.8100000000 2.6000000000 20 8385 1.0000000000 1 1 1006.1200000000 100.0000000000 53 100 158.8867924528 False False 150 88 277 126 127 291 211 70 84 112 280 206 208 128 103 233 131 119 75 191 168 85 160 165 93 137 125 136 280 139 119 140 140 239 294 260 118 163 137 108 123 121 130 152 211 138 193 202 152 155 120 102 206 3292 1014.8800000000 98 3292 10 8 1014.5000000000 1015.5000000000 1.0000000000 24 6901 1.0000000000 1 1 1014.8800000000 100.0000000000 8 100 70.3750000000 False False 61 52 71 77 83 61 78 80 3293 1017.6200000000 98 3293 20 18 1017.1700000000 1018.2700000000 1.1000000000 24 14636 1.0000000000 1 1 1017.6200000000 100.0000000000 18 100 83.8333333333 False False 75 69 122 72 66 119 77 77 76 90 71 75 107 66 76 80 115 76 3294 1027.8100000000 98 3294 41 41 1026.9200000000 1029.0700000000 2.1500000000 27 13311 1.0000000000 1 1 1027.8100000000 100.0000000000 41 100 434.6585365853 False False 162 274 246 165 608 112 302 321 530 283 308 180 185 2206 269 261 490 1197 228 417 331 89 259 577 272 149 482 145 1011 943 203 258 374 237 673 97 411 546 576 1181 263 3295 1031.5200000000 98 3295 55 55 1031.2400000000 1032.6700000000 1.4300000000 29 3808 4.0000000000 1 1 1031.5200000000 100.0000000000 55 100 754.0363636363 False False 872 1352 434 1083 931 698 424 190 884 324 327 372 201 1113 187 1006 496 874 1397 325 348 918 980 760 523 1221 1183 1221 997 881 679 1128 1022 840 952 785 556 563 617 944 1080 1236 864 806 521 255 858 129 340 379 501 1072 1268 896 659 3296 1036.2400000000 98 3296 44 40 1035.3300000000 1037.8100000000 2.4800000000 31 10632 1.0000000000 1 1 1036.2400000000 100.0000000000 40 100 146.3250000000 False False 217 131 99 115 173 120 125 156 238 181 102 227 199 145 150 219 72 171 144 231 129 55 120 180 68 183 88 150 98 87 180 130 204 137 96 165 152 149 177 90 3297 1044.8600000000 98 3297 9 7 1044.6700000000 1045.3700000000 0.7000000000 33 9072 1.0000000000 1 1 1044.8600000000 100.0000000000 7 100 64.8571428571 False False 70 52 96 67 52 54 63 3298 1061.7100000000 98 3298 53 47 1060.7200000000 1062.9800000000 2.2600000000 39 7641 1.0000000000 1 1 1061.7100000000 100.0000000000 47 100 147.1489361702 False False 124 136 142 130 159 113 98 143 131 113 193 193 207 103 80 107 228 201 143 120 249 177 130 165 140 179 110 220 90 175 148 221 103 116 71 189 153 192 131 137 164 92 106 174 148 145 127 3299 1076.3700000000 98 3299 58 55 1075.3800000000 1078.0800000000 2.7000000000 46 7521 1.0000000000 1 1 1076.3700000000 100.0000000000 55 100 415.4000000000 False False 659 537 478 513 355 446 368 263 462 159 317 179 241 732 587 526 357 289 113 345 599 641 579 436 668 156 532 358 601 362 447 391 562 296 569 533 692 312 329 299 556 457 569 105 426 309 155 395 340 341 574 447 443 104 338 3300 1085.9200000000 98 3300 57 28 1084.6800000000 1087.5800000000 2.9000000000 48 5981 1.0000000000 1 1 1085.9200000000 100.0000000000 28 100 93.5000000000 False False 61 84 134 114 66 58 75 128 82 125 77 134 101 69 93 92 111 145 116 55 58 144 79 97 83 59 74 104 3301 1104.0600000000 98 3301 8 7 1103.6600000000 1104.4100000000 0.7500000000 56 15118 1.0000000000 1 1 1104.0600000000 100.0000000000 7 100 83.7142857142 False False 107 81 110 83 77 55 73 3302 1131.3000000000 98 3302 40 35 1130.1800000000 1132.0400000000 1.8600000000 70 1879 2.0000000000 1 1 1131.3000000000 100.0000000000 35 100 183.3428571428 False False 182 310 135 132 115 592 158 102 237 116 167 278 92 61 286 70 86 113 321 66 109 217 366 70 158 86 117 238 132 146 215 418 113 122 291 3303 1140.2400000000 98 3303 15 13 1139.8200000000 1140.7000000000 0.8800000000 71 12505 1.0000000000 1 1 1140.2400000000 100.0000000000 13 100 68.5384615384 False False 65 70 60 68 74 72 73 70 57 54 78 76 74 3304 1146.8700000000 98 3304 9 8 1146.7000000000 1147.3000000000 0.6000000000 72 11136 1.0000000000 1 1 1146.8700000000 100.0000000000 8 100 70.2500000000 False False 57 85 66 70 82 67 62 73 3305 1162.3100000000 98 3305 13 12 1162.0100000000 1162.6000000000 0.5900000000 78 9761 1.0000000000 1 1 1162.3100000000 100.0000000000 12 100 78.5833333333 False False 59 120 53 107 59 72 99 64 89 83 71 67 3306 1167.6800000000 98 3306 65 48 1165.8500000000 1169.2600000000 3.4100000000 80 8360 1.0000000000 1 1 1167.6800000000 100.0000000000 48 100 196.3541666666 False False 153 161 105 248 185 122 160 107 121 331 129 116 142 384 392 180 163 98 127 247 119 354 154 85 119 334 95 192 200 474 136 409 236 352 124 275 136 272 140 112 246 117 95 156 165 289 298 70 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline 9605bd7c-d569-4828-ad7f-6ed100146953 Proline (1TMS) A117006 101 C8H17NO2Si True False False 1 3307 1178.5700000000 98 3307 41 41 1178.1000000000 1179.2500000000 1.1500000000 86 3774 0.8275862068 13 29 1178.6000000000 335.8972248991 41 100 2308.1951219512 False False 4257 2402 2001 2039 802 1576 3354 646 1982 1246 1084 808 2667 96 4974 5403 3616 6134 4855 629 2844 2354 3186 751 4605 796 2581 1530 2940 531 1180 3122 1264 3761 3579 1118 1059 3637 1739 571 917 3308 1188.8500000000 98 3308 71 52 1188.1600000000 1190.3700000000 2.2100000000 89 14624 1.0000000000 1 1 1188.8500000000 100.0000000000 52 100 112.9230769230 False False 101 80 231 78 155 131 71 133 88 73 145 116 137 70 121 298 84 161 58 94 98 91 118 90 85 84 79 98 87 107 100 128 103 138 182 238 92 111 76 106 104 95 106 78 70 182 108 129 106 68 78 112 3309 1195.0900000000 98 3309 59 45 1193.6100000000 1196.1900000000 2.5800000000 91 13300 1.0000000000 1 1 1195.0900000000 100.0000000000 45 100 136.4222222222 False False 173 187 165 108 190 120 173 104 166 122 183 104 147 105 88 113 434 84 162 98 117 61 89 92 248 73 107 108 201 137 127 112 225 78 88 139 95 128 136 116 76 78 187 222 73 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane Alkane M000424 101 n- C12H26 InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 112-40-3 ChEBI:28817 C08374 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane A120001 101 C12H26 112-40-3 True False False 1 3310 1200.0000000000 98 3310 55 55 1199.8800000000 1200.1100000000 0.2300000000 93 4641 0.9375000000 3 16 1200.0000000000 5294.8316259089 55 100 17086.1818181818 False False 18348 19079 16198 19292 17797 16242 14058 14606 19448 17576 15547 16804 14278 18281 16228 18707 14243 17074 19689 12959 18423 18897 18971 17450 19831 17991 20046 18423 19029 16140 15497 17900 19596 16233 17794 17418 17876 14997 17435 17283 18946 17814 19434 16615 17436 15729 14924 14760 12477 13368 18000 18208 17241 17033 14071 3311 1215.4200000000 98 3311 10 9 1215.0800000000 1215.9300000000 0.8500000000 99 10601 1.0000000000 1 1 1215.4200000000 100.0000000000 9 100 63.8888888888 False False 63 71 58 74 67 52 60 69 61 3312 1226.4900000000 98 3312 19 13 1225.6300000000 1227.1800000000 1.5500000000 104 9203 1.0000000000 2 2 1226.6600000000 113.6453210686 13 100 127.7692307692 False False 149 72 144 88 240 143 65 68 82 166 172 181 91 3313 1236.1700000000 98 3313 89 55 1235.1600000000 1236.9700000000 1.8100000000 108 7786 1.0000000000 1 1 1236.1700000000 100.0000000000 55 100 92.9636363636 False False 103 93 93 115 88 90 83 80 84 100 107 91 64 111 81 108 80 107 87 95 94 89 104 73 114 120 110 119 103 72 77 79 97 96 54 99 103 126 101 56 82 76 102 87 102 109 115 78 77 85 90 104 78 101 81 3314 1241.1500000000 98 3314 33 25 1239.9100000000 1241.8300000000 1.9200000000 110 3525 0.2000000000 8 15 1241.5500000000 273.2110267217 25 100 183.7200000000 False False 413 70 68 289 313 118 93 63 531 390 96 66 123 65 159 200 392 58 85 354 363 60 59 63 102 3315 1248.4600000000 98 3315 36 27 1247.3800000000 1249.6100000000 2.2300000000 113 6091 0.3333333333 5 6 1247.3800000000 235.5473104621 27 100 129.3333333333 False False 227 108 184 205 66 95 83 353 248 96 82 103 90 98 118 110 210 92 104 94 88 67 154 234 66 60 57 3316 1253.0900000000 98 3316 47 47 1252.3900000000 1253.5900000000 1.2000000000 114 4352 0.9122807017 43 57 1253.0500000000 346.2649077501 47 100 822.8510638297 False False 687 505 1074 833 737 778 1132 620 357 1049 1019 693 774 567 863 904 1260 989 1057 449 1213 817 909 1017 956 908 1338 837 568 1052 708 257 1046 815 1178 876 984 368 1306 258 706 666 585 1035 907 451 566 3317 1259.4300000000 98 3317 55 55 1259.0000000000 1259.8800000000 0.8800000000 118 3862 15.0000000000 1 1 1259.4300000000 100.0000000000 55 100 568.3818181818 False False 526 758 404 620 641 471 496 533 619 572 571 700 492 471 530 566 472 676 716 456 571 539 548 584 666 715 544 632 614 614 465 622 604 641 571 461 468 566 641 639 545 602 561 618 609 457 523 496 508 528 520 532 552 709 506 3318 1263.7400000000 98 3318 58 48 1262.6400000000 1264.6200000000 1.9800000000 118 12608 1.0000000000 1 1 1263.7400000000 100.0000000000 48 100 174.5000000000 False False 143 292 214 232 164 107 153 242 120 198 105 122 191 116 163 305 66 234 349 183 322 132 260 130 167 123 244 134 318 128 164 133 185 64 165 132 189 144 142 156 213 84 198 166 236 76 99 173 3319 1273.1700000000 98 3319 63 54 1272.3400000000 1273.9400000000 1.6000000000 121 11241 1.0000000000 1 1 1273.1700000000 100.0000000000 54 100 179.6851851851 False False 116 201 173 177 184 212 201 81 183 90 181 230 79 189 203 217 185 282 183 59 209 258 165 234 249 177 171 216 155 162 251 202 183 136 151 131 250 276 212 161 140 226 237 171 90 220 54 185 178 76 170 164 235 182 3320 1286.1400000000 98 3320 12 11 1285.7100000000 1286.4500000000 0.7400000000 127 4302 0.3636363636 11 11 1285.9800000000 100.0000000000 11 100 86.0909090909 False False 165 62 61 85 81 85 52 70 91 83 112 3321 1290.0500000000 98 3321 49 48 1289.6300000000 1290.6700000000 1.0400000000 128 3946 0.8571428571 27 28 1289.9600000000 114.4932739330 48 100 281.4791666666 False False 264 566 193 355 297 228 243 288 222 228 257 371 199 292 270 216 299 387 343 333 242 403 353 312 299 256 321 399 333 190 254 199 136 286 333 321 316 231 240 451 159 196 199 169 296 295 252 219 3322 1292.2200000000 98 3322 8 7 1291.8200000000 1292.7100000000 0.8900000000 129 7029 1.0000000000 1 1 1292.2200000000 100.0000000000 7 100 93.1428571428 False False 89 97 101 117 65 122 61 3323 1296.3100000000 98 3323 43 42 1295.8900000000 1296.9700000000 1.0800000000 130 1988 0.1034482758 9 58 1296.3200000000 10157.5883921986 42 100 2760.0238095238 False False 1455 1419 12572 770 653 2667 6889 1382 680 1560 647 14099 276 15968 1971 2586 1224 5530 1398 244 1176 717 4942 284 1577 260 1052 2296 4430 410 278 395 1359 535 1831 1116 8058 7579 1454 711 262 1209 3324 1300.0600000000 98 3324 36 32 1299.5900000000 1300.7200000000 1.1300000000 132 13434 1.0000000000 1 1 1300.0600000000 100.0000000000 32 100 197.3437500000 False False 151 96 126 146 416 112 83 83 225 471 140 56 488 273 78 82 246 157 65 398 240 169 68 117 403 69 455 66 125 199 346 166 3325 1307.6400000000 98 3325 62 55 1307.0400000000 1308.2000000000 1.1600000000 135 12104 1.0000000000 1 1 1307.6400000000 100.0000000000 55 100 259.2181818181 False False 304 287 329 308 232 310 174 152 281 357 177 239 159 290 196 290 306 247 424 251 238 235 265 194 307 276 293 335 250 218 207 281 276 248 194 302 299 319 299 225 305 260 275 257 220 334 157 168 202 242 234 264 288 304 173 3326 1319.2000000000 98 3326 34 33 1318.7000000000 1319.8000000000 1.1000000000 140 10770 1.0000000000 1 1 1319.2000000000 100.0000000000 33 100 88.1515151515 False False 88 55 108 61 69 62 94 80 81 99 67 84 76 142 87 82 91 77 116 85 94 118 105 92 111 90 63 95 87 76 91 116 67 3327 1322.3000000000 98 3327 54 40 1321.5400000000 1322.9200000000 1.3800000000 142 9355 1.0000000000 1 1 1322.3000000000 100.0000000000 40 100 82.7250000000 False False 73 178 63 85 81 64 64 60 119 81 83 72 100 98 92 94 73 68 90 79 83 88 89 80 96 71 87 78 70 60 79 91 62 80 86 65 95 95 74 63 3328 1327.2100000000 98 3328 21 15 1326.7000000000 1327.8800000000 1.1800000000 144 7899 1.0000000000 1 1 1327.2100000000 100.0000000000 15 100 69.6000000000 False False 73 69 63 68 78 97 58 75 67 74 57 70 73 56 66 3329 1332.1100000000 98 3329 13 11 1331.6300000000 1332.2100000000 0.5800000000 146 8302 1.0000000000 1 1 1332.1100000000 100.0000000000 11 100 87.9090909090 False False 116 72 81 53 125 114 65 77 53 109 102 3330 1337.2300000000 98 3330 57 51 1336.9000000000 1337.7500000000 0.8500000000 147 5150 1.0000000000 1 1 1337.2300000000 100.0000000000 51 100 143.4117647058 False False 109 127 159 189 155 146 109 139 144 194 142 109 161 155 139 59 147 101 124 121 91 136 237 143 199 156 145 146 91 123 102 124 168 145 230 154 164 163 143 159 152 128 158 68 136 152 75 162 147 260 128 3331 1345.0800000000 98 3331 51 48 1344.7000000000 1345.5100000000 0.8100000000 153 3508 0.4000000000 7 10 1345.0800000000 447.6553702450 48 100 278.2291666666 False False 102 153 132 339 289 299 259 268 282 461 260 271 244 345 384 256 84 171 229 218 530 254 390 230 268 286 363 247 241 152 345 168 534 274 279 274 291 199 457 310 475 189 218 113 253 283 397 289 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 3332 1350.1500000000 98 3332 48 48 1349.8400000000 1350.5600000000 0.7200000000 154 4216 0.8627450980 46 51 1350.0200000000 230.8865347028 48 100 578.6250000000 False False 258 491 920 276 308 886 1277 397 400 70 1052 500 2581 201 136 2355 279 417 536 1066 140 376 260 564 356 830 272 357 222 381 893 471 665 358 246 391 302 826 85 354 121 1733 1661 340 412 329 59 364 a740a769-d4df-406c-9771-a8916684f667 Alanine, 3-cyano- Acid (Amino) M000466 101 L- C4H6N2O2 InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 6232-19-5 ChEBI:16934 C02512 6f2e852b-153f-42ae-b3be-77899515bfc5 Alanine, 3-cyano- (2TMS) A138005 101 C10H22N2O2Si2 True False False 1 3333 1368.4100000000 98 3333 42 42 1368.1000000000 1368.9000000000 0.8000000000 161 2867 0.4000000000 4 10 1368.4500000000 1558.4300368485 42 100 602.1190476190 False False 131 1063 419 492 789 861 250 545 85 1108 472 1732 364 1833 85 614 669 442 949 597 700 384 107 326 420 825 309 1043 294 299 461 425 734 65 316 398 1767 1393 281 251 500 491 3334 1375.2400000000 98 3334 52 44 1374.7400000000 1376.0000000000 1.2600000000 163 4121 1.0000000000 2 2 1375.2900000000 103.7775160170 44 100 153.1363636363 False False 108 312 71 99 217 344 72 88 78 219 147 493 81 54 493 76 89 127 173 57 73 100 172 89 199 85 100 94 223 123 251 83 97 93 93 166 69 64 434 356 62 93 87 134 3335 1390.3400000000 98 3335 58 48 1389.6600000000 1390.7200000000 1.0600000000 171 9291 1.0000000000 1 1 1390.3400000000 100.0000000000 48 100 151.0416666666 False False 107 256 102 137 173 121 137 104 182 229 146 142 119 176 218 168 161 149 144 206 193 212 160 127 142 147 161 131 135 116 110 117 174 141 151 105 140 85 252 185 157 115 131 96 128 140 173 149 3336 1394.5500000000 98 3336 7 7 1394.4100000000 1394.9100000000 0.5000000000 174 7828 1.0000000000 1 1 1394.5500000000 100.0000000000 7 100 60.0000000000 False False 54 57 64 57 78 53 57 3337 1411.3200000000 98 3337 50 44 1410.8500000000 1411.7700000000 0.9200000000 182 6184 1.0000000000 1 2 1411.2000000000 102.2480588970 44 100 115.0000000000 False False 98 125 99 95 104 123 154 186 120 98 76 107 173 158 106 78 280 137 138 125 91 103 131 145 108 117 63 102 85 119 153 72 91 108 55 148 86 83 80 76 81 145 134 104 3338 1418.3900000000 98 3338 52 42 1418.0200000000 1418.9500000000 0.9300000000 187 6048 1.0000000000 1 1 1418.3900000000 100.0000000000 42 100 126.4047619047 False False 147 154 144 93 96 108 159 152 101 109 85 108 143 194 77 143 158 173 148 145 125 137 71 111 87 126 165 149 96 123 107 89 106 131 135 74 182 164 153 164 71 106 3339 1421.1600000000 98 3339 33 30 1420.6300000000 1421.5300000000 0.9000000000 188 3459 2.0000000000 1 1 1421.1600000000 100.0000000000 30 100 281.6666666666 False False 293 170 181 256 703 132 86 348 670 59 839 84 396 78 102 99 252 134 222 186 366 121 245 677 186 416 58 294 663 134 3340 1428.4400000000 98 3340 60 55 1427.9300000000 1428.8300000000 0.9000000000 192 13855 1.0000000000 1 1 1428.4400000000 100.0000000000 55 100 176.3090909090 False False 169 241 180 209 184 217 180 161 143 106 205 126 140 203 198 127 218 180 92 154 121 154 163 206 210 150 188 145 220 177 187 171 213 147 179 168 200 219 189 179 216 156 180 124 192 155 136 208 236 191 250 181 166 119 168 3341 1441.8000000000 98 3341 9 8 1441.4100000000 1442.4300000000 1.0200000000 196 12552 1.0000000000 1 1 1441.8000000000 100.0000000000 8 100 62.1250000000 False False 58 56 60 62 87 58 60 56 4ecce1ef-4ac5-444e-8499-e543f3f8a305 NA A147001 101 True False False 1 3342 1452.0500000000 98 3342 57 55 1451.6900000000 1452.3300000000 0.6400000000 201 5796 1.0000000000 7 7 1452.0500000000 100.0000000000 55 100 236.3272727272 False False 263 235 235 263 225 254 267 204 218 215 218 212 201 279 247 239 263 219 153 291 248 253 215 244 244 178 260 229 271 207 247 259 251 227 229 253 288 267 253 223 258 223 267 165 245 258 177 239 265 246 246 255 258 134 215 e1c96184-edca-44c4-bb80-68492e5bf368 NA145015 A145015 101 True False False 1 3343 1455.5100000000 98 3343 55 55 1455.1800000000 1455.8100000000 0.6300000000 202 4792 1.0000000000 15 24 1455.4000000000 214.5463968015 55 100 558.0181818181 False False 603 688 658 532 585 646 707 497 626 356 587 283 512 623 619 590 679 452 227 687 657 617 604 640 667 317 636 534 658 509 643 563 629 414 650 593 695 666 519 406 598 542 671 228 560 495 285 627 647 698 676 575 547 209 559 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 3344 1462.9800000000 98 3344 48 48 1462.6400000000 1463.4100000000 0.7700000000 206 1008 0.8933333333 61 75 1462.9400000000 380.4649262388 48 100 1064.8541666666 False False 630 1448 1274 888 1252 1193 1110 1318 789 1353 1364 904 1088 930 1037 2004 911 1163 1413 2015 1121 2070 1039 878 827 1617 1013 760 794 774 849 478 878 758 731 1001 891 996 878 1593 652 1051 1201 570 1285 811 710 803 3345 1475.7900000000 98 3345 51 49 1475.1800000000 1476.5500000000 1.3700000000 211 651 60.0000000000 1 1 1475.7900000000 100.0000000000 49 100 475.4081632653 False False 154 313 193 367 442 390 214 167 477 1496 338 72 247 268 637 1622 378 216 297 233 258 1502 282 686 456 316 262 570 291 355 134 383 96 1301 550 462 267 389 175 1390 266 1101 312 360 183 316 500 1229 382 3346 1496.3900000000 98 3346 43 42 1496.0700000000 1496.6100000000 0.5400000000 219 5299 1.0000000000 1 1 1496.3900000000 100.0000000000 42 100 237.0238095238 False False 218 312 149 234 194 284 400 295 70 186 220 297 118 98 362 211 326 315 314 270 124 280 198 279 81 282 139 194 283 123 156 208 319 263 419 317 328 211 146 471 162 99 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- Alkane M000535 101 n- C15H32 InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3 629-62-9 ChEBI:28897 C08388 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- A150001 101 C15H32 629-62-9 True False False 1 3347 1500.0500000000 98 3347 55 55 1499.8900000000 1500.1200000000 0.2300000000 221 4644 0.9545454545 6 22 1500.0000000000 3242.9738649040 55 100 13721.7454545455 False False 14344 14846 14555 15163 13683 13827 14210 9725 13732 11660 12902 14776 9332 15056 11776 14881 14914 13540 16408 15218 13063 13701 13614 13126 14204 15469 15298 14798 14618 12411 12650 14011 14504 13827 13140 14287 14552 14315 13837 13966 14693 13852 14328 14051 14366 10929 11593 10881 13873 14818 13580 14455 14482 13496 11360 a4b5fb11-a4b6-4d75-9860-2acf670700b9 Aspartic acid Acid (Amino) M000033 101 L- C4H7NO4 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 56-84-8 ChEBI:17053 C00049 aspartate 04c8aa50-98ba-4f4d-910e-5ce8cce70527 Aspartic acid (3TMS) A152002 101 C13H31NO4Si3 55268-53-6 True False False 1 3348 1508.0400000000 98 3348 43 40 1507.4300000000 1508.4000000000 0.9700000000 226 3608 0.6000000000 20 25 1508.0400000000 158.1451054316 40 100 313.1750000000 False False 408 309 163 427 467 191 217 71 363 202 612 190 804 143 169 136 389 170 246 234 309 75 68 356 84 1633 275 86 318 317 178 65 173 350 783 587 178 506 55 220 3349 1515.7100000000 98 3349 30 25 1515.1600000000 1516.4400000000 1.2800000000 229 10732 1.0000000000 1 1 1515.7100000000 100.0000000000 25 100 71.1200000000 False False 55 61 73 67 66 66 60 94 66 87 56 83 57 56 58 67 80 85 74 65 77 97 64 95 69 3350 1521.9300000000 98 3350 56 53 1521.1900000000 1522.2900000000 1.1000000000 232 9438 1.0000000000 1 1 1521.9300000000 100.0000000000 53 100 964.3018867924 False False 830 2949 806 1398 811 920 1362 1218 422 607 65 1199 83 982 1231 871 936 1572 107 860 1232 1030 251 803 1136 1030 1253 854 1059 1028 1632 976 695 1134 1200 867 820 1084 1300 1097 1205 855 1439 185 676 56 1273 990 1120 1105 945 761 788 3351 1527.5900000000 98 3351 48 47 1526.9300000000 1528.0100000000 1.0800000000 234 7806 1.0000000000 1 1 1527.5900000000 100.0000000000 47 100 514.5531914893 False False 204 137 72 678 664 413 127 316 892 1256 312 379 1000 1576 79 100 149 367 259 1097 500 894 321 503 205 775 131 833 183 542 74 257 886 1019 344 703 240 1359 493 568 143 128 176 436 661 1369 364 3352 1530.9300000000 98 3352 42 42 1530.5100000000 1531.4300000000 0.9200000000 235 6476 1.0000000000 3 3 1530.8900000000 100.0000000000 42 100 642.3095238095 False False 632 2433 536 538 332 484 992 754 642 583 980 165 1235 858 1318 691 56 657 108 847 436 676 242 1494 235 587 453 979 216 167 173 869 333 764 859 81 837 699 862 549 245 380 3353 1537.3900000000 98 3353 27 17 1536.2600000000 1538.4300000000 2.1700000000 240 1343 1.0000000000 1 1 1537.3900000000 100.0000000000 17 100 70.2941176470 False False 87 81 66 102 63 62 61 80 60 64 65 59 90 67 72 56 60 3354 1552.3800000000 98 3354 10 8 1552.0300000000 1552.5400000000 0.5100000000 248 14200 1.0000000000 1 1 1552.3800000000 100.0000000000 8 100 65.8750000000 False False 70 83 68 66 53 68 57 62 3355 1570.4000000000 98 3355 58 46 1569.1400000000 1570.9000000000 1.7600000000 256 13953 1.0000000000 1 1 1570.4000000000 100.0000000000 46 100 140.4565217391 False False 58 157 94 79 91 155 129 187 62 100 96 98 232 160 190 257 75 321 226 168 81 198 132 91 168 180 83 268 152 130 158 89 115 106 159 172 138 190 197 57 131 163 91 85 89 103 3356 1583.4700000000 98 3356 39 37 1582.9500000000 1583.8900000000 0.9400000000 262 2559 3.6666666666 1 6 1583.4800000000 436.7885974433 37 100 1149.4054054054 False False 1400 2785 141 1148 2064 68 2057 146 483 388 720 62 1686 2386 2932 2266 1507 244 1802 2379 198 401 1569 536 2170 107 266 439 620 1267 696 2539 1421 2372 939 259 65 3357 1599.5200000000 98 3357 57 48 1598.9600000000 1600.3800000000 1.4200000000 272 3905 1.0000000000 3 5 1599.4100000000 110.5202830106 48 100 214.6250000000 False False 134 247 269 248 207 249 146 173 270 265 270 156 127 223 295 144 183 196 182 183 267 208 265 251 194 188 220 173 319 197 204 139 113 255 331 251 253 144 325 215 172 278 179 144 204 174 298 174 3358 1612.1800000000 98 3358 49 49 1611.2500000000 1612.6900000000 1.4400000000 276 373 29.0000000000 1 1 1612.1800000000 100.0000000000 49 100 981.6530612244 False False 252 522 1249 839 535 1190 1427 999 694 786 1303 1110 2220 821 626 2295 68 603 550 557 1333 1510 627 1118 1065 706 919 1316 618 558 393 1270 390 2925 1154 658 982 885 960 568 703 1146 1975 1609 285 808 1444 714 816 3359 1620.1800000000 98 3359 9 7 1619.8900000000 1620.6800000000 0.7900000000 278 1848 1.0000000000 2 2 1620.3200000000 100.0000000000 7 100 69.5714285714 False False 57 66 90 85 61 66 62 3360 1631.2400000000 98 3360 14 10 1630.4500000000 1631.9700000000 1.5200000000 284 3056 1.5000000000 2 2 1631.3400000000 100.0000000000 10 100 76.4000000000 False False 57 53 105 72 77 58 54 61 99 128 3361 1644.8500000000 98 3361 24 21 1644.4000000000 1645.6400000000 1.2400000000 289 840 0.4545454545 8 11 1644.8500000000 113.1575069574 21 100 72.9047619047 False False 71 86 82 73 69 87 76 54 65 89 65 61 67 70 53 59 84 70 115 63 72 3362 1656.5600000000 98 3362 8 7 1656.0300000000 1656.9700000000 0.9400000000 293 13445 1.0000000000 1 2 1656.7000000000 113.1791337082 7 100 141.0000000000 False False 165 60 150 115 199 124 174 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 3363 1665.0600000000 98 3363 48 48 1664.7100000000 1665.5300000000 0.8200000000 296 2415 0.8000000000 30 60 1665.0100000000 627.1684684805 48 100 1627.0208333333 False False 392 872 3502 1858 1321 2208 1339 1233 1379 1654 1861 1347 2263 1582 2038 2493 883 1030 915 1617 2382 1027 2737 2787 1333 1327 2289 660 814 458 2663 384 3248 2204 1491 1612 1764 1399 1325 1239 1831 2431 1872 221 1487 2562 1823 940 3364 1669.6600000000 98 3364 46 41 1669.2200000000 1670.4600000000 1.2400000000 298 10638 1.0000000000 1 1 1669.6600000000 100.0000000000 41 100 135.1463414634 False False 163 223 96 162 130 139 80 173 85 106 136 90 159 184 80 151 187 75 257 153 211 76 120 170 217 130 108 155 105 103 205 101 123 115 112 136 73 135 139 106 72 3365 1698.8800000000 98 3365 9 9 1698.7200000000 1699.4500000000 0.7300000000 315 3193 1.0000000000 1 2 1698.8500000000 114.4139410777 9 100 76.1111111111 False False 59 122 69 65 95 58 80 66 71 3366 1705.0300000000 98 3366 25 25 1704.5900000000 1705.5800000000 0.9900000000 318 6211 2.0000000000 1 1 1705.0300000000 100.0000000000 25 100 81.4000000000 False False 77 121 71 75 66 88 88 63 62 76 56 73 198 92 61 96 68 94 114 86 60 59 55 63 73 3367 1707.6800000000 98 3367 44 42 1707.1600000000 1708.2200000000 1.0600000000 319 6456 1.0000000000 1 1 1707.6800000000 100.0000000000 42 100 120.7857142857 False False 155 231 59 112 101 79 60 102 147 66 113 140 65 67 69 115 116 96 143 188 149 165 51 141 74 77 180 235 143 72 187 113 63 147 188 112 142 108 107 131 110 154 3368 1713.3100000000 98 3368 84 55 1712.3600000000 1714.4700000000 2.1100000000 321 1490 1.0000000000 1 1 1713.3100000000 100.0000000000 55 100 103.2181818181 False False 117 105 119 111 104 130 91 66 124 148 80 82 73 125 91 83 98 75 147 88 99 134 136 89 102 110 133 124 90 84 90 103 103 97 118 113 120 130 76 75 134 122 138 89 91 166 56 82 81 70 91 106 93 101 74 3369 1720.4500000000 98 3369 48 43 1719.9500000000 1721.0100000000 1.0600000000 324 3108 0.7500000000 3 12 1720.4500000000 151.4820816088 43 100 150.2790697674 False False 164 111 182 128 155 144 152 231 128 222 199 111 103 68 89 171 183 150 345 98 87 284 199 115 176 284 107 160 165 139 145 96 144 125 189 110 61 104 127 177 134 82 118 3370 1745.4900000000 98 3370 51 48 1745.0000000000 1745.7900000000 0.7900000000 333 2225 0.2500000000 17 20 1745.4800000000 509.8181660386 48 100 290.7916666666 False False 280 135 348 274 241 300 251 389 297 120 335 390 267 264 184 227 310 319 322 767 134 210 232 569 379 193 325 534 254 343 397 279 187 405 260 280 227 338 228 301 213 182 275 83 288 328 238 256 3371 1756.6500000000 98 3371 15 15 1756.3300000000 1757.1300000000 0.8000000000 337 12606 1.0000000000 1 1 1756.6500000000 100.0000000000 15 100 71.0000000000 False False 77 70 56 67 95 64 66 64 70 76 99 68 64 62 67 3372 1765.3700000000 98 3372 49 39 1764.8700000000 1766.1400000000 1.2700000000 339 3705 1.5000000000 2 2 1765.4200000000 100.0000000000 39 100 142.7948717948 False False 77 161 67 176 65 98 143 168 96 82 118 111 314 83 69 101 246 214 189 77 76 224 103 235 273 204 137 122 168 83 154 87 137 122 83 118 237 272 79 3373 1774.9100000000 98 3373 51 33 1773.9900000000 1775.8300000000 1.8400000000 340 9848 1.0000000000 1 1 1774.9100000000 100.0000000000 33 100 86.5151515151 False False 77 101 63 78 81 131 57 122 90 71 53 100 81 92 73 108 104 66 101 125 65 76 125 120 124 59 74 81 69 74 83 61 70 3374 1792.9400000000 98 3374 36 29 1792.5700000000 1793.9100000000 1.3400000000 346 1838 0.4000000000 5 5 1792.8800000000 100.0000000000 29 100 84.5172413793 False False 60 129 90 91 71 62 148 101 71 65 67 90 74 100 65 71 82 115 68 74 116 66 98 74 87 95 77 76 68 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- Alkane M000539 101 n- C18H38 InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 593-45-3 ChEBI:32926 C19641 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- A180008 101 C18H38 593-45-3 True False False 1 3375 1800.0000000000 98 3375 55 55 1799.8800000000 1800.1300000000 0.2500000000 347 5030 1.0000000000 8 23 1800.0000000000 1210.4130753522 55 100 16336.6363636364 False False 17303 17446 16515 18440 14808 15778 16543 11683 17328 14652 14860 16392 11352 17417 15220 18608 17479 16263 16991 17666 16352 17675 16574 17308 17348 17847 18423 18399 17373 14513 14236 17805 18188 16991 15759 16801 18841 16538 17031 16138 17342 17477 16764 15641 17246 13894 12953 12292 16965 16361 16512 16078 17125 15839 13142 3376 1803.5500000000 98 3376 7 7 1803.2900000000 1803.7600000000 0.4700000000 347 5446 1.0000000000 1 1 1803.5500000000 100.0000000000 7 100 180.1428571428 False False 207 65 355 389 114 66 65 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 3377 1811.6300000000 98 3377 48 48 1811.3300000000 1812.4500000000 1.1200000000 348 162 0.9237288135 79 118 1811.6000000000 374.1029866187 48 100 2941.5625000000 False False 2795 2815 2849 2610 2743 2634 2698 2728 3012 3706 2800 2573 2825 3298 4406 2753 2910 2845 2802 2819 3986 2825 3328 2849 2498 2571 3115 2742 2705 2782 2632 2766 3817 2851 2909 2735 2861 2884 3895 2856 3023 2638 2775 2767 2810 3215 3096 2643 3378 1815.5200000000 98 3378 44 40 1813.9700000000 1816.7600000000 2.7900000000 348 169 2.9090909090 9 11 1815.5200000000 194.8549298710 40 100 2212.0250000000 False False 2505 371 2786 2103 2060 1796 2127 2682 2295 2210 2500 2287 2841 2718 2913 2760 2942 2833 2528 2284 2082 2608 1976 2836 815 2214 1897 2442 1240 1460 2249 1274 2403 2648 2348 2250 2512 2545 1968 1173 3379 1839.7200000000 98 3379 49 47 1839.1800000000 1840.1700000000 0.9900000000 358 1926 7.0000000000 1 3 1839.6800000000 183.1297953685 47 100 535.8085106382 False False 439 487 457 664 627 412 592 215 434 909 482 671 619 488 655 533 638 521 471 476 725 687 864 487 536 557 686 471 509 501 311 428 421 575 685 701 459 323 618 353 535 709 117 613 689 369 464 3380 1848.4500000000 98 3380 51 48 1847.9800000000 1849.0600000000 1.0800000000 362 2154 17.3333333333 2 3 1848.4400000000 106.9800178814 48 100 260.5833333333 False False 387 905 418 141 146 169 112 192 111 319 151 106 273 284 238 202 1604 354 131 181 420 147 159 219 134 145 215 337 81 366 114 368 402 145 163 206 166 133 338 170 195 223 138 264 156 217 259 204 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 3381 1857.6800000000 98 3381 47 43 1856.7900000000 1858.2300000000 1.4400000000 365 2299 0.2000000000 9 20 1857.6100000000 326.3345955274 43 100 172.0465116279 False False 270 488 233 84 52 79 61 126 77 225 66 150 182 176 143 1009 164 72 112 274 146 101 110 108 160 180 255 69 220 299 74 71 138 60 259 122 148 144 232 93 94 151 121 3382 1866.2600000000 98 3382 47 36 1865.3900000000 1867.2000000000 1.8100000000 370 6331 1.0000000000 1 1 1866.2600000000 100.0000000000 36 100 81.5833333333 False False 58 88 59 94 70 84 66 92 74 60 80 111 94 64 72 60 76 73 100 78 144 72 71 93 81 66 95 64 84 98 73 75 99 91 108 70 3383 1874.7300000000 98 3383 58 47 1873.9300000000 1875.8900000000 1.9600000000 372 748 2.0000000000 1 1 1874.7300000000 100.0000000000 47 100 188.3191489361 False False 307 602 294 127 90 123 105 164 159 132 94 159 142 141 150 948 514 124 104 232 123 133 255 71 129 167 454 73 206 117 226 201 107 125 113 108 86 174 109 123 155 69 290 105 145 149 127 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane Alkane M000543 101 n- C19H40 InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 ChEBI:32927 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane A190001 101 C19H40 True False False 1 3384 1900.0000000000 98 3384 55 55 1899.8000000000 1900.1500000000 0.3500000000 382 5279 1.0000000000 8 34 1900.0000000000 1203.1270156120 55 100 16870.0727272727 False False 18556 18235 17532 18452 15904 17369 16138 11582 17162 14625 15604 17671 10742 18442 15089 17838 18280 17298 18116 17511 17159 18801 17706 17146 17807 18253 18538 19126 17453 13408 14825 18559 18176 18049 16881 17633 19410 16849 17289 16396 18379 17309 18570 15834 17176 14502 13554 12973 17488 16456 17293 16866 19167 17089 13588 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 3385 1916.2100000000 98 3385 15 14 1915.8200000000 1916.6600000000 0.8400000000 387 2723 0.2093023255 37 86 1916.2800000000 291.1709660642 14 100 284.7142857142 False False 478 954 217 98 76 381 143 150 122 70 389 463 118 327 79a3773a-2d31-4e93-810d-9f040895a4ab NA A194006 101 True False False 1 3386 1929.7700000000 98 3386 50 47 1929.3400000000 1930.2400000000 0.9000000000 391 3215 0.8571428571 21 21 1929.7900000000 100.0000000000 47 100 333.4042553191 False False 240 221 296 367 296 322 236 296 525 321 276 360 421 380 345 252 303 326 477 394 347 401 470 337 321 348 305 396 310 307 193 330 251 422 301 376 247 357 340 309 345 452 118 344 447 230 412 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 3387 1939.9200000000 98 3387 48 48 1939.1700000000 1940.6100000000 1.4400000000 397 1378 0.7956204379 102 137 1939.9200000000 389.0311156141 48 100 1944.7291666666 False False 2132 3292 1801 1560 1784 1781 2611 2632 1031 723 2177 2027 2445 1435 585 3378 1839 3204 3157 3898 693 3440 1205 2171 2378 3065 1298 3373 1414 2154 1476 1858 601 1354 1530 2705 1441 2676 602 3021 455 1825 1883 1950 2144 1174 463 1506 86853840-8490-4c46-9a98-0493810bcbc2 Gulonic acid Acid (Hexonic) M000598 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m1/s1 C00817 gulonate ffcc7b49-5d41-4f7b-aba3-0844d450ca1a Gulonic acid (6TMS) A196001 101 C24H60O7Si6 True False False 1 3388 1946.2100000000 98 3388 9 8 1945.9300000000 1946.6900000000 0.7600000000 399 396 0.3061224489 45 49 1946.0100000000 118.1812489849 8 100 163.0000000000 False False 180 394 92 127 68 150 155 138 3389 1954.5500000000 98 3389 68 51 1953.7700000000 1955.1400000000 1.3700000000 400 8778 1.0000000000 1 2 1954.0400000000 116.2929773890 51 100 91.6470588235 False False 95 76 97 73 99 67 87 120 98 69 83 114 54 100 116 77 73 90 99 86 88 90 85 82 266 100 87 74 104 52 81 84 87 98 80 51 104 84 100 112 106 126 62 98 108 76 58 120 82 87 69 3390 1986.2000000000 98 3390 10 10 1985.4900000000 1986.7400000000 1.2500000000 411 7135 1.0000000000 1 1 1986.2000000000 100.0000000000 10 100 67.9000000000 False False 75 62 56 92 61 66 72 60 64 71 3391 1997.4500000000 98 3391 48 48 1996.8700000000 1998.1500000000 1.2800000000 413 542 77.0000000000 1 1 1997.4500000000 100.0000000000 48 100 359.6041666666 False False 633 1230 887 250 301 257 427 361 130 281 486 336 297 185 250 353 682 371 333 100 324 572 285 490 218 340 247 511 346 381 265 337 323 183 237 294 262 261 339 381 147 324 406 581 367 248 231 211 ba71c79b-c9b1-451a-a5be-b480b5cc7d0c Palmitic acid Acid (Fatty acid trimethylsilyl ester) M000483 101 n- C16H32O2 InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) 57-10-3 CHEBI:15756 C00249 palmitic acid e8976ad5-04d7-4c42-8897-efcb2ca0a171 Hexadecanoic acid (1TMS) A205001 101 C19H40O2Si True False False 1 3392 2044.2200000000 98 3392 56 55 2043.7500000000 2044.6400000000 0.8900000000 429 3725 0.4666666666 13 15 2044.2300000000 551.4124968393 55 100 382.0181818181 False False 330 266 330 409 380 318 380 359 315 450 352 428 308 347 354 379 345 343 459 342 471 284 316 329 296 418 355 1467 390 380 343 358 350 342 327 368 367 321 400 346 329 303 379 434 351 473 410 390 343 371 364 369 313 356 404 3393 2070.8000000000 98 3393 50 48 2070.2300000000 2071.2600000000 1.0300000000 438 2838 12.0000000000 1 2 2070.7700000000 105.7430129941 48 100 250.3750000000 False False 210 492 269 247 263 180 259 276 171 230 290 216 266 282 165 303 274 298 290 343 199 334 274 310 227 271 278 332 251 207 256 235 163 156 228 254 210 228 202 327 163 275 286 178 246 200 171 233 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 3394 2078.5500000000 98 3394 48 48 2077.8700000000 2079.1000000000 1.2300000000 441 3994 0.8066298342 123 181 2078.5000000000 350.2515522407 48 100 1322.0833333333 False False 719 1595 721 1303 1320 1307 1854 1555 1254 1142 1265 1423 1826 1486 983 1991 738 1715 1727 1961 1039 1692 1312 1495 1634 1692 1296 2041 1252 883 1259 667 1108 1056 1488 1558 1392 1437 1005 1772 681 1244 1280 705 1179 1234 840 1334 3395 2089.2600000000 98 3395 65 48 2088.5900000000 2090.1700000000 1.5800000000 445 891 2.0000000000 1 1 2089.2600000000 100.0000000000 48 100 171.9375000000 False False 371 682 179 278 144 215 140 167 169 118 240 124 210 157 121 151 458 177 153 100 167 138 157 191 124 115 127 190 114 96 235 168 70 112 136 116 133 108 119 156 94 90 251 202 116 135 120 119 3396 2130.2200000000 98 3396 56 48 2129.5800000000 2130.8800000000 1.3000000000 456 7759 1.0000000000 1 1 2130.2200000000 100.0000000000 48 100 104.7291666666 False False 133 97 108 91 123 109 96 96 91 117 130 105 114 112 106 116 102 103 123 124 101 127 103 100 95 117 120 109 100 78 92 97 98 89 107 119 98 119 93 143 86 102 79 69 100 96 92 102 3397 2136.9000000000 98 3397 48 48 2136.3300000000 2137.3200000000 0.9900000000 457 1716 52.0000000000 1 1 2136.9000000000 100.0000000000 48 100 5626.7708333333 False False 6088 3570 5400 6283 5593 6193 5561 6128 5560 5633 5960 6408 5560 5636 6172 5519 5610 5415 5383 4887 5791 5974 6109 6069 5654 5283 5721 5914 5597 4764 5859 6086 5458 6028 5867 5522 6001 5993 5672 4579 3810 5516 5456 5157 6036 6026 5689 5895 3398 2138.2000000000 98 3398 7 7 2138.0300000000 2138.5500000000 0.5200000000 458 816 1.0000000000 1 1 2138.2000000000 100.0000000000 7 100 4763.4285714285 False False 4835 4916 3594 5483 5523 5507 3486 3399 2151.0800000000 98 3399 8 8 2150.7600000000 2151.5200000000 0.7600000000 462 14177 1.0000000000 1 1 2151.0800000000 100.0000000000 8 100 64.5000000000 False False 81 63 68 57 61 60 65 61 3400 2187.6500000000 98 3400 69 47 2186.4700000000 2188.3900000000 1.9200000000 470 12991 1.0000000000 1 1 2187.6500000000 100.0000000000 47 100 90.8297872340 False False 82 135 94 74 72 85 88 82 104 112 91 132 109 102 92 76 109 145 94 75 101 75 67 88 71 79 139 73 155 73 64 93 118 79 77 103 99 65 58 68 125 65 97 58 75 81 70 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 3401 2200.0000000000 98 3401 55 55 2199.8500000000 2200.2700000000 0.4200000000 475 2785 0.9333333333 9 45 2200.0000000000 2751.1064770470 55 100 15556.4727272727 False False 16537 15544 15968 17314 14994 16926 15450 9859 16362 13710 14373 16475 9543 17882 13273 17156 17484 15376 15917 16259 15301 16228 16721 16794 16286 16562 16794 17779 16618 13503 13747 17933 16981 16885 14199 16445 18669 16331 16121 15298 15945 18004 16075 14960 15305 12675 11804 11285 15904 16168 15377 14660 17109 15696 13042 3402 2241.1900000000 98 3402 56 55 2240.3000000000 2241.7000000000 1.4000000000 483 3276 9.0000000000 1 1 2241.1900000000 100.0000000000 55 100 753.5636363636 False False 534 611 616 723 832 634 721 607 569 794 959 986 617 666 796 764 748 903 952 787 746 452 587 860 598 706 603 1538 578 815 743 714 619 912 799 673 710 760 715 886 629 665 710 1006 756 774 907 690 835 787 791 839 683 719 822 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 3403 2278.2600000000 98 3403 49 49 2277.5900000000 2278.6800000000 1.0900000000 492 1494 0.8173913043 45 115 2278.2100000000 1255.3347480965 49 100 7389.8571428571 False False 6051 7896 7454 7566 7425 6961 8488 7595 7022 7095 8353 7516 9212 7407 6454 8220 7882 9135 8713 8508 6803 8497 7447 8742 7316 8173 7955 8647 8241 5937 8206 6200 6367 7328 8098 7476 8390 7693 6274 8078 4939 71 7268 8299 5417 8659 7343 5993 7293 3404 2283.8800000000 98 3404 48 48 2283.2100000000 2284.7800000000 1.5700000000 493 8462 1.0000000000 1 1 2283.8800000000 100.0000000000 48 100 169.6041666666 False False 128 236 133 180 170 192 221 195 113 164 204 181 157 127 105 260 166 181 191 239 137 156 170 256 134 207 172 157 145 118 200 147 131 152 158 179 186 140 155 189 94 190 198 125 180 173 155 194 3405 2293.5000000000 98 3405 13 12 2292.8600000000 2294.1100000000 1.2500000000 499 3889 2.0000000000 1 1 2293.5000000000 100.0000000000 12 100 64.5000000000 False False 101 57 57 67 58 62 51 56 63 67 64 71 3406 2326.2500000000 98 3406 15 13 2325.8600000000 2326.8600000000 1.0000000000 505 1 0.2857142857 32 35 2326.5300000000 116.5655087285 13 100 105.2307692307 False False 62 167 91 152 87 84 112 60 123 96 66 148 120 3407 2351.7200000000 98 3407 57 45 2350.7100000000 2352.3000000000 1.5900000000 514 3662 6.0000000000 1 1 2351.7200000000 100.0000000000 45 100 134.9777777777 False False 227 472 346 99 95 83 133 98 97 140 99 129 74 77 333 144 137 77 124 111 151 185 66 134 138 143 90 105 120 178 85 94 99 110 90 102 97 156 71 139 119 178 79 162 88 3408 2403.4300000000 98 3408 66 40 2402.1700000000 2404.5800000000 2.4100000000 525 12069 1.0000000000 1 1 2403.4300000000 100.0000000000 40 100 81.6500000000 False False 107 91 83 103 79 66 71 100 134 71 71 98 57 66 110 69 90 116 57 81 68 70 66 62 62 98 88 89 69 65 70 92 78 93 92 78 85 79 78 64 3409 2601.9400000000 98 3409 62 55 2601.3600000000 2602.7400000000 1.3800000000 566 10830 1.0000000000 1 1 2601.9400000000 100.0000000000 55 100 178.2363636363 False False 183 153 170 205 166 197 148 104 233 205 171 181 127 188 105 197 175 178 264 131 151 181 204 169 200 224 226 234 210 131 82 224 170 122 189 204 244 184 231 163 182 237 228 217 172 131 158 125 143 132 175 171 188 190 130 3410 2616.6300000000 98 3410 47 47 2615.9800000000 2617.0900000000 1.1100000000 569 1158 44.0000000000 1 1 2616.6300000000 100.0000000000 47 100 1501.2127659574 False False 1435 1394 1497 1369 1264 1461 1374 1427 1850 1658 1285 1455 1426 1468 2018 1425 1499 1523 1393 1470 1877 1508 1777 1470 1244 1395 1391 1490 1882 1468 1243 1473 1759 1650 1206 1442 1232 1528 1865 1454 1375 1351 1392 1806 1552 1659 1377 3411 2620.6800000000 98 3411 46 43 2619.1700000000 2622.4700000000 3.3000000000 569 1110 0.8181818181 41 44 2621.6300000000 178.3253428884 43 100 1141.6511627907 False False 530 514 401 706 1315 1346 1639 1309 1061 704 1428 692 1745 1505 311 1425 1272 1560 1738 1518 1493 1463 1071 1504 553 1360 1547 1133 181 1509 1084 197 1424 1174 1573 1509 1422 1346 469 1378 853 1470 659 3412 2660.9500000000 98 3412 11 9 2660.2500000000 2661.4400000000 1.1900000000 581 6754 1.0000000000 1 1 2660.9500000000 100.0000000000 9 100 64.6666666666 False False 73 66 70 62 74 64 62 52 59 3413 2786.3400000000 98 3413 58 55 2785.7100000000 2786.9600000000 1.2500000000 615 613 0.5714285714 2 7 2786.3400000000 116.7804545624 55 100 383.1818181818 False False 440 268 451 488 329 443 288 195 377 562 370 332 226 404 290 362 470 352 503 295 284 424 422 309 507 468 439 425 439 423 340 406 432 313 397 313 460 458 519 386 379 478 420 344 281 519 295 249 302 334 312 426 495 367 265 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- Alkane M000563 101 n- C28H58 InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 630-02-4 ChEBI:32943 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- A280001 101 C28H58 630-02-4 True False False 1 3414 2800.0000000000 98 3414 55 55 2799.6400000000 2800.3400000000 0.7000000000 617 4134 0.8214285714 11 28 2800.0000000000 516.6137357380 55 100 5219.7636363636 False False 5760 4949 5955 5682 4668 5444 4839 3302 6031 5481 5107 4671 3142 5842 4248 5804 6440 4965 6226 4729 4347 6267 5443 4849 5894 6043 5640 5971 6437 4560 4324 5843 5693 4631 4769 5335 6323 5422 5692 4785 5720 5883 5720 4878 4470 5444 4235 3229 4757 4842 4304 5885 6134 5477 4556 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- Alkane M000567 101 n- C32H66 InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3 544-85-4 ChEBI:36020 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- A320001 101 C32H66 544-85-4 True False False 1 3415 3200.0000000000 98 3415 55 55 3199.6600000000 3200.3300000000 0.6700000000 712 5153 0.7500000000 11 16 3200.0000000000 161.3492897944 55 100 1396.3636363636 False False 1560 731 2326 1307 779 2296 841 456 2140 2096 910 742 489 1528 668 1395 1778 781 1887 913 769 1997 1896 990 2361 1535 1509 1400 2279 703 884 1972 1759 853 904 1579 1533 1950 2824 873 1659 1786 2384 1072 719 1916 657 562 724 735 683 2619 2012 2214 865 3416 3599.9000000000 98 3416 72 54 3598.6400000000 3600.6300000000 1.9900000000 805 11788 1.0000000000 1 1 3599.9000000000 100.0000000000 54 100 156.7777777777 False False 145 69 148 199 176 204 98 78 219 253 147 159 104 131 162 168 66 226 72 123 194 142 107 205 132 94 213 221 95 131 182 175 115 124 159 151 131 245 113 187 110 281 177 114 249 104 246 107 119 120 223 207 219 127 3417 956.0900000000 99 3417 57 55 955.7200000000 956.6400000000 0.9200000000 1 11344 1.0000000000 1 1 956.0900000000 100.0000000000 55 100 273.3090909090 False False 267 210 138 282 320 264 169 209 293 315 334 315 264 311 322 336 187 313 359 63 315 260 299 322 342 254 305 291 294 382 264 280 342 305 322 306 220 164 258 281 285 309 294 312 315 310 229 206 123 171 308 360 249 263 221 3418 959.7600000000 99 3418 55 55 959.5400000000 960.5500000000 1.0100000000 3 4587 6.0000000000 1 1 959.7600000000 100.0000000000 55 100 2157.0000000000 False False 5492 9862 19795 1460 1428 1110 1074 448 1247 860 1106 1281 472 1325 559 1272 1096 1303 1561 738 947 13061 1461 1288 1320 1282 1389 1438 1868 1297 1404 1265 1509 1435 3744 1383 6024 1033 1000 1318 1398 1208 1298 1332 1447 832 1210 505 811 879 4275 1336 1181 1070 898 3419 966.0800000000 99 3419 52 50 965.5700000000 966.5000000000 0.9300000000 7 8865 1.0000000000 1 1 966.0800000000 100.0000000000 50 100 165.5200000000 False False 220 171 216 169 174 235 196 150 161 188 73 240 142 211 238 155 99 111 212 186 163 182 74 172 146 208 123 200 149 210 133 181 232 265 61 129 145 166 149 183 181 156 70 128 138 179 187 171 67 181 3420 969.4500000000 99 3420 40 39 969.1700000000 969.8900000000 0.7200000000 8 7419 1.0000000000 1 1 969.4500000000 100.0000000000 39 100 120.4102564102 False False 158 126 60 58 83 177 223 85 115 84 90 181 75 243 97 73 155 89 94 66 135 117 111 157 70 84 109 86 166 128 122 90 154 132 187 54 156 131 175 3421 972.6900000000 99 3421 47 32 971.6800000000 973.6000000000 1.9200000000 8 5425 1.0000000000 1 1 972.6900000000 100.0000000000 32 100 142.3750000000 False False 102 110 101 64 106 92 109 86 103 92 807 85 175 73 109 77 101 801 101 128 87 101 111 72 80 69 83 97 130 119 72 113 3422 974.4700000000 99 3422 8 8 974.0700000000 974.6700000000 0.6000000000 9 14726 1.0000000000 1 1 974.4700000000 100.0000000000 8 100 699.1250000000 False False 1049 810 420 752 816 903 750 93 3423 976.2500000000 99 3423 48 47 975.0900000000 977.7500000000 2.6600000000 9 10451 0.6666666666 3 3 976.3500000000 100.0000000000 47 100 707.0212765957 False False 776 947 803 838 940 417 577 987 872 834 701 792 492 745 577 677 799 817 99 680 519 828 667 775 770 73 383 722 904 847 677 720 739 706 669 760 694 1010 694 576 373 846 879 693 802 684 850 3424 979.7700000000 99 3424 21 15 979.2700000000 980.3100000000 1.0400000000 9 12426 1.0000000000 1 1 979.7700000000 100.0000000000 15 100 77.0666666666 False False 85 61 98 76 102 60 89 70 59 72 71 72 67 92 82 3425 981.2000000000 99 3425 26 18 980.6300000000 982.0100000000 1.3800000000 9 9604 1.0000000000 1 1 981.2000000000 100.0000000000 18 100 83.2777777777 False False 66 117 82 100 56 115 105 60 65 88 84 62 62 87 87 114 82 67 3426 983.2800000000 99 3426 21 15 982.3300000000 984.1200000000 1.7900000000 9 8156 1.0000000000 1 1 983.2800000000 100.0000000000 15 100 72.0666666666 False False 70 68 57 85 62 67 106 73 69 108 56 62 82 53 63 3427 985.5500000000 99 3427 7 7 985.0600000000 986.2300000000 1.1700000000 10 6278 1.0000000000 1 1 985.5500000000 100.0000000000 7 100 67.5714285714 False False 62 79 65 68 83 53 63 3428 988.2800000000 99 3428 74 46 987.2800000000 989.2500000000 1.9700000000 11 2146 1.0000000000 1 1 988.2800000000 100.0000000000 46 100 103.4782608695 False False 134 126 99 171 112 93 69 63 85 93 75 114 98 111 156 86 89 60 179 138 66 105 83 134 126 123 97 78 132 122 107 138 72 89 136 91 95 84 58 91 69 130 108 108 106 61 3429 991.3400000000 99 3429 16 16 990.5100000000 991.9100000000 1.4000000000 13 14390 1.0000000000 1 1 991.3400000000 100.0000000000 16 100 66.6875000000 False False 54 65 91 75 61 88 58 54 56 60 66 76 56 67 61 79 3430 995.6800000000 99 3430 58 49 995.0700000000 996.5400000000 1.4700000000 16 13110 1.0000000000 1 1 995.6800000000 100.0000000000 49 100 167.7346938775 False False 206 131 69 170 152 113 146 261 167 129 183 149 190 233 176 181 187 169 206 174 184 171 178 212 183 184 110 94 246 194 132 183 137 122 163 165 205 257 202 171 158 159 179 78 67 115 190 219 169 dbf497d1-4529-4457-841e-9d33cdf22b1c Decane, n- Alkane M000515 101 n- C10H22 InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3 124-18-5 ChEBI:41808 dbf497d1-4529-4457-841e-9d33cdf22b1c Decane, n- A100003 101 C10H22 124-18-5 True False False 1 3431 1000.0000000000 99 3431 55 55 999.8800000000 1000.1200000000 0.2400000000 17 6251 0.8571428571 2 7 1000.0000000000 377.7512958204 55 100 5759.7090909090 False False 5849 4818 6334 6026 5821 6430 5311 5472 6413 7408 6290 5544 5480 6099 5550 5965 5447 5695 6532 3598 6080 6072 5909 5717 6227 6072 6037 5886 5925 5775 5787 6246 6374 5105 5928 6351 6079 5342 5655 5920 6105 6310 6618 5874 5287 6217 5408 4521 3892 4213 4997 6435 6066 6051 4221 3432 1006.4000000000 99 3432 22 18 1005.4300000000 1006.9800000000 1.5500000000 20 5826 0.6666666666 2 3 1006.8900000000 100.0000000000 18 100 72.2777777777 False False 76 82 90 120 66 60 68 66 78 64 62 65 59 64 75 64 71 71 3433 1014.6800000000 99 3433 63 54 1013.9900000000 1015.5000000000 1.5100000000 24 10268 1.0000000000 1 1 1014.6800000000 100.0000000000 54 100 117.7962962962 False False 114 122 103 126 150 110 106 88 123 103 126 134 121 128 86 106 118 134 136 101 142 91 113 103 159 102 101 107 100 113 102 109 160 132 123 120 121 95 182 135 113 125 153 127 93 115 89 80 73 112 149 115 135 137 3434 1019.2500000000 99 3434 60 50 1017.5100000000 1020.7300000000 3.2200000000 24 6498 1.0000000000 5 5 1019.2300000000 100.0000000000 50 100 244.9000000000 False False 248 76 254 261 147 205 259 215 218 289 256 305 275 302 234 239 160 291 285 280 253 304 284 273 288 276 194 197 290 315 249 268 103 197 254 242 291 265 295 257 293 294 216 221 154 163 284 285 255 186 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 3435 1031.5000000000 99 3435 56 55 1030.9100000000 1032.5000000000 1.5900000000 29 3799 0.8846153846 20 26 1031.5000000000 274.6781523466 55 100 762.9090909090 False False 838 1255 346 1051 924 652 373 228 806 331 419 1000 239 1066 245 988 402 1114 1261 379 392 934 900 939 494 1225 1086 1173 939 859 613 1054 1000 1016 921 713 551 571 629 1004 990 1150 834 898 1032 266 798 180 361 374 585 1002 1087 853 620 3436 1040.6300000000 99 3436 47 41 1040.1800000000 1041.9900000000 1.8100000000 32 5345 1.0000000000 1 1 1040.6300000000 100.0000000000 41 100 253.6829268292 False False 306 406 130 91 148 58 252 188 138 151 194 287 110 355 569 165 323 324 308 305 454 239 98 248 583 326 133 118 325 397 321 414 194 243 138 239 127 260 281 347 108 3437 1045.0400000000 99 3437 46 42 1044.5800000000 1046.2900000000 1.7100000000 33 3814 1.0000000000 1 2 1045.4700000000 110.6704575066 42 100 431.2619047619 False False 618 296 230 143 207 393 802 223 482 214 903 979 149 57 272 166 124 874 360 930 170 447 225 974 376 724 193 317 789 635 328 550 148 739 334 736 73 127 289 597 463 457 3438 1084.8800000000 99 3438 58 50 1084.0600000000 1085.6400000000 1.5800000000 48 12620 1.0000000000 2 2 1084.8200000000 100.0000000000 50 100 167.2400000000 False False 183 105 325 143 91 334 243 107 157 126 197 91 90 323 189 301 93 109 209 213 155 104 212 131 126 115 144 110 197 110 115 91 115 268 356 327 119 102 133 142 151 78 105 301 139 148 135 177 90 237 3439 1088.1100000000 99 3439 11 8 1087.5300000000 1088.9100000000 1.3800000000 48 10777 1.0000000000 1 1 1088.1100000000 100.0000000000 8 100 89.0000000000 False False 102 100 102 69 108 61 92 78 3440 1094.7700000000 99 3440 39 30 1093.8600000000 1095.9000000000 2.0400000000 52 9311 1.0000000000 1 1 1094.7700000000 100.0000000000 30 100 71.9333333333 False False 57 75 71 108 86 73 81 59 67 60 80 82 66 82 65 71 71 60 73 67 57 60 55 68 91 83 74 69 77 70 3441 1104.2600000000 99 3441 54 49 1103.1300000000 1105.1500000000 2.0200000000 56 4486 0.6250000000 1 8 1104.1400000000 771.5750789903 49 100 242.4489795918 False False 88 173 107 124 117 97 1038 137 510 415 156 724 1028 90 88 88 62 738 132 69 125 461 91 53 129 101 114 82 54 136 176 64 135 98 406 106 81 105 91 377 99 547 302 828 71 67 410 434 156 3442 1131.1800000000 99 3442 54 50 1130.4700000000 1132.2400000000 1.7700000000 70 1864 2.8333333333 4 6 1131.1800000000 112.1024353352 50 100 827.1200000000 False False 106 1497 197 257 1833 1037 856 89 709 3859 680 668 1262 633 898 2002 437 339 1756 363 178 120 326 507 268 135 2253 299 478 435 1399 2082 347 906 265 126 315 422 457 67 1478 884 1044 1479 2199 262 630 563 198 1756 3443 1140.1700000000 99 3443 68 52 1139.1200000000 1141.1200000000 2.0000000000 71 5077 1.0000000000 1 1 1140.1700000000 100.0000000000 52 100 173.7884615384 False False 157 77 255 168 79 90 107 184 68 107 293 99 142 110 232 61 246 264 91 249 146 151 203 122 274 246 243 142 239 135 189 212 304 184 100 133 62 145 234 256 191 153 277 349 193 123 89 216 178 178 186 105 3444 1146.8000000000 99 3444 70 55 1146.1200000000 1147.8900000000 1.7700000000 72 14239 1.0000000000 1 1 1146.8000000000 100.0000000000 55 100 220.0909090909 False False 244 128 207 242 202 193 155 231 209 347 144 168 200 235 174 259 189 169 564 155 151 236 186 162 250 284 249 280 136 151 201 217 211 161 159 239 254 247 308 155 243 188 268 208 137 484 298 230 140 182 132 256 275 199 213 3445 1157.8500000000 99 3445 49 49 1157.2000000000 1158.9000000000 1.7000000000 77 12868 1.0000000000 1 1 1157.8500000000 100.0000000000 49 100 290.9183673469 False False 301 332 263 318 278 275 277 253 146 282 388 341 432 318 293 357 295 303 293 204 349 389 366 298 253 283 358 296 260 276 280 266 308 232 283 328 340 265 203 327 52 236 359 341 110 327 365 244 312 556ea0ef-8989-41ae-8023-7703dac7160c D116201 A116012 101 True False False 1 3446 1162.3300000000 99 3446 55 55 1162.0800000000 1162.9100000000 0.8300000000 78 4722 0.9000000000 5 10 1162.3300000000 201.8430342470 55 100 540.6181818181 False False 373 412 386 522 446 409 408 762 435 568 573 987 618 387 675 489 340 551 1089 379 663 400 367 449 410 945 399 533 403 488 386 500 356 628 491 458 469 822 566 569 415 572 408 1010 447 581 985 631 385 336 465 418 488 989 493 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline 9605bd7c-d569-4828-ad7f-6ed100146953 Proline (1TMS) A117006 101 C8H17NO2Si True False False 1 3447 1178.6800000000 99 3447 47 45 1177.9800000000 1180.1400000000 2.1600000000 86 3774 0.8275862068 10 29 1178.6000000000 375.7819495013 45 100 2591.4888888888 False False 4730 7017 2853 2291 2443 913 1797 4246 537 2328 1292 1371 831 76 3292 5859 6366 4264 7493 76 5585 464 3361 2633 3989 751 5363 819 2959 1672 3350 525 1333 3628 1394 4378 76 3985 1265 1227 4285 1949 544 71 936 3448 1182.7800000000 99 3448 22 17 1182.3800000000 1183.6500000000 1.2700000000 88 6169 1.0000000000 1 2 1182.8200000000 100.0000000000 17 100 89.6470588235 False False 82 120 62 123 57 83 128 132 80 106 58 68 51 111 113 84 66 3449 1189.0600000000 99 3449 39 28 1188.0500000000 1189.4200000000 1.3700000000 89 8645 1.0000000000 1 1 1189.0600000000 100.0000000000 28 100 77.0714285714 False False 53 75 120 106 76 97 82 60 76 60 60 62 58 71 77 70 77 99 57 80 70 105 75 64 66 84 95 83 3450 1194.9000000000 99 3450 16 12 1194.5100000000 1195.5700000000 1.0600000000 91 7548 1.0000000000 1 1 1194.9000000000 100.0000000000 12 100 154.9166666666 False False 189 183 168 160 186 173 130 115 125 149 135 146 3451 1196.6500000000 99 3451 42 42 1196.1300000000 1197.4000000000 1.2700000000 91 6011 1.0000000000 1 1 1196.6500000000 100.0000000000 42 100 5039.9285714285 False False 1878 995 5569 1315 1474 5104 9622 814 2318 2325 6320 31612 1903 75 2623 443 2397 10645 1333 5812 1596 898 1935 8676 2376 3023 2706 13178 19667 4151 1457 4587 1465 11585 486 5826 725 1209 4141 8754 15428 3231 3452 1200.0500000000 99 3452 55 55 1199.9400000000 1200.1700000000 0.2300000000 93 8524 0.6666666666 1 3 1200.0500000000 1502.5329287479 55 100 15836.9454545455 False False 18766 18726 16439 18837 16505 15945 14220 13487 18954 17467 12434 9833 13344 19057 15739 18592 15666 11291 14019 13374 17793 18323 18517 17082 19298 15054 19889 15839 18367 15446 14814 15686 19037 13377 16869 17229 17782 14182 12806 12839 19263 16820 19302 9874 16718 15799 11964 14804 13007 13619 17332 17382 15267 13664 13293 3453 1206.7600000000 99 3453 18 13 1206.4100000000 1207.8600000000 1.4500000000 95 13533 1.0000000000 1 1 1206.7600000000 100.0000000000 13 100 101.4615384615 False False 69 146 99 144 53 131 63 78 125 95 81 119 116 3454 1215.5800000000 99 3454 28 23 1214.9100000000 1216.3500000000 1.4400000000 99 12550 1.0000000000 1 1 1215.5800000000 100.0000000000 23 100 70.3913043478 False False 80 62 57 77 61 69 63 58 67 69 61 64 78 74 74 80 75 73 91 67 68 63 88 3455 1222.4200000000 99 3455 64 43 1221.5800000000 1223.1800000000 1.6000000000 103 5783 2.0000000000 1 1 1222.4200000000 100.0000000000 43 100 95.2558139534 False False 59 77 84 83 78 59 79 189 120 64 121 99 124 173 73 74 60 157 81 138 78 81 71 85 62 74 127 71 100 85 85 60 187 84 58 166 103 87 86 85 74 130 65 3456 1229.6000000000 99 3456 59 45 1228.2500000000 1230.5600000000 2.3100000000 105 8103 1.0000000000 1 1 1229.6000000000 100.0000000000 45 100 85.2666666666 False False 75 92 65 62 67 62 115 78 78 105 113 120 70 93 85 78 85 90 74 76 108 102 103 70 98 71 114 58 77 62 84 77 76 89 89 63 127 88 63 130 101 64 92 72 76 3457 1235.9300000000 99 3457 62 55 1234.1100000000 1236.5300000000 2.4200000000 108 8918 1.0000000000 1 1 1235.9300000000 100.0000000000 55 100 797.8909090909 False False 594 646 874 1139 618 538 613 618 802 930 699 880 670 602 747 688 777 941 1096 1037 493 681 780 676 833 1018 955 1073 709 718 888 967 601 922 364 1208 427 1855 1142 834 720 902 651 838 769 769 999 751 753 720 284 827 888 903 457 3458 1241.3500000000 99 3458 20 15 1240.9400000000 1242.0300000000 1.0900000000 110 3526 0.4000000000 4 5 1241.3500000000 141.2941021656 15 100 99.1333333333 False False 124 119 68 74 58 194 59 120 64 60 93 146 62 110 136 3459 1248.2000000000 99 3459 50 42 1247.4900000000 1249.2300000000 1.7400000000 113 5428 1.0000000000 1 1 1248.2000000000 100.0000000000 42 100 208.9285714285 False False 249 92 59 305 274 105 342 375 124 228 142 275 348 129 80 331 197 297 246 63 244 151 190 89 286 265 434 118 162 95 380 61 68 251 195 271 269 76 107 166 371 265 3460 1253.0900000000 99 3460 47 47 1252.4900000000 1253.5300000000 1.0400000000 114 4352 0.9122807017 38 57 1253.0500000000 475.7407075303 47 100 1133.5106382978 False False 935 695 1494 1154 1001 1059 1708 827 484 1397 1314 978 1069 751 1125 1212 1768 1396 1650 565 1646 1119 1241 1402 1271 1273 1859 1106 817 1458 975 400 1452 1279 1561 1313 1296 445 1762 407 861 930 782 1393 1246 620 779 3461 1259.5300000000 99 3461 55 55 1259.0600000000 1259.9000000000 0.8400000000 118 3851 8.5000000000 2 2 1259.5100000000 100.0000000000 55 100 1315.0181818181 False False 1139 1435 1206 1439 1290 1218 1159 1058 1321 1233 1389 1588 1109 1178 1258 1234 1247 1405 1645 1298 1214 1241 1234 1200 1518 1672 1122 1497 1325 1255 1255 1400 1261 1603 1304 1214 1254 1655 1403 1451 1228 1448 1287 1517 1319 1067 1283 1079 1154 1268 1158 1309 1357 1695 1230 3462 1273.2100000000 99 3462 57 55 1272.6600000000 1273.9400000000 1.2800000000 121 12452 1.0000000000 1 1 1273.2100000000 100.0000000000 55 100 260.7454545454 False False 245 185 274 198 250 313 246 226 317 239 212 243 197 296 159 302 143 242 357 211 136 305 340 232 331 292 340 266 308 260 262 330 332 224 269 308 228 322 379 237 322 256 354 223 242 239 189 228 200 243 151 302 268 316 252 3463 1289.9600000000 99 3463 57 51 1289.3400000000 1290.5600000000 1.2200000000 128 3951 12.0000000000 1 1 1289.9600000000 100.0000000000 51 100 194.5490196078 False False 189 360 147 239 202 169 168 58 220 58 186 177 200 270 130 193 227 150 205 280 231 223 143 291 246 208 206 174 237 271 247 139 193 171 110 240 221 228 233 191 208 295 132 63 131 147 110 222 254 174 155 3464 1296.1800000000 99 3464 55 54 1294.7900000000 1296.6600000000 1.8700000000 130 1988 0.1034482758 3 58 1296.3200000000 16462.5635340671 54 100 3402.7037037037 False False 2231 20432 1038 1152 4195 11252 115 2080 100 1054 155 118 2423 71 1069 23825 330 212 23994 87 3719 4105 1942 7889 220 2348 374 1913 952 8178 424 2031 398 1812 3737 6909 685 399 565 2100 811 3115 168 1705 104 220 132 13074 12197 1992 1141 368 148 1938 3465 1301.7100000000 99 3465 67 49 1299.5300000000 1302.7200000000 3.1900000000 132 6868 1.0000000000 1 1 1301.7100000000 100.0000000000 49 100 209.8163265306 False False 202 306 263 164 155 110 316 175 149 167 195 115 192 67 158 344 93 240 209 294 320 188 210 74 230 156 275 92 254 81 181 191 196 134 82 138 211 75 354 166 181 141 189 269 1303 166 101 89 320 37e8fffb-70da-4399-b724-476bd8715ef0 Succinic acid Acid (Dicarboxylic) M000074 101 C4H6O4 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) 110-15-6 ChEBI:15741 C00042 succinate 1f4c55c2-6f41-4b79-b994-aacdf9d87c19 Succinic acid (2TMS) A134001 101 C10H22O4Si2 40309-57-7 True False False 1 3466 1309.3000000000 99 3466 48 48 1308.7700000000 1309.8200000000 1.0500000000 136 1808 0.7500000000 23 24 1309.2200000000 115.5185448580 48 100 333.9166666666 False False 298 463 273 261 261 281 251 285 338 752 220 303 204 322 611 248 415 291 254 288 896 265 361 385 190 203 373 317 272 198 192 229 634 282 281 214 241 207 756 246 500 224 197 327 269 273 563 314 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 3467 1319.2100000000 99 3467 52 50 1318.4700000000 1319.6600000000 1.1900000000 140 3075 0.9473684210 43 57 1319.2300000000 399.1713784995 50 100 721.9200000000 False False 189 403 248 827 559 643 1038 653 86 735 750 724 732 948 608 951 940 275 777 766 893 1029 795 726 1041 741 714 698 1175 766 435 818 197 1170 404 964 863 970 689 1049 782 119 920 961 750 363 676 888 963 685 3468 1323.5300000000 99 3468 31 26 1323.0300000000 1324.2700000000 1.2400000000 142 12925 1.0000000000 1 1 1323.5300000000 100.0000000000 26 100 83.0000000000 False False 74 190 85 59 62 85 103 92 71 70 100 97 73 74 104 65 69 115 97 53 71 76 71 66 66 70 3469 1335.2300000000 99 3469 52 52 1334.7600000000 1335.6600000000 0.9000000000 147 11751 1.0000000000 1 1 1335.2300000000 100.0000000000 52 100 356.7307692307 False False 203 202 476 408 238 475 56 199 466 463 371 355 365 438 445 276 552 316 136 81 449 221 389 229 501 225 416 402 414 296 497 431 310 481 436 237 400 311 334 217 386 489 199 664 329 533 507 524 236 274 232 460 3470 1345.1000000000 99 3470 49 49 1344.6100000000 1345.4600000000 0.8500000000 153 3508 0.4000000000 6 10 1345.0800000000 518.6007924860 49 100 309.0612244897 False False 134 207 173 355 291 370 300 288 350 490 306 309 261 372 429 299 68 146 223 270 278 586 296 432 266 325 290 369 272 306 168 386 191 539 336 300 299 330 210 499 362 500 233 274 152 249 324 398 333 3471 1350.2400000000 99 3471 53 53 1349.8900000000 1350.8100000000 0.9200000000 154 4226 1.6666666666 1 3 1350.2400000000 454.9220264928 53 100 678.3018867924 False False 381 631 899 535 484 839 1363 189 467 604 500 186 1045 224 650 2469 495 155 2551 213 320 433 719 961 464 569 512 574 559 1009 403 544 538 556 938 626 735 392 500 504 490 801 426 633 519 390 1843 1766 619 417 466 210 634 3472 1361.9600000000 99 3472 17 11 1361.1900000000 1362.7300000000 1.5400000000 158 8701 1.0000000000 1 1 1361.9600000000 100.0000000000 11 100 72.5454545454 False False 80 62 64 91 73 74 75 57 73 68 81 3473 1368.4100000000 99 3473 39 37 1367.8900000000 1369.0500000000 1.1600000000 161 2874 3.0000000000 1 1 1368.4100000000 100.0000000000 37 100 143.1891891891 False False 69 128 242 90 106 161 207 63 115 228 92 368 78 341 132 148 105 239 126 124 66 87 104 143 101 193 92 68 129 72 85 340 284 137 55 99 81 3474 1373.9300000000 99 3474 74 48 1373.3000000000 1375.1200000000 1.8200000000 163 5668 2.0000000000 1 1 1373.9300000000 100.0000000000 48 100 196.1875000000 False False 160 205 224 188 180 189 217 247 334 173 164 260 352 209 175 405 190 257 146 184 245 134 167 204 126 131 283 245 124 109 135 114 176 151 133 140 132 133 378 222 159 330 221 155 152 116 190 153 3475 1381.3500000000 99 3475 61 40 1380.8800000000 1382.1300000000 1.2500000000 166 14760 1.0000000000 1 1 1381.3500000000 100.0000000000 40 100 77.1500000000 False False 60 86 103 54 59 87 98 87 98 77 91 80 68 64 67 82 92 67 67 67 65 80 86 83 69 68 98 82 55 93 69 75 103 69 58 84 67 84 78 66 3476 1390.2500000000 99 3476 48 48 1389.9200000000 1390.5700000000 0.6500000000 171 4962 4.0000000000 1 1 1390.2500000000 100.0000000000 48 100 303.2291666666 False False 197 445 250 246 300 216 224 232 358 459 280 267 204 351 518 280 323 282 227 436 482 459 371 247 264 323 388 248 309 251 233 181 380 328 265 210 285 244 454 316 338 234 250 193 241 325 366 275 3477 1394.7800000000 99 3477 37 26 1393.9800000000 1395.9300000000 1.9500000000 174 12466 0.6666666666 3 3 1394.7800000000 100.0000000000 26 100 68.1923076923 False False 104 68 66 62 54 70 70 73 67 62 66 78 60 72 64 62 65 71 81 69 58 64 62 70 70 65 3478 1400.6100000000 99 3478 19 16 1399.9600000000 1401.4000000000 1.4400000000 178 11255 1.0000000000 1 1 1400.6100000000 100.0000000000 16 100 82.6250000000 False False 107 76 58 84 54 75 81 119 71 78 94 112 62 86 89 76 6d51580a-d60a-41ea-97d9-9466692782c4 D140626 A140018 101 True False False 1 3479 1405.7400000000 99 3479 50 48 1405.4000000000 1406.1500000000 0.7500000000 180 4928 0.8928571428 27 28 1405.7800000000 148.9462996726 48 100 314.3750000000 False False 196 415 234 257 313 292 397 403 196 206 429 363 361 242 148 524 350 500 502 327 219 663 276 319 366 414 228 557 305 354 218 229 155 141 272 339 270 330 192 468 183 309 388 114 363 247 203 313 3480 1408.8900000000 99 3480 14 14 1408.5800000000 1409.4900000000 0.9100000000 181 6706 1.0000000000 1 1 1408.8900000000 100.0000000000 14 100 117.0000000000 False False 82 60 169 131 151 150 199 69 63 66 172 168 74 84 3481 1411.0800000000 99 3481 48 48 1410.6900000000 1411.4800000000 0.7900000000 182 5051 1.0000000000 1 1 1411.0800000000 100.0000000000 48 100 284.5833333333 False False 116 256 418 257 208 217 265 152 195 418 320 269 215 398 474 306 227 316 201 640 472 565 409 193 167 321 378 289 236 184 212 132 210 294 212 256 323 200 426 320 320 180 267 83 263 349 245 286 3482 1418.3900000000 99 3482 51 51 1418.0600000000 1418.7400000000 0.6800000000 187 1820 0.8000000000 2 5 1418.3900000000 119.5282370888 51 100 316.4313725490 False False 364 372 382 247 314 357 415 349 273 291 280 308 324 454 281 410 189 420 511 352 329 341 402 93 258 191 334 293 372 188 370 187 393 257 429 306 241 147 337 212 374 291 352 113 435 374 420 386 291 236 293 3483 1421.3600000000 99 3483 36 33 1420.9600000000 1422.0100000000 1.0500000000 188 3447 0.3000000000 5 10 1421.0700000000 308.9558794978 33 100 307.8484848484 False False 299 156 171 99 278 854 128 78 81 321 812 78 1036 154 400 107 350 329 258 191 206 391 121 188 58 772 219 479 84 81 319 941 120 3484 1428.4400000000 99 3484 65 55 1427.8800000000 1428.9600000000 1.0800000000 192 11710 1.0000000000 1 1 1428.4400000000 100.0000000000 55 100 171.1818181818 False False 188 198 220 173 204 171 213 157 214 115 193 117 171 142 166 130 206 152 109 167 176 182 171 183 189 177 129 156 176 163 161 160 184 156 194 173 205 239 164 158 179 175 176 171 165 184 131 149 196 181 182 145 193 139 147 3485 1442.2800000000 99 3485 70 53 1441.3800000000 1442.9800000000 1.6000000000 196 10522 1.0000000000 1 1 1442.2800000000 100.0000000000 53 100 97.4150943396 False False 101 92 85 83 93 78 87 120 119 90 97 103 107 116 119 121 121 67 79 126 110 97 101 88 98 97 145 111 102 64 84 108 77 89 120 88 110 122 100 90 79 98 84 100 93 81 93 81 90 89 96 89 85 3486 1447.2300000000 99 3486 43 33 1446.5600000000 1448.0200000000 1.4600000000 198 9272 1.0000000000 1 1 1447.2300000000 100.0000000000 33 100 75.4242424242 False False 92 72 62 67 73 66 98 60 81 80 91 77 74 89 97 66 97 80 81 75 110 80 68 57 68 70 59 80 55 73 63 71 57 3487 1451.9400000000 99 3487 56 47 1451.3500000000 1452.5900000000 1.2400000000 201 8671 1.0000000000 1 1 1451.9400000000 100.0000000000 47 100 75.2127659574 False False 80 64 79 51 72 69 71 70 73 59 86 88 79 73 70 82 91 80 84 60 90 75 61 59 104 62 74 89 77 83 77 70 88 84 66 75 70 68 102 93 60 61 81 71 85 65 64 e1c96184-edca-44c4-bb80-68492e5bf368 NA145015 A145015 101 True False False 1 3488 1455.4500000000 99 3488 55 55 1455.0900000000 1455.8000000000 0.7100000000 202 4792 1.0000000000 20 24 1455.4000000000 172.9440730850 55 100 451.3454545454 False False 458 558 561 465 450 519 572 401 481 308 493 197 424 478 507 455 574 377 184 563 565 523 504 529 536 253 516 437 514 403 509 475 508 311 520 474 586 530 427 314 481 434 528 168 466 383 239 508 562 563 510 461 479 158 425 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 3489 1462.9800000000 99 3489 48 48 1462.5900000000 1463.2900000000 0.7000000000 206 1008 0.8933333333 23 75 1462.9400000000 2839.9099296665 48 100 7891.6041666666 False False 4998 10307 8808 6912 9356 8515 8344 9561 6110 10170 9943 6515 7922 6559 7563 14693 6302 8511 10833 13446 8797 15325 7342 6358 6618 11345 7837 6073 6131 5615 6477 3632 6476 5663 5827 7365 6566 7159 7370 11920 5275 7521 8831 4375 9932 6031 5524 6044 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 3490 1475.7800000000 99 3490 49 49 1475.3200000000 1476.4700000000 1.1500000000 211 619 0.8965517241 33 87 1475.7400000000 1046.8635993061 49 100 5004.5510204081 False False 1513 3222 2559 3574 4177 4050 2313 2263 4549 15654 3315 77 2688 3083 6388 17408 4054 2008 3054 2206 3101 17113 2852 7574 4686 2585 2791 6156 2639 3648 1297 3952 1013 14784 6436 4462 2762 3953 1930 15134 3240 10100 3166 3968 2056 3231 5150 13731 3558 3491 1488.6900000000 99 3491 9 8 1488.3800000000 1488.9200000000 0.5400000000 217 4619 0.5714285714 1 7 1488.6900000000 102.3366720992 8 100 89.0000000000 False False 99 126 88 119 62 79 71 68 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- Alkane M000535 101 n- C15H32 InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3 629-62-9 ChEBI:28897 C08388 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- A150001 101 C15H32 629-62-9 True False False 1 3492 1500.0000000000 99 3492 55 55 1499.8900000000 1500.1200000000 0.2300000000 221 4644 0.9545454545 2 22 1500.0000000000 7548.5205145686 55 100 31995.6727272727 False False 33560 34128 33593 35486 30548 33377 31547 21877 33349 26255 30383 35047 20633 35205 27597 34640 35115 32005 38005 35667 28919 32664 30937 31767 34766 37403 35326 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1522.2200000000 99 3496 82 53 1521.3700000000 1524.5400000000 3.1700000000 232 4900 1.0000000000 1 1 1522.2200000000 100.0000000000 53 100 370.8490566037 False False 307 386 107 285 126 201 280 91 165 253 665 146 145 372 234 349 572 266 86 1239 1240 315 954 446 485 527 1047 309 126 258 1029 174 399 403 169 631 374 312 171 235 277 482 412 253 320 99 346 250 209 215 234 430 249 3497 1527.7300000000 99 3497 46 45 1526.8100000000 1528.2600000000 1.4500000000 234 14657 1.0000000000 1 1 1527.7300000000 100.0000000000 45 100 445.5555555555 False False 173 266 640 584 289 117 332 647 937 253 311 898 1308 64 72 319 133 767 411 678 268 458 179 606 101 768 147 448 124 102 734 920 314 638 250 1084 544 446 137 80 143 382 524 1131 323 3498 1530.9800000000 99 3498 8 8 1530.8300000000 1531.2500000000 0.4200000000 235 5710 1.0000000000 2 2 1530.9900000000 100.0000000000 8 100 80.2500000000 False False 65 76 88 82 107 84 70 70 3499 1536.7400000000 99 3499 8 7 1536.2400000000 1537.2900000000 1.0500000000 240 6788 0.1818181818 8 11 1537.3200000000 107.4152925734 7 100 84.4285714285 False False 66 170 77 72 80 60 66 3500 1543.2600000000 99 3500 51 49 1542.7500000000 1543.6100000000 0.8600000000 244 4997 15.0000000000 2 2 1543.2000000000 100.0000000000 49 100 268.4285714285 False False 286 453 294 263 285 271 196 337 68 249 322 243 270 207 275 373 260 430 281 226 259 424 237 242 322 211 214 346 268 225 234 189 205 330 232 173 207 198 230 584 321 256 210 235 293 213 196 319 191 3501 1552.6800000000 99 3501 48 48 1552.4700000000 1552.9100000000 0.4400000000 248 3986 11.0000000000 1 1 1552.6800000000 100.0000000000 48 100 625.5208333333 False False 795 1312 847 619 690 476 685 598 517 486 803 568 492 390 300 624 1328 740 837 859 533 690 543 764 574 710 565 816 537 677 558 730 327 320 436 642 474 575 440 736 270 788 765 766 625 390 354 454 3502 1570.4600000000 99 3502 48 48 1570.1100000000 1570.8900000000 0.7800000000 256 8742 1.0000000000 1 1 1570.4600000000 100.0000000000 48 100 737.2708333333 False False 417 936 621 440 454 633 932 1026 515 458 536 667 923 498 613 1483 455 1779 1384 819 549 1366 683 392 830 928 596 1889 671 572 635 558 548 637 575 840 575 673 589 1127 385 574 855 319 468 813 529 624 3503 1583.4000000000 99 3503 47 44 1582.8400000000 1583.8600000000 1.0200000000 262 2556 0.6764705882 7 34 1583.4800000000 2188.0510933693 44 100 3185.2954545454 False False 4459 9500 300 3928 6447 67 85 6768 415 88 1382 1162 2264 61 182 5743 8184 9968 6731 57 5303 758 6502 8057 688 1249 5169 1546 6886 209 851 1331 1864 4345 2229 8442 90 4574 114 110 7793 3326 778 148 3504 1594.2600000000 99 3504 46 35 1593.5500000000 1594.9700000000 1.4200000000 269 6077 1.0000000000 1 1 1594.2600000000 100.0000000000 35 100 113.7428571428 False False 111 99 95 77 76 100 214 74 182 215 90 88 153 78 164 72 164 104 100 57 89 118 168 147 76 122 154 102 114 101 62 63 135 105 112 3505 1599.4400000000 99 3505 58 48 1598.5400000000 1599.9900000000 1.4500000000 272 3913 5.0000000000 1 1 1599.4400000000 100.0000000000 48 100 172.2083333333 False False 102 146 200 165 175 171 121 120 206 195 189 130 113 168 256 129 150 153 131 140 202 175 232 205 140 148 180 137 273 161 172 144 128 216 263 184 247 120 238 180 127 222 137 131 183 178 250 133 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 3506 1612.2300000000 99 3506 48 48 1611.6500000000 1612.5700000000 0.9200000000 276 342 0.8461538461 32 52 1612.2600000000 338.6740407833 48 100 887.7291666666 False False 203 480 1100 705 468 1188 1323 905 749 711 1128 916 2044 626 558 1989 585 505 465 1152 1281 528 1036 948 589 949 1092 591 498 289 1080 351 2737 1018 521 913 770 759 458 625 934 1782 1581 228 759 1271 586 637 3507 1616.6900000000 99 3507 32 26 1616.2700000000 1617.3300000000 1.0600000000 277 4096 0.5000000000 1 4 1616.6900000000 124.2696758318 26 100 86.5769230769 False False 118 145 84 69 70 82 99 129 98 75 75 85 60 70 71 58 104 95 120 68 78 106 75 80 77 60 3508 1620.5000000000 99 3508 16 14 1619.8900000000 1621.3800000000 1.4900000000 278 1840 0.2500000000 19 20 1620.3200000000 114.4712913031 14 100 73.8571428571 False False 65 66 63 75 65 55 74 111 133 69 79 60 60 59 3509 1631.2800000000 99 3509 21 13 1630.6700000000 1631.9400000000 1.2700000000 284 3059 1.5000000000 2 2 1631.5000000000 100.0000000000 13 100 82.0769230769 False False 87 86 74 66 75 67 62 72 86 64 109 142 77 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 3510 1644.8800000000 99 3510 48 48 1644.4900000000 1645.3600000000 0.8700000000 289 827 0.7111111111 31 45 1644.8600000000 177.1107816384 48 100 593.2500000000 False False 829 995 606 444 691 632 929 551 362 291 661 592 686 332 140 825 946 943 931 1137 267 571 371 686 493 875 310 660 391 734 740 685 212 197 349 708 436 876 228 757 112 793 691 793 1051 439 183 345 3511 1652.9800000000 99 3511 14 13 1652.6800000000 1653.2900000000 0.6100000000 292 4610 1.0000000000 2 2 1653.0100000000 100.0000000000 13 100 66.3846153846 False False 89 62 53 68 78 59 66 67 60 71 55 69 66 3512 1656.8500000000 99 3512 18 15 1656.3500000000 1657.2500000000 0.9000000000 293 13445 1.0000000000 2 2 1656.7000000000 100.0000000000 15 100 98.4666666666 False False 64 53 142 60 61 131 79 103 66 173 157 110 63 76 139 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 3513 1665.0400000000 99 3513 49 48 1664.3500000000 1665.5300000000 1.1800000000 296 2415 0.8000000000 46 60 1665.0100000000 282.4106516020 48 100 736.2291666666 False False 143 382 1601 801 589 963 646 625 605 665 832 674 1010 709 933 1181 317 491 436 709 1153 522 1313 1203 634 529 1027 296 337 262 1280 203 1501 993 664 700 774 632 572 555 724 1114 895 89 636 1160 853 406 3514 1681.2200000000 99 3514 59 44 1680.2100000000 1682.0000000000 1.7900000000 304 1775 2.0000000000 1 1 1681.2200000000 100.0000000000 44 100 93.1136363636 False False 92 181 92 102 71 85 95 83 54 106 71 99 73 74 130 118 86 98 92 56 127 79 112 87 75 73 86 111 71 110 79 123 83 100 81 86 85 128 104 113 80 89 85 72 3515 1690.3600000000 99 3515 19 14 1689.8500000000 1690.8400000000 0.9900000000 309 10386 1.0000000000 1 1 1690.3600000000 100.0000000000 14 100 67.5714285714 False False 79 68 60 65 54 69 69 72 62 64 79 51 96 58 3516 1698.6800000000 99 3516 69 54 1697.9100000000 1699.3500000000 1.4400000000 315 9160 1.0000000000 1 1 1698.6800000000 100.0000000000 54 100 141.3703703703 False False 269 432 245 98 97 152 133 77 139 77 118 81 64 144 71 111 130 92 141 97 373 141 99 160 166 118 114 154 130 111 140 135 97 165 170 255 136 170 95 127 153 175 109 91 80 92 121 100 70 190 183 171 178 97 3517 1702.3800000000 99 3517 11 11 1702.0500000000 1702.8800000000 0.8300000000 316 7902 1.0000000000 1 1 1702.3800000000 100.0000000000 11 100 96.9090909090 False False 71 126 64 78 141 80 108 94 100 72 132 3518 1707.7900000000 99 3518 53 53 1707.5300000000 1708.0400000000 0.5100000000 319 3495 24.0000000000 1 1 1707.7900000000 100.0000000000 53 100 973.7358490566 False False 994 1118 907 1159 953 1003 876 640 872 657 894 1121 475 1088 1176 1085 916 1082 1104 785 1101 1120 1022 551 1204 1174 1214 1070 938 982 868 977 1069 987 692 1115 1120 614 1073 1135 1177 942 1000 1111 673 920 955 983 891 1063 963 1053 946 3519 1713.3600000000 99 3519 71 55 1712.8900000000 1714.2500000000 1.3600000000 321 5857 1.0000000000 1 1 1713.3600000000 100.0000000000 55 100 168.7090909090 False False 192 150 188 177 155 184 150 100 195 219 156 130 108 178 106 174 193 132 254 138 170 180 198 165 185 210 208 191 198 136 137 176 193 156 172 163 188 204 181 116 212 205 185 162 129 220 119 172 153 152 156 152 163 170 123 3520 1720.4600000000 99 3520 49 46 1719.9300000000 1720.8800000000 0.9500000000 324 3108 0.7500000000 1 12 1720.4500000000 164.9925398018 46 100 156.7391304347 False False 183 115 235 142 157 165 170 211 140 213 192 149 107 85 90 187 178 154 366 72 101 97 325 203 140 167 296 116 181 176 172 66 188 101 166 126 179 89 158 85 123 128 188 140 80 108 3521 1725.4100000000 99 3521 28 23 1724.7900000000 1725.9900000000 1.2000000000 327 1321 0.1612903225 22 31 1725.2700000000 142.9194909884 23 100 92.5652173913 False False 202 102 64 60 63 82 142 108 128 62 172 60 83 73 95 86 69 73 100 92 84 75 54 3522 1733.7200000000 99 3522 17 16 1733.0600000000 1734.1900000000 1.1300000000 330 3236 0.5000000000 2 4 1733.7500000000 104.7418078629 16 100 72.3125000000 False False 69 105 61 64 65 93 53 66 69 81 74 66 69 73 78 71 3523 1737.1300000000 99 3523 49 44 1736.6200000000 1737.5000000000 0.8800000000 331 11143 1.0000000000 1 1 1737.1300000000 100.0000000000 44 100 122.7272727272 False False 152 288 195 123 118 90 97 134 83 137 106 86 80 138 124 157 136 117 102 175 118 143 128 127 149 155 101 135 132 118 98 115 119 115 100 98 126 90 113 146 82 117 63 74 3524 1745.5400000000 99 3524 49 48 1745.1500000000 1745.9200000000 0.7700000000 333 2225 0.2500000000 14 20 1745.4800000000 573.8036249946 48 100 325.7291666666 False False 368 116 343 253 288 357 386 488 326 154 380 456 371 278 247 290 239 388 371 728 120 246 263 505 350 270 305 532 295 364 464 315 250 457 314 314 257 398 267 340 238 294 352 97 384 290 273 254 3525 1752.6800000000 99 3525 62 53 1752.0700000000 1753.1500000000 1.0800000000 335 4583 3.0000000000 1 1 1752.6800000000 100.0000000000 53 100 176.3773584905 False False 313 574 251 148 164 147 138 173 77 185 140 58 157 82 160 170 147 124 166 151 369 121 172 519 154 184 129 181 158 145 155 153 147 242 156 347 168 121 117 117 111 139 148 171 137 131 172 164 245 132 164 123 131 3526 1756.6600000000 99 3526 46 39 1756.1500000000 1756.9900000000 0.8400000000 337 4871 1.0000000000 2 2 1756.6600000000 100.0000000000 39 100 144.6666666666 False False 192 204 114 115 142 109 180 182 155 204 170 86 145 264 221 189 147 74 171 108 147 91 249 77 167 144 228 63 121 125 98 152 170 127 117 99 136 86 73 3527 1760.3500000000 99 3527 19 15 1759.4800000000 1761.2100000000 1.7300000000 338 14619 1.0000000000 1 1 1760.3500000000 100.0000000000 15 100 77.2000000000 False False 67 168 71 81 56 86 66 58 56 84 70 52 102 70 71 3528 1765.4400000000 99 3528 37 26 1764.8100000000 1766.4500000000 1.6400000000 339 13448 1.0000000000 1 1 1765.4400000000 100.0000000000 26 100 97.2307692307 False False 96 73 74 71 67 178 111 130 94 123 80 105 74 53 95 151 115 58 79 79 84 86 119 72 133 128 3529 1774.9100000000 99 3529 34 24 1773.9500000000 1775.8300000000 1.8800000000 340 11658 1.0000000000 1 1 1774.9100000000 100.0000000000 24 100 81.1250000000 False False 93 91 65 77 75 78 99 93 69 79 71 78 90 64 126 66 92 103 83 78 82 64 77 54 3530 1789.4400000000 99 3530 64 47 1788.8600000000 1790.1300000000 1.2700000000 345 6957 0.5000000000 3 4 1789.5200000000 109.7701310317 47 100 151.2127659574 False False 86 69 158 124 162 132 177 136 138 129 152 169 197 203 165 70 140 169 112 240 156 201 123 158 127 168 167 182 65 183 67 222 153 163 101 183 143 172 186 177 167 135 71 154 208 205 142 3531 1793.0200000000 99 3531 12 11 1792.5100000000 1793.3500000000 0.8400000000 346 9375 1.0000000000 1 1 1793.0200000000 100.0000000000 11 100 71.5454545454 False False 106 55 62 75 51 67 64 61 107 83 56 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- Alkane M000539 101 n- C18H38 InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 593-45-3 ChEBI:32926 C19641 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- A180008 101 C18H38 593-45-3 True False False 1 3532 1800.0000000000 99 3532 55 55 1799.9400000000 1800.2000000000 0.2600000000 347 5030 1.0000000000 2 23 1800.0000000000 4015.8115384376 55 100 54267.0727272727 False False 58221 58544 51828 63350 48486 52937 55774 39627 59782 50606 46804 49971 37241 58691 52746 59736 60325 54012 52011 60197 58990 55916 55735 56184 57744 53522 62699 59130 56801 47765 47512 58767 61202 57384 52969 57112 64928 53438 57526 54973 58321 58441 58297 47043 56294 47345 41016 42190 56739 55811 56149 54077 55330 53359 43091 3533 1803.3500000000 99 3533 39 37 1802.7600000000 1804.1600000000 1.4000000000 347 7128 1.0000000000 1 1 1803.3500000000 100.0000000000 37 100 2837.3243243243 False False 6012 22424 3884 1448 578 344 4757 7577 1530 671 1375 5868 702 8930 198 622 11336 1323 1497 4714 120 1395 1145 401 227 4466 368 105 4903 126 1061 398 1786 350 1495 685 160 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 3534 1811.6000000000 99 3534 48 48 1811.3300000000 1812.5000000000 1.1700000000 348 162 0.9237288135 27 118 1811.6000000000 2375.5270405979 48 100 18655.2916666667 False False 17748 18184 18784 16552 17560 16398 17677 18094 19039 23374 17823 16473 17960 18180 26894 18114 18314 18466 18296 18490 24814 18661 20226 18122 16480 17015 18584 18152 18025 17497 16452 17935 23215 18741 17491 17652 16793 18497 24021 18233 19889 16604 17915 18125 18115 18114 20801 16865 3535 1815.5200000000 99 3535 41 40 1813.9700000000 1816.7600000000 2.7900000000 348 163 0.8461538461 10 39 1815.5500000000 1874.5432153720 40 100 14123.4250000000 False False 15819 1908 18196 15983 13560 12989 15973 17939 16320 13628 16334 8737 18454 17025 18801 17752 18829 19124 14034 15176 13830 15623 9838 17925 7768 16313 12853 15936 9869 6025 14653 5543 16350 17228 14824 14935 16503 15978 9292 7070 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 3536 1839.8100000000 99 3536 47 47 1839.3300000000 1840.2100000000 0.8800000000 358 1898 0.7540983606 26 61 1839.8300000000 618.6387718456 47 100 2083.4893617021 False False 1609 2056 1765 2446 2755 2114 2099 880 1692 3336 2321 2688 2415 1829 2284 2255 2127 2121 1891 1722 2593 2481 3521 1891 1991 2354 2468 1833 2109 2145 1136 1577 1590 2110 2546 2576 1737 1122 2445 1226 2233 2741 559 2281 3126 1349 1779 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 3537 1848.4800000000 99 3537 50 48 1848.1200000000 1848.8600000000 0.7400000000 362 2151 0.8630136986 59 73 1848.4500000000 186.2228617970 48 100 560.7291666666 False False 818 1893 927 265 300 399 217 415 231 707 348 134 548 539 493 489 3460 763 314 420 828 441 325 511 361 308 481 586 135 777 289 746 891 302 385 438 376 289 702 449 491 463 240 596 384 410 600 431 76037b46-b962-4873-a9ff-3ff75f8fc503 NA A187005 101 True False False 1 3538 1854.6600000000 99 3538 48 48 1854.3700000000 1855.1000000000 0.7300000000 365 2295 0.6666666666 11 24 1854.6800000000 362.0877807997 48 100 938.3750000000 False False 1004 2177 999 1039 950 946 1020 1142 627 487 1302 965 1145 827 638 1287 627 1282 1139 518 567 1352 896 1054 1030 995 943 1105 864 971 1090 1025 521 974 800 1088 809 1069 458 1102 342 1038 1124 897 909 851 496 551 3539 1858.2100000000 99 3539 9 9 1857.8000000000 1858.6300000000 0.8300000000 365 10106 1.0000000000 1 1 1858.2100000000 100.0000000000 9 100 93.8888888888 False False 65 80 119 200 71 79 82 79 70 3540 1866.2000000000 99 3540 54 48 1865.5900000000 1866.5800000000 0.9900000000 370 3833 1.0000000000 2 4 1866.2000000000 105.6786859405 48 100 242.7916666666 False False 164 306 222 157 221 334 244 227 146 291 322 213 298 285 295 220 59 220 305 246 249 273 286 291 487 158 237 248 301 155 213 228 88 273 241 206 283 328 235 147 202 141 197 311 318 392 252 139 3541 1874.7100000000 99 3541 51 48 1874.1900000000 1875.2300000000 1.0400000000 372 788 9.0000000000 1 1 1874.7100000000 100.0000000000 48 100 533.1250000000 False False 818 1619 991 328 288 342 304 457 155 425 310 245 428 420 400 480 2824 1493 323 348 664 324 364 668 262 331 433 1135 275 789 275 711 630 271 300 428 289 314 542 378 362 451 299 613 345 365 457 317 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane Alkane M000543 101 n- C19H40 InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 ChEBI:32927 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane A190001 101 C19H40 True False False 1 3542 1900.0000000000 99 3542 55 55 1899.8700000000 1900.1500000000 0.2800000000 382 5279 1.0000000000 2 34 1900.0000000000 4441.7843234116 55 100 62307.3272727273 False False 68804 68404 64356 71560 57808 65062 60940 41049 66134 55173 56348 62951 38781 68805 56162 65528 68104 62343 66335 65404 61696 68482 66544 63023 66758 69874 69425 69717 65215 51177 54337 67777 68395 65542 59803 64411 72550 64621 62966 60746 66999 66443 65952 59274 65855 52538 50533 44600 61964 63477 64667 62815 65453 61635 51588 3543 1916.2000000000 99 3543 23 18 1915.4500000000 1917.1600000000 1.7100000000 387 2732 6.0000000000 1 2 1916.2000000000 115.2672410380 18 100 773.6111111111 False False 1708 3645 753 338 72 143 167 1196 330 542 252 359 1154 1519 426 188 1021 112 3544 1929.7000000000 99 3544 57 48 1928.8300000000 1930.3200000000 1.4900000000 391 3220 4.5000000000 1 2 1929.7100000000 104.5009352556 48 100 329.5208333333 False False 222 405 239 316 348 329 330 261 257 471 327 294 321 410 378 345 266 289 297 494 388 342 396 427 299 349 388 339 396 339 397 164 336 263 423 299 269 233 297 317 332 341 467 86 343 413 292 283 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 3545 1939.9800000000 99 3545 48 48 1939.1800000000 1940.4500000000 1.2700000000 397 1378 0.7956204379 38 137 1939.9200000000 2542.8748112988 48 100 12759.1875000000 False False 14713 22267 11741 9956 12679 11912 16634 18520 6795 4321 13838 12247 17212 9232 3893 22498 12037 21253 21203 24477 4392 23220 7549 14189 15043 19949 8403 21042 9767 13119 9931 13220 3845 8090 10333 17210 9774 17553 3766 20059 2803 11974 12862 12305 13978 7719 3024 9894 3546 1946.1300000000 99 3546 22 21 1945.7400000000 1946.6900000000 0.9500000000 399 394 0.2978723404 15 47 1946.0800000000 794.1523584897 21 100 406.9523809523 False False 942 2070 499 74 126 177 120 100 840 55 191 299 84 166 725 747 108 120 120 917 66 3547 1954.6200000000 99 3547 67 54 1953.4800000000 1955.3100000000 1.8300000000 400 8084 1.0000000000 1 1 1954.6200000000 100.0000000000 54 100 149.3333333333 False False 163 128 161 84 137 190 153 71 207 130 111 112 62 163 97 134 144 141 178 126 65 201 169 143 172 164 169 391 163 135 159 118 71 136 192 162 196 139 143 158 125 166 177 163 151 125 166 51 213 138 200 165 145 141 3548 1961.9800000000 99 3548 56 43 1961.0300000000 1963.0800000000 2.0500000000 403 2144 0.6666666666 3 3 1961.9400000000 100.0000000000 43 100 99.8139534883 False False 181 274 265 70 93 118 191 64 75 112 78 106 65 80 219 86 72 65 64 118 130 60 84 127 71 74 84 134 75 73 60 89 61 94 93 60 63 81 101 97 79 55 51 3549 1977.2400000000 99 3549 54 48 1976.6600000000 1977.6000000000 0.9400000000 407 146 33.0000000000 1 1 1977.2400000000 100.0000000000 48 100 230.8125000000 False False 163 341 224 190 228 230 199 230 196 297 271 265 267 248 258 312 195 239 205 107 326 313 248 267 182 195 290 268 235 167 187 145 270 210 244 233 224 186 241 281 132 245 256 202 195 279 201 192 3550 1986.7400000000 99 3550 54 48 1986.2000000000 1987.2900000000 1.0900000000 411 694 3.0000000000 3 4 1986.7300000000 124.9316738736 48 100 264.7916666666 False False 353 667 287 216 244 233 326 324 114 103 264 204 332 181 87 485 333 484 451 551 102 422 162 356 290 388 154 411 194 306 248 309 83 209 209 345 183 247 96 331 82 225 259 269 250 132 69 140 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 3551 1997.4100000000 99 3551 47 47 1996.9400000000 1997.8100000000 0.8700000000 413 453 0.8606557377 40 122 1997.3900000000 681.7874634721 47 100 2940.7872340425 False False 5035 7497 2010 2473 2678 3240 3684 1111 2441 4230 2864 2970 2013 2556 3364 6254 3476 2822 715 2816 5117 2460 3896 1958 2739 2360 4278 2934 3085 2381 2765 2656 1589 2319 2690 2203 2329 2691 3421 1173 2291 3522 4639 2782 2286 1839 1565 3552 2044.1700000000 99 3552 59 55 2043.4900000000 2044.8300000000 1.3400000000 429 3726 1.5000000000 1 2 2044.1800000000 101.1036034990 55 100 216.9636363636 False False 207 155 199 261 189 195 223 194 157 267 148 274 144 198 210 199 199 202 251 155 186 217 157 204 210 230 218 822 244 226 152 197 195 205 190 192 218 219 170 215 193 232 240 225 217 219 254 171 204 224 172 229 202 223 234 3553 2070.8100000000 99 3553 48 48 2070.3300000000 2071.1300000000 0.8000000000 438 2804 0.8369565217 41 92 2070.8100000000 367.5272344268 48 100 834.2500000000 False False 759 1601 835 868 828 705 917 829 697 759 886 705 949 855 594 1112 887 902 991 1162 624 964 958 1154 735 885 907 1008 862 596 838 713 525 711 846 891 777 787 613 1166 398 884 859 668 815 693 568 758 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 3554 2078.5400000000 99 3554 48 48 2078.0200000000 2079.2500000000 1.2300000000 441 3994 0.8066298342 53 181 2078.5000000000 1909.3467174526 48 100 7206.7916666666 False False 4051 9305 3864 6987 6982 6867 9339 8027 6386 6219 6738 7776 8976 7574 5129 11060 3924 9496 9357 10717 5887 9640 6909 8397 9241 8680 7041 12183 6926 4985 6782 3822 5646 6454 8132 8860 7987 7099 5492 9559 3725 7510 6795 3600 6988 6671 4644 7497 3555 2089.5500000000 99 3555 63 48 2088.3400000000 2090.2000000000 1.8600000000 445 907 3.0000000000 1 1 2089.5500000000 100.0000000000 48 100 248.5833333333 False False 497 859 266 320 225 274 210 302 195 211 283 187 236 215 235 201 601 196 247 176 247 224 210 279 204 197 262 239 156 284 270 281 123 116 238 216 190 191 207 224 157 187 297 238 188 208 187 176 3556 2130.2300000000 99 3556 47 47 2129.7700000000 2130.4900000000 0.7200000000 456 2650 0.8958333333 38 48 2130.2300000000 134.5397511951 47 100 367.3404255319 False False 387 363 355 361 346 370 398 345 380 409 371 369 365 332 376 450 382 403 477 388 461 367 437 299 363 413 404 387 289 355 369 321 307 383 391 376 406 329 392 226 348 349 316 377 352 293 328 3557 2136.8700000000 99 3557 48 48 2136.3300000000 2137.4700000000 1.1400000000 457 1624 0.9180327868 26 61 2136.8000000000 401.8874739752 48 100 18908.8333333333 False False 19716 12413 19246 20091 19006 19675 17982 20618 18881 20661 19051 20113 19630 19895 19850 16265 17984 19807 18445 16489 19875 18124 20998 17697 18523 18111 18179 18482 19684 17653 19658 20614 17986 19290 20608 19550 20347 19540 19745 18287 12707 19047 18495 17307 21662 20358 18675 20604 3558 2138.2600000000 99 3558 7 7 2138.0300000000 2138.5500000000 0.5200000000 458 4912 0.3000000000 5 10 2138.2600000000 319.6104135561 7 100 14623.5714285714 False False 12543 15803 11661 15708 14227 16677 15746 3559 2151.0400000000 99 3559 78 50 2149.8600000000 2152.0800000000 2.2200000000 462 11618 1.0000000000 1 1 2151.0400000000 100.0000000000 50 100 143.9200000000 False False 116 184 210 160 139 110 153 186 67 109 120 124 149 158 101 145 167 213 204 171 179 115 179 397 213 115 147 130 116 141 92 130 152 88 131 117 145 160 137 138 161 81 117 146 136 116 111 142 73 105 3560 2165.4400000000 99 3560 8 7 2164.8200000000 2165.6600000000 0.8400000000 466 10903 1.0000000000 1 1 2165.4400000000 100.0000000000 7 100 64.1428571428 False False 62 62 64 62 82 63 54 3561 2173.7600000000 99 3561 19 14 2172.8800000000 2174.7400000000 1.8600000000 467 9515 1.0000000000 1 1 2173.7600000000 100.0000000000 14 100 63.1428571428 False False 60 73 61 59 60 69 82 65 72 57 58 55 55 58 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 3562 2200.0000000000 99 3562 55 55 2199.8500000000 2200.1100000000 0.2600000000 475 2785 0.9333333333 2 45 2200.0000000000 11529.4025238156 55 100 65169.5818181818 False False 69948 61764 67123 71172 61513 69389 64906 42855 69560 57992 62908 67504 40547 73807 56343 72746 71639 66688 69720 66278 62989 68410 68693 69162 69198 69812 72897 72831 68428 55491 56121 73659 72063 69574 61586 69226 79019 68975 67630 64906 69695 70419 69723 63326 62981 53486 50564 44142 67352 65808 67207 62240 70351 67551 54410 3563 2216.5200000000 99 3563 39 31 2215.4300000000 2217.5900000000 2.1600000000 477 7186 1.0000000000 1 1 2216.5200000000 100.0000000000 31 100 93.2903225806 False False 82 143 100 94 64 81 105 84 87 76 113 80 136 82 122 81 128 77 111 75 119 54 96 106 71 72 59 97 119 93 85 3564 2223.2500000000 99 3564 12 11 2222.6900000000 2223.6700000000 0.9800000000 478 5523 1.0000000000 1 1 2223.2500000000 100.0000000000 11 100 67.9090909090 False False 80 67 72 72 56 58 71 89 61 54 67 3565 2240.5700000000 99 3565 7 7 2240.2100000000 2240.9200000000 0.7100000000 483 6224 0.6666666666 1 3 2240.5700000000 227.2443450563 7 100 366.7142857142 False False 314 410 317 426 397 372 331 3566 2243.2100000000 99 3566 47 47 2242.7700000000 2243.8400000000 1.0700000000 483 3331 28.6666666666 2 3 2243.2100000000 262.0168767880 47 100 2429.4042553191 False False 2026 4595 2645 2159 2349 2311 2466 3160 2094 2668 2615 2248 2154 2286 2819 3305 3152 2116 2811 2621 2932 3046 2578 2261 1656 2717 2502 2085 2439 1768 2258 1855 2446 2250 2006 2442 2090 1988 2215 2896 1745 2303 1902 2445 2444 2628 1685 3567 2255.9800000000 99 3567 33 26 2255.0900000000 2257.1300000000 2.0400000000 488 12805 1.0000000000 1 1 2255.9800000000 100.0000000000 26 100 73.5384615384 False False 69 112 84 54 68 73 56 86 66 91 85 74 66 60 72 76 69 79 97 73 56 69 68 78 76 55 3568 2263.1200000000 99 3568 33 27 2262.2600000000 2264.0200000000 1.7600000000 490 5904 2.0000000000 1 1 2263.1200000000 100.0000000000 27 100 76.1851851851 False False 91 95 62 73 107 58 55 100 75 74 81 83 83 82 75 94 58 66 107 62 83 60 77 54 72 70 60 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 3569 2278.2400000000 99 3569 49 49 2277.5900000000 2278.7600000000 1.1700000000 492 1494 0.8173913043 27 115 2278.2100000000 2247.4184892610 49 100 13494.5102040816 False False 11199 14180 13053 13332 14524 14448 14902 14266 12862 14025 15538 14358 15010 14032 12141 14789 15221 16051 14428 15210 12340 16481 14130 15135 12740 14203 15344 15609 14462 10443 14101 11397 11295 14265 14057 15128 14154 14090 11946 17080 8841 63 13097 15037 10018 13950 13356 11656 13244 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 3570 2283.8000000000 99 3570 48 48 2283.1000000000 2284.5300000000 1.4300000000 493 2494 0.6338028169 45 71 2283.7700000000 327.6862546863 48 100 995.8541666666 False False 854 1548 825 951 793 1041 1102 888 906 979 1098 868 1051 918 812 1403 1011 1320 1098 1559 735 1184 1006 1232 856 1172 1073 1174 1017 688 1076 791 855 982 883 1051 1082 799 839 1269 515 1089 1124 736 837 995 846 870 3571 2293.6900000000 99 3571 59 44 2292.9700000000 2294.6900000000 1.7200000000 499 3884 2.0000000000 1 1 2293.6900000000 100.0000000000 44 100 152.2500000000 False False 112 284 105 157 148 140 137 102 163 145 154 123 168 83 220 180 147 240 104 177 151 190 184 194 141 189 156 95 143 106 162 83 158 141 142 150 227 172 153 120 153 131 119 150 3572 2320.0900000000 99 3572 12 12 2319.7900000000 2320.5900000000 0.8000000000 504 10310 1.0000000000 2 2 2320.0100000000 100.0000000000 12 100 76.5000000000 False False 58 93 68 72 76 86 84 68 78 78 93 64 3573 2326.4500000000 99 3573 59 46 2325.4700000000 2327.4900000000 2.0200000000 505 16 6.0000000000 1 2 2326.4800000000 107.8355520725 46 100 307.0652173913 False False 500 307 106 146 338 149 69 976 617 380 57 230 1056 136 600 438 166 193 683 114 125 176 238 270 197 734 173 424 409 52 208 974 159 172 144 137 139 118 116 259 431 134 62 208 685 120 3574 2342.7100000000 99 3574 28 24 2341.1800000000 2343.8200000000 2.6400000000 512 11672 1.0000000000 1 1 2342.7100000000 100.0000000000 24 100 68.1666666666 False False 63 53 63 76 82 78 59 58 72 77 66 66 65 77 58 60 91 62 72 78 56 57 88 59 bdba1211-1afe-4cf4-8ed6-509bff3a2b57 NA A237001 101 True False False 1 3575 2351.9900000000 99 3575 49 48 2351.5600000000 2352.5000000000 0.9400000000 514 3635 0.7884615384 41 52 2352.0200000000 195.2104584235 48 100 524.9166666666 False False 975 1803 1537 325 468 333 478 484 453 373 560 368 419 398 226 447 1308 471 459 574 480 620 479 673 294 442 446 556 258 741 339 746 426 302 347 382 403 354 468 488 229 536 453 815 297 528 321 314 3576 2401.1500000000 99 3576 66 42 2399.5500000000 2402.2000000000 2.6500000000 525 9584 1.0000000000 1 1 2401.1500000000 100.0000000000 42 100 101.5000000000 False False 61 149 134 76 85 81 110 116 59 73 113 66 125 80 164 107 148 132 164 63 136 141 83 137 55 175 99 93 69 134 93 101 94 70 62 100 84 61 104 101 93 72 3577 2548.2000000000 99 3577 18 15 2547.6800000000 2548.7100000000 1.0300000000 555 8133 1.0000000000 1 1 2548.2000000000 100.0000000000 15 100 67.8000000000 False False 58 69 74 53 80 61 66 83 62 61 70 67 64 65 84 3578 2564.5200000000 99 3578 16 15 2563.9300000000 2565.3000000000 1.3700000000 559 6644 1.0000000000 1 1 2564.5200000000 100.0000000000 15 100 73.0666666666 False False 93 87 77 68 85 66 58 81 57 93 55 56 70 87 63 a3b49fa6-c8fd-43f1-a601-41f153b3442b D260482 A260006 101 True False False 1 3579 2601.8700000000 99 3579 55 55 2601.4400000000 2602.4700000000 1.0300000000 566 4605 1.0000000000 2 4 2601.9000000000 115.7217953620 55 100 813.3454545454 False False 931 604 928 1022 780 1008 633 400 964 1118 734 715 482 918 694 989 867 716 1189 592 614 832 947 606 859 951 916 962 935 602 551 959 906 670 793 894 948 884 1050 727 884 1041 952 697 675 1026 642 528 652 693 707 1010 1011 758 568 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 3580 2616.6300000000 99 3580 47 47 2615.9800000000 2617.0900000000 1.1100000000 569 1103 0.9310344827 38 87 2616.6300000000 1381.4554352843 47 100 10220.6382978723 False False 10315 9470 10162 8922 10269 9448 9306 10106 10925 11655 9025 10321 9873 10267 12732 9710 10205 9956 9555 10215 12339 10226 10897 9841 8774 9165 9865 9998 11192 9927 9814 10426 12143 10843 9331 9950 9325 9955 11702 9615 9427 9703 10356 11008 9856 12116 10139 3581 2620.2100000000 99 3581 27 26 2619.1700000000 2620.9600000000 1.7900000000 569 1189 1.1666666666 4 6 2619.9600000000 229.9601728707 26 100 6810.5769230769 False False 1299 7997 6046 4090 8205 9318 7775 6121 6210 11368 1784 10791 7790 5113 8431 5161 10678 7633 3968 3825 9796 4973 6659 4655 10491 6898 3582 2621.6400000000 99 3582 18 18 2621.3400000000 2622.4700000000 1.1300000000 569 1110 0.8181818181 10 44 2621.6300000000 315.1322351321 18 100 8968.5555555555 False False 2275 9514 9750 9478 11053 9816 9442 10809 10618 10549 8038 10070 9473 9968 10703 10019 9798 61 3583 2657.2300000000 99 3583 63 47 2656.2500000000 2657.8400000000 1.5900000000 580 3409 3.3333333333 2 3 2657.2300000000 101.1229058046 47 100 153.3404255319 False False 164 287 177 87 154 172 199 176 105 108 181 150 141 96 182 122 235 200 139 219 141 142 114 166 121 182 128 193 103 191 181 156 129 82 101 199 87 172 108 162 143 138 168 264 110 128 104 3584 2684.5000000000 99 3584 68 36 2683.5000000000 2686.2000000000 2.7000000000 588 10264 1.0000000000 1 1 2684.5000000000 100.0000000000 36 100 84.3333333333 False False 111 103 84 67 96 83 83 62 68 80 94 52 96 109 107 87 90 84 64 84 104 55 103 70 94 90 93 80 77 82 74 55 133 62 88 72 3585 2697.8400000000 99 3585 31 27 2696.6700000000 2698.6900000000 2.0200000000 593 8037 1.0000000000 1 1 2697.8400000000 100.0000000000 27 100 79.2962962962 False False 82 55 112 55 76 85 122 70 88 117 66 119 69 61 114 59 54 62 65 58 93 92 103 79 62 63 60 3586 2708.1600000000 99 3586 48 33 2706.9600000000 2709.9000000000 2.9400000000 595 6542 1.0000000000 1 1 2708.1600000000 100.0000000000 33 100 79.0909090909 False False 70 65 74 73 87 92 82 67 67 90 61 68 72 143 68 87 97 63 53 88 80 72 60 91 75 98 68 114 60 71 75 83 96 3587 2719.9000000000 99 3587 59 48 2718.9000000000 2720.6900000000 1.7900000000 598 968 1.2500000000 6 8 2719.9000000000 108.4076310352 48 100 176.4375000000 False False 137 210 72 197 178 230 215 221 203 185 221 200 188 202 105 251 125 192 189 187 149 227 167 186 261 164 170 189 172 172 132 111 125 141 197 227 199 165 127 214 105 209 163 79 197 195 134 184 3588 2731.4200000000 99 3588 55 41 2730.5400000000 2732.3000000000 1.7600000000 600 2464 0.1250000000 4 32 2731.2900000000 258.3430425745 41 100 134.0000000000 False False 136 259 149 116 124 98 132 191 82 176 110 170 82 184 176 160 201 179 234 82 86 130 116 72 108 108 154 126 140 96 79 130 100 147 175 95 190 116 126 80 79 5b46dd57-1d7a-4dcc-8c71-e769d018aa44 D278931 A278013 101 True False False 1 3589 2786.3300000000 99 3589 55 55 2785.9800000000 2786.6800000000 0.7000000000 615 609 0.8571428571 3 7 2786.3400000000 197.6416070513 55 100 1659.5090909090 False False 1805 1222 1902 1795 1593 1923 1511 842 1812 2245 1646 1516 864 1803 1244 1845 1916 1477 2361 1300 1323 1815 1958 1596 2077 1839 1821 1823 2037 1284 1513 1825 1871 1509 1721 1721 1745 1875 1967 1556 1853 1906 2087 1636 1254 2189 1094 898 1226 1391 1226 1851 2066 1814 1284 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- Alkane M000563 101 n- C28H58 InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 630-02-4 ChEBI:32943 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- A280001 101 C28H58 630-02-4 True False False 1 3590 2800.0000000000 99 3590 55 55 2799.8200000000 2800.2200000000 0.4000000000 617 4134 0.8214285714 2 28 2800.0000000000 2384.2123653482 55 100 24099.2909090909 False False 27486 21730 27816 25938 20503 25970 22337 14879 27990 26889 23498 21514 13170 27244 19562 26478 28618 21954 28132 22299 20252 26391 25708 23027 27281 27357 26821 27458 28619 19964 19552 25761 28257 22046 22997 24064 28845 25677 26489 23347 25375 27547 28281 23391 19917 25031 18309 16071 22100 22308 20655 27135 28338 26190 20893 3591 2817.8800000000 99 3591 16 13 2817.3400000000 2818.3000000000 0.9600000000 620 3299 2.0000000000 1 1 2817.8800000000 100.0000000000 13 100 135.2307692307 False False 99 198 215 118 173 120 131 118 161 69 64 177 115 3592 2883.0800000000 99 3592 13 11 2882.0900000000 2883.4000000000 1.3100000000 641 11485 1.0000000000 1 1 2883.0800000000 100.0000000000 11 100 65.7272727272 False False 77 67 60 65 62 63 96 55 60 66 52 3593 2903.8400000000 99 3593 54 48 2902.9600000000 2904.8700000000 1.9100000000 644 7291 1.0000000000 2 2 2904.0400000000 100.0000000000 48 100 252.2083333333 False False 237 263 274 229 209 295 225 325 162 217 286 236 262 207 298 227 230 415 256 461 243 251 330 308 177 216 277 383 187 185 273 173 305 354 210 262 270 314 213 233 80 223 248 112 276 283 268 138 3594 3005.7000000000 99 3594 57 40 3004.1900000000 3007.3800000000 3.1900000000 660 13856 1.0000000000 1 1 3005.7000000000 100.0000000000 40 100 83.8000000000 False False 84 82 118 60 81 111 55 91 58 92 106 81 79 98 89 116 60 63 119 96 68 66 64 88 72 79 82 85 62 56 88 105 93 58 126 59 110 89 100 63 3595 3072.0500000000 99 3595 62 44 3070.4700000000 3073.1600000000 2.6900000000 670 2120 2.0000000000 1 1 3072.0500000000 100.0000000000 44 100 108.5909090909 False False 96 250 178 87 119 96 133 87 98 105 93 110 125 97 195 99 95 123 73 134 96 177 73 63 117 101 140 103 125 91 113 78 94 122 121 79 57 77 97 75 92 124 108 62 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- Alkane M000567 101 n- C32H66 InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3 544-85-4 ChEBI:36020 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- A320001 101 C32H66 544-85-4 True False False 1 3596 3200.0000000000 99 3596 55 55 3199.7800000000 3200.3300000000 0.5500000000 712 5153 0.7500000000 2 16 3200.0000000000 748.5708158838 55 100 6500.4181818181 False False 7121 3251 10607 6573 4286 9349 3909 1938 10049 10318 4323 3893 2270 7374 3259 7343 8200 3566 9860 3658 3315 9654 9324 4534 11666 7381 7072 6561 10209 3406 3616 8259 8392 3738 3894 7372 6728 8205 12517 4039 7569 8370 12131 4602 3063 9819 3062 2522 3296 3666 3390 11804 9734 9938 3528 3597 3323.8300000000 99 3597 56 44 3322.6800000000 3325.1200000000 2.4400000000 754 2903 0.1025641025 7 39 3323.7000000000 278.5048570870 44 100 144.1818181818 False False 152 164 205 120 104 164 141 214 75 96 156 117 198 106 229 131 184 161 170 291 97 144 76 54 111 119 134 72 111 145 107 159 80 201 152 270 102 121 103 85 75 254 165 229 3598 3600.1000000000 99 3598 55 53 3599.2700000000 3600.5200000000 1.2500000000 805 9062 1.0000000000 1 1 3600.1000000000 100.0000000000 53 100 666.8301886792 False False 530 439 919 800 509 822 444 312 977 878 418 439 414 691 474 758 778 522 910 370 463 705 672 493 979 603 534 705 940 473 583 762 740 409 510 711 652 1137 428 758 802 1242 437 436 993 573 490 509 473 1238 757 1228 503 3599 956.3500000000 100 3599 45 38 955.6600000000 957.0600000000 1.4000000000 1 10301 1.0000000000 1 1 956.3500000000 100.0000000000 38 100 175.0000000000 False False 113 187 91 154 98 149 75 257 142 149 297 161 224 153 83 169 1253 116 260 71 90 242 87 70 159 252 113 169 146 109 196 209 89 94 103 113 142 65 3600 960.0300000000 100 3600 55 55 959.5700000000 960.3500000000 0.7800000000 3 12137 1.0000000000 1 1 960.0300000000 100.0000000000 55 100 5420.0000000000 False False 8766 11663 23192 4805 5721 4912 4137 3333 4521 5303 5009 5977 3516 4580 3994 4141 4752 6056 4211 3811 4969 16986 2283 5070 4399 2094 4586 4096 5267 5675 5078 4370 4857 5834 7430 4413 9812 3723 1474 6178 3561 3321 4826 5910 5545 4900 4768 3074 4076 4397 7612 4092 3590 3353 4081 3601 965.9800000000 100 3601 60 55 965.4700000000 966.3900000000 0.9200000000 7 13237 1.0000000000 1 1 965.9800000000 100.0000000000 55 100 244.3454545454 False False 292 107 336 270 264 360 276 139 277 269 298 105 167 388 211 272 341 239 188 158 286 289 301 247 277 183 287 217 277 185 312 272 321 122 257 353 375 174 233 214 282 225 286 117 242 254 170 128 200 202 232 309 244 139 270 3602 969.6000000000 100 3602 55 55 969.2700000000 970.6100000000 1.3400000000 8 7285 1.0000000000 8 8 969.6200000000 100.0000000000 55 100 458.6909090909 False False 559 503 267 566 545 343 226 400 606 667 258 480 453 446 509 540 197 491 691 186 519 484 548 523 465 531 543 516 503 415 258 550 538 528 460 365 317 343 588 550 558 547 534 493 523 465 383 387 132 194 461 611 540 644 279 3603 975.1300000000 100 3603 87 55 974.0500000000 976.6300000000 2.5800000000 9 5632 1.0000000000 1 1 975.1300000000 100.0000000000 55 100 211.9818181818 False False 289 230 221 259 237 182 163 183 189 250 252 246 268 269 260 145 197 206 283 172 290 157 186 250 175 288 213 152 236 160 184 168 228 217 294 221 255 159 236 195 191 250 259 215 197 138 177 122 130 171 188 328 209 99 220 3604 980.9400000000 100 3604 62 51 979.5200000000 983.4600000000 3.9400000000 9 3937 2.0000000000 1 1 980.9400000000 100.0000000000 51 100 289.7058823529 False False 413 197 309 420 210 125 395 280 186 225 339 371 397 262 152 313 69 412 369 359 346 386 224 364 339 394 299 309 306 379 341 447 291 331 139 236 262 315 279 357 152 375 166 305 75 196 420 314 292 154 179 3605 991.4500000000 100 3605 41 36 990.6500000000 992.1100000000 1.4600000000 13 8392 1.0000000000 1 1 991.4500000000 100.0000000000 36 100 76.0555555555 False False 71 78 93 78 76 90 64 86 105 88 68 95 53 84 74 96 75 71 62 60 72 61 76 95 51 81 80 58 72 73 68 64 91 83 73 73 3606 999.8800000000 100 3606 55 55 999.3100000000 1000.4600000000 1.1500000000 17 9669 1.0000000000 1 1 999.8800000000 100.0000000000 55 100 584.4363636363 False False 525 542 670 474 596 729 426 662 506 830 688 625 595 619 955 445 485 552 660 396 939 507 559 536 481 422 587 372 623 598 504 478 653 658 655 620 555 417 604 478 428 623 641 565 625 939 547 682 279 493 841 604 590 532 529 3607 1005.7200000000 100 3607 80 46 1003.8700000000 1006.5700000000 2.7000000000 20 11505 1.0000000000 1 1 1005.7200000000 100.0000000000 46 100 107.8478260869 False False 96 55 60 163 87 192 84 71 230 96 186 122 175 78 95 84 72 93 129 107 116 127 57 57 82 83 164 102 98 74 94 189 104 133 125 74 72 87 75 88 165 93 130 84 77 136 3608 1014.4000000000 100 3608 58 52 1013.7400000000 1015.3200000000 1.5800000000 24 12727 1.0000000000 1 1 1014.4000000000 100.0000000000 52 100 204.5769230769 False False 171 91 220 205 137 163 142 312 171 259 380 185 312 246 276 251 212 144 252 122 155 97 106 152 226 136 202 175 106 222 207 124 126 141 219 278 229 297 157 160 222 214 193 119 513 226 343 101 266 214 232 229 3609 1017.4800000000 100 3609 57 55 1016.9300000000 1018.4000000000 1.4700000000 24 13870 1.0000000000 1 1 1017.4800000000 100.0000000000 55 100 887.4181818181 False False 1496 977 1560 935 776 1320 569 186 1339 1429 306 156 415 2081 102 1267 936 589 749 381 278 1494 1671 552 1459 572 1439 826 1460 648 850 978 1697 418 803 1626 1351 202 870 479 1369 1041 1212 304 857 1327 210 154 318 130 823 1476 1121 677 547 3610 1021.0400000000 100 3610 49 49 1020.4200000000 1021.4600000000 1.0400000000 26 15071 1.0000000000 1 1 1021.0400000000 100.0000000000 49 100 490.6122448979 False False 257 1144 134 94 839 340 72 160 453 859 1304 153 275 1128 110 1085 387 392 1284 168 159 1094 211 186 126 122 174 927 194 128 1262 1027 454 449 238 1064 110 246 87 819 1086 475 76 142 639 1205 192 231 279 3611 1031.5400000000 100 3611 56 53 1030.7900000000 1032.3100000000 1.5200000000 29 3807 13.0000000000 1 1 1031.5400000000 100.0000000000 53 100 414.8301886792 False False 435 617 150 593 521 275 220 157 448 216 187 627 124 494 184 521 215 545 622 265 487 516 485 272 624 608 616 476 512 348 568 504 590 505 368 293 318 346 575 528 609 394 501 531 154 408 99 184 327 477 556 492 299 3612 1036.7800000000 100 3612 9 9 1036.2800000000 1037.1600000000 0.8800000000 31 7814 1.0000000000 1 1 1036.7800000000 100.0000000000 9 100 79.5555555555 False False 58 64 137 129 62 60 54 70 82 3613 1040.4900000000 100 3613 44 39 1039.4800000000 1041.9600000000 2.4800000000 32 9107 1.0000000000 1 1 1040.4900000000 100.0000000000 39 100 148.2564102564 False False 180 210 94 68 77 60 78 128 97 67 147 189 151 390 120 196 117 174 150 253 168 127 358 145 139 141 199 210 174 233 141 73 96 72 91 106 201 74 88 3614 1044.9100000000 100 3614 17 14 1044.4400000000 1045.5800000000 1.1400000000 33 10359 1.0000000000 1 1 1044.9100000000 100.0000000000 14 100 94.0714285714 False False 83 71 74 96 96 110 126 142 115 55 60 106 100 83 3615 1051.7700000000 100 3615 42 40 1050.4800000000 1053.2300000000 2.7500000000 36 12200 1.0000000000 1 1 1051.7700000000 100.0000000000 40 100 186.0000000000 False False 267 151 201 268 142 209 70 171 188 202 285 123 277 210 126 169 118 191 299 222 122 268 276 326 82 137 100 173 327 186 269 135 77 168 164 112 233 215 103 78 3616 1055.3300000000 100 3616 57 51 1053.9300000000 1056.5500000000 2.6200000000 38 13375 1.0000000000 1 1 1055.3300000000 100.0000000000 51 100 409.3725490196 False False 383 257 378 601 331 143 516 530 1085 694 417 374 315 301 329 401 205 167 221 608 500 720 501 394 220 549 666 299 277 396 315 715 273 392 118 521 267 319 277 907 174 328 1005 230 515 152 220 708 250 94 320 3617 1068.0000000000 100 3617 65 47 1065.9000000000 1069.9800000000 4.0800000000 41 14470 1.0000000000 1 1 1068.0000000000 100.0000000000 47 100 168.4680851063 False False 89 94 163 97 185 233 99 99 358 66 143 102 276 341 86 99 116 143 153 314 269 264 213 125 215 141 120 243 132 138 102 253 196 222 85 147 122 278 256 70 248 89 71 88 219 107 249 3618 1075.8500000000 100 3618 42 36 1075.3200000000 1077.4600000000 2.1400000000 46 5665 1.0000000000 1 1 1075.8500000000 100.0000000000 36 100 109.0833333333 False False 140 108 81 61 74 71 113 212 159 143 70 144 136 119 104 165 112 74 98 108 103 134 116 107 150 143 109 112 66 54 86 95 63 105 90 102 3619 1084.8600000000 100 3619 33 28 1084.3700000000 1085.8000000000 1.4300000000 48 7104 1.0000000000 1 1 1084.8600000000 100.0000000000 28 100 239.9642857142 False False 231 165 327 279 334 294 271 90 685 434 152 113 147 152 141 152 143 106 248 209 60 152 183 176 827 214 260 174 3620 1087.1700000000 100 3620 50 50 1086.7100000000 1088.2200000000 1.5100000000 48 8415 1.0000000000 1 1 1087.1700000000 100.0000000000 50 100 1132.9200000000 False False 328 1107 1097 665 302 1577 1480 275 310 1212 824 1178 924 3577 681 1259 2275 284 1407 148 1624 825 381 979 1994 450 1402 1180 1190 310 305 3742 1096 4042 988 546 721 1345 438 738 524 113 1424 2349 2055 448 781 1241 1112 1393 3621 1091.0300000000 100 3621 35 35 1090.0900000000 1092.2300000000 2.1400000000 50 7557 0.6666666666 2 3 1091.0000000000 117.7475103986 35 100 564.8857142857 False False 273 863 588 370 725 149 328 675 1067 77 304 1215 441 429 653 496 516 1021 787 668 793 546 343 601 832 550 688 346 979 531 326 90 367 376 758 3622 1095.6400000000 100 3622 70 54 1094.5700000000 1096.2600000000 1.6900000000 52 11520 1.0000000000 1 1 1095.6400000000 100.0000000000 54 100 273.0555555555 False False 255 188 300 264 214 232 338 208 232 354 339 323 230 476 272 130 293 285 113 469 227 196 265 324 318 217 285 261 241 258 270 258 330 287 240 277 157 313 291 250 257 291 345 285 320 318 425 223 193 282 223 246 290 267 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 3623 1104.2500000000 100 3623 55 55 1104.0400000000 1104.8500000000 0.8100000000 56 4478 0.9375000000 5 16 1104.2400000000 7356.3651700644 55 100 2289.2363636363 False False 995 728 1800 937 962 1182 1028 10490 1557 4896 4369 1373 8113 300 11834 1007 226 872 974 518 8217 953 792 1179 4814 901 364 431 1578 1023 1041 602 659 1725 1378 676 1632 1105 4329 1031 484 1094 1183 3885 964 5998 3045 8397 758 494 4775 593 330 4137 1180 3624 1111.9900000000 100 3624 10 8 1111.3100000000 1112.6000000000 1.2900000000 59 13885 1.0000000000 1 1 1111.9900000000 100.0000000000 8 100 97.1250000000 False False 62 143 54 86 111 67 159 95 3625 1117.7800000000 100 3625 60 39 1116.8600000000 1118.9600000000 2.1000000000 63 15046 1.0000000000 1 1 1117.7800000000 100.0000000000 39 100 92.4358974358 False False 83 124 117 56 93 122 73 73 74 75 103 80 121 98 107 97 117 95 100 86 105 87 75 94 89 98 108 85 93 89 89 81 99 91 88 95 104 72 69 3626 1128.8400000000 100 3626 12 12 1128.2700000000 1129.3900000000 1.1200000000 69 6448 1.0000000000 1 1 1128.8400000000 100.0000000000 12 100 539.7500000000 False False 1011 273 83 1053 1291 451 652 375 748 141 197 202 3627 1131.2400000000 100 3627 53 52 1130.3500000000 1132.2400000000 1.8900000000 70 1875 4.0000000000 1 2 1131.1800000000 108646.4021213010 52 100 30322.0384615385 False False 2994 54892 5810 11390 72210 36411 34249 1866 27641 160311 24840 25276 45800 22827 33010 73223 15739 12939 67505 13280 7784 4078 12269 89 18575 8687 7159 86266 10916 767 16988 19272 48781 75688 11638 32024 11222 2881 12570 12817 18149 1399 58646 36695 42289 51721 89468 11360 23031 20800 8065 72439 756b6d85-e691-472b-bd12-48bfa7599ca3 Isopentylamine (2TMS) A115001 101 True False False 1 3628 1146.4900000000 100 3628 48 48 1146.2800000000 1146.9300000000 0.6500000000 72 2644 0.6666666666 3 6 1146.4900000000 270.1739391180 48 100 1136.7708333333 False False 1621 3291 1548 837 1338 662 756 1084 927 941 1279 913 797 1056 878 978 1609 1365 1523 1860 776 1758 857 811 1124 1673 1023 964 1134 1778 869 1842 529 935 863 1058 774 1231 767 1474 655 800 1057 1199 1140 935 510 766 3629 1157.5000000000 100 3629 7 7 1157.2500000000 1157.8000000000 0.5500000000 77 10446 1.0000000000 1 1 1157.5000000000 100.0000000000 7 100 68.7142857142 False False 64 68 73 65 72 82 57 556ea0ef-8989-41ae-8023-7703dac7160c D116201 A116012 101 True False False 1 3630 1162.3300000000 100 3630 55 55 1162.0700000000 1162.6800000000 0.6100000000 78 4722 0.9000000000 3 10 1162.3300000000 602.0814581351 55 100 1613.5090909090 False False 1123 1499 1074 1427 1451 1247 1233 2121 1239 1639 1713 2931 1815 1184 1988 1355 871 1568 3231 1023 2014 1248 1154 1357 1281 2832 1193 1678 1251 1432 1223 1503 1137 1885 1500 1286 1187 2212 1626 1891 1237 1656 1236 3170 1474 1669 3073 1888 1188 935 1509 1257 1418 2955 1456 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline 9605bd7c-d569-4828-ad7f-6ed100146953 Proline (1TMS) A117006 101 C8H17NO2Si True False False 1 3631 1178.5800000000 100 3631 40 40 1178.1000000000 1179.3900000000 1.2900000000 86 3774 0.8275862068 7 29 1178.6000000000 439.9957028276 40 100 3178.7750000000 False False 5635 3407 2612 2668 1115 2050 4836 715 2691 1443 1546 923 3666 7023 7621 4972 9072 6485 715 3853 3036 4453 941 6140 929 3352 2046 4012 605 1423 4211 1602 4917 4548 1444 1346 4873 2297 758 1170 3632 1183.0200000000 100 3632 59 54 1182.5900000000 1183.7800000000 1.1900000000 88 14590 1.0000000000 1 1 1183.0200000000 100.0000000000 54 100 319.5185185185 False False 291 200 309 261 289 167 453 320 369 280 511 420 339 522 361 156 283 567 181 446 240 297 182 274 464 260 374 273 236 223 392 315 315 252 332 69 329 362 367 358 391 349 502 217 376 373 446 121 143 217 355 363 502 260 3633 1188.6500000000 100 3633 55 55 1188.3400000000 1189.4800000000 1.1400000000 89 4567 1.0000000000 1 1 1188.6500000000 100.0000000000 55 100 795.3090909090 False False 982 1032 567 905 826 532 592 681 896 705 777 770 596 794 789 815 669 884 732 750 850 981 891 1013 1004 756 980 786 914 806 777 826 1004 902 977 728 734 495 799 874 942 880 877 812 895 625 647 651 497 643 1023 821 724 703 611 3634 1196.6200000000 100 3634 44 42 1196.1300000000 1197.4000000000 1.2700000000 91 7196 1.0000000000 1 1 1196.6200000000 100.0000000000 42 100 609.1904761904 False False 117 279 169 654 180 177 652 1175 124 300 305 779 3421 312 325 100 312 1244 217 709 204 171 279 974 329 415 364 1478 2242 519 209 572 184 1409 115 714 162 206 483 984 1642 380 3635 1200.0000000000 100 3635 55 55 1199.8700000000 1200.2300000000 0.3600000000 93 8524 0.6666666666 3 3 1200.0500000000 100.0000000000 55 100 1076.2909090909 False False 1485 1286 907 1331 1155 969 735 1089 1354 1264 775 646 1044 1267 1140 1330 746 730 989 595 1361 1436 1381 1160 1338 1049 1421 1138 1373 1032 899 1094 1378 905 1231 1110 1186 774 828 860 1362 1193 1392 656 1160 1206 730 1087 616 654 1330 1234 1036 951 798 3636 1204.3100000000 100 3636 53 52 1203.9900000000 1204.6300000000 0.6400000000 95 9764 1.0000000000 1 1 1204.3100000000 100.0000000000 52 100 292.8269230769 False False 231 256 325 296 107 403 297 403 272 392 368 266 483 327 356 380 120 474 76 310 328 339 391 332 320 320 317 188 338 312 381 351 137 78 100 280 347 318 312 350 317 317 417 293 419 92 83 255 253 272 360 168 3637 1207.9900000000 100 3637 56 48 1206.9400000000 1208.7700000000 1.8300000000 95 11004 1.0000000000 1 2 1207.5600000000 603.8909089553 48 100 396.0625000000 False False 464 136 1896 208 125 627 671 193 307 125 421 292 1160 146 224 1104 1138 140 143 248 167 105 234 218 124 543 147 200 106 279 613 1378 713 274 126 213 205 216 143 176 170 888 719 402 214 218 140 312 3638 1211.6200000000 100 3638 57 54 1211.1900000000 1212.1300000000 0.9400000000 96 12829 1.0000000000 1 1 1211.6200000000 100.0000000000 54 100 241.5185185185 False False 156 166 278 206 282 194 328 200 345 225 280 304 187 324 233 208 252 382 179 329 132 228 195 269 359 237 264 210 169 209 260 221 251 144 236 222 300 282 253 207 283 251 303 190 295 246 305 181 174 70 260 256 366 156 3639 1222.5400000000 100 3639 65 53 1221.8400000000 1223.2600000000 1.4200000000 103 13978 1.0000000000 1 1 1222.5400000000 100.0000000000 53 100 221.1698113207 False False 65 133 143 153 246 319 242 116 182 219 369 267 137 259 176 376 211 436 285 237 68 74 153 112 377 130 231 105 137 199 180 181 162 228 115 654 204 146 159 192 101 362 94 279 471 299 368 280 122 137 188 388 255 3640 1228.8000000000 100 3640 60 54 1227.9200000000 1229.8300000000 1.9100000000 105 15132 1.0000000000 1 1 1228.8000000000 100.0000000000 54 100 404.0185185185 False False 319 482 206 385 333 406 180 354 406 337 280 655 370 285 409 185 553 1054 201 464 349 310 312 366 930 249 537 416 293 291 399 321 310 317 342 352 602 502 440 254 239 221 883 445 651 703 171 246 175 288 387 336 1013 303 3641 1235.7700000000 100 3641 77 55 1233.7300000000 1236.5300000000 2.8000000000 108 5771 1.0000000000 1 1 1235.7700000000 100.0000000000 55 100 234.9818181818 False False 124 241 382 283 204 146 147 157 221 214 221 238 169 187 190 270 138 279 294 248 230 240 205 194 262 309 271 279 175 197 435 282 223 268 81 412 103 658 359 238 236 249 208 240 195 123 305 153 215 227 172 215 210 278 124 3642 1240.9700000000 100 3642 57 55 1240.5900000000 1241.6600000000 1.0700000000 110 3526 0.4000000000 1 5 1241.3500000000 1265.7813397438 55 100 625.5454545454 False False 555 455 1029 536 497 935 944 446 559 538 674 502 452 610 467 557 1447 495 614 1019 653 544 490 556 615 574 541 579 535 482 623 590 535 441 484 709 803 1116 631 548 573 563 496 515 515 574 496 437 1008 1111 506 549 540 548 594 3643 1248.7900000000 100 3643 52 50 1247.7200000000 1249.6200000000 1.9000000000 113 9157 0.5000000000 1 4 1248.7400000000 879.3432937135 50 100 530.8800000000 False False 216 346 854 692 580 447 580 351 60 687 701 605 619 699 634 428 659 223 252 408 244 724 339 974 480 581 580 714 269 889 376 587 548 359 252 822 506 737 266 733 697 111 745 812 729 330 467 537 421 674 3644 1253.0900000000 100 3644 49 49 1252.4400000000 1253.5900000000 1.1500000000 114 4352 0.9122807017 7 57 1253.0500000000 7689.8183201646 49 100 17654.2040816327 False False 16981 11402 24679 18688 16180 17279 27060 13389 7527 22355 22120 15417 16899 12538 18716 178 20408 29113 21968 26611 8994 27890 17119 20555 23724 21099 20081 30402 18137 12376 23465 15490 5849 23033 19452 27123 21019 21906 7373 28363 82 6067 14371 14531 12749 22486 19635 9746 12431 587ce5aa-008a-469c-ab39-82cc4d0ca779 Ethanolamine Alcohol (Amino) M000096 101 no C2H7NO InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 141-43-5 ChEBI:16000 C00189 ethanolamine 3771176a-f95b-494a-8172-e57260ac372c Ethanolamine (3TMS) A128002 101 C11H31NOSi3 5630-81-9 True False False 1 3645 1259.4400000000 100 3645 55 55 1259.1200000000 1259.6900000000 0.5700000000 118 3853 1.0000000000 3 18 1259.4500000000 10258.4752181891 55 100 78754.7272727273 False False 72574 86844 60904 88571 80054 67833 67471 73086 75475 79435 71591 99682 70013 64087 79761 76967 68455 89881 110124 69683 82031 71095 71404 78915 82524 101706 74526 83803 74837 78512 65470 84514 77036 92682 78851 71917 70096 91796 87248 89928 77606 89968 77212 94840 85759 68037 79064 67455 68695 66797 72398 73017 80401 101038 67841 3646 1273.1400000000 100 3646 62 55 1272.6300000000 1273.8800000000 1.2500000000 121 5368 3.0000000000 1 1 1273.1400000000 100.0000000000 55 100 335.1636363636 False False 344 334 356 372 300 402 260 300 403 335 334 283 270 416 184 358 341 285 408 269 225 319 462 303 430 387 373 366 408 331 294 418 440 258 304 350 301 381 434 312 384 359 430 314 293 311 297 228 280 302 175 337 412 337 325 3647 1277.8400000000 100 3647 50 34 1276.9400000000 1278.5800000000 1.6400000000 125 14569 1.0000000000 1 1 1277.8400000000 100.0000000000 34 100 80.0000000000 False False 64 76 55 67 73 106 65 84 96 121 67 82 113 62 64 102 121 75 62 71 75 74 63 93 58 92 86 106 95 57 77 79 70 69 3648 1286.2100000000 100 3648 49 49 1285.6500000000 1286.7900000000 1.1400000000 127 4303 1.0000000000 1 2 1286.2200000000 100.0000000000 49 100 557.0612244897 False False 468 512 2551 231 223 1009 1265 58 199 630 180 448 349 1522 291 286 1358 1568 194 223 237 291 167 387 230 165 677 226 157 328 349 727 1637 1411 255 184 191 277 212 205 239 303 1689 1412 474 221 305 283 492 3649 1290.0100000000 100 3649 49 49 1289.4800000000 1290.3500000000 0.8700000000 128 3958 15.0000000000 1 1 1290.0100000000 100.0000000000 49 100 823.0204081632 False False 763 521 1156 909 697 639 69 943 695 732 842 1157 498 961 890 604 905 1133 1029 1019 819 1307 1012 980 979 826 971 1203 1133 579 852 607 447 884 1027 1059 981 777 799 1325 613 64 528 510 528 909 977 748 722 3650 1296.2700000000 100 3650 48 47 1295.8400000000 1296.9700000000 1.1300000000 130 1988 0.1034482758 1 58 1296.3200000000 28360.8078174267 47 100 6954.0212765957 False False 4574 4462 36219 1778 1962 7575 20133 3436 1880 195 4319 1707 40870 581 209 42059 5900 7454 3713 14907 211 4578 648 3058 1614 14408 675 3858 619 2953 6053 12750 1233 778 1050 3443 1487 4888 196 3445 214 22236 21440 4391 2554 870 3256 b72ba06c-60e9-4a83-a24a-a2d7f465bb65 Glycine Acid (Amino) M000031 101 no C2H5NO2 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) 56-40-6 ChEBI:15428 C00037 glycine 4ca0f2ad-18d5-4044-8350-504ffe609b2c Glycine (3TMS) A133001 101 C11H29NO2Si3 5630-82-0 True False False 1 3651 1302.0100000000 100 3651 55 55 1301.5500000000 1302.5700000000 1.0200000000 132 4404 0.7333333333 3 15 1302.0300000000 2615.5605197095 55 100 8345.7454545454 False False 6649 13862 12987 6059 7217 7180 14750 83 9240 143 6440 3414 187 8558 523 5356 10070 5626 6370 19443 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659 654 771 845 709 82 566 636 629 867 502 608 551 965 507 523 428 687 573 475 610 583 558 507 629 727 513 647 541 369 503 539 605 486 3655 1332.4000000000 100 3655 59 50 1331.7400000000 1332.9400000000 1.2000000000 146 15073 1.0000000000 1 1 1332.4000000000 100.0000000000 50 100 102.0000000000 False False 81 137 103 137 91 119 69 89 69 72 145 84 90 91 77 133 119 102 104 117 77 71 180 123 112 92 86 64 110 133 123 75 91 85 116 92 114 105 109 65 108 96 71 133 94 78 87 121 185 75 3656 1335.5800000000 100 3656 33 29 1334.9500000000 1336.4900000000 1.5400000000 147 5936 1.0000000000 1 1 1335.5800000000 100.0000000000 29 100 78.3793103448 False False 58 64 55 53 79 63 76 70 78 72 117 68 93 58 68 130 97 57 66 61 124 73 94 64 86 84 139 54 72 3657 1345.6100000000 100 3657 49 49 1345.1500000000 1346.0500000000 0.9000000000 153 7827 1.0000000000 1 2 1345.5400000000 473.8898330783 49 100 1709.8163265306 False False 491 701 1272 2577 2284 2414 1444 1305 2766 1371 2380 59 2179 2087 2251 891 1055 527 253 1575 1124 1953 739 3478 2327 2217 2550 2565 740 1835 1502 3425 1512 2551 1641 2147 1853 2408 1196 957 2422 2268 1305 1654 918 1300 2184 813 2315 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 3658 1350.0500000000 100 3658 51 50 1349.7300000000 1350.4000000000 0.6700000000 154 4216 0.8627450980 2 51 1350.0200000000 13950.3396901576 50 100 33819.4600000000 False False 14464 30055 54970 17564 19351 53602 78523 23312 24545 5160 62255 29902 158850 13963 6007 150764 133 17203 24852 31189 64191 6117 22154 15372 35253 21784 50178 14066 24050 13353 22633 55877 27122 40094 23563 14394 24134 19276 50960 4359 19556 69 6118 104291 102262 20570 24594 20694 4851 22374 3659 1354.4600000000 100 3659 62 48 1353.6500000000 1355.5400000000 1.8900000000 155 10358 1.0000000000 1 1 1354.4600000000 100.0000000000 48 100 203.9583333333 False False 279 271 465 115 141 216 230 252 314 65 221 86 136 115 128 188 135 531 219 134 199 124 138 140 283 187 147 178 157 106 221 159 146 314 132 175 197 238 75 131 312 170 275 253 351 236 277 228 3660 1361.0600000000 100 3660 68 40 1360.3900000000 1362.0600000000 1.6700000000 158 11732 1.0000000000 1 1 1361.0600000000 100.0000000000 40 100 88.1000000000 False False 88 108 97 78 65 58 94 114 67 63 89 139 84 92 59 90 127 68 75 94 119 93 61 96 62 105 95 68 87 90 133 82 84 86 58 97 92 135 69 63 a740a769-d4df-406c-9771-a8916684f667 Alanine, 3-cyano- Acid (Amino) M000466 101 L- C4H6N2O2 InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 6232-19-5 ChEBI:16934 C02512 6f2e852b-153f-42ae-b3be-77899515bfc5 Alanine, 3-cyano- (2TMS) A138005 101 C10H22N2O2Si2 True False False 1 3661 1368.4500000000 100 3661 49 46 1368.0500000000 1368.8900000000 0.8400000000 161 2867 0.4000000000 2 10 1368.4500000000 2491.3172953935 46 100 885.2173913043 False False 112 223 1768 652 850 1181 1379 399 880 171 1725 722 2744 555 2854 135 115 980 1149 105 121 748 1647 964 1100 602 183 548 693 1353 475 1575 438 462 752 691 1126 99 468 625 2709 2263 448 387 791 753 3dd2e9ad-db9a-460e-8a6b-c01b0f67ac4e Threonine Acid (Amino) M000016 101 L- C4H9NO3 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 72-19-5 ChEBI:16857 C00188 threonine e449a211-33fc-45f4-b4f4-03cde1d4f4bf Threonine (3TMS) A140001 101 C13H33NO3Si3 64569-35-3 True False False 1 3662 1375.3400000000 100 3662 48 48 1375.1600000000 1375.6100000000 0.4500000000 163 3864 0.6153846153 3 13 1375.3200000000 705.3432070925 48 100 2523.8958333333 False False 933 1980 5287 1269 1598 3742 5372 1224 1797 1048 3379 2399 9302 1376 815 9790 1344 1478 2241 3900 1040 1438 1587 2781 1608 3515 1116 1366 1596 1579 3421 2060 4629 1455 1355 1456 1608 2455 738 1398 1257 7474 6573 1474 1463 1647 662 2122 f172da52-dc56-437b-a5e1-871d6803822c NA A141006 101 True False False 1 3663 1390.2600000000 100 3663 48 48 1389.9200000000 1390.5400000000 0.6200000000 171 4958 0.9655172413 11 29 1390.2400000000 374.8042631012 48 100 1349.7500000000 False False 903 1838 1335 958 1155 1045 930 932 1625 2324 1103 1157 849 1627 2559 1214 1459 1229 889 2195 2348 2130 1604 835 1080 1173 1757 980 1359 992 945 835 1632 1611 1355 930 1306 848 2230 1632 1494 1035 1026 880 1202 1320 1766 1157 3664 1395.0900000000 100 3664 25 22 1394.3500000000 1395.5900000000 1.2400000000 174 6537 1.0000000000 1 1 1395.0900000000 100.0000000000 22 100 72.0000000000 False False 69 109 71 67 61 70 68 91 85 76 56 52 65 90 60 69 95 77 56 61 75 61 3665 1403.7700000000 100 3665 80 50 1403.0300000000 1404.6600000000 1.6300000000 179 8449 1.0000000000 1 1 1403.7700000000 100.0000000000 50 100 113.8200000000 False False 88 124 132 125 98 126 116 91 103 63 97 135 117 180 103 167 159 113 69 80 123 142 103 69 106 76 98 133 106 57 67 153 122 156 141 80 120 103 174 80 155 121 58 172 106 111 155 140 72 106 3666 1408.7700000000 100 3666 55 55 1408.0900000000 1409.1000000000 1.0100000000 181 3560 2.0000000000 1 1 1408.7700000000 100.0000000000 55 100 668.9636363636 False False 790 642 544 786 712 691 851 977 707 843 588 185 844 586 1143 573 876 446 188 737 1269 698 709 783 467 247 482 367 840 712 577 489 686 573 827 694 814 864 516 588 703 597 873 205 542 1005 317 1115 807 762 843 575 613 327 598 3667 1411.1200000000 100 3667 48 38 1410.3100000000 1412.2300000000 1.9200000000 182 10984 1.0000000000 1 1 1411.1200000000 100.0000000000 38 100 255.0000000000 False False 52 136 89 163 121 209 400 159 155 85 217 1154 119 352 488 481 703 143 134 389 90 253 447 98 136 73 111 129 252 955 218 126 244 153 181 215 192 68 3668 1413.7000000000 100 3668 9 9 1413.1900000000 1413.8100000000 0.6200000000 184 12332 1.0000000000 1 1 1413.7000000000 100.0000000000 9 100 104.0000000000 False False 126 109 129 85 60 71 149 143 64 3669 1418.4200000000 100 3669 55 55 1417.9000000000 1418.6900000000 0.7900000000 187 1820 0.8000000000 1 5 1418.3900000000 912.3518464604 55 100 2278.0909090909 False False 2793 2957 3031 1827 2181 2586 3362 2707 2351 2097 1903 432 2489 2359 3419 2181 3225 1362 337 3342 3447 2813 2829 2591 3256 579 2143 1324 2678 2165 2774 1527 2878 1289 3207 2090 3361 2664 1846 1166 2435 1861 2963 328 2019 2749 659 3005 2922 3372 2959 2056 1915 345 2139 3670 1421.3400000000 100 3670 50 48 1421.0400000000 1422.1600000000 1.1200000000 188 3460 2.0000000000 1 1 1421.3400000000 100.0000000000 48 100 1691.8958333333 False False 115 263 192 1908 1140 1232 313 836 1925 6650 654 1275 625 2424 6605 381 277 189 306 359 8122 1094 3023 418 750 434 2202 177 2348 112 1912 63 2080 1474 2795 515 1751 328 6045 1334 4135 602 86 93 991 2184 7447 1027 3671 1428.4000000000 100 3671 55 55 1428.2000000000 1428.6400000000 0.4400000000 192 5734 0.8888888888 3 9 1428.4000000000 434.1445630118 55 100 2025.1090909090 False False 2044 2270 2182 2163 2097 2378 2397 1819 2243 1381 2189 1338 1759 2080 2146 2041 2470 1821 1164 2371 2263 2158 1913 2153 2392 1592 2058 2047 2045 1975 2137 1912 2123 1765 2283 2192 2162 2806 1939 1894 2151 2061 2278 1254 2050 1866 1383 1922 2284 2367 2180 2023 2092 1311 1997 f2e03d92-6230-47e2-a63a-820cc374380a NA A145005 101 True False False 1 3672 1442.1100000000 100 3672 55 55 1441.7400000000 1442.5300000000 0.7900000000 196 7221 0.8333333333 4 6 1442.0600000000 194.6488259984 55 100 438.2545454545 False False 513 465 339 441 478 492 529 381 433 283 427 288 388 502 475 500 603 341 212 561 509 494 480 472 544 336 532 416 487 430 486 468 502 345 530 488 561 474 436 328 466 426 494 233 443 393 260 435 512 474 487 421 470 206 415 4ecce1ef-4ac5-444e-8499-e543f3f8a305 NA A147001 101 True False False 1 3673 1452.0100000000 100 3673 55 55 1451.8300000000 1452.3200000000 0.4900000000 201 5796 1.0000000000 4 7 1452.0500000000 382.7428762611 55 100 901.6727272727 False False 874 843 835 977 836 1005 939 780 976 834 936 718 808 970 954 1003 1068 863 623 1053 1088 905 905 926 1013 800 963 947 987 803 904 976 911 930 874 924 1063 984 957 866 944 986 985 596 867 948 654 909 909 969 959 800 950 629 866 e1c96184-edca-44c4-bb80-68492e5bf368 NA145015 A145015 101 True False False 1 3674 1455.4500000000 100 3674 55 55 1455.2500000000 1455.7000000000 0.4500000000 202 4792 1.0000000000 5 24 1455.4000000000 2000.9148539916 55 100 5235.2909090909 False False 5607 6324 6557 5303 5561 6217 6574 4273 5815 3283 5507 2343 4226 5838 5982 5606 7001 4369 1833 6866 6571 6078 5804 6057 6511 2914 6150 4708 6012 5102 5857 5078 5710 3874 6098 5564 6638 6330 4673 3843 5735 4985 6335 1791 5409 4802 2428 5108 6430 6442 6116 5268 5510 1900 5025 3675 1461.1000000000 100 3675 50 47 1460.8700000000 1461.6400000000 0.7700000000 206 6000 1.0000000000 4 4 1461.0200000000 100.0000000000 47 100 1425.8085106383 False False 1038 2008 1741 905 1523 1351 1571 876 902 1401 1058 1437 1272 1983 946 1764 1578 1465 1155 2871 1378 1911 1575 1178 1369 1981 1794 977 1140 1571 1206 1334 1588 1769 1154 939 1091 1259 850 1717 1650 1488 1702 594 1271 1641 2041 3676 1462.2800000000 100 3676 9 7 1461.9600000000 1462.6600000000 0.7000000000 206 12944 1.0000000000 1 1 1462.2800000000 100.0000000000 7 100 810.4285714285 False False 804 760 837 1106 954 612 600 3677 1469.8400000000 100 3677 52 44 1469.0600000000 1470.2400000000 1.1800000000 210 14618 1.0000000000 1 1 1469.8400000000 100.0000000000 44 100 151.3636363636 False False 97 217 202 110 65 183 252 165 106 230 187 215 114 101 284 136 175 122 95 83 166 146 173 98 142 84 203 63 121 182 144 191 112 70 149 152 140 193 113 267 180 122 153 157 3678 1475.7800000000 100 3678 49 49 1475.3900000000 1476.5000000000 1.1100000000 211 626 16.2500000000 1 4 1475.7500000000 132.9781568409 49 100 820.8979591836 False False 299 526 376 659 709 681 369 326 724 2669 602 87 418 470 1043 2764 652 378 505 389 544 2788 461 1282 766 506 334 999 473 656 238 635 154 2299 966 788 446 644 325 2371 487 1734 542 682 253 584 826 2205 590 3679 1480.6800000000 100 3679 74 48 1479.4500000000 1481.5500000000 2.1000000000 213 6516 1.0000000000 1 1 1480.6800000000 100.0000000000 48 100 183.5416666666 False False 62 169 219 269 146 257 127 121 138 195 141 173 206 243 426 196 114 150 220 119 304 139 200 203 161 140 214 104 175 92 204 116 309 282 193 115 188 185 215 152 221 149 136 80 238 193 260 151 3680 1488.3700000000 100 3680 58 36 1487.4100000000 1489.9400000000 2.5300000000 217 8107 1.0000000000 1 1 1488.3700000000 100.0000000000 36 100 85.0833333333 False False 94 92 63 69 90 99 84 74 93 92 143 113 116 59 81 90 77 84 83 105 101 80 74 74 87 68 59 94 82 76 58 84 104 75 55 91 3681 1500.4300000000 100 3681 55 55 1499.8900000000 1501.1600000000 1.2700000000 221 9940 1.0000000000 1 1 1500.4300000000 100.0000000000 55 100 6446.9454545454 False False 3269 4704 25238 4170 4038 8010 12363 1604 4328 1843 4838 2632 1682 10242 2171 3914 16774 3123 3010 35343 2239 4195 2803 3852 6346 2826 3418 5611 6928 5285 8491 4067 3212 2917 3538 7603 4848 13663 3626 2551 6083 4201 4608 2655 3781 1793 3034 1856 33251 22020 2844 3583 6454 2681 4423 a4b5fb11-a4b6-4d75-9860-2acf670700b9 Aspartic acid Acid (Amino) M000033 101 L- C4H7NO4 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 56-84-8 ChEBI:17053 C00049 aspartate 04c8aa50-98ba-4f4d-910e-5ce8cce70527 Aspartic acid (3TMS) A152002 101 C13H31NO4Si3 55268-53-6 True False False 1 3682 1508.0400000000 100 3682 48 48 1507.8000000000 1508.2200000000 0.4200000000 226 3608 0.6000000000 2 25 1508.0400000000 4254.3172957010 48 100 7408.5000000000 False False 415 681 10524 8883 4415 12198 13155 5271 7102 1167 9759 5345 17227 5200 840 23220 1179 577 3891 4794 3395 1206 10722 4659 6599 6659 7973 1846 1935 1718 11319 1736 46915 6818 2625 9136 8587 4636 758 4340 8691 23044 17426 1117 4403 14422 1019 6061 3683 1515.4000000000 100 3683 54 49 1515.1000000000 1515.8300000000 0.7300000000 229 12306 1.0000000000 1 1 1515.4000000000 100.0000000000 49 100 235.6734693877 False False 169 251 194 259 241 264 266 182 165 270 298 211 313 291 272 346 57 211 193 238 197 275 240 283 248 258 235 229 214 251 194 255 189 241 183 251 248 284 189 232 285 207 294 333 87 221 304 231 199 3684 1522.6600000000 100 3684 80 55 1521.4500000000 1524.6000000000 3.1500000000 232 13936 1.0000000000 1 1 1522.6600000000 100.0000000000 55 100 1637.2000000000 False False 2593 5994 353 732 501 874 528 192 668 127 592 1140 92 741 208 1664 890 873 1711 495 221 8580 9979 1015 5920 1156 641 1087 6952 957 879 549 8274 732 3894 824 561 1360 1134 729 577 639 547 1210 641 421 933 188 819 641 2368 648 959 1678 1365 3685 1527.9400000000 100 3685 48 47 1527.4600000000 1528.3200000000 0.8600000000 234 4159 0.5000000000 2 4 1527.9400000000 1561.2911153667 47 100 766.2340425531 False False 134 314 106 1236 1119 589 144 673 1122 1695 490 485 73 1613 2400 81 65 649 136 1478 860 1321 390 798 334 1190 116 1356 153 881 119 200 1271 1689 566 1073 508 1997 1040 714 133 145 230 703 937 2160 527 3686 1536.6600000000 100 3686 92 49 1535.5800000000 1538.1500000000 2.5700000000 240 5722 1.0000000000 1 1 1536.6600000000 100.0000000000 49 100 144.4693877551 False False 104 174 318 178 132 109 191 75 160 105 53 158 65 125 320 192 335 110 156 149 89 118 99 175 173 175 74 137 91 159 123 100 228 138 103 182 109 176 95 91 63 72 331 218 124 123 129 71 104 3687 1542.8700000000 100 3687 70 43 1542.2400000000 1543.8300000000 1.5900000000 244 7337 1.0000000000 1 1 1542.8700000000 100.0000000000 43 100 144.8837209302 False False 159 141 68 236 221 92 64 196 92 100 105 117 121 254 101 167 146 154 107 90 123 138 182 214 82 166 160 230 156 92 83 266 206 129 171 170 143 151 93 111 192 149 92 3688 1548.9000000000 100 3688 46 35 1548.2100000000 1549.7900000000 1.5800000000 246 9148 1.0000000000 1 1 1548.9000000000 100.0000000000 35 100 138.4285714285 False False 178 124 56 174 252 119 171 70 282 53 392 68 86 135 65 121 88 91 175 90 146 122 83 272 97 115 119 119 60 56 272 275 77 135 107 3689 1553.2700000000 100 3689 82 47 1552.0800000000 1554.9700000000 2.8900000000 248 10570 1.0000000000 1 1 1553.2700000000 100.0000000000 47 100 128.8723404255 False False 132 199 289 87 96 109 184 122 79 86 69 160 135 245 96 78 319 196 106 109 116 92 105 101 118 86 130 88 116 65 119 126 107 263 66 66 90 116 62 129 100 328 240 103 80 74 75 3690 1563.2600000000 100 3690 32 21 1561.6200000000 1564.5900000000 2.9700000000 253 11604 1.0000000000 1 1 1563.2600000000 100.0000000000 21 100 75.9047619047 False False 55 91 93 67 117 73 78 65 69 78 111 61 65 70 68 64 84 74 70 79 62 3691 1570.1300000000 100 3691 55 40 1569.1100000000 1570.9500000000 1.8400000000 256 115 2.0000000000 1 1 1570.1300000000 100.0000000000 40 100 118.7750000000 False False 105 75 102 113 125 116 79 83 149 106 152 199 63 253 136 106 158 179 100 142 64 113 79 334 114 100 131 95 90 126 88 124 121 56 100 75 101 107 127 65 60bc7032-7cec-4b97-b365-ea6e475e6e3c Phenethylamine Amine (Aromatic) M000536 101 no C8H11N InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 64-04-0 ChEBI:18397 C05332 c558ef80-2a76-4273-964b-bd30ecc3ce8f Phenethylamine (2TMS) A156006 101 C14H27NSi2 58367-45-6 True False False 1 3692 1573.8700000000 100 3692 49 48 1573.4500000000 1574.1500000000 0.7000000000 257 8586 1.0000000000 3 3 1573.8700000000 100.0000000000 48 100 504.3125000000 False False 469 887 487 531 586 553 556 538 471 389 552 517 461 532 438 647 464 250 572 529 461 517 555 217 504 619 575 202 506 497 506 568 502 546 548 508 506 539 391 615 285 627 643 419 473 556 346 547 3693 1578.3100000000 100 3693 24 23 1577.9400000000 1578.7600000000 0.8200000000 259 5071 1.0000000000 1 1 1578.3100000000 100.0000000000 23 100 215.5652173913 False False 358 66 137 278 130 111 437 570 114 85 58 105 156 84 181 73 572 80 63 166 613 426 95 3694 1583.5600000000 100 3694 37 37 1583.0700000000 1584.0100000000 0.9400000000 262 2556 0.6764705882 10 34 1583.4800000000 1400.3312450670 37 100 2368.4324324324 False False 2923 6002 282 2476 3793 3964 247 923 709 1454 96 3652 4886 6452 4357 3502 485 4015 5018 479 775 3325 986 4144 126 531 796 1203 2703 1388 5289 62 2828 5093 2062 492 114 3695 1589.7300000000 100 3695 16 12 1589.3100000000 1590.4600000000 1.1500000000 266 8032 1.0000000000 1 1 1589.7300000000 100.0000000000 12 100 69.5000000000 False False 68 72 71 66 81 70 60 52 58 80 74 82 3696 1594.0400000000 100 3696 22 16 1593.5700000000 1594.7600000000 1.1900000000 269 9815 1.0000000000 1 1 1594.0400000000 100.0000000000 16 100 72.1250000000 False False 66 81 76 78 88 70 80 82 76 76 61 68 61 61 59 71 3697 1599.4200000000 100 3697 48 48 1599.1100000000 1599.8200000000 0.7100000000 272 3903 0.8750000000 4 16 1599.4100000000 674.0609588954 48 100 2078.1666666666 False False 1545 2090 2821 2080 1985 1934 1353 1727 2542 2300 2201 1740 1290 2053 2764 1493 1620 1837 1496 1915 2590 2191 2673 2289 1763 1913 2134 1760 3106 1716 2266 1555 1556 2486 3047 2244 2562 1673 3224 2297 1735 2697 1627 1287 1787 2128 3005 1655 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 3698 1612.2600000000 100 3698 48 48 1611.9800000000 1612.5700000000 0.5900000000 276 342 0.8461538461 5 52 1612.2600000000 3043.2141437135 48 100 8086.1458333333 False False 1696 4555 9993 6850 3853 10526 11827 7700 6071 6078 10284 8479 17774 5571 5749 18927 5540 4436 3865 10570 11919 4905 9787 8979 4883 8404 10214 5123 3614 2329 10822 2859 25342 10034 4476 7884 7232 7150 3890 4734 9446 16530 14368 1870 6606 12858 5514 6019 3699 1616.2900000000 100 3699 47 45 1615.6800000000 1616.8700000000 1.1900000000 277 13604 1.0000000000 1 1 1616.2900000000 100.0000000000 45 100 176.4000000000 False False 196 342 188 332 284 147 74 188 172 167 192 150 136 252 92 337 147 79 62 128 75 189 284 226 92 173 335 163 221 77 101 377 203 269 194 234 184 73 105 62 156 147 141 95 97 3700 1620.4000000000 100 3700 31 27 1619.9300000000 1620.7800000000 0.8500000000 278 1841 0.3636363636 3 11 1620.3400000000 623.2584251033 27 100 320.7037037037 False False 210 300 346 501 450 104 125 356 207 371 526 206 284 347 732 180 351 266 325 413 239 327 211 448 259 240 335 3701 1629.5000000000 100 3701 49 48 1629.1100000000 1629.9400000000 0.8300000000 283 6088 0.3333333333 3 6 1629.5000000000 1109.5036180997 48 100 544.5833333333 False False 183 424 1299 370 262 833 1153 478 484 139 777 524 1446 279 125 1479 1150 176 306 614 378 174 401 403 256 635 355 300 211 370 676 530 1677 306 210 513 360 530 82 322 520 1266 1262 264 390 601 131 516 3702 1639.7700000000 100 3702 61 48 1639.2200000000 1640.1100000000 0.8900000000 287 7314 1.0000000000 1 1 1639.7700000000 100.0000000000 48 100 147.3333333333 False False 142 239 123 149 120 129 129 159 170 226 165 123 119 168 187 116 218 120 111 67 265 66 177 130 154 76 164 172 113 108 131 145 244 127 143 153 147 120 210 115 189 130 144 83 112 169 170 135 3703 1645.7400000000 100 3703 103 47 1643.8500000000 1646.9800000000 3.1300000000 289 8772 1.0000000000 1 1 1645.7400000000 100.0000000000 47 100 133.3617021276 False False 100 184 94 135 113 151 111 104 135 111 79 158 131 190 143 152 143 106 154 178 107 219 143 67 98 134 129 98 137 145 90 148 163 159 162 107 110 150 122 173 144 123 126 150 101 164 127 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 3704 1665.0000000000 100 3704 48 48 1664.5600000000 1665.4100000000 0.8500000000 296 2415 0.8000000000 5 60 1665.0100000000 5059.0564731844 48 100 13147.0416666667 False False 3427 6899 27155 14623 10523 17893 11138 10561 10621 12677 15491 11699 19155 13063 16675 18504 7167 8228 6896 12719 19238 9004 22063 22272 10856 9685 18664 4841 7177 4274 22331 3390 27597 18896 11694 13800 15184 10953 10866 9777 13147 18908 15271 1578 11605 20421 15228 7224 3705 1671.3200000000 100 3705 7 7 1670.8000000000 1671.7800000000 0.9800000000 298 11869 1.0000000000 1 1 1671.3200000000 100.0000000000 7 100 77.0000000000 False False 137 59 54 76 58 78 77 3706 1674.9700000000 100 3706 9 9 1674.3600000000 1675.2500000000 0.8900000000 302 12920 1.0000000000 1 1 1674.9700000000 100.0000000000 9 100 66.8888888888 False False 78 57 66 57 77 59 69 71 68 3707 1680.4600000000 100 3707 11 9 1679.8500000000 1681.0500000000 1.2000000000 304 14232 1.0000000000 1 1 1680.4600000000 100.0000000000 9 100 91.2222222222 False False 80 181 83 53 107 65 71 52 129 3708 1686.2400000000 100 3708 15 10 1685.7300000000 1687.0500000000 1.3200000000 307 5070 1.0000000000 1 1 1686.2400000000 100.0000000000 10 100 71.2000000000 False False 64 72 58 76 74 56 91 86 77 58 3709 1693.1400000000 100 3709 28 21 1692.2500000000 1693.8900000000 1.6400000000 310 6824 1.0000000000 1 1 1693.1400000000 100.0000000000 21 100 82.1904761904 False False 112 61 93 114 82 72 87 71 83 55 91 92 67 101 61 58 85 71 86 78 106 3710 1699.0800000000 100 3710 68 51 1698.5400000000 1699.7400000000 1.2000000000 315 7962 1.0000000000 1 1 1699.0800000000 100.0000000000 51 100 283.6862745098 False False 232 439 390 318 253 312 326 259 61 261 264 334 289 330 276 288 345 91 365 254 229 286 358 230 370 353 266 236 328 190 256 219 392 254 438 307 342 302 357 228 219 294 78 282 379 325 153 225 358 291 236 3711 1705.1400000000 100 3711 52 43 1704.4900000000 1705.6700000000 1.1800000000 318 9421 1.0000000000 1 1 1705.1400000000 100.0000000000 43 100 170.0697674418 False False 212 134 253 132 167 176 252 163 166 251 230 119 117 158 114 149 169 433 177 218 185 111 240 198 168 116 314 134 84 306 125 119 158 181 85 113 59 132 121 166 162 148 98 3712 1707.5300000000 100 3712 48 32 1706.1300000000 1708.5900000000 2.4600000000 319 11063 1.0000000000 1 1 1707.5300000000 100.0000000000 32 100 110.4687500000 False False 171 76 111 80 103 127 94 176 71 102 80 138 175 176 187 78 77 136 115 139 126 85 79 127 114 71 79 78 95 110 59 100 3713 1712.0000000000 100 3713 75 47 1711.2100000000 1713.1900000000 1.9800000000 320 11584 1.0000000000 1 1 1712.0000000000 100.0000000000 47 100 107.8936170212 False False 127 242 94 104 84 100 86 87 77 98 119 114 137 117 94 118 120 93 103 99 132 132 145 85 114 91 108 147 99 100 69 128 121 136 118 88 91 102 98 123 93 104 57 125 118 66 68 3714 1716.0200000000 100 3714 63 42 1715.3500000000 1716.8100000000 1.4600000000 322 4907 2.0000000000 1 1 1716.0200000000 100.0000000000 42 100 105.8333333333 False False 90 84 149 74 100 83 103 53 105 130 178 130 124 80 116 63 118 110 75 156 107 84 78 140 146 119 62 201 61 85 145 92 139 104 90 54 109 85 126 150 72 75 3715 1720.4900000000 100 3715 55 47 1720.0200000000 1720.9300000000 0.9100000000 324 3109 7.0000000000 1 1 1720.4900000000 100.0000000000 47 100 244.3617021276 False False 274 152 287 194 296 223 264 412 247 68 360 317 191 225 137 140 244 307 277 630 104 164 192 465 349 198 293 472 169 276 263 220 53 290 175 240 245 312 130 254 143 148 201 326 219 142 197 3716 1733.8000000000 100 3716 57 48 1733.3000000000 1734.4100000000 1.1100000000 330 4692 1.0000000000 1 1 1733.8000000000 100.0000000000 48 100 245.5625000000 False False 254 620 133 267 287 222 276 170 289 308 205 105 269 412 195 312 340 256 191 181 272 113 307 213 198 182 273 194 188 159 190 278 312 301 295 207 191 145 272 304 218 321 321 203 156 257 230 195 3717 1745.0800000000 100 3717 57 49 1743.7900000000 1745.6200000000 1.8300000000 333 6529 1.0000000000 1 1 1745.0800000000 100.0000000000 49 100 530.8775510204 False False 684 1537 906 453 537 440 432 79 780 599 224 735 524 423 521 312 280 731 467 504 1322 324 320 374 878 500 436 605 674 303 429 688 514 367 494 509 514 527 467 332 565 378 410 515 543 578 561 302 416 3718 1756.1500000000 100 3718 39 29 1754.9100000000 1756.7500000000 1.8400000000 337 8199 1.0000000000 1 1 1756.1500000000 100.0000000000 29 100 80.2758620689 False False 66 81 80 78 67 117 103 61 72 114 112 54 73 62 60 133 54 72 64 69 64 77 75 87 67 105 119 88 54 3719 1760.0800000000 100 3719 48 48 1759.7900000000 1760.4700000000 0.6800000000 338 9487 1.0000000000 1 1 1760.0800000000 100.0000000000 48 100 509.6666666666 False False 570 806 1516 706 470 529 477 343 414 452 533 529 496 444 508 674 817 440 338 672 539 397 755 564 409 492 432 340 806 338 622 544 326 452 446 391 457 256 397 334 438 570 588 480 231 377 385 364 7fba778c-d6b8-495c-bfe7-1cb8ec4abeab Glutamine Acid (Amino) M000032 101 L- C5H10N2O3 InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 56-85-9 ChEBI:18050 C00064 glutamine 7ae2d13b-ff9a-421b-b5f3-2105356ecce1 Glutamine, DL- (3TMS) A178001 101 C14H34N2O3Si3 True False False 1 3720 1765.5200000000 100 3720 51 48 1764.8500000000 1765.9000000000 1.0500000000 339 3707 0.6000000000 5 10 1765.4800000000 346.3436631269 48 100 761.2708333333 False False 183 356 408 966 427 1074 442 507 837 897 816 681 803 706 1826 617 390 316 344 502 1488 362 1320 1062 490 440 1301 362 508 166 1389 219 1640 1258 868 785 1220 580 1094 425 820 778 506 184 663 1556 1418 541 3721 1769.0000000000 100 3721 10 9 1768.6300000000 1769.1800000000 0.5500000000 339 12233 1.0000000000 1 1 1769.0000000000 100.0000000000 9 100 86.2222222222 False False 84 67 56 80 65 75 60 211 78 3722 1775.2100000000 100 3722 63 48 1774.1700000000 1775.9300000000 1.7600000000 340 9914 1.0000000000 1 2 1775.0600000000 364.9353979383 48 100 204.7083333333 False False 259 153 253 192 245 198 222 319 198 119 259 255 226 191 160 155 85 276 240 182 238 120 181 184 374 267 179 200 386 194 208 259 295 121 228 143 168 171 232 211 91 161 212 54 200 220 155 187 3723 1783.8200000000 100 3723 82 47 1782.7600000000 1785.5100000000 2.7500000000 342 14858 1.0000000000 1 1 1783.8200000000 100.0000000000 47 100 143.5106382978 False False 211 249 132 144 141 74 130 175 123 149 232 135 107 84 74 175 143 152 224 93 80 128 254 140 120 180 309 125 183 123 124 114 104 93 129 119 188 123 130 149 92 129 117 164 124 114 143 3724 1789.4500000000 100 3724 27 20 1788.7300000000 1789.8300000000 1.1000000000 345 5860 1.0000000000 1 1 1789.4500000000 100.0000000000 20 100 72.3000000000 False False 61 68 79 72 99 83 82 84 61 90 62 81 77 66 60 74 68 61 60 58 3725 1793.0000000000 100 3725 74 42 1791.9000000000 1794.3400000000 2.4400000000 346 7272 1.0000000000 1 1 1793.0000000000 100.0000000000 42 100 127.7857142857 False False 117 87 79 193 133 120 124 87 193 159 185 94 68 82 124 150 65 91 150 155 132 176 133 117 99 95 176 141 164 66 123 194 157 70 120 115 157 160 73 146 156 141 3726 1800.0000000000 100 3726 55 55 1799.7600000000 1800.2000000000 0.4400000000 347 5045 8.0000000000 1 1 1800.0000000000 100.0000000000 55 100 3923.2363636363 False False 4360 3892 2312 4599 3132 3741 4153 3137 4393 3848 3144 3334 2985 4339 4274 4665 4779 3855 3411 4455 4709 3082 4482 4275 4778 3386 4679 4013 3834 3530 3460 4284 4694 4509 3858 4210 4763 3482 4072 4003 4396 4312 4497 2973 4159 3617 2819 3342 4242 3961 3753 4154 3800 3884 2958 3727 1803.4300000000 100 3727 46 45 1802.9600000000 1804.0800000000 1.1200000000 347 10141 1.0000000000 1 1 1803.4300000000 100.0000000000 45 100 722.7555555555 False False 379 3094 10080 101 860 418 269 259 463 745 487 258 71 366 533 333 3916 153 280 790 423 460 971 525 358 229 117 313 103 610 729 271 141 122 202 76 502 218 261 93 308 807 217 362 251 3728 1811.5800000000 100 3728 48 48 1811.2800000000 1812.5800000000 1.3000000000 348 279 81.0000000000 1 1 1811.5800000000 100.0000000000 48 100 2519.9166666666 False False 2456 2598 2532 2357 2458 2291 2458 2431 2325 2892 2584 2253 2494 2220 3338 2501 2703 2466 2460 2539 3139 2523 2672 2633 2377 2368 2318 2441 2208 2553 2358 2534 3215 2165 2201 2462 2186 2554 2980 2517 2657 2336 2520 2523 2533 2417 2683 2527 3729 1815.4900000000 100 3729 48 43 1813.8800000000 1816.2600000000 2.3800000000 348 331 4.0000000000 1 1 1815.4900000000 100.0000000000 43 100 1862.4418604651 False False 2351 269 4041 2234 2010 1844 2264 58 2421 85 1440 2343 2163 2414 969 124 2849 2367 252 2449 2059 2232 2117 2403 1194 2487 1901 2439 2117 2540 1836 2056 2286 912 2265 2357 76 2162 2324 2256 2178 1289 1652 3730 1822.2200000000 100 3730 60 42 1821.5700000000 1823.3000000000 1.7300000000 350 14336 1.0000000000 1 1 1822.2200000000 100.0000000000 42 100 137.8095238095 False False 98 96 70 135 69 95 160 284 142 125 87 79 100 138 98 63 1066 69 84 192 123 112 171 58 95 155 52 71 236 144 95 70 157 113 90 72 74 100 200 121 123 106 3731 1826.1000000000 100 3731 14 12 1825.4500000000 1826.5300000000 1.0800000000 352 4875 1.0000000000 1 1 1826.1000000000 100.0000000000 12 100 75.8333333333 False False 68 73 60 75 81 75 80 79 75 58 80 106 3732 1832.2000000000 100 3732 38 25 1831.1200000000 1833.4000000000 2.2800000000 353 6595 1.0000000000 1 1 1832.2000000000 100.0000000000 25 100 78.8000000000 False False 122 61 65 73 78 54 70 72 80 89 147 95 90 73 72 81 61 58 83 70 66 77 70 87 76 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 3733 1839.9500000000 100 3733 47 47 1839.4600000000 1840.2400000000 0.7800000000 358 1898 0.7540983606 16 61 1839.8300000000 981.6948399669 47 100 3301.5319148936 False False 2568 3054 2574 3667 4259 3334 3159 1396 2821 5005 3668 4124 3716 2860 3890 3353 3847 3595 2736 2782 4113 4238 5810 3197 3227 3563 4144 3093 3332 3156 1938 2553 2877 3471 4004 3867 2512 1752 3517 2145 3421 4143 840 3884 4742 2076 3149 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 3734 1848.4400000000 100 3734 48 48 1848.1200000000 1848.8600000000 0.7400000000 362 2151 0.8630136986 23 73 1848.4500000000 628.0236447110 48 100 1870.2291666666 False False 2865 6383 2927 954 917 1284 787 1495 767 2370 1054 635 1836 1905 1783 1553 11249 2417 1122 1470 2845 1397 1339 1573 1117 988 1577 2199 454 2654 955 2412 2825 1069 1216 1486 1246 972 2484 1417 1492 1616 810 1840 1210 1644 1853 1308 3735 1852.7600000000 100 3735 7 7 1852.4900000000 1852.9600000000 0.4700000000 364 11092 1.0000000000 1 1 1852.7600000000 100.0000000000 7 100 115.7142857142 False False 98 199 123 118 77 133 62 3736 1853.8900000000 100 3736 14 13 1853.3200000000 1854.2300000000 0.9100000000 365 11138 1.0000000000 1 2 1853.8600000000 100.0000000000 13 100 93.4615384615 False False 74 105 63 75 77 290 81 69 76 117 55 74 59 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 3737 1857.5900000000 100 3737 48 48 1857.2300000000 1857.9600000000 0.7300000000 365 2299 0.2000000000 3 20 1857.6100000000 2138.7435567495 48 100 1026.8958333333 False False 1601 3475 1653 515 495 672 416 790 400 1333 535 299 954 1060 995 873 6097 1403 585 466 1740 742 720 869 666 528 910 1141 206 1370 431 1338 1765 472 698 858 654 478 1532 800 976 957 274 1251 557 905 1060 776 3738 1861.1600000000 100 3738 14 13 1860.7500000000 1861.6300000000 0.8800000000 367 14874 1.0000000000 1 1 1861.1600000000 100.0000000000 13 100 141.5384615384 False False 85 134 97 69 869 68 73 100 54 101 74 56 60 3739 1866.5100000000 100 3739 61 47 1865.6800000000 1867.6000000000 1.9200000000 370 3837 0.4285714285 1 7 1866.2300000000 525.4124550940 47 100 318.1702127659 False False 209 437 375 209 230 475 312 357 177 312 423 285 353 346 420 287 228 356 254 377 342 395 340 660 248 293 340 353 188 279 305 138 284 319 245 396 399 299 212 283 163 225 343 470 536 291 186 3740 1874.6100000000 100 3740 49 49 1874.3100000000 1875.2700000000 0.9600000000 372 780 10.0000000000 1 1 1874.6100000000 100.0000000000 49 100 1876.6326530612 False False 2584 5463 3562 1147 1150 1381 1120 1498 782 1773 1232 998 1604 1608 1720 1703 96 8743 4466 1192 1399 2378 1227 1407 2512 1072 1346 1622 4502 954 2250 1241 2301 2283 1162 1297 1431 1192 1123 1892 1278 1267 1676 1127 2575 1231 1500 1713 1175 3741 1881.6400000000 100 3741 76 45 1880.1100000000 1883.9700000000 3.8600000000 373 8932 1.0000000000 1 2 1882.2200000000 200.5239076445 45 100 196.6666666666 False False 61 292 66 154 96 133 160 128 339 353 78 179 156 85 107 242 147 257 142 133 1383 189 138 119 174 134 200 139 122 152 73 81 204 385 150 105 82 144 357 337 236 181 84 286 87 3742 1895.1600000000 100 3742 17 17 1894.4900000000 1895.5000000000 1.0100000000 380 10164 1.0000000000 1 1 1895.1600000000 100.0000000000 17 100 209.4705882352 False False 188 501 116 76 67 66 921 396 107 133 343 129 126 90 65 170 67 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane Alkane M000543 101 n- C19H40 InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 ChEBI:32927 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane A190001 101 C19H40 True False False 1 3743 1900.0000000000 100 3743 55 55 1899.7300000000 1900.2200000000 0.4900000000 382 5279 1.0000000000 19 34 1900.0000000000 356.0202165575 55 100 5003.0909090909 False False 5580 5776 5354 5585 4864 5304 4825 3186 5175 4569 4607 5179 3172 5365 4371 5518 5506 4950 5297 5400 4900 5884 5553 4762 5323 5784 5359 5593 5347 4004 4047 5469 5607 5043 4784 5005 5719 5303 4905 4897 5286 5442 5323 4680 4965 4313 4123 3456 5382 4851 5385 4942 5195 5023 3933 0013cd6b-1671-4369-b1be-f531611e50c7 Lysine Acid (Amino) M000014 101 L- C6H14N2O2 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 56-87-1 ChEBI:18019 C00047 lysine d59a5d70-1386-4012-89a8-9d8570abc064 Lysine (4TMS) A192003 101 C18H46N2O2Si4 55429-07-7 True False False 1 3744 1908.1300000000 100 3744 48 48 1907.6900000000 1908.4800000000 0.7900000000 385 8039 1.0000000000 4 5 1907.9800000000 107.9952430717 48 100 589.0833333333 False False 1173 2648 1906 421 356 402 394 399 421 409 418 381 492 451 378 568 3177 305 465 400 422 388 405 369 349 452 347 386 409 697 406 1521 404 456 359 380 345 405 328 416 242 453 390 971 299 394 379 340 3745 1916.2600000000 100 3745 50 43 1915.7300000000 1916.7900000000 1.0600000000 387 2737 16.0000000000 1 1 1916.2600000000 100.0000000000 43 100 819.4883720930 False False 3528 7711 1677 194 115 134 872 54 669 66 237 359 515 79 68 2771 187 176 98 124 1034 87 1245 100 803 85 1115 152 2618 158 3099 95 131 954 141 661 135 195 84 2081 282 85 264 3746 1930.6100000000 100 3746 49 49 1930.0000000000 1931.2700000000 1.2700000000 391 4088 1.0000000000 1 1 1930.6100000000 100.0000000000 49 100 1214.3877551020 False False 1051 2310 1348 1143 1140 1027 1319 957 1065 1237 146 1297 1203 1677 1250 1127 1345 2016 1100 1236 1889 1317 1388 1459 1484 1126 1265 1215 1239 1101 1218 1150 1136 957 1283 1234 1320 1193 1072 880 1301 812 1324 1219 632 1068 1361 970 898 3747 1939.9000000000 100 3747 47 47 1938.8600000000 1940.5200000000 1.6600000000 397 1470 77.0000000000 1 1 1939.9000000000 100.0000000000 47 100 1539.6595744680 False False 1859 1839 1193 1528 1324 1866 1959 883 625 1721 1549 2235 1142 564 2666 1508 2472 2803 3125 646 2472 983 1836 1670 2320 1083 2714 1176 1735 1269 1683 548 973 1267 1635 1224 2132 504 2558 418 1517 1528 1531 1672 970 414 1025 3748 1947.0000000000 100 3748 54 35 1945.6700000000 1948.1300000000 2.4600000000 399 409 3.0000000000 1 1 1947.0000000000 100.0000000000 35 100 133.2000000000 False False 248 545 156 86 69 77 114 106 97 65 118 81 83 174 372 85 111 171 65 55 82 205 190 106 135 92 90 80 115 77 189 150 144 67 62 3749 1977.2400000000 100 3749 42 28 1975.9800000000 1978.6600000000 2.6800000000 407 9504 1.0000000000 1 1 1977.2400000000 100.0000000000 28 100 71.1071428571 False False 60 95 70 60 54 60 77 85 79 99 55 78 84 67 91 57 55 87 62 62 58 70 71 76 60 84 79 56 3750 1986.2600000000 100 3750 66 39 1984.4300000000 1987.6600000000 3.2300000000 411 11059 1.0000000000 1 1 1986.2600000000 100.0000000000 39 100 100.7692307692 False False 100 153 111 111 76 86 111 87 86 98 92 93 74 84 131 115 127 86 154 90 133 78 79 104 134 113 128 74 94 132 100 66 123 104 90 90 67 57 99 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 3751 1997.4800000000 100 3751 48 48 1996.8000000000 1998.0300000000 1.2300000000 413 453 0.8606557377 106 122 1997.3900000000 152.0363058432 48 100 690.5833333333 False False 1049 2494 1429 441 571 646 785 844 251 441 917 648 576 402 580 774 1458 810 670 187 657 1114 517 852 446 673 502 953 597 719 543 659 614 392 484 511 498 553 455 769 287 560 775 1121 616 440 473 395 3752 2009.8600000000 100 3752 26 21 2008.9200000000 2010.9700000000 2.0500000000 418 13509 1.0000000000 1 1 2009.8600000000 100.0000000000 21 100 88.7619047619 False False 89 81 64 67 71 176 77 65 130 74 53 78 64 65 133 62 79 192 56 59 129 3753 2032.9600000000 100 3753 13 11 2032.6400000000 2033.4400000000 0.8000000000 425 15003 1.0000000000 1 1 2032.9600000000 100.0000000000 11 100 88.0909090909 False False 76 69 91 132 109 64 122 84 88 75 59 3754 2043.7500000000 100 3754 55 44 2042.5000000000 2044.9000000000 2.4000000000 429 5578 1.0000000000 1 1 2043.7500000000 100.0000000000 44 100 117.2272727272 False False 79 179 102 158 96 145 91 82 113 277 96 218 79 65 101 131 81 97 83 231 245 112 115 113 83 81 158 155 70 67 70 134 151 181 62 66 81 122 150 72 148 86 73 59 3755 2070.8800000000 100 3755 48 48 2070.3100000000 2071.2500000000 0.9400000000 438 2804 0.8369565217 51 92 2070.8100000000 294.1327696191 48 100 666.7291666666 False False 510 1206 740 674 659 684 769 733 527 630 661 618 786 704 471 878 634 801 706 912 494 806 765 880 588 672 711 829 684 433 630 598 461 620 639 651 633 645 501 843 326 699 721 625 689 529 478 550 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 3756 2078.4900000000 100 3756 48 48 2077.8700000000 2078.9800000000 1.1100000000 441 3994 0.8066298342 129 181 2078.5000000000 335.7656335739 48 100 1265.1250000000 False False 756 1455 636 1178 1295 1239 1558 1425 1213 1085 1291 1315 1682 1348 967 1770 690 1756 1771 1828 1056 1653 1143 1475 1521 1525 1133 2147 1221 928 1166 699 983 1048 1370 1472 1407 1247 973 1754 695 1378 1154 660 1229 1244 807 1380 3757 2089.0600000000 100 3757 49 49 2088.6400000000 2089.5500000000 0.9100000000 445 863 3.0000000000 1 1 2089.0600000000 100.0000000000 49 100 1538.0816326530 False False 3441 6794 1500 2642 1329 1878 1737 1614 1464 982 2482 58 1069 1547 1227 533 1032 4624 1432 888 1132 1603 1070 1318 1712 1264 1448 1535 1854 1010 1270 2395 1315 1039 1162 1042 1013 1056 1004 1142 1072 510 1017 2145 2116 1037 1033 895 884 3758 2112.4200000000 100 3758 9 9 2111.9200000000 2112.7000000000 0.7800000000 450 11484 1.0000000000 1 1 2112.4200000000 100.0000000000 9 100 73.4444444444 False False 102 52 66 75 78 75 61 57 95 3759 2118.0100000000 100 3759 63 39 2116.5100000000 2119.1000000000 2.5900000000 452 1802 2.0000000000 1 1 2118.0100000000 100.0000000000 39 100 82.3333333333 False False 84 223 71 62 69 111 85 82 75 88 65 117 86 73 78 71 69 107 51 70 80 125 74 64 75 124 94 65 63 65 73 76 102 62 59 76 61 58 78 3760 2128.4000000000 100 3760 56 48 2127.7500000000 2129.0500000000 1.3000000000 455 14129 1.0000000000 1 1 2128.4000000000 100.0000000000 48 100 518.5625000000 False False 607 698 603 515 474 582 605 634 371 570 470 505 637 424 463 548 634 603 533 663 531 615 455 571 431 540 465 748 522 421 530 496 439 472 497 526 426 425 427 564 371 442 512 330 509 510 469 508 3761 2136.8400000000 100 3761 48 48 2136.3300000000 2137.3400000000 1.0100000000 457 1647 26.5000000000 2 2 2136.8600000000 100.0000000000 48 100 13896.7708333333 False False 15198 8973 14269 14816 13986 14935 14833 14571 14089 13821 14937 14819 14693 15073 13751 12612 13248 13635 13025 14092 14414 13931 15665 13105 13962 14307 13410 14533 14998 12524 14352 15134 13092 14255 14042 14257 15104 13834 13531 12255 9422 13510 14104 12750 15429 14234 13652 13863 3762 2138.2000000000 100 3762 8 8 2137.8100000000 2138.5500000000 0.7400000000 458 6650 1.0000000000 1 1 2138.2000000000 100.0000000000 8 100 11678.1250000000 False False 13906 10252 11516 11880 12046 10359 13660 9806 3763 2143.2400000000 100 3763 49 47 2142.5400000000 2143.5800000000 1.0400000000 461 7957 1.0000000000 1 1 2143.2400000000 100.0000000000 47 100 272.5319148936 False False 339 103 337 232 205 259 314 337 174 235 254 299 202 260 284 897 327 219 326 232 289 234 364 176 312 240 438 210 340 266 316 238 231 235 287 293 291 190 260 194 237 196 204 264 253 202 214 3764 2150.6800000000 100 3764 13 11 2150.0700000000 2151.4300000000 1.3600000000 462 9581 1.0000000000 1 1 2150.6800000000 100.0000000000 11 100 77.6363636363 False False 96 133 60 88 62 70 61 94 62 62 66 3765 2181.5600000000 100 3765 12 11 2181.0700000000 2182.2600000000 1.1900000000 469 10833 1.0000000000 1 1 2181.5600000000 100.0000000000 11 100 69.0909090909 False False 80 73 73 75 79 66 72 68 57 57 60 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 3766 2199.9300000000 100 3766 55 55 2199.7800000000 2200.2700000000 0.4900000000 475 2785 0.9333333333 21 45 2200.0000000000 917.9921858900 55 100 5197.9090909090 False False 5570 4878 5514 5657 5028 5600 5186 3355 5481 4272 5097 5337 3094 6242 4517 5869 6030 5142 5555 5329 4830 5496 5626 5418 5424 5636 5916 6375 5640 4564 4359 5742 5875 5410 4944 5538 5730 5386 5312 4894 5406 6060 5579 5063 4876 4071 4120 3505 5572 5252 5345 4921 5703 5286 4258 3767 2216.8000000000 100 3767 70 44 2215.3600000000 2218.2200000000 2.8600000000 477 13487 1.0000000000 1 1 2216.8000000000 100.0000000000 44 100 121.0681818181 False False 281 336 255 83 81 93 75 77 91 103 113 64 116 78 92 565 86 109 98 85 68 150 74 95 71 110 87 140 66 379 87 106 58 84 81 80 62 83 59 83 173 66 92 92 3768 2242.8700000000 100 3768 26 23 2242.1600000000 2243.8600000000 1.7000000000 483 14973 1.0000000000 1 1 2242.8700000000 100.0000000000 23 100 130.4782608695 False False 115 293 76 75 82 119 73 83 89 164 266 205 141 376 150 77 72 89 91 87 81 96 101 732a5665-46da-4ad4-9009-fa0688cf6398 Spermidine Amine (Poly) M000106 101 no C7H19N3 InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 124-20-9 ChEBI:16610 C00315 spermidine dbd92e38-0ed4-488e-9d1e-90e162742389 Spermidine (5TMS) A226002 101 C22H59N3Si5 True False False 1 3769 2247.6700000000 100 3769 47 47 2247.1200000000 2248.4800000000 1.3600000000 485 5500 0.6666666666 2 3 2247.6800000000 426.4746484643 47 100 1032.1063829787 False False 657 612 1412 961 443 1257 862 1207 1173 1137 1000 1629 1381 1056 1243 130 107 623 462 1732 88 1703 1439 974 112 1473 922 1085 756 1479 783 1592 420 1321 1396 1643 862 1136 1142 720 1800 1428 513 833 1779 1197 829 3770 2255.7800000000 100 3770 12 11 2255.0300000000 2256.2500000000 1.2200000000 488 7345 1.0000000000 1 1 2255.7800000000 100.0000000000 11 100 71.5454545454 False False 62 109 71 54 65 67 87 81 66 53 72 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 3771 2278.2800000000 100 3771 48 48 2277.5000000000 2279.0300000000 1.5300000000 492 1494 0.8173913043 73 115 2278.2100000000 724.9300784301 48 100 4359.9166666666 False False 3639 4368 4570 4603 4153 4030 4624 4324 3961 4202 4974 4643 4575 4605 3856 5038 4680 4897 4430 4948 3487 5082 4556 4835 4224 4707 4524 5743 4571 3050 4631 3659 3613 4621 4726 4413 5017 4359 3635 4834 2818 4138 4305 3249 4477 4971 3540 4371 3772 2283.8800000000 100 3772 48 47 2282.8600000000 2284.5400000000 1.6800000000 493 2510 5.0000000000 1 1 2283.8800000000 100.0000000000 47 100 210.2765957446 False False 210 355 194 196 237 242 195 229 90 207 219 193 193 212 169 342 211 263 223 314 192 248 193 298 170 283 233 219 216 129 212 118 106 185 223 289 199 154 259 119 233 220 157 186 177 185 186 3773 2293.5700000000 100 3773 49 48 2292.9600000000 2294.0700000000 1.1100000000 499 3897 8.0000000000 1 1 2293.5700000000 100.0000000000 48 100 302.2916666666 False False 271 563 253 277 301 250 341 264 277 259 358 327 369 336 201 394 327 374 337 427 212 375 278 353 277 344 331 401 225 216 291 275 240 310 288 306 329 279 242 363 134 307 320 251 307 307 190 253 962672d2-8750-46fd-9a76-e598aa2319da Glucose-6-phosphate Sugar (Phosphate) M000513 101 D- C6H13O9P InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 56-73-5 ChEBI:4170 C00092 glucose-6-p 249ea5fd-66e6-4293-838b-586365a336f4 Glucose-6-phosphate (1MEOX) (6TMS) MP A233002 101 C25H64NO9PSi6 True False False 1 3774 2301.2300000000 100 3774 25 19 2300.0000000000 2302.3200000000 2.3200000000 500 12165 1.0000000000 2 3 2300.9900000000 105.4998641662 19 100 77.5263157894 False False 69 82 67 94 77 71 84 86 77 79 62 63 79 61 116 76 74 81 75 3775 2326.6100000000 100 3775 20 17 2325.8300000000 2327.0500000000 1.2200000000 505 12 0.5625000000 9 16 2326.5000000000 137.8588139625 17 100 113.7647058823 False False 79 114 62 197 122 66 226 104 89 117 72 147 99 88 54 154 144 3776 2335.1400000000 100 3776 18 17 2334.4600000000 2335.9600000000 1.5000000000 507 4132 1.0000000000 1 1 2335.1400000000 100.0000000000 17 100 70.0588235294 False False 71 105 69 65 78 64 61 79 108 54 73 58 59 59 58 71 59 3777 2351.5600000000 100 3777 52 48 2350.4900000000 2352.1400000000 1.6500000000 514 3651 2.0000000000 1 1 2351.5600000000 100.0000000000 48 100 187.2291666666 False False 294 598 426 160 171 145 151 133 131 134 232 161 126 157 131 245 367 147 212 113 192 228 179 220 138 247 183 243 110 170 113 318 112 154 151 166 133 142 130 193 130 156 208 138 142 189 111 157 3778 2464.2200000000 100 3778 18 17 2463.5100000000 2464.5400000000 1.0300000000 542 7932 1.0000000000 1 1 2464.2200000000 100.0000000000 17 100 68.9411764705 False False 55 74 71 66 53 98 68 80 60 60 62 68 65 66 59 79 88 3779 2564.6200000000 100 3779 52 41 2563.8000000000 2565.5600000000 1.7600000000 559 9378 1.0000000000 1 1 2564.6200000000 100.0000000000 41 100 82.4146341463 False False 97 129 97 80 78 74 68 113 73 93 62 68 63 76 97 99 70 66 64 94 66 85 83 59 92 92 64 109 82 96 113 57 76 99 70 53 93 72 63 112 82 3780 2601.7600000000 100 3780 70 47 2600.4200000000 2603.0100000000 2.5900000000 566 10809 1.0000000000 1 1 2601.7600000000 100.0000000000 47 100 86.3404255319 False False 103 70 106 101 81 101 68 89 87 59 74 57 108 70 100 120 60 101 83 64 72 109 89 118 118 51 105 59 76 56 87 92 88 100 81 54 108 86 83 76 123 67 77 106 109 100 66 3781 2616.6300000000 100 3781 47 47 2616.0500000000 2617.1200000000 1.0700000000 569 1159 13.1666666666 3 6 2616.6300000000 201.2386947570 47 100 1767.4893617021 False False 1734 1605 1733 1557 1777 1461 1607 1776 2129 1964 1520 1882 1804 1701 2219 1658 1751 1734 1620 1772 2267 1763 1735 1713 1489 1545 1997 1736 1983 1677 1745 1814 2166 1835 1525 1673 1503 1744 2136 1673 1616 1666 1792 1904 1653 2069 1649 3782 2620.2100000000 100 3782 29 27 2619.1700000000 2620.9600000000 1.7900000000 569 1302 4.0000000000 1 1 2620.2100000000 100.0000000000 27 100 1243.8518518518 False False 265 374 1284 1001 1474 1907 1458 1302 1275 793 1922 328 2036 1132 1431 1571 1073 1891 1056 1503 1512 1742 893 1091 564 1777 929 3783 2621.6400000000 100 3783 16 16 2621.3400000000 2622.4700000000 1.1300000000 569 1201 28.0000000000 1 1 2621.6400000000 100.0000000000 16 100 1682.8750000000 False False 1564 1659 1688 1753 1702 1813 1836 1835 1688 1324 1719 1604 1696 1785 1608 1652 3784 2661.0200000000 100 3784 61 38 2659.7300000000 2662.2600000000 2.5300000000 581 5677 1.0000000000 1 1 2661.0200000000 100.0000000000 38 100 93.5000000000 False False 108 122 116 65 109 81 60 144 91 65 66 56 109 100 99 84 76 58 131 114 64 85 90 140 75 103 116 136 73 58 86 64 103 116 98 112 88 92 3785 2713.6400000000 100 3785 13 11 2712.8600000000 2714.2100000000 1.3500000000 597 7172 1.0000000000 1 1 2713.6400000000 100.0000000000 11 100 97.8181818181 False False 99 167 86 70 150 64 60 92 92 131 65 3786 2720.5600000000 100 3786 32 26 2719.3600000000 2721.5200000000 2.1600000000 598 966 0.4210526315 4 19 2720.0100000000 113.9585175533 26 100 73.4230769230 False False 88 60 76 57 79 79 69 80 63 70 64 59 75 88 69 126 54 68 69 71 87 57 86 76 62 77 3787 2731.7900000000 100 3787 47 36 2730.5500000000 2732.8300000000 2.2800000000 600 10066 1.0000000000 1 1 2731.7900000000 100.0000000000 36 100 80.8055555555 False False 61 118 73 74 89 73 114 58 96 79 105 78 69 79 100 67 100 71 127 73 62 64 77 59 92 69 107 63 81 69 67 117 73 83 61 61 3788 2738.5800000000 100 3788 48 42 2738.0100000000 2739.3600000000 1.3500000000 601 11044 1.0000000000 1 2 2738.2200000000 284.7318597164 42 100 174.4761904761 False False 232 535 184 171 76 133 219 205 72 155 188 257 236 308 85 206 160 60 115 101 249 111 183 116 286 89 222 154 276 91 92 62 255 176 228 144 203 166 192 105 148 82 3789 2786.3300000000 100 3789 73 54 2785.5400000000 2787.4100000000 1.8700000000 615 12819 1.0000000000 1 1 2786.3300000000 100.0000000000 54 100 164.3148148148 False False 175 128 209 206 156 182 119 91 193 231 105 135 82 150 86 194 178 149 208 161 143 198 190 152 189 176 158 218 182 183 138 211 168 164 152 163 163 222 215 145 182 160 185 126 149 252 83 119 134 123 189 199 199 105 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- Alkane M000563 101 n- C28H58 InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 630-02-4 ChEBI:32943 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- A280001 101 C28H58 630-02-4 True False False 1 3790 2799.9100000000 100 3790 55 55 2799.6400000000 2800.3200000000 0.6800000000 617 4134 0.8214285714 19 28 2800.0000000000 191.9552207943 55 100 1945.5090909090 False False 2342 1776 2293 2030 1730 2206 1817 1079 2175 2148 1865 1692 1001 2453 1524 2144 2239 1816 2376 1643 1708 2353 1901 1897 2063 2363 2008 2100 2266 1778 1531 2283 1977 1948 1990 2020 2395 2207 2173 1765 2054 2210 2234 1796 1709 2020 1511 1365 1736 1728 1615 2134 2254 1951 1611 3791 2817.6600000000 100 3791 9 7 2817.2200000000 2818.0900000000 0.8700000000 620 3294 2.0000000000 1 1 2817.6600000000 100.0000000000 7 100 72.1428571428 False False 78 67 73 68 76 56 87 3792 3199.8900000000 100 3792 56 55 3199.2500000000 3200.5200000000 1.2700000000 712 5159 4.0000000000 1 1 3199.8900000000 100.0000000000 55 100 511.4000000000 False False 490 233 895 574 344 760 289 165 771 870 390 236 166 569 256 612 673 308 777 369 292 654 758 337 807 566 543 622 925 207 343 714 597 325 267 540 478 526 1057 309 566 588 949 429 284 750 242 191 261 294 263 810 792 767 327 3793 3600.0000000000 100 3793 47 29 3598.1200000000 3601.5600000000 3.4400000000 805 7993 1.0000000000 1 1 3600.0000000000 100.0000000000 29 100 81.8620689655 False False 68 100 70 66 88 98 107 65 66 92 84 65 66 77 57 64 68 81 58 81 80 74 73 151 124 60 83 103 105 3794 956.2600000000 101 3794 56 54 955.8400000000 957.2200000000 1.3800000000 1 9453 1.0000000000 1 1 956.2600000000 100.0000000000 54 100 418.1111111111 False False 471 321 230 465 255 434 175 469 576 254 438 717 432 318 533 198 276 1143 102 198 443 569 284 491 797 475 483 446 286 211 588 456 319 263 490 173 360 601 302 580 712 449 411 251 454 306 200 168 209 348 668 576 993 211 3795 960.0200000000 101 3795 56 55 959.5700000000 960.4100000000 0.8400000000 3 10801 1.0000000000 1 1 960.0200000000 100.0000000000 55 100 614.5636363636 False False 1015 1724 3626 287 635 474 477 269 386 576 548 748 313 420 416 397 483 772 364 411 548 2239 248 641 382 333 361 384 400 678 494 317 353 763 1013 469 1255 453 238 737 398 284 402 453 694 515 422 292 436 485 1189 423 386 329 446 3796 965.0900000000 101 3796 62 47 964.4000000000 965.8100000000 1.4100000000 7 12209 1.0000000000 1 1 965.0900000000 100.0000000000 47 100 124.5319148936 False False 121 106 158 129 188 160 74 136 76 117 75 139 110 210 205 100 93 126 119 136 91 123 158 76 79 168 136 92 136 185 141 134 112 106 140 131 117 96 91 143 107 80 90 145 140 119 139 3797 969.4100000000 101 3797 39 36 968.8600000000 969.9500000000 1.0900000000 8 13465 1.0000000000 1 1 969.4100000000 100.0000000000 36 100 98.9722222222 False False 93 98 65 86 86 131 129 99 78 78 132 121 155 108 113 133 80 82 114 79 92 75 63 97 81 73 111 88 105 82 95 103 119 96 109 114 3798 971.7800000000 101 3798 53 53 971.4000000000 972.6700000000 1.2700000000 8 14773 1.0000000000 1 1 971.7800000000 100.0000000000 53 100 234.2075471698 False False 153 152 60 102 178 125 94 143 151 106 586 251 87 130 171 212 98 201 281 76 653 156 198 120 1758 223 211 207 173 254 236 117 247 724 168 166 107 230 211 223 227 196 199 193 212 129 100 127 114 485 246 176 270 3799 978.5200000000 101 3799 86 53 977.4000000000 980.3200000000 2.9200000000 9 5503 1.0000000000 1 1 978.5200000000 100.0000000000 53 100 132.6792452830 False False 94 196 150 64 136 145 77 188 92 336 90 103 227 77 278 65 88 64 159 95 338 84 70 126 94 132 81 89 63 87 82 127 129 109 134 92 123 104 82 99 109 130 139 107 356 80 134 120 376 166 97 110 139 3800 988.5000000000 101 3800 55 55 988.2100000000 989.4300000000 1.2200000000 11 5115 1.0000000000 8 10 988.4700000000 141.8262939587 55 100 372.0545454545 False False 468 594 218 642 300 306 213 162 378 332 256 490 209 423 563 531 298 416 359 198 671 514 341 378 279 580 599 591 313 215 196 482 549 469 301 345 495 289 275 374 485 424 305 286 455 258 248 174 193 203 576 355 392 333 164 3801 999.3100000000 101 3801 57 55 998.6700000000 1000.2900000000 1.6200000000 17 8659 1.0000000000 1 1 999.3100000000 100.0000000000 55 100 567.9272727272 False False 313 319 278 273 328 392 228 2115 347 1980 366 328 1698 274 1974 324 178 331 398 175 2408 309 253 293 405 370 325 331 314 330 279 314 349 422 375 366 254 251 364 432 332 338 430 351 306 2564 339 1589 146 178 1875 466 312 382 265 3802 1003.3500000000 101 3802 25 24 1002.7800000000 1004.0300000000 1.2500000000 19 10089 1.0000000000 1 1 1003.3500000000 100.0000000000 24 100 73.5000000000 False False 73 79 97 69 69 90 59 64 104 99 80 70 69 68 66 67 81 64 69 75 58 55 70 69 3803 1006.2900000000 101 3803 51 43 1005.7700000000 1006.8600000000 1.0900000000 20 11425 1.0000000000 1 1 1006.2900000000 100.0000000000 43 100 114.6976744186 False False 98 111 191 84 221 152 71 194 175 87 144 78 144 91 79 81 118 112 60 73 85 88 186 96 95 118 203 211 152 93 63 86 76 75 83 97 106 74 109 135 102 100 135 3804 1014.2600000000 101 3804 24 20 1013.5100000000 1014.9500000000 1.4400000000 24 12800 1.0000000000 1 1 1014.2600000000 100.0000000000 20 100 75.2000000000 False False 68 112 86 79 64 72 71 80 51 59 81 71 71 83 89 89 84 67 66 61 3805 1017.5200000000 101 3805 60 55 1017.0500000000 1019.2100000000 2.1600000000 24 5065 1.0000000000 2 2 1017.4900000000 100.0000000000 55 100 380.7272727272 False False 605 474 645 379 375 542 271 119 546 416 291 132 207 833 99 511 404 293 188 219 210 634 666 285 605 125 606 311 587 333 428 396 735 210 407 648 624 62 306 244 542 301 480 182 407 446 123 188 187 272 388 585 394 174 300 3806 1020.6600000000 101 3806 16 13 1020.4000000000 1021.0900000000 0.6900000000 26 3039 1.0000000000 1 1 1020.6600000000 100.0000000000 13 100 109.8461538461 False False 63 72 155 127 108 115 114 88 119 112 103 131 121 3807 1030.7400000000 101 3807 59 48 1030.1600000000 1031.5100000000 1.3500000000 29 6326 1.0000000000 1 1 1030.7400000000 100.0000000000 48 100 114.1041666666 False False 108 128 174 113 61 138 79 85 143 143 145 112 160 71 129 89 77 142 85 109 93 64 168 148 204 78 117 83 180 139 138 94 63 107 75 119 100 135 64 97 136 138 91 166 71 122 77 119 3808 1044.7800000000 101 3808 52 38 1044.1100000000 1045.8800000000 1.7700000000 33 7863 1.0000000000 1 1 1044.7800000000 100.0000000000 38 100 94.4210526315 False False 66 118 70 80 61 68 95 110 95 61 132 177 106 86 128 187 83 73 116 91 56 74 71 74 104 101 81 110 89 108 69 116 96 62 103 108 94 69 3809 1055.3700000000 101 3809 9 9 1054.8400000000 1056.1800000000 1.3400000000 38 9342 1.0000000000 1 1 1055.3700000000 100.0000000000 9 100 74.6666666666 False False 70 60 59 58 148 65 59 77 76 3810 1061.6800000000 101 3810 18 15 1061.0900000000 1062.6900000000 1.6000000000 39 10764 1.0000000000 1 1 1061.6800000000 100.0000000000 15 100 71.6666666666 False False 74 58 65 65 93 52 87 104 74 66 68 66 68 71 64 3811 1066.5400000000 101 3811 20 12 1065.3000000000 1067.2400000000 1.9400000000 41 12157 1.0000000000 1 1 1066.5400000000 100.0000000000 12 100 70.9166666666 False False 72 63 86 62 93 66 62 85 64 83 61 54 3812 1076.8400000000 101 3812 74 47 1075.3300000000 1078.4500000000 3.1200000000 46 13481 1.0000000000 1 1 1076.8400000000 100.0000000000 47 100 126.7872340425 False False 122 237 74 77 149 199 102 90 178 123 170 209 146 90 68 117 150 178 131 216 187 110 73 57 79 86 267 84 113 159 185 79 157 135 118 65 123 134 114 66 117 83 79 230 54 72 107 3813 1084.8300000000 101 3813 53 53 1084.2800000000 1086.1300000000 1.8500000000 48 3142 0.9545454545 12 22 1084.8000000000 548.3737504023 53 100 2799.2641509434 False False 2780 1783 5193 2195 2112 5049 3683 1514 2380 1802 3641 1751 1649 4566 3125 5212 1873 1819 3114 3462 2695 1926 2028 3125 2077 2068 2347 2374 1760 3825 2122 2269 2019 2300 4799 5279 5246 2098 2161 2197 2276 2215 1680 2039 4303 3047 3120 3557 2180 2421 2684 1560 3861 3814 1088.5100000000 101 3814 51 49 1087.6300000000 1089.5500000000 1.9200000000 48 4684 1.6000000000 2 5 1088.5100000000 502.8042538933 49 100 1028.3061224489 False False 1052 1520 1539 126 64 1813 1540 1909 271 1379 1448 480 739 244 1640 1829 81 581 1293 1438 1604 706 1302 1513 1156 1323 1472 357 1182 1113 1562 1458 328 121 1296 1447 1062 1228 1219 1716 1237 612 639 200 176 994 614 1540 224 3815 1095.1800000000 101 3815 9 9 1094.8000000000 1095.7500000000 0.9500000000 52 7174 1.0000000000 1 1 1095.1800000000 100.0000000000 9 100 84.1111111111 False False 61 75 107 110 95 63 77 106 63 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 3816 1104.2400000000 101 3816 53 51 1103.6700000000 1104.8900000000 1.2200000000 56 4478 0.9375000000 15 16 1104.2400000000 1243.3525967029 51 100 421.6274509803 False False 160 131 282 164 193 180 160 1848 281 940 726 244 1466 2038 156 124 185 93 1449 175 132 185 846 109 67 259 178 192 141 104 280 263 105 269 174 723 165 94 159 171 660 167 992 515 1515 123 97 774 93 732 224 3817 1112.1300000000 101 3817 14 14 1111.5700000000 1112.5700000000 1.0000000000 59 8801 0.6666666666 5 6 1112.4600000000 154.4097324641 14 100 253.4285714285 False False 112 63 839 513 216 207 203 210 218 78 117 129 572 71 3818 1113.2600000000 101 3818 10 7 1112.9000000000 1113.9000000000 1.0000000000 60 11378 1.0000000000 1 1 1113.2600000000 100.0000000000 7 100 404.2857142857 False False 727 352 92 423 412 733 91 3819 1118.1300000000 101 3819 13 10 1117.5000000000 1118.3700000000 0.8700000000 63 5256 1.0000000000 2 2 1117.9300000000 100.0000000000 10 100 116.2000000000 False False 104 92 259 85 78 128 61 203 79 73 3820 1131.2600000000 101 3820 52 52 1130.4100000000 1132.0600000000 1.6500000000 70 1890 12.0000000000 1 1 1131.2600000000 100.0000000000 52 100 3297.0961538461 False False 370 6212 743 1138 8053 4193 3547 374 2896 16954 2613 2480 5038 2515 3825 7946 1812 1207 7289 1469 148 830 412 1268 1940 1020 706 9443 1203 189 1782 1963 5527 8528 1299 3732 1091 404 1338 1556 1800 341 6467 3728 4347 5422 9765 1109 2583 2192 838 7804 3821 1147.6000000000 101 3821 64 55 1145.9000000000 1148.6700000000 2.7700000000 72 2799 1.0000000000 1 1 1147.6000000000 100.0000000000 55 100 548.6181818181 False False 541 423 807 471 236 729 225 791 391 1451 272 219 692 373 288 538 556 82 2012 340 370 465 554 85 630 471 383 462 620 152 458 464 332 267 223 706 507 835 694 369 527 560 736 395 100 1519 1042 1004 209 314 198 1189 470 954 473 3822 1162.3200000000 101 3822 59 55 1161.9800000000 1162.5900000000 0.6100000000 78 4726 4.0000000000 1 1 1162.3200000000 100.0000000000 55 100 229.4181818181 False False 168 212 161 190 226 150 194 327 144 211 261 386 287 157 287 196 144 203 461 138 277 135 175 202 174 430 165 233 159 242 117 202 180 273 235 187 191 284 256 281 151 229 200 467 208 248 474 294 131 114 200 172 192 408 229 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline 9605bd7c-d569-4828-ad7f-6ed100146953 Proline (1TMS) A117006 101 C8H17NO2Si True False False 1 3823 1178.6000000000 101 3823 40 40 1177.9800000000 1179.3400000000 1.3600000000 86 3774 0.8275862068 18 29 1178.6000000000 212.4649520585 40 100 1548.2250000000 False False 2730 1658 1250 1296 514 974 2379 281 1254 689 727 454 1872 3345 3685 2401 4365 3291 368 1919 1483 2066 404 3112 445 1592 1036 2013 298 734 2070 816 2427 2285 704 654 2318 1127 359 534 3824 1183.2500000000 101 3824 14 8 1182.8400000000 1183.8500000000 1.0100000000 88 9271 1.0000000000 1 1 1183.2500000000 100.0000000000 8 100 83.2500000000 False False 95 74 97 81 78 76 95 70 3825 1189.0800000000 101 3825 78 50 1187.9800000000 1190.4500000000 2.4700000000 89 10736 1.0000000000 1 1 1189.0800000000 100.0000000000 50 100 89.0000000000 False False 69 76 84 86 147 70 102 95 74 120 100 73 73 71 141 64 131 93 80 77 84 86 57 92 103 82 86 92 101 64 98 81 87 68 134 104 110 76 68 95 67 79 63 93 126 122 79 62 69 96 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 3826 1196.8200000000 101 3826 43 43 1196.2600000000 1197.5200000000 1.2600000000 91 3758 0.6923076923 7 26 1196.7900000000 1233.9014450076 43 100 3028.8139534883 False False 1585 1279 2956 1318 1242 3789 6665 805 1697 1537 4815 14581 1764 1950 1097 1649 5792 1329 3780 1349 1345 1703 4823 1911 3168 60 1571 5819 9861 3503 1246 2855 1265 6789 1302 3554 883 1178 80 2449 4496 7336 2063 3827 1200.1100000000 101 3827 10 10 1199.6500000000 1200.3800000000 0.7300000000 93 13432 1.0000000000 1 1 1200.1100000000 100.0000000000 10 100 81.6000000000 False False 94 64 86 68 80 95 82 111 70 66 3828 1202.7500000000 101 3828 7 7 1202.4300000000 1203.2300000000 0.8000000000 94 12646 1.0000000000 2 2 1202.4800000000 100.0000000000 7 100 109.1428571428 False False 135 93 142 104 103 69 118 3829 1207.4300000000 101 3829 34 20 1206.4700000000 1208.2900000000 1.8200000000 95 5434 1.0000000000 1 1 1207.4300000000 100.0000000000 20 100 145.7500000000 False False 73 350 56 133 101 53 250 260 170 74 55 117 130 241 188 85 204 151 119 105 3830 1217.2800000000 101 3830 8 8 1216.9500000000 1217.5400000000 0.5900000000 100 7103 1.0000000000 1 1 1217.2800000000 100.0000000000 8 100 75.0000000000 False False 85 58 91 81 91 62 54 78 3831 1222.8000000000 101 3831 62 40 1221.5600000000 1223.7800000000 2.2200000000 103 8576 1.0000000000 1 1 1222.8000000000 100.0000000000 40 100 96.2000000000 False False 56 57 79 106 79 72 116 124 94 76 71 87 252 74 59 167 129 73 78 63 60 57 95 70 88 196 81 73 63 77 163 65 176 78 93 73 68 113 164 83 3832 1228.9400000000 101 3832 29 22 1228.2500000000 1229.8600000000 1.6100000000 105 10010 1.0000000000 1 1 1228.9400000000 100.0000000000 22 100 90.2272727272 False False 100 70 66 99 70 82 142 103 62 128 67 90 99 60 69 72 90 62 144 95 79 136 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 3833 1236.1100000000 101 3833 54 54 1235.5700000000 1236.6400000000 1.0700000000 108 1612 1.0000000000 4 26 1236.1000000000 6822.4309305633 54 100 35067.2037037037 False False 39505 34943 39319 32243 35130 29873 29459 38033 40614 32022 33715 27807 38147 31607 38811 34545 33000 44346 29073 34115 39417 38829 33946 39085 37557 39611 38476 38089 31257 30572 38470 40584 34320 32563 36258 37648 33402 36819 33539 38735 38218 38474 31464 32439 37972 30266 30266 28920 29807 33149 37429 36992 35148 27601 3834 1241.5800000000 101 3834 62 50 1240.5700000000 1242.1900000000 1.6200000000 110 7727 1.0000000000 1 1 1241.5800000000 100.0000000000 50 100 257.9600000000 False False 264 509 206 193 428 382 244 190 288 171 294 234 565 174 215 416 150 262 202 177 285 241 228 238 263 251 266 190 259 165 296 395 373 237 218 249 250 271 210 168 65 171 130 388 433 153 227 271 210 233 3835 1248.3800000000 101 3835 47 29 1247.3200000000 1248.9600000000 1.6400000000 113 6217 1.0000000000 1 1 1248.3800000000 100.0000000000 29 100 99.3448275862 False False 117 91 99 118 56 107 117 69 90 120 65 145 103 132 88 102 81 88 120 118 84 116 101 144 120 62 78 70 80 3836 1253.0400000000 101 3836 48 48 1252.6000000000 1253.5300000000 0.9300000000 114 4352 0.9122807017 21 57 1253.0500000000 2515.5347548343 48 100 5900.3750000000 False False 5426 3674 8121 6050 5133 5577 8647 4463 2510 7352 7297 5061 5472 3977 6265 76 6588 9675 7432 8802 2877 8785 5631 6719 7779 7100 6659 9789 6019 4091 7839 5172 1963 7701 6237 8848 6775 7150 2406 9587 2057 4497 4718 4192 7551 6445 3112 3921 3837 1259.5100000000 101 3837 55 55 1259.1600000000 1259.8300000000 0.6700000000 118 3857 5.0000000000 1 2 1259.5000000000 114.7094163035 55 100 11204.1272727273 False False 10204 11166 11360 11881 10749 10883 10925 9636 10541 10318 12057 12819 9619 9627 10495 10623 10938 11781 14173 10543 10977 10393 10170 10654 13885 13305 9726 12211 10840 10717 10379 11635 10931 12367 10856 11180 11871 13796 12627 11572 10718 12139 11442 12028 11553 9121 11856 9145 10628 10994 10371 10623 11060 13456 10663 3838 1273.2600000000 101 3838 54 54 1272.9500000000 1273.6500000000 0.7000000000 121 5365 0.6363636363 1 11 1273.2200000000 1444.9728921263 54 100 4611.3333333333 False False 4695 5317 4995 4613 5163 4474 3818 5396 4817 4542 3912 3273 5049 2635 4820 4955 4336 5568 3685 2878 5086 5539 4138 5645 5137 4822 4635 5560 4161 4592 5103 5211 3780 4280 5329 4636 5157 5532 4642 5228 5100 5185 4544 3800 4717 4002 3945 3341 4221 2900 5480 5319 5100 4204 3839 1285.9300000000 101 3839 16 13 1285.4100000000 1286.2400000000 0.8300000000 127 4305 0.7142857142 3 7 1285.9700000000 191.2980332946 13 100 174.7692307692 False False 405 118 158 61 181 187 187 60 75 203 205 221 211 3840 1289.9600000000 101 3840 55 55 1289.1300000000 1290.6200000000 1.4900000000 128 3946 0.8571428571 11 28 1289.9600000000 600.0600167365 55 100 1290.9454545454 False False 1329 2455 1067 1750 1457 1256 1222 151 1547 389 1214 1087 133 1473 121 1827 961 1453 1603 1176 171 1687 1871 1609 1742 1297 1899 1564 1646 1717 1426 1561 1874 1771 1038 1387 1183 789 1391 1556 1670 1640 1331 1249 2014 423 1164 155 987 902 1042 1532 1520 1242 1281 3841 1296.2400000000 101 3841 47 45 1295.3600000000 1296.7400000000 1.3800000000 130 1988 0.1034482758 6 58 1296.3200000000 11884.4906368970 45 100 3004.6888888888 False False 1904 15966 651 777 3020 8304 1716 727 1895 741 17103 334 84 18056 2258 3001 1306 5729 61 1715 298 1320 894 6027 368 1951 309 1341 2430 5059 531 324 417 1405 693 2151 1445 71 9778 8701 1860 775 376 56 1283 b72ba06c-60e9-4a83-a24a-a2d7f465bb65 Glycine Acid (Amino) M000031 101 no C2H5NO2 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) 56-40-6 ChEBI:15428 C00037 glycine 4ca0f2ad-18d5-4044-8350-504ffe609b2c Glycine (3TMS) A133001 101 C11H29NO2Si3 5630-82-0 True False False 1 3842 1302.0000000000 101 3842 52 52 1301.4900000000 1302.6000000000 1.1100000000 132 4404 0.7333333333 8 15 1302.0300000000 460.7913603311 52 100 1597.4230769230 False False 1111 2470 2406 1103 1430 1191 2735 1715 1083 459 65 1449 69 1004 1809 1085 999 3420 378 1568 1269 2086 2836 749 1498 903 1889 1535 2436 854 1654 900 1442 1554 1390 1018 1204 1041 1712 1080 2691 1122 1622 76 613 1844 2402 10104 1316 1186 753 2738 3843 1309.2000000000 101 3843 49 48 1308.9200000000 1309.8200000000 0.9000000000 136 1809 4.0000000000 1 1 1309.2000000000 100.0000000000 48 100 508.9583333333 False False 453 695 417 450 430 522 425 424 523 1025 401 544 400 470 897 322 551 498 371 467 1174 464 641 568 327 286 602 406 423 302 338 289 828 493 528 332 433 307 950 431 669 376 343 436 448 497 814 440 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 3844 1319.2300000000 101 3844 50 50 1318.7800000000 1319.5700000000 0.7900000000 140 3075 0.9473684210 8 57 1319.2300000000 5084.9359996680 50 100 9359.1200000000 False False 2554 5427 2871 10701 7847 8215 13241 8571 80 9539 9709 9359 9534 12464 8154 12032 12665 3447 10448 10729 11870 13981 10171 9781 13945 10183 8589 9216 15035 9858 5921 10127 2610 14437 5607 12880 11449 11981 8654 13703 10252 64 11316 12231 9325 4478 7453 11910 13018 10324 3845 1323.6800000000 101 3845 11 9 1323.2600000000 1324.2400000000 0.9800000000 142 11424 0.5000000000 4 4 1323.5500000000 100.0000000000 9 100 73.1111111111 False False 68 117 68 61 78 63 77 60 66 3846 1335.6300000000 101 3846 66 55 1335.0900000000 1336.1500000000 1.0600000000 147 12672 1.0000000000 1 1 1335.6300000000 100.0000000000 55 100 162.3818181818 False False 104 164 113 141 155 112 165 233 119 244 107 154 193 126 245 134 174 162 113 165 333 96 154 176 127 181 146 120 129 139 161 178 144 149 130 161 144 107 250 160 136 144 137 136 205 222 109 271 156 145 469 125 138 133 97 3847 1345.3700000000 101 3847 52 48 1344.8900000000 1345.6400000000 0.7500000000 153 11303 1.0000000000 1 1 1345.3700000000 100.0000000000 48 100 244.6875000000 False False 102 107 162 310 317 298 212 215 337 174 300 305 254 319 175 178 72 84 213 171 337 161 487 279 303 341 359 134 230 199 395 243 399 198 274 274 310 177 215 322 318 177 238 145 205 285 137 298 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 3848 1350.0200000000 101 3848 48 48 1349.6200000000 1350.3600000000 0.7400000000 154 4216 0.8627450980 9 51 1350.0200000000 2148.6393799408 48 100 5436.0833333333 False False 2106 4405 8463 2662 2954 8466 12203 3582 3718 829 9454 4662 24423 2130 953 23285 2744 3894 4705 10063 948 3405 2292 5420 3364 7880 2127 3684 2031 3558 8757 4200 6073 3567 2173 3704 3046 7728 697 2961 952 16259 16043 3227 3745 3206 742 3442 3849 1354.7100000000 101 3849 66 45 1354.0200000000 1355.5400000000 1.5200000000 155 8442 1.0000000000 1 1 1354.7100000000 100.0000000000 45 100 97.3111111111 False False 150 135 173 90 57 86 105 113 68 55 76 61 87 55 119 53 183 110 121 81 92 100 108 77 67 95 72 57 138 105 104 57 98 83 79 96 73 101 104 164 128 107 91 110 95 3850 1364.4000000000 101 3850 47 35 1363.7300000000 1365.3400000000 1.6100000000 159 6958 1.0000000000 1 2 1363.9600000000 131.6905814113 35 100 90.2285714285 False False 64 139 120 81 88 79 101 73 122 55 120 63 178 106 132 74 82 93 69 94 82 100 64 64 82 78 81 77 85 68 60 95 109 85 95 3851 1368.3000000000 101 3851 51 48 1367.8100000000 1368.7500000000 0.9400000000 161 5258 1.0000000000 2 2 1368.2900000000 100.0000000000 48 100 291.7500000000 False False 422 898 592 246 287 256 338 227 190 107 406 207 508 210 90 529 329 237 293 314 103 200 226 449 269 277 208 206 173 296 296 436 319 204 169 192 192 285 116 215 165 498 490 624 206 225 74 205 3852 1374.8900000000 101 3852 49 48 1373.4500000000 1375.3000000000 1.8500000000 163 14629 1.0000000000 1 1 1374.8900000000 100.0000000000 48 100 3681.4583333333 False False 1537 2940 7419 1761 2075 4971 7896 2461 2833 1560 4572 2890 14861 1937 1912 15074 1847 2337 2801 5013 2253 1889 1923 3016 1556 4756 2679 2215 2125 2187 4598 3292 5791 1826 1687 1918 1737 2648 3182 2231 1593 11633 11304 1917 1860 1756 2009 2432 f172da52-dc56-437b-a5e1-871d6803822c NA A141006 101 True False False 1 3853 1390.2600000000 101 3853 48 48 1390.0400000000 1390.4600000000 0.4200000000 171 4958 0.9655172413 8 29 1390.2400000000 504.5068434667 48 100 1817.0208333333 False False 1222 2451 1846 1279 1671 1406 1418 1289 2396 3063 1270 1480 1109 2134 3403 1572 1790 1736 1209 3067 3174 2873 2226 1231 1443 1667 2300 1297 1841 1315 1237 971 2296 2204 1811 1253 1738 1264 2911 2111 1899 1340 1313 1273 1647 1759 2486 1526 3854 1395.0500000000 101 3854 71 47 1394.4800000000 1395.9300000000 1.4500000000 174 11990 1.0000000000 1 1 1395.0500000000 100.0000000000 47 100 108.2553191489 False False 119 245 127 116 73 92 106 76 100 82 94 111 128 115 173 120 115 104 170 105 137 98 86 95 79 108 127 70 126 80 124 88 84 101 87 89 79 108 109 103 111 117 106 113 115 78 99 3855 1400.8200000000 101 3855 56 48 1400.3800000000 1401.2400000000 0.8600000000 178 10631 1.0000000000 1 2 1400.8800000000 213.5430097930 48 100 156.6875000000 False False 320 567 295 101 117 93 135 102 109 133 122 68 150 120 105 176 649 148 137 155 161 144 122 136 125 106 126 164 99 157 118 287 125 116 113 108 97 95 105 135 87 142 153 313 105 109 83 88 6d51580a-d60a-41ea-97d9-9466692782c4 D140626 A140018 101 True False False 1 3856 1405.7800000000 101 3856 48 48 1405.5600000000 1406.1100000000 0.5500000000 180 4928 0.8928571428 1 28 1405.7800000000 4798.9829655021 48 100 10055.6666666667 False False 6422 13080 7804 8312 10174 10245 13002 13248 6522 7119 12708 11888 12539 7052 4997 15853 10674 16418 15415 11588 6858 18952 7925 10520 11116 13507 7954 16280 9894 11301 7487 7444 5229 5709 8551 11479 8867 11235 6108 15406 6089 9729 12479 4875 10664 7790 4269 9895 3857 1408.7700000000 101 3857 7 7 1408.5900000000 1409.0300000000 0.4400000000 181 7719 1.0000000000 1 1 1408.7700000000 100.0000000000 7 100 172.7142857142 False False 177 135 148 177 162 208 202 011c13a9-2e87-47ba-8bfc-b4b403574ae9 D141181 A141013 101 True False False 1 3858 1411.1400000000 101 3858 48 48 1410.8800000000 1411.3200000000 0.4400000000 182 2886 0.9259259259 8 27 1411.1000000000 987.9372223585 48 100 2710.6458333333 False False 1477 2695 3360 1861 2105 2859 2565 2000 3127 3689 2787 2845 2172 2960 3581 3043 2384 2732 1860 5397 4003 4341 3608 2051 1850 3014 3777 2187 2306 1805 2572 2105 3324 3234 2211 2128 2659 2200 2882 2855 2402 2407 2451 1230 2632 3136 2596 2646 3859 1418.4400000000 101 3859 52 50 1418.0100000000 1418.8100000000 0.8000000000 187 1825 1.5000000000 1 2 1418.3800000000 103.1796564456 50 100 339.6400000000 False False 389 415 430 208 307 314 507 461 303 362 192 398 355 539 264 447 125 458 568 420 368 383 447 286 128 354 299 363 201 408 135 453 256 503 302 228 115 291 197 406 242 465 92 506 419 476 467 251 192 287 3860 1421.0700000000 101 3860 27 27 1420.1200000000 1421.6600000000 1.5400000000 188 3447 0.3000000000 4 10 1421.0700000000 384.2767426899 27 100 540.5185185185 False False 531 329 287 396 1420 68 597 1247 1763 100 710 76 83 191 538 387 226 259 261 440 1332 292 866 62 410 1523 200 3861 1428.5900000000 101 3861 55 55 1428.2000000000 1428.9400000000 0.7400000000 192 4471 0.6666666666 1 3 1428.5900000000 193.6491304468 55 100 667.1636363636 False False 687 515 700 682 678 785 781 537 905 440 772 615 618 551 374 769 638 641 662 673 842 743 728 661 740 821 652 637 686 521 647 792 774 585 648 568 675 877 666 592 564 647 711 1020 720 717 626 334 609 596 669 602 634 673 694 3862 1442.2200000000 101 3862 63 55 1441.7900000000 1442.9800000000 1.1900000000 196 5667 1.0000000000 1 2 1442.2100000000 100.7620292585 55 100 149.2181818181 False False 134 168 138 120 152 134 160 154 166 132 149 93 149 149 177 169 210 108 85 222 194 181 149 158 173 111 169 138 171 142 161 153 154 130 196 161 169 177 124 106 116 166 155 105 158 155 124 144 159 159 177 142 149 76 136 3863 1451.9400000000 101 3863 70 55 1451.4200000000 1452.7400000000 1.3200000000 201 10007 1.0000000000 1 1 1451.9400000000 100.0000000000 55 100 188.9636363636 False False 208 168 149 173 203 192 209 185 194 155 230 168 210 199 208 200 222 186 113 207 214 174 175 240 304 142 177 164 186 189 184 177 199 204 231 181 260 171 131 151 174 163 164 160 212 154 199 198 209 226 269 175 160 119 178 3864 1455.4900000000 101 3864 55 55 1455.2800000000 1455.7700000000 0.4900000000 202 4793 5.7500000000 1 4 1455.4700000000 227.2856577544 55 100 770.3272727272 False False 832 856 1002 754 782 933 992 705 883 565 899 285 727 889 974 802 993 569 181 990 1093 866 835 923 997 336 888 681 892 758 855 730 845 496 943 857 952 914 658 494 857 677 924 169 750 756 311 904 959 963 950 822 832 174 694 3865 1462.7900000000 101 3865 48 48 1462.3700000000 1463.1900000000 0.8200000000 206 6980 1.0000000000 1 1 1462.7900000000 100.0000000000 48 100 3346.4791666666 False False 2222 3375 3462 3418 3586 4183 3839 4824 3156 4341 4660 2722 4190 2134 3502 6462 2419 3679 4103 4032 3527 4844 2704 2972 2344 4526 2740 2705 2718 2420 3753 1604 2724 1945 2428 3795 3490 2883 3159 4064 1894 3013 4222 2258 5399 2939 3164 2088 3866 1470.5700000000 101 3866 13 10 1469.6100000000 1471.2100000000 1.6000000000 210 5292 1.0000000000 1 1 1470.5700000000 100.0000000000 10 100 69.2000000000 False False 85 65 62 62 56 69 102 59 73 59 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 3867 1475.7400000000 101 3867 52 52 1475.2000000000 1476.4300000000 1.2300000000 211 619 0.8965517241 3 87 1475.7400000000 8097.8751458910 52 100 47037.0000000000 False False 15756 32750 25246 37536 42282 41954 23633 22973 46573 155091 33137 214 26906 29980 62175 174258 39745 688 20270 30959 22413 32267 173643 29239 73583 45704 27361 27843 61275 26961 37126 12948 39189 9855 145325 63187 46357 27408 38304 19571 148908 31068 234 98965 57 31088 40296 20663 31908 52023 133897 35132 3868 1481.1700000000 101 3868 39 31 1480.4600000000 1481.4800000000 1.0200000000 213 13323 1.0000000000 1 1 1481.1700000000 100.0000000000 31 100 118.5161290322 False False 134 278 155 77 83 87 143 117 138 72 161 161 185 148 105 85 118 97 106 86 135 76 139 133 86 69 107 131 106 98 58 3869 1485.5500000000 101 3869 14 13 1484.9900000000 1485.7500000000 0.7600000000 215 5743 0.4000000000 3 5 1485.6300000000 165.9745950456 13 100 121.6153846153 False False 75 118 193 67 215 56 105 188 85 63 150 70 196 bdf1567c-b08b-425a-b87f-15ff46328423 Erythritol Polyol (Tetraol) M000054 101 meso- C4H10O4 InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ 149-32-6 ChEBI:17113 C00503 erythritol 7665f44d-3ff4-4f17-96b8-46a29b908e05 Erythritol (4TMS) A150002 101 C16H42O4Si4 18547-29-0 True False False 1 3870 1488.7600000000 101 3870 48 48 1488.4900000000 1489.0800000000 0.5900000000 217 4618 0.8571428571 9 14 1488.7400000000 244.3021475035 48 100 478.3333333333 False False 819 1619 903 391 369 384 444 358 393 454 323 397 435 374 413 442 1232 448 385 377 440 346 465 503 389 348 430 567 413 455 343 726 367 289 414 379 403 297 498 487 414 388 374 779 340 366 327 453 3871 1493.7000000000 101 3871 51 39 1493.2100000000 1494.2400000000 1.0300000000 218 9232 1.0000000000 1 1 1493.7000000000 100.0000000000 39 100 100.0256410256 False False 102 52 66 188 142 65 84 181 211 83 79 65 94 91 237 74 69 77 66 61 70 61 59 69 58 94 78 73 68 105 82 54 216 63 169 78 96 223 98 3872 1500.6100000000 101 3872 55 50 1499.6800000000 1501.5800000000 1.9000000000 221 7777 1.0000000000 1 1 1500.6100000000 100.0000000000 50 100 614.3400000000 False False 219 294 2573 350 301 758 1236 85 297 93 431 180 90 978 132 328 1709 237 3537 102 260 137 117 502 225 551 606 435 813 342 245 172 250 814 351 1545 173 606 326 357 154 310 318 74 3514 2155 235 224 609 367 a4b5fb11-a4b6-4d75-9860-2acf670700b9 Aspartic acid Acid (Amino) M000033 101 L- C4H7NO4 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 56-84-8 ChEBI:17053 C00049 aspartate 04c8aa50-98ba-4f4d-910e-5ce8cce70527 Aspartic acid (3TMS) A152002 101 C13H31NO4Si3 55268-53-6 True False False 1 3873 1508.0400000000 101 3873 49 46 1507.5500000000 1508.6500000000 1.1000000000 226 3608 0.6000000000 9 25 1508.0400000000 507.9606452772 46 100 929.9130434782 False False 57 1301 1080 483 1459 1570 646 814 109 1152 565 2145 595 100 2914 140 506 561 378 131 1289 587 810 764 1013 196 273 182 1393 222 5773 831 292 1095 1058 570 109 526 1100 2861 2021 133 499 1624 108 741 3874 1514.0100000000 101 3874 53 33 1513.0300000000 1515.4100000000 2.3800000000 229 2636 0.2000000000 3 10 1513.6700000000 410.9818793136 33 100 143.2727272727 False False 62 61 81 68 109 68 276 77 106 442 77 101 85 369 98 60 70 105 183 384 78 127 77 141 298 61 173 85 101 66 91 429 119 3875 1521.9100000000 101 3875 53 44 1521.0100000000 1522.4100000000 1.4000000000 232 14007 1.0000000000 1 1 1521.9100000000 100.0000000000 44 100 192.6818181818 False False 174 134 308 115 228 157 248 83 131 197 71 102 112 213 366 249 75 117 266 133 248 172 191 185 149 252 169 283 214 283 188 194 221 196 251 146 204 290 139 85 230 228 334 147 3876 1523.9600000000 101 3876 8 8 1523.7000000000 1524.2400000000 0.5400000000 232 10594 1.0000000000 1 2 1523.6400000000 100.0000000000 8 100 530.6250000000 False False 106 319 930 939 491 593 688 179 3877 1526.2500000000 101 3877 7 7 1525.9500000000 1526.4500000000 0.5000000000 234 1351 3.0000000000 1 1 1526.2500000000 100.0000000000 7 100 288.2857142857 False False 88 60 66 575 1018 123 88 3878 1527.5300000000 101 3878 46 46 1526.9200000000 1528.0000000000 1.0800000000 234 4176 4.2500000000 1 4 1527.5600000000 1169.8025318768 46 100 2244.8478260869 False False 1289 1844 874 3163 2642 1933 1148 1982 2551 3786 1692 2139 3433 4622 658 984 2020 993 3702 2517 3511 1802 2287 1344 3213 1070 3495 1031 2524 864 1410 3276 3634 2013 2955 1406 3792 2849 2168 1212 1122 1236 2030 2709 4624 1714 3879 1535.6200000000 101 3879 12 8 1534.7600000000 1536.1100000000 1.3500000000 240 8552 1.0000000000 1 1 1535.6200000000 100.0000000000 8 100 86.6250000000 False False 91 96 103 67 127 62 69 78 3880 1537.3400000000 101 3880 60 47 1536.7800000000 1538.1800000000 1.4000000000 240 7083 1.0000000000 1 1 1537.3400000000 100.0000000000 47 100 150.8723404255 False False 329 731 137 72 114 111 130 157 107 63 175 145 198 100 104 161 267 107 135 128 119 92 134 118 138 132 133 105 104 105 312 92 125 76 170 123 91 104 118 89 164 165 422 121 65 92 111 eb7383e2-8025-4347-a7fa-758a2bed3e16 Threonic acid Acid (Hydroxy) M000078 101 L- C4H8O5 InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1 7306-96-9 ChEBI:15908 C01620 threonate 37ec4174-f358-4860-9d99-98104be33a70 Threonic acid (4TMS) A156001 101 C16H40O5Si4 38191-88-7 True False False 1 3881 1543.1800000000 101 3881 48 48 1542.9300000000 1543.4900000000 0.5600000000 244 4987 0.9743589743 18 39 1543.1900000000 301.0165001557 48 100 925.4166666666 False False 890 1448 1057 756 930 858 797 1023 888 1169 816 962 618 973 1211 930 1489 891 777 828 1422 888 906 1041 665 747 1137 866 705 716 506 726 1185 805 715 679 721 650 2130 1064 924 735 798 994 801 729 1039 815 19b5ec6a-0881-47a0-8f72-d76dd8efd861 D155405 A155014 101 True False False 1 3882 1552.7000000000 101 3882 48 48 1552.4100000000 1552.9800000000 0.5700000000 248 3964 0.6363636363 10 22 1552.6700000000 393.6164931293 48 100 933.3333333333 False False 1169 2097 1100 869 1050 763 1170 1037 746 662 1063 904 1010 788 389 1175 1899 878 1138 1197 781 1170 784 1093 822 1095 701 1171 819 1077 809 1078 466 486 775 991 758 885 618 1085 443 1084 1062 865 912 705 497 664 3883 1564.3100000000 101 3883 32 26 1563.5200000000 1565.0000000000 1.4800000000 253 8336 0.5000000000 1 4 1564.1500000000 128.7245214477 26 100 86.8076923076 False False 73 149 84 66 83 99 72 65 76 98 137 89 57 116 139 76 78 60 122 81 98 67 71 57 79 65 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 3884 1570.5200000000 101 3884 48 48 1570.2900000000 1570.8000000000 0.5100000000 256 57 0.8070175438 10 57 1570.4800000000 2597.0424912171 48 100 6340.4166666666 False False 2820 6361 4498 4798 4316 5610 6610 7757 4584 5509 5304 5843 8368 5511 6303 12389 4319 13636 10819 7360 6441 10776 5243 5276 7423 8026 5505 13149 6483 5475 5097 4319 5668 4985 5499 6983 5609 6036 6056 7915 4280 5653 6264 2781 4948 5630 5098 5007 3885 1583.5000000000 101 3885 35 34 1583.0100000000 1583.9600000000 0.9500000000 262 2556 0.6764705882 15 34 1583.4800000000 654.9945577018 34 100 1247.4705882352 False False 1340 2945 107 1266 2032 1904 90 375 316 716 1695 2626 3167 2055 1681 210 2009 2239 192 342 1633 512 2153 85 198 367 591 1264 677 2615 1389 2382 1001 240 3886 1594.1900000000 101 3886 25 21 1593.7100000000 1594.8300000000 1.1200000000 269 9349 1.0000000000 1 1 1594.1900000000 100.0000000000 21 100 80.0476190476 False False 68 82 75 119 99 69 61 67 111 79 80 94 61 85 69 52 65 91 117 64 73 3887 1599.4700000000 101 3887 51 48 1599.0300000000 1600.0400000000 1.0100000000 272 7890 1.0000000000 1 1 1599.4700000000 100.0000000000 48 100 299.1875000000 False False 198 347 185 352 314 279 177 271 426 318 296 210 190 280 427 263 196 277 228 80 377 303 436 409 292 276 303 254 501 242 283 269 170 322 543 287 410 220 567 376 264 421 199 173 174 226 473 277 3888 1603.5800000000 101 3888 18 15 1603.0000000000 1604.1300000000 1.1300000000 273 6374 1.0000000000 1 3 1603.5300000000 103.4537374624 15 100 122.3333333333 False False 67 215 184 56 176 104 66 183 66 66 68 74 206 138 166 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 3889 1612.2600000000 101 3889 48 48 1611.8800000000 1612.7500000000 0.8700000000 276 342 0.8461538461 21 52 1612.2600000000 647.6183839932 48 100 1712.3541666666 False False 376 1025 2072 1421 866 2258 2533 1628 1315 1294 2213 1720 3830 1239 1179 4090 1220 905 886 2157 2581 1094 1935 1843 1114 1719 2200 1108 814 552 2145 560 5610 2023 1037 1672 1394 1490 798 1074 1981 3294 3000 447 1482 2680 1061 1258 3890 1616.6500000000 101 3890 49 46 1616.3000000000 1616.9300000000 0.6300000000 277 14000 1.0000000000 1 1 1616.6500000000 100.0000000000 46 100 191.5434782608 False False 304 369 131 181 194 132 230 230 142 114 256 61 231 218 107 235 312 267 216 234 94 250 176 184 147 206 135 304 127 221 197 374 73 115 224 164 175 122 233 212 183 230 173 121 55 152 3891 1620.4500000000 101 3891 34 28 1620.0900000000 1621.0800000000 0.9900000000 278 1849 1.5000000000 1 2 1620.4200000000 240.8091085372 28 100 151.3928571428 False False 78 169 132 237 220 65 214 88 151 269 68 111 70 179 348 107 172 123 147 214 125 139 115 223 117 126 161 71 3892 1629.3600000000 101 3892 14 11 1629.0200000000 1629.8600000000 0.8400000000 283 6088 0.3333333333 6 6 1629.5000000000 100.0000000000 11 100 106.5454545454 False False 137 68 107 140 132 91 57 75 160 108 97 3893 1633.3400000000 101 3893 50 46 1632.4900000000 1633.7400000000 1.2500000000 284 4689 0.4285714285 5 7 1633.2800000000 162.2263923601 46 100 361.6086956521 False False 376 561 473 365 319 429 377 511 229 114 449 382 435 330 81 484 495 675 306 314 151 569 362 511 209 420 419 550 112 372 423 348 90 365 322 410 373 408 411 275 368 313 411 425 78 234 3894 1639.6200000000 101 3894 47 45 1639.2200000000 1640.0700000000 0.8500000000 287 7252 0.5000000000 1 4 1639.6600000000 220.0812956181 45 100 141.9777777777 False False 97 158 96 134 93 121 105 131 128 265 106 131 123 158 242 96 149 77 86 261 85 192 117 124 164 141 135 104 136 114 288 112 145 103 137 70 284 107 211 108 116 64 165 230 180 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 3895 1644.8500000000 101 3895 49 49 1644.5200000000 1645.0400000000 0.5200000000 289 827 0.7111111111 13 45 1644.8600000000 425.7903324772 49 100 1419.0000000000 False False 1898 2333 1465 978 1818 1553 2403 1394 921 554 1569 81 1601 1856 767 391 1959 2181 2346 2033 2841 674 1487 789 1724 1239 2350 825 1619 904 1941 1829 1689 546 464 883 1820 1032 2035 471 1924 179 1809 1874 1646 2535 1056 383 862 3896 1653.1100000000 101 3896 51 48 1652.7100000000 1653.6200000000 0.9100000000 292 3251 1.3333333333 1 3 1652.9800000000 357.7406739635 48 100 191.7083333333 False False 144 325 210 193 188 191 223 247 152 171 226 199 186 157 187 285 168 255 185 139 148 250 205 215 212 199 206 259 179 179 193 141 124 175 210 181 152 194 143 229 111 206 230 139 216 172 128 175 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 3897 1665.0400000000 101 3897 48 48 1664.6500000000 1665.4100000000 0.7600000000 296 2415 0.8000000000 25 60 1665.0100000000 678.4978874443 48 100 1773.2083333333 False False 412 856 3564 2032 1432 2262 1482 1338 1400 1622 2073 1473 2590 1687 2127 2486 978 1118 918 1698 2696 1208 3186 3192 1467 1228 2623 661 942 514 3187 449 3810 2544 1656 1834 2065 1405 1497 1352 1881 2590 1926 202 1547 2930 2002 972 3898 1670.8300000000 101 3898 51 36 1669.6100000000 1671.6800000000 2.0700000000 298 13364 1.0000000000 1 1 1670.8300000000 100.0000000000 36 100 84.7222222222 False False 67 140 90 84 65 112 85 70 112 68 71 108 127 80 91 80 67 60 63 88 80 83 83 75 103 99 66 74 110 98 84 72 63 96 63 73 bd653469-55dc-4409-8ae5-a49fd4373018 NA170001 (classified unknown) A170001 101 True False False 1 3899 1681.3400000000 101 3899 49 48 1680.8800000000 1681.6700000000 0.7900000000 304 1755 0.8800000000 16 25 1681.3400000000 190.5516308752 48 100 427.9166666666 False False 359 858 384 371 339 387 475 411 254 581 315 371 410 412 591 537 367 447 492 257 568 443 364 444 454 438 395 414 454 416 404 324 556 337 381 336 367 376 597 501 484 464 437 343 360 390 455 420 3900 1690.6000000000 101 3900 53 48 1689.2000000000 1690.9900000000 1.7900000000 309 10671 1.0000000000 1 1 1690.6000000000 100.0000000000 48 100 384.8333333333 False False 223 272 261 754 370 424 500 421 99 156 528 640 663 483 183 511 160 541 373 119 235 262 465 677 210 315 588 409 363 242 949 209 348 494 519 291 517 368 245 450 177 636 346 105 320 435 342 274 8c6b7be8-b232-4698-bae7-bb468fbf8af7 Glucose, 1,6-anhydro, beta-D- Sugar (Hexose, aldose, anhydride) M000248 101 D- C6H10O5 InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3+,4-,5+,6-/m0/s1 498-07-7 1,6-anhydroglucose 854cdbea-d411-4b0d-9491-e4023fb91683 Glucose, 1,6-anhydro-, beta- (3TMS) A172001 101 C15H34O5Si3 7449-14-1 True False False 1 3901 1698.6700000000 101 3901 56 55 1698.3200000000 1698.9400000000 0.6200000000 315 3196 0.6666666666 2 9 1698.6600000000 1038.3754589922 55 100 600.1454545454 False False 1085 1718 1051 432 458 642 477 370 701 350 444 404 307 599 262 589 550 383 667 405 269 1457 608 391 769 630 552 479 711 509 496 625 609 385 720 694 987 678 741 434 592 601 836 408 347 499 437 542 403 367 669 819 668 746 436 3902 1702.3000000000 101 3902 34 34 1701.8900000000 1702.6000000000 0.7100000000 316 7826 1.0000000000 1 1 1702.3000000000 100.0000000000 34 100 277.0588235294 False False 68 485 605 291 67 204 72 120 71 97 240 227 452 460 694 389 109 635 140 86 79 74 738 82 84 185 81 88 583 343 362 978 98 133 3903 1705.0100000000 101 3903 12 11 1704.7100000000 1705.3800000000 0.6700000000 318 6484 1.0000000000 1 1 1705.0100000000 100.0000000000 11 100 258.9090909090 False False 487 59 105 444 218 94 156 621 388 192 84 3904 1707.7300000000 101 3904 53 53 1707.5900000000 1708.0600000000 0.4700000000 319 2719 1.0000000000 1 1 1707.7300000000 100.0000000000 53 100 5209.7924528301 False False 5316 7103 5800 4321 4509 3873 4488 3766 4694 4389 5600 6862 2900 4680 4199 5148 6753 5613 4917 5087 6955 4880 4993 3591 7464 6767 6931 4859 4419 6088 4505 4539 6262 5756 2555 5954 6804 3649 4159 5825 5101 4207 6270 6867 4361 5065 5392 6679 5924 4143 5187 5365 4585 8829a273-5a01-4823-81c7-7063faa276c1 D171803 A171025 101 True False False 1 3905 1716.0000000000 101 3905 49 48 1715.6500000000 1716.2900000000 0.6400000000 322 3594 0.9090909090 5 11 1716.0000000000 284.3523716695 48 100 591.4791666666 False False 539 377 508 1031 547 656 666 771 192 199 752 1048 999 607 375 689 486 770 687 69 265 463 775 933 493 419 862 746 680 422 1325 506 382 616 747 493 783 492 338 611 237 750 653 182 608 819 402 421 c58e0717-cc79-44c4-84ae-5874893a1364 NA A174005 101 True False False 1 3906 1720.4600000000 101 3906 48 48 1720.1000000000 1720.8400000000 0.7400000000 324 3107 0.6666666666 15 30 1720.4500000000 289.0814228238 48 100 495.3333333333 False False 598 336 717 339 575 500 573 840 445 122 677 602 376 349 254 321 589 570 530 1316 198 364 372 1081 734 436 512 951 311 642 640 512 215 561 371 538 453 618 218 461 271 308 427 127 659 457 273 437 3907 1725.3400000000 101 3907 48 41 1724.9200000000 1725.8700000000 0.9500000000 327 1322 2.0000000000 1 1 1725.3400000000 100.0000000000 41 100 215.6097560975 False False 212 827 262 167 131 123 152 121 197 142 98 290 115 200 485 344 493 198 267 542 98 118 273 116 205 146 115 90 179 172 198 136 91 132 183 323 256 110 325 100 108 3908 1732.9100000000 101 3908 20 16 1732.6600000000 1733.7100000000 1.0500000000 329 9971 1.0000000000 1 1 1732.9100000000 100.0000000000 16 100 89.4375000000 False False 80 85 55 84 83 81 101 88 68 63 76 80 64 263 79 81 3909 1736.8100000000 101 3909 51 48 1736.3700000000 1737.4900000000 1.1200000000 331 7118 0.5000000000 3 4 1736.8000000000 170.0642157300 48 100 565.3125000000 False False 518 859 660 783 517 620 604 724 220 310 622 837 826 561 413 706 633 725 645 174 382 524 665 807 526 502 676 674 570 492 878 501 437 552 589 512 665 462 418 574 295 667 584 359 488 633 356 390 3910 1745.4600000000 101 3910 54 53 1744.9200000000 1745.6500000000 0.7300000000 333 2235 0.6666666666 2 3 1745.5100000000 3669.3071232936 53 100 1882.2641509434 False False 1914 1221 2287 2804 1859 1938 2233 79 2907 113 1786 1053 104 2353 2940 2732 1981 1437 2035 121 1765 2356 2088 3164 1344 1700 2356 3288 2173 1613 2382 2980 1889 1784 3201 1962 1439 2794 2016 1901 2031 2031 1470 2245 170 1272 1959 2120 670 2184 2384 1496 1636 3911 1752.7400000000 101 3911 61 53 1752.2500000000 1753.6000000000 1.3500000000 335 4711 2.0000000000 1 1 1752.7400000000 100.0000000000 53 100 255.3962264150 False False 454 892 341 201 206 206 196 184 197 234 340 192 230 202 186 183 165 132 241 452 577 168 188 1330 195 213 184 173 141 172 189 166 152 340 161 430 173 225 178 154 131 174 176 217 386 126 222 197 357 157 130 175 145 3912 1756.7600000000 101 3912 50 48 1756.2600000000 1757.0600000000 0.8000000000 337 5603 1.0000000000 1 4 1756.7900000000 347.1859232544 48 100 773.9375000000 False False 922 806 787 1165 704 817 1082 1105 147 222 1051 1278 1188 681 339 931 1035 1126 922 113 316 733 781 1122 724 733 946 1202 809 748 1370 877 411 620 813 695 861 724 364 919 187 942 866 470 778 803 365 549 3913 1765.1600000000 101 3913 16 12 1764.1100000000 1765.7100000000 1.6000000000 339 13568 1.0000000000 1 1 1765.1600000000 100.0000000000 12 100 190.1666666666 False False 141 227 80 391 145 275 208 249 192 57 80 237 3914 1767.9600000000 101 3914 45 44 1767.4500000000 1768.3900000000 0.9400000000 339 12079 1.0000000000 1 1 1767.9600000000 100.0000000000 44 100 691.8636363636 False False 534 527 682 1257 641 944 952 1026 89 114 930 1061 1470 819 1044 472 1126 921 96 644 327 781 667 547 904 991 941 627 1181 525 757 909 313 706 648 79 837 56 608 737 134 427 977 414 58fd387c-81a4-43a3-807d-e631aa2db468 NA180004 A180004 101 True False False 1 3915 1775.1100000000 101 3915 49 48 1774.7400000000 1775.6300000000 0.8900000000 340 10759 1.0000000000 2 2 1774.9400000000 100.0000000000 48 100 467.7083333333 False False 604 315 681 359 488 421 499 731 364 191 714 492 465 303 318 325 654 605 513 594 219 384 452 1018 577 425 538 959 303 646 576 442 250 552 380 493 397 510 300 469 263 321 378 98 641 454 370 399 3916 1783.8900000000 101 3916 50 30 1782.7100000000 1784.9600000000 2.2500000000 342 9319 1.0000000000 1 1 1783.8900000000 100.0000000000 30 100 84.1000000000 False False 83 79 70 118 85 65 130 58 112 91 84 60 74 123 98 75 53 81 63 91 94 88 78 78 70 60 72 147 62 81 3917 1789.4800000000 101 3917 49 49 1789.1600000000 1789.8200000000 0.6600000000 345 2717 2.0000000000 1 2 1789.5600000000 100.0000000000 49 100 612.6530612244 False False 225 312 206 654 495 745 648 691 582 823 488 77 712 661 734 967 712 249 652 609 441 1071 614 719 452 602 533 726 721 753 262 709 253 1030 756 733 547 696 532 1064 679 740 500 530 257 639 753 884 582 3918 1793.1800000000 101 3918 39 37 1792.8100000000 1793.7300000000 0.9200000000 346 6339 1.0000000000 1 1 1793.1800000000 100.0000000000 37 100 211.1621621621 False False 269 533 143 267 133 152 74 394 232 370 168 232 196 157 218 76 61 307 111 295 303 207 155 70 387 248 72 169 277 77 284 78 287 337 226 169 79 3919 1802.5500000000 101 3919 46 46 1802.1500000000 1803.1500000000 1.0000000000 347 2950 19.3333333333 1 3 1802.5500000000 227.5548173333 46 100 6496.0217391304 False False 4281 5352 7855 7801 4782 5019 8630 11545 6463 6666 4063 7736 11997 4696 10322 3816 3918 3520 13665 6007 9296 7857 3573 5103 8483 5325 6026 3934 5155 2408 10749 6048 4884 4272 5865 3287 11711 5025 7165 3903 5546 7020 5870 8563 8747 4868 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 3920 1811.6300000000 101 3920 48 48 1811.3300000000 1812.4900000000 1.1600000000 348 162 0.9237288135 18 118 1811.6000000000 3369.0905124441 48 100 26455.3333333333 False False 25197 25780 26151 23438 25162 23476 25307 25513 27451 33525 25366 23283 25415 25999 38589 25635 25731 25072 26296 26133 35278 26442 28851 25806 23856 24186 24895 25571 24428 25145 23408 25045 34019 25269 26331 25220 23853 26196 32988 26318 28190 23651 25434 25495 25651 25834 29649 24328 3921 1815.5100000000 101 3921 49 47 1813.9700000000 1816.7600000000 2.7900000000 348 163 0.8461538461 8 39 1815.5500000000 2658.1617696815 47 100 17439.2127659574 False False 23249 2861 25291 19366 18991 18986 23019 196 25814 277 17340 128 22345 19248 23264 12355 26316 251 24940 27082 26047 26637 27570 19722 21782 19686 22898 11134 25609 7806 22928 18352 22659 10991 12592 21341 8011 23582 55 25061 200 20880 22690 23552 23004 13254 10281 3922 1822.5700000000 101 3922 15 13 1822.0600000000 1823.2000000000 1.1400000000 350 6669 1.0000000000 1 3 1822.2000000000 100.0000000000 13 100 124.2307692307 False False 61 75 79 154 73 79 505 115 119 71 92 138 54 3923 1826.7200000000 101 3923 20 12 1826.0600000000 1827.4500000000 1.3900000000 352 9983 1.0000000000 1 1 1826.7200000000 100.0000000000 12 100 90.5000000000 False False 82 167 83 69 72 109 61 63 128 89 79 84 3924 1832.4600000000 101 3924 13 12 1831.7900000000 1833.0100000000 1.2200000000 353 8733 1.0000000000 1 1 1832.4600000000 100.0000000000 12 100 76.1666666666 False False 151 54 65 97 88 59 64 57 62 71 88 58 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 3925 1839.7800000000 101 3925 48 48 1839.3300000000 1840.3700000000 1.0400000000 358 1898 0.7540983606 10 61 1839.8300000000 1667.1181915812 48 100 5700.6458333333 False False 4389 9488 5907 4707 6596 7250 5657 5877 2609 4722 8668 6363 7647 5817 4793 6743 6233 6336 5857 4565 4503 7612 6563 10417 4957 5714 5938 6383 4766 5703 5350 3256 4332 4679 5544 6937 6624 4203 2981 6266 3402 5842 7186 1350 6596 7822 3527 4954 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 3926 1848.4500000000 101 3926 48 48 1848.2100000000 1848.9300000000 0.7200000000 362 2151 0.8630136986 20 73 1848.4500000000 784.9305207602 48 100 2337.7083333333 False False 3309 8001 3640 1238 1184 1558 983 1903 994 2961 1295 813 2257 2363 2140 1944 14307 2929 1418 1770 3590 1712 1637 1936 1443 1254 2048 2646 557 3447 1141 3140 3457 1290 1568 1878 1562 1184 2999 1765 2017 1974 1012 2366 1426 2028 2349 1777 3927 1854.5600000000 101 3927 50 47 1853.8900000000 1855.0800000000 1.1900000000 365 2288 0.4000000000 5 10 1854.5200000000 318.0683398606 47 100 594.8510638297 False False 468 1139 342 761 745 669 778 793 401 141 996 836 756 444 267 982 661 813 408 154 1010 543 660 690 683 509 587 738 371 870 486 125 784 522 693 509 784 266 749 115 608 1071 460 647 442 226 256 3928 1857.7600000000 101 3928 56 45 1856.6200000000 1858.7400000000 2.1200000000 365 13497 1.0000000000 1 1 1857.7600000000 100.0000000000 45 100 711.0222222222 False False 478 1830 541 120 83 239 145 222 92 904 169 238 357 1182 84 8850 1199 873 2277 98 104 666 56 140 205 1183 76 588 166 331 2319 147 204 140 112 108 1596 192 1280 105 283 175 867 667 305 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate c73d2116-b784-42e4-bfbe-ca62456b8adf Dehydroascorbic acid (2MEOX) BP A188008 101 True False False 1 3929 1866.2100000000 101 3929 54 51 1865.3000000000 1866.8000000000 1.5000000000 370 3839 0.7142857142 4 7 1866.2200000000 270.8976564577 51 100 627.0392156862 False False 484 738 824 423 626 936 631 815 128 307 698 884 557 718 691 925 593 73 671 826 576 755 748 826 645 1429 446 565 734 830 439 454 606 247 690 654 578 805 802 702 428 562 120 345 516 592 88 1041 1049 746 413 3930 1874.6900000000 101 3930 48 48 1874.4300000000 1875.1700000000 0.7400000000 372 755 9.0000000000 1 1 1874.6900000000 100.0000000000 48 100 1742.8125000000 False False 2962 5722 2766 966 761 953 891 1406 409 1446 1033 816 1451 1172 1377 1235 10056 5635 1071 634 2179 1087 1119 2096 852 943 1263 4149 661 2552 660 2450 2340 896 1064 1387 871 993 1893 1005 1214 1455 804 2050 1047 1299 1507 1057 3931 1878.0100000000 101 3931 17 17 1877.7600000000 1878.2700000000 0.5100000000 372 761 3.0000000000 1 1 1878.0100000000 100.0000000000 17 100 95.4117647058 False False 105 64 133 94 91 64 117 70 88 188 60 64 112 102 118 70 82 3932 1883.4100000000 101 3932 53 43 1882.8600000000 1883.9500000000 1.0900000000 373 8008 1.0000000000 1 1 1883.4100000000 100.0000000000 43 100 162.1395348837 False False 196 231 141 152 181 137 158 127 246 73 99 147 177 162 238 168 182 290 132 144 146 107 152 173 65 210 146 82 173 258 159 149 184 145 83 157 238 84 216 218 132 158 156 3933 1888.8900000000 101 3933 8 7 1888.5300000000 1889.1900000000 0.6600000000 376 6357 1.0000000000 1 1 1888.8900000000 100.0000000000 7 100 133.4285714285 False False 55 124 127 421 72 71 64 3934 1895.4600000000 101 3934 52 48 1894.8900000000 1895.9800000000 1.0900000000 380 4349 1.0000000000 1 1 1895.4600000000 100.0000000000 48 100 242.1041666666 False False 371 806 328 116 100 159 66 205 68 215 117 69 187 149 188 165 1463 772 148 116 256 125 132 252 102 140 196 746 98 300 125 344 328 126 149 157 150 139 291 175 180 166 78 425 108 164 211 150 3935 1899.7300000000 101 3935 8 7 1899.5300000000 1899.8800000000 0.3500000000 382 14087 1.0000000000 1 1 1899.7300000000 100.0000000000 7 100 314.2857142857 False False 266 407 244 344 377 353 209 3936 1901.7000000000 101 3936 49 48 1900.7400000000 1902.3500000000 1.6100000000 382 12971 1.0000000000 1 1 1901.7000000000 100.0000000000 48 100 551.2500000000 False False 466 1152 493 496 835 552 524 441 538 528 506 511 480 741 466 604 580 615 542 863 483 661 693 703 599 499 570 609 439 516 503 436 400 385 576 526 589 367 409 626 393 790 686 305 441 606 289 428 3937 1907.8000000000 101 3937 46 36 1906.7300000000 1908.5800000000 1.8500000000 385 11475 1.0000000000 1 1 1907.8000000000 100.0000000000 36 100 156.7222222222 False False 321 749 376 91 60 68 103 152 108 96 100 79 123 539 152 106 114 95 98 124 126 66 209 70 405 77 73 73 88 126 90 98 260 73 55 99 3938 1913.2000000000 101 3938 48 45 1912.4200000000 1914.6200000000 2.2000000000 386 10260 1.0000000000 1 1 1913.2000000000 100.0000000000 45 100 307.9777777777 False False 138 184 338 305 1541 155 390 268 259 724 277 474 304 340 432 112 331 182 197 348 109 311 250 87 448 166 620 281 290 280 206 124 250 170 280 343 74 184 94 331 340 322 529 196 275 3939 1916.0800000000 101 3939 12 12 1915.8200000000 1916.4200000000 0.6000000000 387 8646 1.0000000000 1 1 1916.0800000000 100.0000000000 12 100 1119.7500000000 False False 2761 783 441 83 1637 203 610 475 2298 2435 328 1383 79a3773a-2d31-4e93-810d-9f040895a4ab NA A194006 101 True False False 1 3940 1929.7900000000 101 3940 48 48 1929.3500000000 1930.3300000000 0.9800000000 391 3215 0.8571428571 7 21 1929.7900000000 490.1350541182 48 100 1649.5416666666 False False 1084 2417 1173 1484 1920 1389 1691 1218 1424 2503 1704 1451 1659 1993 1935 1696 1283 1285 1653 2624 1922 1738 1874 2045 1722 1543 1801 1392 1716 1718 1626 859 1780 1283 2075 1386 1852 1178 1548 1738 1509 1893 2124 464 1671 2083 1445 1607 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 3941 1939.9200000000 101 3941 48 48 1939.2500000000 1940.4700000000 1.2200000000 397 1378 0.7956204379 28 137 1939.9200000000 3156.1790567416 48 100 15876.3125000000 False False 18599 27489 15546 12925 15379 14784 21046 22861 8262 5410 17454 15297 21902 11829 4768 28168 15265 26297 25884 31332 5388 27273 9078 17909 18526 24340 10079 26727 12538 16234 12497 16603 4614 10699 13013 20845 12318 21707 4360 24842 3513 14994 15642 15893 16902 9754 3387 11891 3942 1945.9900000000 101 3942 51 45 1944.2100000000 1946.6000000000 2.3900000000 399 418 11.0000000000 1 1 1945.9900000000 100.0000000000 45 100 807.1333333333 False False 3562 8187 1944 192 118 207 382 678 99 200 460 370 363 86 3124 249 126 306 636 193 1133 153 417 98 662 136 2624 275 2903 322 97 107 522 162 533 279 73 135 371 231 2895 292 165 112 142 3943 1954.4800000000 101 3943 57 54 1953.6600000000 1955.2100000000 1.5500000000 400 13504 1.0000000000 1 1 1954.4800000000 100.0000000000 54 100 308.7777777777 False False 332 269 328 243 390 328 353 151 417 220 234 309 136 313 123 333 363 350 377 261 219 340 297 292 343 358 237 790 352 230 397 225 241 286 362 387 368 243 272 277 282 326 313 347 346 262 277 159 365 303 416 319 315 298 3944 1961.9700000000 101 3944 60 39 1960.8300000000 1963.4500000000 2.6200000000 403 12358 1.0000000000 1 2 1961.9000000000 100.0000000000 39 100 141.7948717948 False False 188 404 421 127 114 198 72 118 115 116 121 117 61 375 126 106 117 232 146 121 78 233 97 148 97 180 81 94 114 97 62 94 117 58 141 139 131 82 92 ef258448-bb27-433e-84f8-8891061b9358 Galactonic acid Acid (Hexonic) M000596 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1 576-36-3 ChEBI:16534 C00880 galactonate fd9fb30f-5f8d-486c-815c-90749331bb20 Galactonic acid (6TMS) A199002 101 C24H60O7Si6 True False False 1 3945 1977.2600000000 101 3945 48 48 1976.7900000000 1977.6400000000 0.8500000000 407 128 0.8800000000 27 50 1977.1600000000 349.9626105252 48 100 758.6458333333 False False 596 1096 753 694 763 806 725 745 642 839 891 789 885 847 870 1034 705 849 735 348 877 928 880 894 664 740 866 901 754 507 717 449 793 705 778 704 723 635 817 874 583 799 828 639 670 831 668 579 3946 1986.7800000000 101 3946 56 48 1986.3500000000 1987.3500000000 1.0000000000 411 716 11.0000000000 1 1 1986.7800000000 100.0000000000 48 100 303.1041666666 False False 389 711 329 239 276 246 299 421 146 131 335 260 398 217 95 543 329 592 488 644 112 458 165 412 300 425 202 488 233 367 273 343 102 190 209 371 241 355 117 412 77 263 252 311 283 216 79 205 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 3947 1997.3400000000 101 3947 46 46 1997.1200000000 1997.8800000000 0.7600000000 413 453 0.8606557377 27 122 1997.3900000000 1152.4484549624 46 100 5019.9347826087 False False 8344 11699 3593 4284 3920 5840 6136 2088 4255 6960 4746 4932 3602 4368 5841 10494 5848 5149 4915 8262 4009 6629 3277 4819 3807 6747 4903 5408 3986 4825 4403 2766 3713 4352 3790 3954 4294 5860 2187 4242 5810 7426 4396 3748 3539 2751 3948 2009.2300000000 101 3948 10 9 2008.8000000000 2009.4300000000 0.6300000000 418 6707 1.0000000000 1 1 2009.2300000000 100.0000000000 9 100 109.2222222222 False False 156 83 53 133 96 162 86 90 124 3949 2015.2700000000 101 3949 7 7 2014.8200000000 2015.7700000000 0.9500000000 419 4117 1.0000000000 1 1 2015.2700000000 100.0000000000 7 100 64.8571428571 False False 54 66 75 86 52 59 62 3950 2026.5000000000 101 3950 36 26 2025.4700000000 2027.5600000000 2.0900000000 423 10614 1.0000000000 1 2 2026.7200000000 118.4486587121 26 100 80.1923076923 False False 76 79 64 78 75 71 67 74 61 67 114 192 78 80 92 84 81 67 66 73 65 62 67 99 86 67 3951 2044.2700000000 101 3951 67 55 2043.5400000000 2045.0800000000 1.5400000000 429 8055 0.6666666666 1 3 2044.0400000000 283.7767065097 55 100 170.4727272727 False False 131 152 156 158 174 168 202 94 186 196 180 213 77 165 100 187 118 162 198 96 162 175 170 146 210 193 111 571 206 176 161 169 160 165 145 165 169 162 168 195 179 190 194 189 149 149 193 112 142 174 151 171 140 176 175 16096f13-be3a-44d0-88e0-01d116e70779 beta-D-Galactopyranoside, 1-isopropyl-, 1-thio- M001041 101 C9H18O5S InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1 CHEBI:61448 a0e04178-c333-452d-ae85-d3e65dc27cc1 beta-D-Galactopyranoside, 1-isopropyl-, 1-thio- (4TMS) A205010 101 C21H50O5SSi4 True False False 1 3952 2061.7100000000 101 3952 35 27 2060.7900000000 2062.4500000000 1.6600000000 435 3240 0.6666666666 2 6 2061.6800000000 223.1537449035 27 100 129.1851851851 False False 144 117 78 102 127 57 163 154 131 223 190 84 162 221 189 65 76 200 112 97 153 89 114 62 177 115 86 3953 2070.8300000000 101 3953 48 48 2070.4500000000 2071.0900000000 0.6400000000 438 2804 0.8369565217 14 92 2070.8100000000 1640.5232449785 48 100 3716.5625000000 False False 3349 6483 3747 3856 3902 3322 4454 3777 3064 3479 3984 3497 4264 3915 2658 5123 3836 4389 4089 4986 2787 4526 4067 4695 3073 3942 3993 4648 3828 2416 3706 3365 2123 3306 3623 3859 3507 3610 2599 5059 1868 3803 3733 3098 3747 3304 2684 3252 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 3954 2078.5800000000 101 3954 48 48 2077.9100000000 2078.9800000000 1.0700000000 441 3994 0.8066298342 28 181 2078.5000000000 4119.2992450884 48 100 15529.4166666667 False False 8769 19287 8812 14449 14593 15067 20292 17274 14245 13544 14749 17023 19898 17002 11395 23021 8358 20382 20706 22928 12685 20219 14617 18312 19832 18582 15525 25422 15289 10867 14683 8035 11309 13507 17383 18261 16975 16029 11479 21394 7975 16062 14687 8065 15280 15131 9844 16169 3955 2089.8800000000 101 3955 48 48 2089.3300000000 2090.1200000000 0.7900000000 445 868 3.2857142857 4 7 2089.8800000000 310.9778145092 48 100 819.9375000000 False False 1234 2332 983 753 621 776 838 919 484 733 868 750 863 743 725 890 1562 799 837 578 788 898 792 938 653 746 757 1034 633 928 780 986 588 598 751 758 717 666 776 843 513 829 876 470 770 707 598 676 3956 2114.2400000000 101 3956 74 54 2112.5900000000 2114.8300000000 2.2400000000 451 5456 1.0000000000 1 1 2114.2400000000 100.0000000000 54 100 309.5555555555 False False 468 173 484 356 188 405 205 118 462 419 185 122 103 396 385 396 142 434 199 259 403 473 158 250 446 393 478 466 156 136 400 420 190 183 330 453 442 462 174 456 366 413 164 177 434 213 150 178 105 207 456 458 442 185 3957 2130.2600000000 101 3957 48 48 2129.9200000000 2130.8600000000 0.9400000000 456 2650 0.8958333333 14 48 2130.2300000000 553.7477030293 48 100 1510.6250000000 False False 1575 1602 1602 1489 1523 1473 1452 1647 1455 1433 1655 1520 1564 1478 1376 1653 1713 1662 1582 1912 1434 1862 1574 1695 1268 1518 1521 1686 1585 1290 1551 1504 1316 1348 1425 1582 1581 1516 1446 1767 944 1470 1439 1300 1508 1533 1215 1266 3958 2136.8600000000 101 3958 48 48 2136.3300000000 2137.4000000000 1.0700000000 457 1624 0.9180327868 7 61 2136.8000000000 1591.6487319819 48 100 74832.3333333333 False False 80554 50928 78086 84003 76625 78691 75723 76599 75928 76731 78941 78541 78601 76884 77959 69160 72351 74668 70337 67058 76963 73423 78029 68109 74610 72687 73451 74247 76146 69119 79322 80498 69860 77617 83051 81745 81833 78436 75085 67345 50417 74002 74795 70439 84784 78592 74991 73988 3959 2138.2600000000 101 3959 7 7 2138.0300000000 2138.5500000000 0.5200000000 458 4917 2.0000000000 1 1 2138.2600000000 100.0000000000 7 100 57679.1428571428 False False 56073 63742 48420 62823 51575 67039 54082 3960 2151.2800000000 101 3960 53 49 2150.6400000000 2151.9600000000 1.3200000000 462 10788 1.0000000000 1 1 2151.2800000000 100.0000000000 49 100 480.3877551020 False False 459 809 563 428 461 464 479 483 319 349 480 74 386 576 402 327 642 584 641 488 633 357 669 861 666 419 596 449 694 434 426 434 531 337 433 463 503 465 360 366 586 295 490 487 356 517 484 371 443 3961 2156.5600000000 101 3961 24 21 2155.9500000000 2156.9600000000 1.0100000000 463 9334 1.0000000000 1 1 2156.5600000000 100.0000000000 21 100 82.5714285714 False False 55 172 64 75 72 62 97 77 91 82 89 63 75 64 100 137 63 91 57 77 71 d4756d31-7fa6-4d7f-80cf-c84044571903 Glycerophosphoglycerol Polyol (Phosphate) M000834 101 no C6H15O8P InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12) ChEBI:5457 C03274 c0b6329f-b055-480b-8da0-d13dc42f7e27 Glycerophosphoglycerol (5TMS) A218002 101 C21H55O8PSi5 True False False 1 3962 2165.5400000000 101 3962 48 48 2165.2100000000 2166.0700000000 0.8600000000 466 5753 0.3000000000 2 10 2165.3600000000 1791.3929938916 48 100 834.0625000000 False False 349 630 135 1310 662 921 868 790 696 795 648 714 996 808 1556 1299 276 1098 862 1029 714 598 774 1049 658 706 907 1081 944 335 1236 430 735 1736 1254 845 1036 963 976 716 364 748 599 429 791 1066 1536 367 3963 2174.3500000000 101 3963 66 46 2173.3100000000 2175.3900000000 2.0800000000 467 6777 1.0000000000 1 1 2174.3500000000 100.0000000000 46 100 131.8913043478 False False 121 209 125 100 121 143 160 136 132 147 125 122 163 140 129 186 168 102 177 167 93 169 125 135 160 144 169 148 87 148 129 105 91 114 138 72 59 135 93 151 102 89 136 177 123 102 3964 2187.6600000000 101 3964 90 55 2186.7700000000 2188.4700000000 1.7000000000 470 3551 1.0000000000 1 1 2187.6600000000 100.0000000000 55 100 145.4181818181 False False 156 198 126 157 159 123 124 100 111 141 154 203 71 109 200 181 134 162 82 204 264 148 128 147 124 128 161 176 91 96 120 186 136 202 179 115 148 124 122 183 159 153 123 137 172 155 100 125 230 152 201 89 120 114 95 3965 2200.0000000000 101 3965 60 55 2199.3300000000 2200.6200000000 1.2900000000 475 2795 3.0000000000 1 1 2200.0000000000 100.0000000000 55 100 310.0545454545 False False 326 296 289 368 275 359 279 203 268 278 262 256 183 352 298 330 309 297 358 358 338 327 356 318 307 288 341 348 356 260 228 363 358 372 295 326 370 299 355 332 309 384 287 312 288 270 234 266 330 262 383 308 383 301 255 3966 2216.3600000000 101 3966 49 49 2215.7300000000 2216.8800000000 1.1500000000 477 1362 0.7857142857 9 14 2216.3600000000 230.1933143150 49 100 586.2857142857 False False 557 1010 582 585 608 558 604 643 527 560 600 636 651 536 428 829 735 774 657 880 470 748 597 758 504 662 573 793 563 415 539 599 485 525 570 573 593 583 484 702 308 81 562 608 379 606 571 432 485 c6a8783c-05d6-4101-ac8d-a24671bbcf2e D222462 A222008 101 True False False 1 3967 2223.2100000000 101 3967 53 48 2222.5900000000 2223.7500000000 1.1600000000 478 5096 0.9090909090 10 11 2223.1400000000 110.4742138680 48 100 281.0416666666 False False 190 407 230 339 264 258 364 311 219 242 304 294 351 278 229 355 224 353 311 413 236 354 312 340 249 309 283 386 297 169 286 98 252 254 268 286 275 288 272 355 171 289 303 187 292 260 236 247 3968 2243.3000000000 101 3968 48 47 2242.7100000000 2243.6800000000 0.9700000000 483 3394 92.0000000000 1 1 2243.3000000000 100.0000000000 47 100 1174.0638297872 False False 1110 1459 1041 1132 948 1202 1462 869 1475 1194 1097 1178 959 1455 1604 1457 1406 1327 1232 1413 1656 1228 1156 768 1331 1345 1133 1039 833 1102 828 1150 1189 992 1124 1031 1187 1335 1386 832 891 1149 1011 1075 1190 1200 1000 3969 2255.8900000000 101 3969 67 48 2254.9200000000 2256.9600000000 2.0400000000 488 4740 0.3333333333 4 6 2256.0200000000 312.7402914988 48 100 209.2916666666 False False 203 415 202 204 205 185 213 223 118 258 206 190 199 237 225 246 222 223 231 193 213 182 224 246 171 215 189 221 213 189 182 206 190 195 241 217 239 185 212 252 169 202 214 136 219 190 171 165 3970 2263.2000000000 101 3970 48 48 2262.4100000000 2263.9000000000 1.4900000000 490 5902 9.0000000000 1 1 2263.2000000000 100.0000000000 48 100 314.4166666666 False False 333 520 291 295 257 287 300 465 240 190 304 276 453 287 223 412 357 497 342 442 206 327 252 455 300 282 349 484 333 262 306 376 192 295 260 335 296 348 192 400 181 320 321 237 299 305 181 227 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 3971 2278.2500000000 101 3971 49 49 2277.4700000000 2278.7400000000 1.2700000000 492 1494 0.8173913043 8 115 2278.2100000000 7944.6910271684 49 100 53560.6734693878 False False 46115 54029 56049 52815 54589 52645 59936 57109 52686 54529 60685 55164 60165 54375 48315 60331 59202 60192 61220 61639 48068 61495 56383 64099 52629 59780 59468 63243 55815 40750 56889 46589 46270 57163 56438 58280 54275 54779 47524 63956 34073 62 53350 58729 39857 55991 57559 46385 52784 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 3972 2283.7600000000 101 3972 48 48 2282.8600000000 2284.3900000000 1.5300000000 493 2494 0.6338028169 16 71 2283.7700000000 1423.1510690740 48 100 4188.8333333333 False False 3445 3371 4465 4276 4354 5011 4410 3970 4347 4741 100 4546 4686 4075 3131 6129 4191 5394 4718 6356 3548 5162 4525 5818 3330 4899 4463 4654 4447 2321 4768 3249 3567 3971 4008 4657 4627 3965 3222 5401 2356 4566 4561 2951 4486 4790 3615 3421 3973 2288.3600000000 101 3973 22 22 2287.9600000000 2289.3000000000 1.3400000000 495 14138 1.0000000000 1 1 2288.3600000000 100.0000000000 22 100 416.5000000000 False False 974 1090 1176 78 58 832 88 352 112 1333 163 146 80 624 81 1290 105 69 90 89 226 107 3974 2293.7600000000 101 3974 50 48 2292.8600000000 2294.3400000000 1.4800000000 499 13132 1.0000000000 1 1 2293.7600000000 100.0000000000 48 100 497.1041666666 False False 323 770 436 581 498 568 770 147 392 614 481 729 394 648 92 787 258 713 536 823 338 615 503 499 494 706 376 747 100 374 467 96 407 493 613 574 626 532 427 857 324 549 579 401 571 164 330 539 3975 2300.8200000000 101 3975 47 40 2300.0900000000 2301.6100000000 1.5200000000 500 11800 1.0000000000 1 1 2300.8200000000 100.0000000000 40 100 205.4250000000 False False 82 294 82 205 200 169 304 197 119 84 309 234 288 210 230 255 198 232 109 129 169 201 122 185 109 201 275 318 296 164 215 426 308 105 214 228 83 114 238 316 3976 2305.2200000000 101 3976 10 10 2304.8300000000 2305.7100000000 0.8800000000 501 10098 1.0000000000 1 1 2305.2200000000 100.0000000000 10 100 196.2000000000 False False 85 418 113 364 165 153 73 410 73 108 3977 2319.7300000000 101 3977 44 30 2318.6800000000 2320.9100000000 2.2300000000 504 8665 1.0000000000 1 1 2319.7300000000 100.0000000000 30 100 101.6666666666 False False 65 142 114 101 79 95 124 119 63 71 129 68 135 144 95 113 107 58 133 60 77 82 109 75 167 53 96 145 102 129 cdf15815-3903-4fe0-9548-093eea1d517f NA A234001 101 True False False 1 3978 2326.3800000000 101 3978 55 54 2325.7900000000 2327.2300000000 1.4400000000 505 0 0.6296296296 14 27 2326.4900000000 1178.0416457140 54 100 868.7407407407 False False 1667 908 379 446 1160 504 268 53 3183 1799 1146 218 66 787 3270 462 1847 291 1373 581 512 2626 353 489 625 780 789 645 2561 615 115 1219 338 1207 66 594 2764 420 488 217 455 225 536 475 436 307 791 1361 465 206 773 2472 376 203 3979 2342.6600000000 101 3979 60 47 2341.7900000000 2343.2500000000 1.4600000000 512 6034 1.0000000000 1 1 2342.6600000000 100.0000000000 47 100 193.1063829787 False False 90 321 173 230 137 179 268 196 116 252 92 221 255 77 223 207 154 236 267 136 147 151 180 247 295 198 251 89 128 140 211 77 176 258 182 235 125 233 357 198 174 283 89 165 250 175 232 bdba1211-1afe-4cf4-8ed6-509bff3a2b57 NA A237001 101 True False False 1 3980 2352.0100000000 101 3980 50 50 2351.6300000000 2352.3600000000 0.7300000000 514 3635 0.7884615384 7 52 2352.0200000000 1526.7660791909 50 100 3935.6200000000 False False 6870 13511 12146 2620 3837 2768 3830 3198 3371 3140 4627 211 2821 2817 2943 2135 3543 120 11206 3908 3734 4594 3788 4951 3836 5069 2368 3350 3593 4058 2309 5782 2855 6117 3395 2379 2527 2863 3379 2446 3675 3610 1874 4084 3203 6089 2568 3837 2607 2219 3981 2375.6600000000 101 3981 41 30 2374.2000000000 2376.7000000000 2.5000000000 519 7610 1.0000000000 2 2 2375.2100000000 100.5729782111 30 100 75.4000000000 False False 83 68 56 114 62 56 62 119 63 66 66 70 80 72 73 72 151 83 56 54 60 86 76 73 63 73 55 93 97 60 3982 2381.3400000000 101 3982 17 13 2380.5400000000 2381.7800000000 1.2400000000 521 8407 0.4000000000 1 5 2381.0000000000 123.4121730697 13 100 98.0769230769 False False 182 72 105 97 74 98 111 102 99 97 79 88 71 3983 2401.0000000000 101 3983 51 48 2400.3600000000 2401.8500000000 1.4900000000 525 3541 2.0000000000 1 1 2401.0000000000 100.0000000000 48 100 441.2916666666 False False 333 775 534 362 457 377 487 431 270 317 557 438 395 348 284 687 640 713 645 583 290 674 379 441 469 432 313 831 423 408 378 477 342 282 389 472 289 463 291 541 246 465 493 396 391 377 255 342 3984 2434.1700000000 101 3984 32 22 2433.0100000000 2435.1200000000 2.1100000000 534 9384 1.0000000000 1 1 2434.1700000000 100.0000000000 22 100 75.2272727272 False False 74 169 58 68 72 73 71 68 73 94 75 66 51 70 82 55 77 58 76 71 78 76 3985 2470.5000000000 101 3985 65 48 2469.6800000000 2471.6900000000 2.0100000000 543 6094 1.0000000000 1 3 2470.5400000000 111.4767879603 48 100 128.3333333333 False False 94 183 155 149 110 133 123 154 79 76 118 143 164 84 95 185 120 208 209 150 101 187 92 146 117 137 89 210 116 131 94 131 74 95 146 138 136 172 104 164 67 120 132 120 135 111 81 82 3986 2488.7100000000 101 3986 7 7 2488.2900000000 2489.0600000000 0.7700000000 545 6866 1.0000000000 1 1 2488.7100000000 100.0000000000 7 100 66.7142857142 False False 65 76 51 62 69 74 70 3987 2548.0900000000 101 3987 49 47 2547.6800000000 2548.7600000000 1.0800000000 555 5091 1.0000000000 1 2 2548.0400000000 104.5881456019 47 100 366.2553191489 False False 83 93 106 329 280 502 380 517 296 445 434 374 442 404 491 509 128 545 482 257 471 565 361 294 282 349 437 539 351 207 303 72 472 441 368 406 381 375 487 407 280 232 358 447 398 538 296 3988 2553.0000000000 101 3988 8 7 2552.7200000000 2553.2100000000 0.4900000000 556 5514 0.2500000000 4 8 2552.8600000000 161.6668696511 7 100 158.2857142857 False False 111 272 182 188 105 130 120 3989 2564.6200000000 101 3989 64 47 2563.7300000000 2565.9000000000 2.1700000000 559 12914 1.0000000000 1 1 2564.6200000000 100.0000000000 47 100 139.6808510638 False False 188 266 160 141 122 91 120 174 113 126 138 154 123 108 148 194 143 119 124 92 151 139 154 92 90 168 155 139 188 116 145 146 138 131 102 153 121 171 132 79 158 140 152 112 174 150 125 3990 2586.0100000000 101 3990 30 20 2585.0000000000 2586.9700000000 1.9700000000 563 11891 1.0000000000 1 1 2586.0100000000 100.0000000000 20 100 92.3000000000 False False 87 66 104 74 76 85 63 76 61 397 91 53 75 58 96 83 70 60 72 99 3991 2601.8800000000 101 3991 55 54 2601.4200000000 2602.5600000000 1.1400000000 566 10531 1.0000000000 1 1 2601.8800000000 100.0000000000 54 100 429.7407407407 False False 421 366 466 576 352 513 411 203 388 526 395 414 241 435 373 554 469 374 640 341 267 471 352 391 551 460 550 474 329 329 471 483 330 403 413 538 483 583 354 505 524 564 446 397 483 332 336 310 389 332 542 515 498 343 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 3992 2616.6300000000 101 3992 47 47 2615.9800000000 2617.0900000000 1.1100000000 569 1103 0.9310344827 16 87 2616.6300000000 3478.8948342697 47 100 25812.6808510638 False False 24836 22632 24712 23549 25980 25435 22992 24901 29230 31185 22100 27232 24521 24973 33837 23462 24444 24462 24092 24643 30322 24548 30296 24286 21947 22576 26127 24923 28924 23816 25027 26351 31927 28944 23615 24674 23590 24185 31184 23854 23145 24603 24829 27629 25021 32780 24855 3993 2620.2000000000 101 3993 28 27 2619.1700000000 2620.8800000000 1.7100000000 569 1160 1.2000000000 1 5 2619.9400000000 1482.1452172751 27 100 18049.9259259259 False False 5397 9558 8959 15871 14689 23856 26740 19662 19238 13271 31516 25988 25587 16548 22276 13399 5960 29450 23209 10235 9768 27358 12858 17555 12584 30780 15036 3994 2621.6200000000 101 3994 18 18 2621.3400000000 2622.4700000000 1.1300000000 569 1281 30.0000000000 1 1 2621.6200000000 100.0000000000 18 100 22232.7222222222 False False 25069 24821 24053 22908 4810 24594 23784 27775 23603 26538 20049 26427 67 23211 24492 27594 25434 24960 3995 2626.6100000000 101 3995 55 43 2625.6600000000 2627.6100000000 1.9500000000 571 15216 1.0000000000 1 1 2626.6100000000 100.0000000000 43 100 1196.7906976744 False False 36939 167 290 665 126 532 260 819 494 500 146 202 721 86 508 111 114 697 331 343 172 91 152 416 510 422 169 643 424 154 211 268 326 680 258 344 101 322 81 602 375 514 176 3996 2638.7400000000 101 3996 25 21 2637.5200000000 2639.6700000000 2.1500000000 574 13575 1.0000000000 1 1 2638.7400000000 100.0000000000 21 100 77.8571428571 False False 73 77 71 79 115 56 58 73 83 82 76 93 88 135 81 77 91 59 58 59 51 3997 2648.9500000000 101 3997 61 47 2648.4100000000 2650.8000000000 2.3900000000 578 12494 1.0000000000 1 1 2648.9500000000 100.0000000000 47 100 212.1702127659 False False 126 118 75 288 170 251 174 289 140 263 183 219 322 179 308 279 68 283 274 168 307 244 234 107 96 196 300 257 210 54 316 126 292 251 142 268 248 251 298 219 170 203 182 55 204 291 274 3998 2657.1900000000 101 3998 50 48 2656.6300000000 2657.7900000000 1.1600000000 580 3428 4.0000000000 1 4 2657.2000000000 258.6148139371 48 100 389.7291666666 False False 491 717 418 263 443 455 512 450 263 271 405 418 379 268 414 391 576 448 433 606 371 386 281 348 337 496 332 450 496 552 472 328 234 238 447 278 417 244 436 92 80 409 374 413 674 324 337 240 3999 2684.6400000000 101 3999 56 48 2683.9100000000 2685.4600000000 1.5500000000 588 6290 1.0000000000 3 3 2684.5700000000 100.0000000000 48 100 265.6666666666 False False 264 342 276 212 304 325 336 208 188 177 286 267 272 149 327 248 376 316 326 397 199 288 251 298 239 369 266 263 192 301 265 314 270 216 197 281 199 328 185 321 69 267 202 212 430 223 267 244 c18516d2-27c6-4a2d-b6ae-02a6d90e5610 D270080 A270009 101 True False False 1 4000 2697.7300000000 101 4000 54 48 2696.9600000000 2698.9300000000 1.9700000000 593 4862 0.3076923076 5 13 2697.6800000000 325.4228951904 48 100 502.4583333333 False False 182 351 259 392 420 635 483 760 387 568 538 554 454 463 622 742 313 845 629 490 674 781 506 544 403 510 620 817 510 342 417 193 671 539 524 590 518 569 603 556 351 292 438 121 478 475 549 440 695ee371-8df9-4915-942e-8b5ea4c7cf09 Trehalose, alpha,alpha'- Sugar (Disaccharide) M000671 101 D-, alpha-, D- alpha'- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 99-20-7 ChEBI:16551 C01083 trehalose 1a695ffd-3a06-4b79-a4c1-a600d9563358 Trehalose, alpha,alpha'-, D- (8TMS) A274002 101 C36H86O11Si8 True False False 1 4001 2719.9100000000 101 4001 49 48 2719.3000000000 2720.3500000000 1.0500000000 598 964 0.8709677419 23 31 2719.8500000000 161.4988978354 48 100 497.7708333333 False False 377 718 346 543 503 604 628 583 475 499 629 485 558 546 331 610 358 504 547 693 421 572 550 581 578 462 497 578 436 400 415 331 354 351 554 558 575 447 420 671 277 513 569 282 532 539 338 555 4002 2731.4000000000 101 4002 51 46 2730.6100000000 2732.0700000000 1.4600000000 600 2462 0.3000000000 1 10 2731.3400000000 191.7451188201 46 100 256.8260869565 False False 321 652 280 255 285 217 282 364 122 62 347 286 368 170 75 432 346 339 415 323 68 452 178 160 295 348 147 193 180 298 224 310 108 226 163 305 203 268 61 291 229 363 225 246 171 161 4003 2736.7600000000 101 4003 59 45 2735.9100000000 2738.3700000000 2.4600000000 601 14179 1.0000000000 1 1 2736.7600000000 100.0000000000 45 100 222.4000000000 False False 173 329 302 138 238 259 378 164 236 180 205 235 136 301 99 306 376 218 268 206 307 114 452 160 235 210 515 167 196 130 84 196 80 244 229 256 286 217 173 147 159 77 250 173 204 4004 2761.5200000000 101 4004 14 11 2760.8000000000 2762.2300000000 1.4300000000 609 12874 1.0000000000 1 1 2761.5200000000 100.0000000000 11 100 76.2727272727 False False 79 76 55 73 85 62 83 88 71 84 83 4005 2766.4100000000 101 4005 7 7 2766.0700000000 2766.6000000000 0.5300000000 611 11862 1.0000000000 1 1 2766.4100000000 100.0000000000 7 100 111.1428571428 False False 106 261 82 125 56 51 97 5b46dd57-1d7a-4dcc-8c71-e769d018aa44 D278931 A278013 101 True False False 1 4006 2786.3400000000 101 4006 55 55 2785.7100000000 2786.8700000000 1.1600000000 615 609 0.8571428571 7 7 2786.3400000000 100.0000000000 55 100 841.7454545454 False False 868 634 983 931 711 992 767 409 854 1119 836 754 449 883 643 941 919 723 1305 700 635 958 943 754 845 974 881 813 1064 811 709 870 1005 728 728 1021 862 929 1059 768 910 1035 1008 836 599 1162 671 436 711 690 675 1050 1091 1046 598 4007 2798.9300000000 101 4007 54 54 2798.4800000000 2799.3700000000 0.8900000000 617 444 2.5000000000 1 2 2798.9800000000 391.2010821605 54 100 3101.3518518518 False False 2595 2002 3310 2989 2783 2958 2772 631 4593 3485 2801 3027 1084 4922 3723 4432 1705 5781 1934 2363 3878 3335 3248 4133 3722 4572 2869 5388 2219 1714 3174 4800 2971 1233 4116 3643 4224 2527 2203 3553 3548 4113 2786 2764 3024 2649 423 2745 2494 902 5082 4834 3148 1549 4008 2817.3800000000 101 4008 58 42 2815.7100000000 2818.6200000000 2.9100000000 620 7240 1.0000000000 1 2 2817.5900000000 100.0000000000 42 100 175.7380952380 False False 268 112 95 73 199 385 383 150 154 246 112 369 268 83 97 273 86 105 147 210 146 125 392 172 190 63 170 152 412 104 135 77 67 80 129 83 71 236 68 146 472 76 4009 2825.7000000000 101 4009 34 26 2824.2500000000 2826.4700000000 2.2200000000 625 6076 1.0000000000 1 1 2825.7000000000 100.0000000000 26 100 91.8076923076 False False 61 92 53 71 77 121 169 69 84 103 66 66 116 125 105 72 89 61 132 113 64 79 120 70 120 89 4010 2846.5800000000 101 4010 30 23 2845.8400000000 2847.3100000000 1.4700000000 630 15193 1.0000000000 1 1 2846.5800000000 100.0000000000 23 100 128.2173913043 False False 96 93 269 231 83 99 102 190 138 92 87 105 60 147 89 112 118 93 167 106 110 70 292 4011 2882.8000000000 101 4011 28 25 2882.1100000000 2883.6200000000 1.5100000000 641 13565 1.0000000000 1 1 2882.8000000000 100.0000000000 25 100 80.3200000000 False False 57 73 64 87 64 76 79 79 82 58 67 91 135 114 139 67 106 71 78 71 55 74 55 79 87 4012 2903.5900000000 101 4012 32 27 2902.8500000000 2904.6300000000 1.7800000000 644 12243 1.0000000000 1 1 2903.5900000000 100.0000000000 27 100 85.3333333333 False False 78 121 102 56 76 106 75 82 96 99 73 129 73 97 84 83 90 79 58 101 78 77 85 95 71 69 71 4013 2932.1500000000 101 4013 50 48 2931.5700000000 2932.7300000000 1.1600000000 649 8636 1.0000000000 1 2 2932.1000000000 100.4486776830 48 100 523.8750000000 False False 509 699 811 358 389 545 509 851 329 508 418 366 484 302 811 551 811 843 497 617 533 724 414 876 318 417 465 789 381 466 405 372 523 631 445 490 515 715 560 413 187 323 397 306 667 602 602 402 4014 2959.9100000000 101 4014 35 31 2958.8200000000 2960.3900000000 1.5700000000 654 9908 1.0000000000 1 1 2959.9100000000 100.0000000000 31 100 88.8387096774 False False 67 85 94 84 84 83 80 120 63 88 119 98 75 125 97 70 60 79 59 95 103 67 95 88 90 142 66 94 106 99 79 4015 2961.0300000000 101 4015 16 16 2960.7700000000 2961.8500000000 1.0800000000 655 7966 1.0000000000 1 1 2961.0300000000 100.0000000000 16 100 76.5000000000 False False 67 75 72 79 89 92 64 83 84 91 53 70 90 70 61 84 0474c672-d911-40e4-8ab7-15fa4d072a9c NA A311002 101 True False False 1 4016 3071.9700000000 101 4016 48 48 3071.4400000000 3072.7000000000 1.2600000000 670 2116 0.8947368421 12 19 3071.9800000000 157.5556796204 48 100 604.1666666666 False False 771 1352 1035 474 438 698 566 879 496 480 596 527 618 507 716 451 1211 732 549 679 541 599 479 1008 345 387 615 736 426 655 587 648 469 729 477 555 563 729 426 490 115 412 432 472 609 787 604 330 4017 3200.2100000000 101 4017 15 11 3198.9200000000 3200.9400000000 2.0200000000 712 4910 1.0000000000 1 1 3200.2100000000 100.0000000000 11 100 73.2727272727 False False 82 73 90 63 61 76 74 57 56 80 94 4018 3323.7200000000 101 4018 50 48 3323.1400000000 3324.5200000000 1.3800000000 754 2912 3.5000000000 2 2 3323.7400000000 100.0000000000 48 100 361.8541666666 False False 385 553 681 313 265 377 413 597 195 246 308 333 513 255 601 327 461 532 350 640 249 407 257 420 190 268 350 268 187 279 325 399 307 491 189 398 414 653 233 279 56 294 244 226 586 440 438 177 4019 956.3800000000 102 4019 55 53 955.0300000000 957.4100000000 2.3800000000 1 4813 2.0000000000 1 1 956.3800000000 100.0000000000 53 100 502.8679245283 False False 776 247 282 832 68 433 101 789 992 745 144 115 998 607 178 719 175 85 962 73 771 1077 117 703 744 878 683 772 141 179 919 834 82 119 523 197 224 975 860 941 724 425 100 635 211 191 118 137 184 996 761 948 162 4020 959.8200000000 102 4020 51 48 958.9000000000 960.4100000000 1.5100000000 3 11686 1.0000000000 1 1 959.8200000000 100.0000000000 48 100 390.3125000000 False False 547 1342 2270 97 85 249 296 70 120 328 81 798 176 222 258 309 840 213 353 1338 673 146 125 111 63 71 284 87 917 838 273 605 235 157 181 128 197 60 800 312 135 217 363 343 1103 61 129 129 4021 965.9000000000 102 4021 68 53 964.0700000000 966.4200000000 2.3500000000 7 10473 1.0000000000 1 1 965.9000000000 100.0000000000 53 100 304.8113207547 False False 357 405 597 290 414 372 440 87 289 352 174 101 387 350 371 458 323 94 308 419 366 314 373 310 85 369 222 278 286 493 244 432 334 363 385 552 146 177 264 252 233 333 133 372 131 128 318 396 424 233 198 73 350 4022 969.8200000000 102 4022 55 51 968.4500000000 971.7200000000 3.2700000000 8 9213 1.0000000000 1 1 969.8200000000 100.0000000000 51 100 585.2745098039 False False 545 163 688 694 151 290 678 623 645 893 592 512 797 662 213 746 298 907 498 465 673 453 866 554 764 597 649 461 698 592 870 868 168 450 291 623 777 643 650 644 900 671 612 640 306 295 697 537 586 820 434 4023 974.2600000000 102 4023 34 32 973.7700000000 974.8000000000 1.0300000000 9 7269 1.0000000000 1 1 974.2600000000 100.0000000000 32 100 86.0312500000 False False 91 79 61 121 79 83 92 63 79 70 108 133 92 69 72 131 56 83 77 54 117 100 85 104 102 70 70 80 67 84 79 102 4024 981.5400000000 102 4024 117 55 977.9800000000 984.8300000000 6.8500000000 9 5833 1.0000000000 1 1 981.5400000000 100.0000000000 55 100 185.7090909090 False False 208 238 249 209 175 258 185 172 235 230 152 104 104 248 186 180 270 185 156 186 177 140 185 164 207 150 191 234 250 155 147 187 219 171 167 250 263 136 159 157 227 176 179 97 185 157 105 119 180 242 208 204 200 146 150 4025 988.4800000000 102 4025 63 55 987.8100000000 989.0800000000 1.2700000000 11 15177 1.0000000000 1 1 988.4800000000 100.0000000000 55 100 179.5090909090 False False 218 263 159 286 172 164 125 78 175 164 178 204 111 186 184 233 179 174 185 76 262 226 171 171 158 224 244 257 197 125 133 221 239 225 194 186 260 118 159 144 222 222 156 155 199 159 141 93 85 139 259 178 193 151 93 4026 994.2200000000 102 4026 47 34 993.5900000000 995.0400000000 1.4500000000 15 14010 1.0000000000 1 1 994.2200000000 100.0000000000 34 100 80.0588235294 False False 86 96 80 58 75 62 66 89 97 78 94 78 68 74 77 83 100 79 60 88 77 78 99 95 75 63 114 69 71 63 88 85 78 79 4027 999.9800000000 102 4027 54 54 999.7700000000 1000.5300000000 0.7600000000 17 12222 1.0000000000 1 1 999.9800000000 100.0000000000 54 100 1054.3888888888 False False 1031 826 1157 1008 1135 969 1366 929 1147 792 1211 722 594 1349 1023 1289 1102 1111 474 1389 2900 861 1265 1391 599 998 1141 1098 991 2732 1093 978 847 934 975 1451 752 965 1035 1092 1002 1050 591 681 1297 695 882 869 796 987 1021 1000 668 676 4028 1003.2600000000 102 4028 54 53 1001.9600000000 1003.9700000000 2.0100000000 19 11040 1.0000000000 1 1 1003.2600000000 100.0000000000 53 100 1319.9245283018 False False 2729 1274 1862 2054 2518 246 495 1935 1807 643 709 232 2525 915 2272 2755 1069 772 993 1692 746 2188 276 2290 105 1626 1141 2110 1061 800 1362 2451 856 1209 826 3426 855 1286 157 2466 1616 1549 216 1963 1548 534 584 1357 553 900 1251 815 336 4029 1006.3200000000 102 4029 42 33 1005.3400000000 1007.0900000000 1.7500000000 20 9927 1.0000000000 1 1 1006.3200000000 100.0000000000 33 100 130.0606060606 False False 166 98 92 68 58 225 69 120 79 96 140 105 77 362 189 72 61 82 131 147 124 257 83 164 126 159 100 173 69 69 214 198 119 4030 1009.6200000000 102 4030 88 47 1008.4200000000 1011.6600000000 3.2400000000 21 7978 1.0000000000 1 1 1009.6200000000 100.0000000000 47 100 125.9148936170 False False 118 133 149 155 87 163 61 80 171 71 91 225 68 138 231 72 63 79 174 217 98 130 62 180 187 213 104 84 127 245 74 97 140 187 93 89 116 127 149 95 87 111 131 144 155 80 67 4031 1013.0700000000 102 4031 11 11 1012.4600000000 1013.7200000000 1.2600000000 23 6544 1.0000000000 1 1 1013.0700000000 100.0000000000 11 100 80.7272727272 False False 90 78 111 90 70 115 56 51 75 89 63 4032 1017.4100000000 102 4032 55 55 1017.2400000000 1018.4900000000 1.2500000000 24 5066 1.0000000000 1 4 1017.4100000000 4696.2287628270 55 100 25751.5818181818 False False 40245 30279 41224 29052 27715 33244 18890 7460 35733 22099 20043 10004 10604 55772 10868 33580 26364 21071 11515 15113 18763 43565 43392 27263 38447 11337 44361 25225 41380 20686 26476 25324 50950 17936 27682 39134 41608 3945 21210 18208 36717 24265 34942 13533 29458 24350 8126 11999 12506 16871 27893 35261 25533 9721 17395 4033 1030.5100000000 102 4033 39 36 1030.0100000000 1031.2500000000 1.2400000000 29 1784 0.5000000000 2 6 1030.4900000000 114.9109077230 36 100 107.8888888888 False False 100 99 127 100 137 85 126 101 115 128 139 94 184 57 156 120 161 109 80 161 78 132 55 95 90 89 86 61 108 132 101 76 62 130 96 114 4034 1034.1500000000 102 4034 57 46 1033.3800000000 1035.0800000000 1.7000000000 30 12901 1.0000000000 1 1 1034.1500000000 100.0000000000 46 100 113.5434782608 False False 105 209 116 94 122 99 78 163 116 66 195 143 99 161 103 56 87 91 142 130 122 145 137 134 73 88 92 90 66 112 85 128 97 141 67 90 115 106 109 106 232 89 211 63 69 81 4035 1044.6100000000 102 4035 43 29 1043.5900000000 1045.7500000000 2.1600000000 33 11711 1.0000000000 1 1 1044.6100000000 100.0000000000 29 100 77.5172413793 False False 66 89 55 58 67 62 81 58 83 62 109 80 60 85 108 125 65 90 60 63 71 74 75 86 81 88 104 63 80 4036 1055.3900000000 102 4036 41 32 1054.3300000000 1056.1600000000 1.8300000000 38 10505 1.0000000000 1 1 1055.3900000000 100.0000000000 32 100 98.0312500000 False False 84 106 63 82 67 77 179 63 261 123 120 73 98 57 147 102 69 75 71 61 53 70 127 93 58 107 61 88 134 101 104 163 4037 1064.0200000000 102 4037 7 7 1063.5100000000 1064.6200000000 1.1100000000 40 9275 1.0000000000 1 1 1064.0200000000 100.0000000000 7 100 72.5714285714 False False 91 68 68 78 67 70 66 4038 1068.1500000000 102 4038 43 29 1066.6400000000 1069.4000000000 2.7600000000 41 7303 1.0000000000 1 1 1068.1500000000 100.0000000000 29 100 73.3103448275 False False 103 90 87 72 62 69 81 59 106 76 77 66 62 74 65 68 77 80 63 102 67 71 55 65 65 75 55 66 68 4039 1077.5800000000 102 4039 22 15 1076.9100000000 1078.2700000000 1.3600000000 46 5934 1.0000000000 1 1 1077.5800000000 100.0000000000 15 100 85.6666666666 False False 104 66 125 64 68 119 89 109 86 68 66 60 80 99 82 4040 1084.8200000000 102 4040 54 53 1084.2300000000 1086.4900000000 2.2600000000 48 3147 4.0000000000 1 2 1084.7900000000 114.7644807934 53 100 973.0188679245 False False 1080 485 1940 787 725 1676 1216 585 876 626 1274 646 567 1566 1082 1774 696 565 1028 1350 1482 641 741 967 768 801 839 788 644 1236 759 727 695 811 1577 1876 1630 731 737 780 763 777 561 783 1628 979 1051 1088 727 799 890 542 1208 4041 1088.4300000000 102 4041 52 48 1087.5700000000 1089.4800000000 1.9100000000 48 14074 1.0000000000 1 1 1088.4300000000 100.0000000000 48 100 348.2083333333 False False 359 373 418 108 647 490 632 169 349 502 101 225 157 417 718 216 228 382 569 442 344 469 476 267 506 387 157 296 328 392 413 113 85 484 341 91 576 442 401 287 141 166 190 157 539 308 646 210 4042 1090.9000000000 102 4042 10 10 1090.5600000000 1091.1200000000 0.5600000000 50 12284 1.0000000000 1 1 1090.9000000000 100.0000000000 10 100 125.8000000000 False False 59 337 123 148 137 141 68 105 59 81 4043 1104.0700000000 102 4043 47 42 1103.2300000000 1104.4200000000 1.1900000000 56 4506 3.0000000000 1 1 1104.0700000000 100.0000000000 42 100 583.4047619047 False False 96 82 133 110 75 2727 188 1303 869 336 2168 2965 143 132 241 2026 83 98 126 733 186 87 125 147 100 70 352 196 96 846 168 110 105 970 139 1429 811 2220 527 59 1032 94 4044 1107.4300000000 102 4044 42 42 1107.0600000000 1108.7600000000 1.7000000000 58 9799 1.0000000000 1 1 1107.4300000000 100.0000000000 42 100 1490.4047619047 False False 1006 1579 6766 611 775 2138 2261 1237 457 2452 743 3519 374 2238 79 1463 1021 1234 1461 1436 446 1545 742 2080 478 1779 273 639 2585 1979 380 444 1128 581 1552 1004 1403 2622 4718 940 686 1743 4045 1110.9900000000 102 4045 50 48 1110.1600000000 1111.9200000000 1.7600000000 59 8595 2.0000000000 1 1 1110.9900000000 100.0000000000 48 100 1807.8958333333 False False 2097 1920 2709 160 92 3502 603 677 75 928 130 1133 1881 1218 202 247 2998 2554 3971 2602 933 3361 1103 3571 2745 652 1345 3524 1455 2449 180 1960 1965 2687 1748 4083 1281 2595 143 439 83 215 248 13770 2052 1113 926 454 4046 1118.5400000000 102 4046 22 19 1117.7900000000 1119.4200000000 1.6300000000 63 5852 1.0000000000 1 2 1118.3900000000 101.4906099432 19 100 166.2105263157 False False 68 75 75 62 233 67 63 827 64 117 69 126 69 66 102 597 135 203 140 4047 1128.2000000000 102 4047 11 8 1127.9000000000 1128.8300000000 0.9300000000 69 4867 1.0000000000 1 1 1128.2000000000 100.0000000000 8 100 85.5000000000 False False 77 80 97 136 94 69 52 79 4048 1131.2600000000 102 4048 52 52 1130.3000000000 1131.9300000000 1.6300000000 70 1864 2.8333333333 1 6 1131.1800000000 605.1775519896 52 100 4243.0576923076 False False 660 8031 1232 1572 10514 5309 4350 173 3758 20987 3640 3258 6643 3356 4786 10425 2454 1668 9731 1959 260 1139 815 1984 312 2753 1525 1009 11372 1646 335 2502 2589 6933 10535 1635 4869 1618 657 2104 2173 2550 563 7797 4608 5068 7595 12522 3109 3131 1251 9174 4049 1146.4300000000 102 4049 70 51 1145.9000000000 1147.5700000000 1.6700000000 72 13454 1.0000000000 1 1 1146.4300000000 100.0000000000 51 100 160.7254901960 False False 202 418 276 119 147 146 123 140 154 77 108 93 167 154 117 131 225 112 166 164 196 260 153 219 147 78 191 228 144 131 161 219 149 207 123 164 150 156 130 158 129 181 171 139 79 122 116 221 133 137 166 4050 1162.2900000000 102 4050 62 55 1161.5500000000 1162.8100000000 1.2600000000 78 4724 0.4000000000 2 5 1162.3200000000 227.6846024754 55 100 148.9090909090 False False 110 146 63 146 159 108 124 235 104 149 132 290 192 102 210 142 102 120 285 111 181 97 144 99 88 238 115 158 85 158 103 131 117 198 101 152 138 218 156 161 117 123 115 258 120 155 278 186 119 82 131 105 127 248 158 4051 1170.8100000000 102 4051 19 12 1170.2700000000 1171.6300000000 1.3600000000 81 10436 1.0000000000 1 1 1170.8100000000 100.0000000000 12 100 116.2500000000 False False 247 73 72 114 231 87 86 89 107 77 87 125 4052 1174.7100000000 102 4052 12 11 1173.9400000000 1175.1700000000 1.2300000000 84 9200 1.0000000000 1 1 1174.7100000000 100.0000000000 11 100 99.9090909090 False False 98 128 57 64 106 126 73 138 145 110 54 4053 1178.5900000000 102 4053 40 40 1178.0700000000 1179.3700000000 1.3000000000 86 3777 3.0000000000 1 2 1178.5600000000 332.0282047385 40 100 1566.1000000000 False False 2757 1662 1246 1343 479 882 2473 245 1307 665 733 380 1934 3514 3922 2427 4538 3445 202 1888 1568 2265 375 3235 358 1706 963 1820 231 645 2148 697 2487 2401 694 620 2550 1074 269 496 4054 1184.8100000000 102 4054 58 46 1182.2600000000 1185.7800000000 3.5200000000 88 5766 1.0000000000 1 1 1184.8100000000 100.0000000000 46 100 293.2608695652 False False 57 807 133 97 718 936 57 71 175 157 64 313 56 197 1377 128 162 1361 99 109 117 117 158 84 90 406 106 67 126 150 552 334 447 160 141 96 140 79 130 114 90 1041 1133 150 156 232 4055 1189.4400000000 102 4055 74 47 1187.9300000000 1190.8100000000 2.8800000000 89 15142 1.0000000000 1 1 1189.4400000000 100.0000000000 47 100 199.1276595744 False False 122 878 80 115 414 396 126 63 118 167 60 336 135 706 94 473 58 148 122 62 159 138 120 117 78 255 149 69 428 430 404 106 60 146 88 96 61 70 112 130 340 472 97 131 127 94 209 4056 1196.7600000000 102 4056 41 41 1196.1500000000 1197.4600000000 1.3100000000 91 3761 6.0000000000 1 1 1196.7600000000 100.0000000000 41 100 804.7804878048 False False 371 293 695 271 297 868 1741 166 430 376 1243 3771 393 454 183 389 1470 305 1032 297 302 376 1322 451 807 427 1547 2622 929 294 731 267 1738 251 939 192 268 658 1264 2046 520 4057 1201.5600000000 102 4057 59 48 1200.9700000000 1203.2300000000 2.2600000000 94 6954 1.0000000000 1 2 1201.7500000000 1318.2428014415 48 100 1000.4166666666 False False 623 449 4110 340 321 2436 2705 482 204 849 126 1399 124 567 4201 66 3155 436 678 518 425 1074 207 545 129 436 290 1869 150 647 154 315 2103 2497 2068 123 457 271 464 474 685 203 2829 3276 492 481 344 1223 4058 1204.1400000000 102 4058 20 17 1203.5500000000 1204.9500000000 1.4000000000 95 11010 1.0000000000 1 1 1204.1400000000 100.0000000000 17 100 230.2941176470 False False 98 262 227 197 729 115 208 60 57 242 173 182 193 149 763 144 116 4059 1207.2700000000 102 4059 67 55 1205.8600000000 1208.8300000000 2.9700000000 95 9814 1.0000000000 1 1 1207.2700000000 100.0000000000 55 100 861.4000000000 False False 295 283 4498 161 175 2707 2814 181 255 252 611 232 170 1202 513 602 4635 164 144 3325 112 325 280 131 732 265 221 371 365 98 1557 287 238 136 264 2030 2274 2449 365 139 324 397 357 189 174 595 304 538 2909 3385 134 411 513 230 1059 4060 1221.7000000000 102 4060 8 8 1221.6200000000 1221.7200000000 0.1000000000 103 8507 1.0000000000 1 1 1221.7000000000 100.0000000000 8 100 302.0000000000 False False 596 140 86 624 233 248 379 110 4061 1223.1900000000 102 4061 34 34 1222.0500000000 1223.7400000000 1.6900000000 103 6523 1.0000000000 1 1 1223.1900000000 100.0000000000 34 100 202.2352941176 False False 64 77 331 275 109 94 266 310 129 126 126 99 195 343 58 350 295 95 172 86 196 252 579 222 128 159 306 85 166 321 173 218 299 172 4062 1230.4600000000 102 4062 56 54 1229.5500000000 1231.1500000000 1.6000000000 106 4749 1.0000000000 1 1 1230.4600000000 100.0000000000 54 100 778.5925925925 False False 377 418 2684 309 297 2240 2189 144 321 192 918 248 148 1196 54 501 3254 253 217 2424 358 477 346 315 695 353 360 290 298 272 1547 364 388 295 233 1600 1885 2588 331 236 365 391 349 288 326 573 541 2240 2619 394 411 505 235 1192 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 4063 1236.1200000000 102 4063 54 54 1235.6100000000 1236.5900000000 0.9800000000 108 1612 1.0000000000 13 26 1236.1000000000 935.9800612367 54 100 4809.1481481481 False False 5429 4848 5172 4342 4892 4362 3861 5173 5395 4459 4503 3668 5329 4296 5317 5142 4552 5967 4311 4691 5192 5104 4512 5206 5128 5367 5268 5240 4193 4227 5317 5527 4621 4408 5113 5320 4816 5142 4428 5253 5258 5277 4260 4574 5235 4050 3988 4086 4376 4656 5039 5132 4689 3983 4064 1241.1000000000 102 4064 59 54 1240.5200000000 1241.8100000000 1.2900000000 110 13402 1.0000000000 1 1 1241.1000000000 100.0000000000 54 100 726.4074074074 False False 357 217 2716 350 264 1907 2204 182 327 260 734 253 204 880 104 482 3317 238 373 2625 304 347 277 306 466 382 298 359 412 212 1135 301 315 250 248 1318 1689 2267 349 290 443 377 383 275 297 506 456 2247 2404 269 433 486 313 818 4065 1248.7900000000 102 4065 55 47 1247.7900000000 1249.3000000000 1.5100000000 113 11582 1.0000000000 1 1 1248.7900000000 100.0000000000 47 100 257.8297872340 False False 64 846 178 135 483 570 89 276 178 235 198 1032 125 102 739 83 74 65 86 186 99 272 126 127 254 184 81 187 105 389 440 535 81 177 122 192 168 180 101 211 779 824 85 109 143 103 300 4066 1253.0600000000 102 4066 51 50 1252.6800000000 1253.5300000000 0.8500000000 114 4352 0.9122807017 14 57 1253.0500000000 3888.9463593977 50 100 8724.1800000000 False False 8664 6373 12283 9171 8583 8826 13344 67 6924 3788 11541 11246 8588 8242 6067 10028 192 9983 14592 10868 13002 4453 13882 8499 10544 11415 10778 10095 14802 8902 5961 12012 8111 3210 11681 9652 13114 10468 11028 3717 14046 214 3007 7484 7778 6378 11082 10076 4992 6456 4067 1259.4100000000 102 4067 55 55 1259.1000000000 1259.7100000000 0.6100000000 118 3858 2.0000000000 1 1 1259.4100000000 100.0000000000 55 100 6796.0363636363 False False 5754 6897 5324 6743 7043 5753 6107 8551 6397 7561 6796 8438 8032 5205 6502 5820 5416 7341 9985 5599 7217 5552 5700 6799 7068 7882 5605 6418 6195 7462 6328 6462 6053 7465 7019 5897 5816 7674 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291 865 137 197 228 187 141 276 214 239 229 126 220 159 171 76 135 227 261 253 343 134 4071 1286.0900000000 102 4071 36 33 1285.6200000000 1286.9600000000 1.3400000000 127 4302 0.3636363636 1 11 1285.9800000000 546.4618155690 33 100 225.3636363636 False False 143 220 821 301 398 58 208 120 102 470 76 79 441 473 59 87 167 86 110 232 468 493 76 58 71 82 94 501 517 116 78 77 155 4072 1289.9600000000 102 4072 48 48 1289.6900000000 1290.2800000000 0.5900000000 128 3946 0.8571428571 17 28 1289.9600000000 335.4493020647 48 100 786.7083333333 False False 785 517 1005 840 663 705 67 850 661 658 803 1054 488 801 802 637 914 1103 1001 1019 712 1110 924 881 917 830 916 1074 1013 570 813 638 418 785 914 986 913 739 706 1205 547 550 513 567 842 905 687 714 4073 1296.3400000000 102 4073 45 43 1295.8200000000 1297.2400000000 1.4200000000 130 2030 2.0000000000 1 1 1296.3400000000 100.0000000000 43 100 1940.2325581395 False False 1047 1313 9433 434 462 1709 4740 811 421 1149 478 10227 163 10238 2065 2468 866 3814 1104 188 1171 497 3908 219 1511 135 1004 1580 3162 256 142 270 823 272 1207 734 99 5468 5389 886 461 216 890 4074 1302.0100000000 102 4074 50 50 1301.5400000000 1302.5700000000 1.0300000000 132 4402 2.0000000000 1 1 1302.0100000000 100.0000000000 50 100 1024.7600000000 False False 708 1552 1221 665 998 684 1670 960 853 450 838 604 806 671 801 1904 267 922 749 1451 1705 545 834 486 1300 968 1585 507 1063 579 970 839 764 711 693 911 1017 682 1719 758 1011 84 628 981 1403 5461 902 780 482 2096 4075 1309.1600000000 102 4075 59 48 1308.6000000000 1309.5900000000 0.9900000000 136 1818 2.0000000000 1 1 1309.1600000000 100.0000000000 48 100 162.2916666666 False False 69 227 176 135 128 146 113 148 191 338 111 134 160 160 261 154 186 133 135 150 377 130 235 173 87 89 130 160 137 82 138 132 263 171 152 140 152 100 331 104 233 105 90 148 123 141 253 159 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 4076 1319.2000000000 102 4076 56 55 1318.8400000000 1319.6200000000 0.7800000000 140 3075 0.9473684210 3 57 1319.2300000000 17499.5210597031 55 100 29683.3818181818 False False 9060 19098 9665 37441 27320 29100 45534 112 30781 174 32790 34546 104 32335 110 33150 42471 28703 42172 43742 133 12656 37044 37115 42328 49183 36085 34921 49448 34849 30234 32017 52501 33522 20717 35607 9106 50549 19035 44500 40090 42263 30051 47972 35813 219 37520 53 41941 32714 16115 26654 41498 44877 34848 4077 1327.0100000000 102 4077 39 34 1326.5200000000 1327.6300000000 1.1100000000 144 4344 1.0000000000 1 1 1327.0100000000 100.0000000000 34 100 83.3823529411 False False 55 114 90 83 76 93 66 65 58 67 130 128 101 112 77 80 72 93 81 75 70 85 92 90 78 72 97 70 66 113 96 58 53 79 4078 1331.9500000000 102 4078 30 24 1331.2500000000 1332.5700000000 1.3200000000 146 14293 1.0000000000 1 1 1331.9500000000 100.0000000000 24 100 74.7083333333 False False 95 78 65 70 79 57 62 70 83 75 92 86 81 69 86 66 66 62 99 79 75 54 72 72 4079 1345.4800000000 102 4079 50 48 1345.1000000000 1346.0200000000 0.9200000000 153 7827 1.0000000000 2 2 1345.5400000000 100.0000000000 48 100 360.2291666666 False False 106 159 270 545 463 485 345 280 546 274 504 439 447 415 221 286 125 68 349 236 403 191 687 453 463 480 511 184 353 309 586 334 529 323 382 397 519 239 239 487 495 304 357 186 262 452 187 416 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 4080 1350.0000000000 102 4080 48 48 1349.7300000000 1350.3600000000 0.6300000000 154 4216 0.8627450980 20 51 1350.0200000000 1019.7737869163 48 100 2582.9166666666 False False 1045 2173 4008 1266 1442 3900 5774 1696 1811 360 4496 2234 11483 1035 453 10963 1316 1896 2292 4651 397 1650 1108 2597 1611 3759 1049 1772 972 1676 4058 1964 2932 1692 1029 1794 1399 3818 300 1401 451 7917 7434 1511 1900 1523 346 1626 4081 1354.5800000000 102 4081 14 10 1354.2500000000 1355.2700000000 1.0200000000 155 10893 1.0000000000 1 1 1354.5800000000 100.0000000000 10 100 76.8000000000 False False 74 108 61 111 69 78 65 77 64 61 4082 1368.3900000000 102 4082 44 39 1367.8600000000 1368.7300000000 0.8700000000 161 2879 2.0000000000 1 1 1368.3900000000 100.0000000000 39 100 130.3076923076 False False 77 161 222 81 92 119 178 66 105 202 82 265 68 336 61 125 145 102 189 121 130 66 62 120 138 90 178 62 96 74 132 73 79 325 275 128 59 92 106 4083 1373.8400000000 102 4083 50 48 1373.2700000000 1375.0600000000 1.7900000000 163 5670 0.4285714285 1 7 1373.7800000000 1694.0827001890 48 100 1030.2291666666 False False 794 1028 1040 924 961 869 1103 1320 1473 919 841 1092 2131 860 1078 2575 926 1224 804 832 1207 691 866 1199 683 690 1451 1134 718 632 673 649 1072 777 858 651 810 865 1774 1047 797 1736 1515 765 768 645 1055 929 4084 1385.1300000000 102 4084 22 19 1384.5900000000 1385.7100000000 1.1200000000 168 5659 1.0000000000 1 2 1385.2000000000 135.9787848897 19 100 77.7894736842 False False 65 85 80 65 53 81 81 119 56 74 75 75 58 144 87 63 58 104 55 f172da52-dc56-437b-a5e1-871d6803822c NA A141006 101 True False False 1 4085 1390.2000000000 102 4085 48 48 1389.9800000000 1390.5100000000 0.5300000000 171 4958 0.9655172413 25 29 1390.2400000000 135.8396810426 48 100 488.9375000000 False False 340 677 479 371 482 404 367 352 583 795 390 413 258 514 873 441 514 466 360 846 868 738 651 283 420 432 602 381 490 343 336 252 623 579 481 317 499 355 798 608 527 360 361 336 432 487 591 394 4086 1400.7600000000 102 4086 22 18 1400.3200000000 1401.3800000000 1.0600000000 178 4571 0.1538461538 4 13 1400.7600000000 156.4467615713 18 100 104.2777777777 False False 127 260 151 66 88 273 62 69 61 74 64 71 66 125 76 68 104 72 6d51580a-d60a-41ea-97d9-9466692782c4 D140626 A140018 101 True False False 1 4087 1405.7300000000 102 4087 48 48 1405.3900000000 1406.0400000000 0.6500000000 180 4928 0.8928571428 11 28 1405.7800000000 464.7583033086 48 100 976.0625000000 False False 618 1287 746 823 1019 886 1283 1293 609 678 1227 1102 1204 697 501 1626 1046 1528 1565 1115 683 1903 738 993 1146 1218 791 1686 978 1116 712 768 464 510 867 1161 840 1028 610 1505 566 946 1205 455 986 726 455 942 4088 1408.8700000000 102 4088 8 7 1408.7000000000 1409.0800000000 0.3800000000 181 3558 2.0000000000 1 1 1408.8700000000 100.0000000000 7 100 245.8571428571 False False 220 208 232 243 273 249 296 4089 1411.0800000000 102 4089 49 48 1410.8000000000 1411.3800000000 0.5800000000 182 2888 11.0000000000 1 1 1411.0800000000 100.0000000000 48 100 557.2708333333 False False 288 560 843 432 364 668 557 415 555 903 588 604 447 606 892 622 484 591 383 985 812 1044 844 410 364 626 800 489 463 369 449 336 424 627 462 460 489 405 629 621 535 464 513 206 520 591 485 525 4090 1418.4500000000 102 4090 55 55 1417.9800000000 1418.6400000000 0.6600000000 187 1829 1.0000000000 1 3 1418.4400000000 581.5572653565 55 100 2081.1454545454 False False 2252 2629 2481 1886 2150 2476 2871 2076 2194 1727 2055 672 1892 2260 2798 2152 2688 1462 539 2826 2758 2431 2369 2297 2843 773 2118 1568 2390 2043 2431 1725 2425 1458 2550 2116 2753 2638 1927 1436 2228 1997 2570 557 1988 2135 1015 2399 2640 2783 2513 1961 1960 548 2034 4091 1421.2800000000 102 4091 38 35 1421.0400000000 1421.7400000000 0.7000000000 188 7297 1.0000000000 1 1 1421.2800000000 100.0000000000 35 100 614.5428571428 False False 409 260 307 219 431 2167 200 306 100 672 2188 53 94 2722 263 639 122 179 67 402 529 390 498 407 528 185 396 2058 292 1220 136 204 156 2488 222 4092 1428.5200000000 102 4092 56 55 1428.2300000000 1428.8200000000 0.5900000000 192 4401 1.0000000000 1 1 1428.5200000000 100.0000000000 55 100 409.8363636363 False False 427 377 428 436 446 418 467 381 484 320 410 326 377 390 275 471 410 376 368 396 497 468 428 448 449 468 327 378 464 385 427 407 394 386 404 390 439 550 424 370 390 373 417 487 396 382 382 333 429 422 430 412 394 381 427 4093 1442.1200000000 102 4093 62 55 1441.5400000000 1442.6600000000 1.1200000000 196 14319 1.0000000000 1 1 1442.1200000000 100.0000000000 55 100 160.7454545454 False False 159 177 132 183 194 159 171 173 178 121 183 103 145 173 213 158 190 134 90 211 214 181 177 186 198 120 199 169 166 136 176 161 178 125 157 186 199 163 155 123 156 160 158 71 141 164 122 163 168 191 168 149 162 97 155 e1c96184-edca-44c4-bb80-68492e5bf368 NA145015 A145015 101 True False False 1 4094 1455.3800000000 102 4094 55 55 1455.1500000000 1455.6100000000 0.4600000000 202 4792 1.0000000000 6 24 1455.4000000000 1105.0309425239 55 100 2875.6363636363 False False 2791 3362 3200 3119 2987 3251 3401 2504 3183 1921 2872 1490 2451 3311 3267 3091 3876 2281 1241 3786 3638 3106 3059 3236 3540 1621 3399 2318 3267 2819 3218 2903 3227 2150 3514 2947 3658 3545 2607 2062 3191 2713 3459 1197 2950 2805 1353 2985 3661 3654 3355 2844 3108 1205 2461 4095 1462.9400000000 102 4095 47 47 1462.3200000000 1463.3100000000 0.9900000000 206 11629 1.0000000000 1 1 1462.9400000000 100.0000000000 47 100 1206.7021276595 False False 834 1776 1548 1237 1403 1348 1432 1698 1170 1615 1576 971 1383 709 1069 2399 1033 1046 1961 1555 1626 1937 939 877 1003 1875 736 1081 975 700 1117 629 769 717 790 1476 1203 1187 1448 513 1039 1359 829 1659 848 862 758 4096 1471.0500000000 102 4096 13 11 1470.7400000000 1471.5400000000 0.8000000000 210 10915 1.0000000000 1 1 1471.0500000000 100.0000000000 11 100 71.4545454545 False False 73 67 71 56 53 78 94 85 52 78 79 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 4097 1475.7400000000 102 4097 50 50 1475.4300000000 1476.4300000000 1.0000000000 211 619 0.8965517241 29 87 1475.7400000000 1269.0535605928 50 100 5870.3600000000 False False 1831 3894 3012 4532 4914 5028 2728 2750 5639 18830 3970 104 3118 3524 7696 20356 4824 63 2367 3729 2669 3918 20838 3539 9193 5368 3270 3323 7476 3154 4496 1484 4715 1153 17768 7658 5605 3163 4526 2360 17946 3663 11802 3720 4788 2476 3767 6154 16236 4381 4098 1488.9400000000 102 4098 46 38 1488.2500000000 1489.7200000000 1.4700000000 217 8819 1.0000000000 1 1 1488.9400000000 100.0000000000 38 100 91.1315789473 False False 122 245 132 77 81 61 92 64 60 96 107 62 163 77 58 81 85 97 87 68 76 106 78 88 113 55 67 100 95 63 107 90 65 84 118 65 68 110 4099 1496.6600000000 102 4099 46 35 1495.8700000000 1497.2600000000 1.3900000000 219 7355 1.0000000000 1 1 1496.6600000000 100.0000000000 35 100 91.3142857142 False False 106 107 99 75 93 75 72 71 63 65 88 75 66 128 124 119 110 85 91 85 109 59 75 74 104 74 63 76 109 97 128 103 96 136 96 4100 1501.0400000000 102 4100 61 51 1500.6100000000 1502.0100000000 1.4000000000 221 2079 2.0000000000 1 1 1501.0400000000 100.0000000000 51 100 360.2549019607 False False 160 219 1436 203 205 468 760 52 179 68 276 101 63 567 166 979 163 109 1843 181 66 173 346 101 119 339 371 275 450 200 140 106 163 457 261 760 168 116 344 228 269 98 144 249 1928 1300 144 128 368 81 283 a4b5fb11-a4b6-4d75-9860-2acf670700b9 Aspartic acid Acid (Amino) M000033 101 L- C4H7NO4 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 56-84-8 ChEBI:17053 C00049 aspartate 04c8aa50-98ba-4f4d-910e-5ce8cce70527 Aspartic acid (3TMS) A152002 101 C13H31NO4Si3 55268-53-6 True False False 1 4101 1508.1600000000 102 4101 56 48 1507.4300000000 1509.3800000000 1.9500000000 226 3608 0.6000000000 15 25 1508.0400000000 266.9573947990 48 100 450.7500000000 False False 628 551 285 693 820 71 313 433 94 530 80 342 966 311 63 1443 69 230 313 225 85 660 275 403 409 499 114 118 104 683 124 2694 420 197 544 550 267 118 307 58 511 1405 1048 67 258 824 113 321 4102 1515.3800000000 102 4102 40 26 1514.4400000000 1516.2500000000 1.8100000000 229 13040 1.0000000000 1 1 1515.3800000000 100.0000000000 26 100 94.8846153846 False False 104 92 73 77 52 86 89 124 152 57 101 122 85 109 65 66 63 127 132 153 109 73 80 73 113 90 4103 1521.8600000000 102 4103 40 39 1521.2500000000 1522.1600000000 0.9100000000 232 11702 1.0000000000 1 1 1521.8600000000 100.0000000000 39 100 139.3589743589 False False 211 97 156 148 189 97 88 170 76 63 141 177 225 220 53 168 182 102 87 119 103 178 172 177 121 113 139 131 140 156 105 119 76 218 162 123 142 221 70 79c790f8-6efc-47f0-b7ed-dfa0645bf900 Erythronic acid Acid (Hydroxy) M000454 101 C4H8O5 InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3-/m1/s1 ChEBI:37655 C01620 d38a9ed2-81ad-43c6-aeb2-9abc15999412 Erythronic acid (4TMS) A154001 101 C16H40O5Si4 True False False 1 4104 1526.3100000000 102 4104 53 53 1525.8800000000 1526.7400000000 0.8600000000 234 1344 0.9230769230 3 13 1526.2200000000 1492.9037901207 53 100 4008.5471698113 False False 2533 2300 3162 4056 4420 4533 4365 545 5563 513 4203 5783 452 4343 4562 4207 4954 5874 5402 791 2650 3657 4801 4364 6912 5165 5003 3549 3806 4082 5403 3896 4204 2614 3661 2577 5987 3808 4485 4143 4437 3752 8163 5664 720 4667 3833 4136 2957 3865 4196 4867 3868 4105 1537.4400000000 102 4105 12 10 1536.6100000000 1537.8200000000 1.2100000000 240 10294 1.0000000000 1 1 1537.4400000000 100.0000000000 10 100 72.7000000000 False False 63 176 52 55 60 73 79 52 53 64 eb7383e2-8025-4347-a7fa-758a2bed3e16 Threonic acid Acid (Hydroxy) M000078 101 L- C4H8O5 InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1 7306-96-9 ChEBI:15908 C01620 threonate 37ec4174-f358-4860-9d99-98104be33a70 Threonic acid (4TMS) A156001 101 C16H40O5Si4 38191-88-7 True False False 1 4106 1543.2200000000 102 4106 49 49 1542.8600000000 1543.4200000000 0.5600000000 244 4987 0.9743589743 3 39 1543.1900000000 1617.8824408323 49 100 5447.2244897959 False False 5464 8894 5756 4642 5424 5093 4949 6701 82 5106 7069 4803 5783 4122 5604 7420 5606 8928 5661 4627 5237 9283 5327 5477 6058 3704 4115 7317 5353 4150 4059 3304 4192 7218 4874 4542 4107 4255 4145 12987 6078 5006 4257 4666 5699 4419 4158 6648 4545 4107 1552.4500000000 102 4107 51 48 1551.8900000000 1552.9300000000 1.0400000000 248 3968 0.6666666666 1 3 1552.5000000000 414.6513866461 48 100 219.3541666666 False False 208 399 225 219 229 174 233 223 221 235 229 217 214 213 177 270 334 263 266 270 220 257 195 261 215 213 208 260 168 211 201 157 198 133 164 215 192 190 202 262 167 258 266 145 192 212 169 179 4108 1557.9400000000 102 4108 34 23 1557.0900000000 1558.5600000000 1.4700000000 250 2647 0.5000000000 3 4 1557.9000000000 100.0000000000 23 100 80.9565217391 False False 83 131 67 55 60 71 64 89 81 99 121 83 88 61 69 71 75 79 59 111 61 80 104 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 4109 1570.4200000000 102 4109 48 48 1570.1600000000 1570.8300000000 0.6700000000 256 57 0.8070175438 39 57 1570.4800000000 369.4555736905 48 100 908.1875000000 False False 382 918 563 683 576 873 979 1174 620 807 761 737 1163 820 935 1759 629 1963 1616 1010 934 1662 763 707 1053 1147 717 1987 951 748 730 621 829 733 833 998 827 813 762 1160 613 791 846 410 739 833 744 674 4110 1574.0400000000 102 4110 26 23 1573.6400000000 1574.5400000000 0.9000000000 257 8709 1.0000000000 1 1 1574.0400000000 100.0000000000 23 100 75.6956521739 False False 77 88 63 58 69 79 82 69 53 107 62 92 59 70 99 69 65 89 51 57 63 96 124 4111 1583.5500000000 102 4111 32 30 1583.1600000000 1583.8400000000 0.6800000000 262 2556 0.6764705882 26 34 1583.4800000000 298.9126061050 30 100 631.3000000000 False False 579 1140 581 889 891 191 155 311 704 1161 1547 998 731 105 860 1088 64 173 641 254 962 198 280 598 333 1208 623 1081 495 98 4112 1586.5400000000 102 4112 27 23 1585.9500000000 1587.4900000000 1.5400000000 263 11525 1.0000000000 1 1 1586.5400000000 100.0000000000 23 100 109.8695652173 False False 126 201 239 76 113 73 80 140 90 124 80 75 63 70 91 269 87 79 114 137 61 76 63 4113 1593.9700000000 102 4113 11 11 1593.7900000000 1594.2000000000 0.4100000000 269 12253 1.0000000000 1 1 1593.9700000000 100.0000000000 11 100 76.4545454545 False False 75 86 70 55 82 73 85 80 75 86 74 4114 1599.4100000000 102 4114 48 48 1599.1100000000 1599.8700000000 0.7600000000 272 3903 0.8750000000 13 16 1599.4100000000 161.5930304054 48 100 497.5625000000 False False 377 487 721 475 519 507 337 423 563 536 560 404 343 529 532 396 408 461 366 436 599 497 649 569 403 442 508 411 718 431 468 388 393 573 656 522 672 404 828 578 377 636 398 322 404 556 684 417 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 4115 1612.2400000000 102 4115 48 48 1611.8800000000 1612.6900000000 0.8100000000 276 342 0.8461538461 31 52 1612.2600000000 356.2265847323 48 100 937.5416666666 False False 211 566 1021 706 476 1267 1245 902 728 757 1221 836 2136 639 719 2144 673 522 455 1210 1391 554 1080 991 632 990 1145 579 433 296 1263 360 2884 1111 567 942 826 871 428 615 1005 1919 1759 258 826 1494 629 720 4116 1620.5100000000 102 4116 27 22 1619.9100000000 1621.2800000000 1.3700000000 278 1840 0.2500000000 14 20 1620.3200000000 135.4252564352 22 100 85.2727272727 False False 65 106 82 76 110 87 99 58 93 133 58 89 152 56 81 76 89 64 87 93 64 58 4117 1625.9600000000 102 4117 62 48 1625.3400000000 1626.4900000000 1.1500000000 281 6540 1.0000000000 1 1 1625.9600000000 100.0000000000 48 100 104.9375000000 False False 93 180 98 139 90 76 116 83 84 128 94 102 101 133 111 97 82 136 113 175 136 124 90 112 100 105 131 78 87 89 93 105 86 140 88 76 116 100 131 96 87 100 88 77 99 105 86 81 4118 1631.4600000000 102 4118 32 22 1630.3800000000 1632.1600000000 1.7800000000 284 8029 1.0000000000 1 1 1631.4600000000 100.0000000000 22 100 77.4090909090 False False 75 67 70 120 62 88 77 64 52 72 92 80 73 52 109 80 63 92 89 113 55 58 4119 1639.6300000000 102 4119 42 37 1639.0100000000 1640.0400000000 1.0300000000 287 9446 1.0000000000 1 1 1639.6300000000 100.0000000000 37 100 98.0000000000 False False 100 131 94 59 96 84 119 114 133 69 115 126 122 57 72 164 128 78 74 118 65 64 91 80 121 102 81 66 129 72 141 64 98 63 95 136 105 4120 1644.9000000000 102 4120 62 45 1644.1200000000 1645.8000000000 1.6800000000 289 834 0.8888888888 1 9 1644.8900000000 137.9521939676 45 100 237.5333333333 False False 317 347 205 140 314 227 365 200 110 91 245 244 266 127 336 390 352 346 474 55 212 100 265 194 388 115 260 146 278 290 241 56 65 119 280 150 341 339 337 294 323 396 167 59 123 4121 1649.0600000000 102 4121 23 20 1648.4500000000 1649.4800000000 1.0300000000 291 12203 1.0000000000 1 1 1649.0600000000 100.0000000000 20 100 94.0000000000 False False 195 157 62 67 72 68 126 99 95 124 74 75 69 150 73 65 100 62 68 79 4122 1653.0200000000 102 4122 37 34 1652.5000000000 1653.7800000000 1.2800000000 292 3256 2.0000000000 1 1 1653.0200000000 100.0000000000 34 100 83.3235294117 False False 67 142 107 110 53 95 97 71 88 87 111 55 117 59 62 89 71 78 85 81 111 97 71 76 61 64 70 77 73 86 124 68 66 64 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 4123 1665.0700000000 102 4123 48 48 1664.5300000000 1665.4100000000 0.8800000000 296 2415 0.8000000000 26 60 1665.0100000000 675.2303656829 48 100 1758.2500000000 False False 454 937 3478 2056 1411 2251 1469 1271 1417 1776 2061 1640 2612 1868 2062 2572 883 1111 1021 1725 2739 1282 2964 3134 1439 1262 2493 616 952 553 2980 469 3657 2407 1606 1848 2121 1483 1371 1334 1785 2539 1947 217 1508 2683 2070 862 4124 1670.8500000000 102 4124 60 44 1669.8400000000 1671.9200000000 2.0800000000 298 4275 1.0000000000 1 1 1670.8500000000 100.0000000000 44 100 101.7727272727 False False 54 124 58 114 104 95 108 117 71 102 104 132 76 143 91 144 121 131 137 118 81 89 77 116 99 138 77 89 76 134 131 78 96 67 158 119 63 111 74 77 85 93 113 93 4125 1676.8700000000 102 4125 23 20 1676.5400000000 1677.4500000000 0.9100000000 303 6496 1.0000000000 1 1 1676.8700000000 100.0000000000 20 100 65.5500000000 False False 68 69 59 56 63 54 56 90 71 56 76 75 56 79 75 61 62 51 67 67 4126 1681.2600000000 102 4126 47 38 1680.7600000000 1682.0300000000 1.2700000000 304 1773 3.0000000000 1 1 1681.2600000000 100.0000000000 38 100 78.5000000000 False False 87 186 79 62 78 85 56 64 62 94 70 81 96 80 80 84 57 88 67 55 75 82 68 81 69 88 96 69 57 83 108 98 80 63 60 64 61 70 4127 1690.0300000000 102 4127 55 47 1689.6500000000 1690.6400000000 0.9900000000 309 11388 1.0000000000 1 1 1690.0300000000 100.0000000000 47 100 219.6808510638 False False 198 268 254 240 211 206 267 199 87 243 160 250 262 224 229 278 146 279 278 207 215 196 292 188 102 269 154 209 217 327 188 214 230 284 171 243 205 219 284 144 281 272 93 220 214 214 194 4128 1698.7600000000 102 4128 56 51 1698.1000000000 1699.3300000000 1.2300000000 315 12756 1.0000000000 1 1 1698.7600000000 100.0000000000 51 100 139.2549019607 False False 228 336 432 105 79 139 120 57 134 52 104 149 117 164 73 172 136 454 103 78 162 148 86 112 148 120 109 138 122 83 123 159 228 189 174 78 129 148 147 95 69 63 86 90 137 83 99 143 161 146 95 4129 1702.3500000000 102 4129 15 14 1702.0300000000 1702.6200000000 0.5900000000 316 14056 1.0000000000 1 1 1702.3500000000 100.0000000000 14 100 91.7142857142 False False 131 80 68 71 62 60 106 93 97 109 82 71 71 183 4130 1707.7300000000 102 4130 53 53 1707.4300000000 1708.0200000000 0.5900000000 319 14734 1.0000000000 1 1 1707.7300000000 100.0000000000 53 100 909.5849056603 False False 1151 1108 1055 575 717 595 868 702 974 749 692 1203 522 1129 518 780 1075 1184 800 836 1024 845 1062 618 1159 1080 1168 1030 965 1029 970 784 1017 1114 633 986 1204 587 676 1110 1080 986 959 1111 762 912 763 895 923 780 884 1094 765 4131 1716.0400000000 102 4131 48 43 1715.3500000000 1716.6700000000 1.3200000000 322 3597 2.5000000000 2 2 1716.0400000000 100.0000000000 43 100 148.0000000000 False False 123 131 229 117 151 161 163 58 91 188 267 251 154 92 155 92 162 145 96 167 208 138 105 211 191 154 86 291 107 81 130 183 102 183 112 79 159 164 154 157 166 109 101 4132 1720.4600000000 102 4132 47 41 1720.0500000000 1720.8400000000 0.7900000000 324 3108 0.7500000000 10 12 1720.4500000000 122.1856365362 41 100 125.4634146341 False False 126 80 157 77 129 120 127 185 123 172 184 75 84 60 126 138 113 288 73 61 68 250 168 101 133 233 90 131 142 106 131 78 125 106 155 111 78 96 139 115 90 4133 1725.3600000000 102 4133 18 16 1724.8900000000 1725.7300000000 0.8400000000 327 1324 2.0000000000 1 2 1725.3600000000 110.3907780911 16 100 92.8750000000 False False 207 81 63 61 139 86 111 156 111 53 61 72 75 76 65 69 4134 1732.9100000000 102 4134 42 37 1732.6100000000 1733.4800000000 0.8700000000 329 9333 1.0000000000 1 1 1732.9100000000 100.0000000000 37 100 106.8108108108 False False 151 109 65 63 83 73 81 122 219 83 113 194 75 111 72 139 171 89 133 76 131 68 82 187 138 97 72 58 63 209 79 110 61 65 70 152 88 7a1c7e74-2392-4c09-b32b-842c27c44fbb NA176001 (classified unknown) A176001 101 C20H50O6Si5 True False False 1 4135 1736.9700000000 102 4135 48 48 1736.7400000000 1737.3800000000 0.6400000000 331 2595 1.0000000000 10 18 1736.9500000000 257.4376644012 48 100 720.0000000000 False False 887 1804 1006 667 630 607 712 809 407 642 747 685 763 592 695 812 986 876 744 315 651 870 694 796 628 703 666 833 589 722 666 837 643 531 616 684 665 596 618 784 443 725 704 1258 584 610 549 509 4136 1745.4500000000 102 4136 48 48 1745.2000000000 1745.8000000000 0.6000000000 333 9302 1.0000000000 2 2 1745.4500000000 100.0000000000 48 100 573.3333333333 False False 484 536 616 715 553 617 659 700 424 345 776 792 733 512 516 613 509 574 577 642 385 528 590 911 609 445 685 842 511 590 804 438 369 721 566 574 572 595 491 564 338 512 571 334 598 634 427 423 4137 1753.3200000000 102 4137 38 37 1752.7600000000 1753.7800000000 1.0200000000 335 12915 1.0000000000 1 1 1753.3200000000 100.0000000000 37 100 134.4864864864 False False 189 230 204 85 72 78 125 205 229 108 114 91 131 272 81 411 194 117 94 115 61 79 80 64 160 144 187 73 67 190 57 143 58 73 200 114 81 4138 1756.5600000000 102 4138 42 41 1756.0300000000 1757.1300000000 1.1000000000 337 14666 1.0000000000 1 1 1756.5600000000 100.0000000000 41 100 562.1951219512 False False 758 714 165 577 403 491 725 896 691 765 711 328 142 639 966 832 657 129 566 330 593 520 544 432 966 447 555 562 971 373 495 610 440 677 627 522 475 404 565 424 363 e38abba6-d029-42a8-9cbe-fcef81c541c3 Arabinonic acid M000994 101 C5H10O6 InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4+/m1/s1 ChEBI:20912 C00502 7cefbf18-5bcd-4687-885e-a4b058111b1a Arabinonic acid (5TMS) A179001 101 C20H50O6Si5 True False False 1 4139 1761.0200000000 102 4139 11 11 1760.5900000000 1761.3700000000 0.7800000000 338 4697 0.2500000000 4 12 1761.1000000000 116.1614650323 11 100 90.0909090909 False False 78 217 102 66 62 122 67 63 67 66 81 4140 1765.4400000000 102 4140 32 24 1764.8700000000 1765.8900000000 1.0200000000 339 6687 1.0000000000 1 1 1765.4400000000 100.0000000000 24 100 139.0833333333 False False 130 106 128 164 63 63 302 70 93 202 175 98 155 149 219 153 70 87 167 126 131 69 214 204 4141 1767.6400000000 102 4141 29 23 1766.5700000000 1768.6300000000 2.0600000000 339 7997 1.0000000000 1 1 1767.6400000000 100.0000000000 23 100 113.4782608695 False False 117 174 75 134 117 94 130 196 58 141 108 104 123 70 109 149 181 124 62 54 90 104 96 4142 1775.0300000000 102 4142 46 36 1774.2900000000 1775.7700000000 1.4800000000 340 11236 1.0000000000 1 1 1775.0300000000 100.0000000000 36 100 94.7500000000 False False 114 140 87 73 86 161 102 137 73 76 56 126 65 71 70 95 144 125 93 76 158 61 90 91 110 116 62 70 76 122 60 75 74 115 80 81 4143 1783.8600000000 102 4143 14 11 1783.0100000000 1784.4700000000 1.4600000000 342 12475 1.0000000000 1 1 1783.8600000000 100.0000000000 11 100 77.9090909090 False False 66 59 101 69 82 81 103 61 60 76 99 4144 1789.4400000000 102 4144 50 50 1789.1700000000 1790.1300000000 0.9600000000 345 2698 1.0000000000 3 6 1789.4300000000 144.8429349555 50 100 819.5600000000 False False 417 736 412 871 725 987 958 926 736 933 900 83 967 1028 1026 1051 952 57 469 866 892 665 1179 960 1068 765 830 801 1022 1008 962 494 838 449 1114 735 983 858 1017 770 960 977 815 792 921 365 845 951 992 850 4145 1800.0600000000 102 4145 8 7 1799.9400000000 1800.2200000000 0.2800000000 347 14751 1.0000000000 1 1 1800.0600000000 100.0000000000 7 100 103.2857142857 False False 74 128 97 111 86 112 115 4146 1802.4900000000 102 4146 48 48 1802.1500000000 1803.4900000000 1.3400000000 347 3012 4.0000000000 1 1 1802.4900000000 100.0000000000 48 100 2731.2916666666 False False 2250 4720 6780 2320 2639 2926 2015 2353 3213 3882 2854 2509 1774 2810 4684 2167 4456 1888 1750 1310 5148 2567 3279 3222 1436 2169 2798 2310 2442 1983 2363 1526 3672 2399 2236 2180 2538 1419 3957 2346 2432 1981 2353 3007 2249 2885 3128 1777 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 4147 1811.6000000000 102 4147 48 48 1811.3300000000 1812.5000000000 1.1700000000 348 162 0.9237288135 52 118 1811.6000000000 1023.9771017450 48 100 8049.3541666666 False False 7670 7653 7851 7216 7710 7085 7486 7789 8666 10324 7872 7104 7727 7330 12073 7819 7878 7680 7795 7878 10860 7861 8755 7812 7252 7040 7644 7693 8193 7621 7099 7614 9891 7780 8561 7673 7265 7900 10282 7860 8367 7179 7713 7769 7721 8409 8985 6964 4148 1815.5000000000 102 4148 40 39 1813.9800000000 1816.2600000000 2.2800000000 348 328 28.0000000000 1 1 1815.5000000000 100.0000000000 39 100 5371.6410256410 False False 6634 900 7182 5574 5563 5427 6724 7399 6342 5594 6654 2488 57 7178 7615 612 8053 6088 6261 5682 6661 3296 7494 4282 6529 5122 6952 3090 4608 6298 2225 6733 7160 64 6004 6489 6840 6752 4868 4149 1817.0600000000 102 4149 11 11 1816.5700000000 1817.4200000000 0.8500000000 348 10049 1.0000000000 1 1 1817.0600000000 100.0000000000 11 100 2196.1818181818 False False 167 184 7594 7785 7681 157 72 93 195 112 118 4150 1827.5000000000 102 4150 9 8 1826.9700000000 1828.0200000000 1.0500000000 352 11293 1.0000000000 1 1 1827.5000000000 100.0000000000 8 100 111.7500000000 False False 136 170 82 166 79 69 82 110 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 4151 1839.8100000000 102 4151 47 47 1839.2900000000 1840.1700000000 0.8800000000 358 1898 0.7540983606 29 61 1839.8300000000 522.3881273846 47 100 1751.7659574468 False False 1473 1704 1541 2032 2207 1743 1680 801 1619 2702 1983 2314 2063 1577 1810 1825 1807 1857 1497 1446 2351 2157 2988 1746 1725 1754 2098 1501 1889 1651 1043 1357 1489 1880 2083 1971 1373 962 1792 994 1831 2255 506 2178 2449 1130 1499 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 4152 1848.5300000000 102 4152 49 48 1848.0900000000 1849.0200000000 0.9300000000 362 2151 0.8630136986 45 73 1848.4500000000 262.3323681814 48 100 797.0833333333 False False 1131 2701 1144 455 364 517 331 581 285 941 394 315 758 827 791 636 5344 984 463 592 1253 571 572 668 475 402 661 949 176 1192 404 1089 1105 399 472 613 538 380 1116 603 621 682 357 836 489 699 800 584 4153 1854.7000000000 102 4153 49 48 1854.3000000000 1855.0800000000 0.7800000000 365 2292 2.2500000000 4 4 1854.6700000000 100.0000000000 48 100 604.5833333333 False False 527 1187 453 719 719 656 672 801 401 303 883 703 772 529 361 885 211 825 784 293 295 947 625 700 704 717 576 692 616 501 802 573 250 684 528 754 600 728 224 786 185 695 862 534 621 552 266 319 4154 1857.9700000000 102 4154 23 19 1857.1200000000 1858.5000000000 1.3800000000 365 1894 1.0000000000 1 1 1857.9700000000 100.0000000000 19 100 358.6315789473 False False 134 456 850 85 330 122 81 3137 93 259 103 108 228 308 181 54 95 129 61 4155 1866.2900000000 102 4155 68 48 1865.4100000000 1867.3200000000 1.9100000000 370 3841 2.0000000000 1 1 1866.2900000000 100.0000000000 48 100 182.1041666666 False False 139 236 241 138 155 267 194 220 96 208 241 164 221 198 257 147 181 222 183 183 186 231 195 396 111 130 179 196 140 145 167 73 193 188 148 184 214 191 72 168 67 114 119 201 316 259 165 102 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 4156 1874.7300000000 102 4156 48 48 1874.3600000000 1875.0300000000 0.6700000000 372 733 0.8484848484 18 33 1874.6900000000 406.2859582352 48 100 1164.0833333333 False False 1747 3727 1700 659 564 779 585 878 370 1027 745 538 908 864 984 882 5968 3332 720 697 1402 780 782 1422 591 755 914 2906 470 1541 690 1476 1496 667 706 863 713 624 1221 840 748 993 572 1587 720 938 1034 751 4157 1895.4000000000 102 4157 54 47 1894.8100000000 1895.9700000000 1.1600000000 380 582 1.0000000000 2 2 1895.4200000000 100.0000000000 47 100 148.2553191489 False False 238 408 182 58 79 108 68 108 126 80 62 129 89 133 118 818 413 93 73 156 101 100 153 80 98 116 371 63 177 91 199 194 110 77 87 92 70 170 138 105 111 77 249 79 102 132 87 4158 1900.7100000000 102 4158 122 55 1898.9300000000 1902.1400000000 3.2100000000 382 10628 1.0000000000 1 1 1900.7100000000 100.0000000000 55 100 129.2545454545 False False 150 252 129 158 120 108 120 93 152 135 137 161 95 144 109 112 122 134 102 161 121 118 106 123 235 139 117 111 158 81 114 163 85 112 140 129 143 96 119 139 153 151 139 113 175 104 97 80 149 162 113 136 114 80 100 4159 1907.9900000000 102 4159 55 48 1907.3900000000 1908.6400000000 1.2500000000 385 13713 1.0000000000 1 1 1907.9900000000 100.0000000000 48 100 175.2083333333 False False 402 959 497 115 79 107 123 136 126 98 104 117 160 108 72 164 904 108 134 143 74 132 101 127 121 156 70 140 87 285 105 517 70 101 128 133 112 153 64 114 64 136 90 326 70 96 61 121 4160 1912.5800000000 102 4160 44 42 1911.9000000000 1913.2300000000 1.3300000000 386 5316 2.0000000000 1 1 1912.5800000000 100.0000000000 42 100 254.9285714285 False False 75 220 266 262 122 171 304 359 316 159 144 330 376 565 449 263 188 386 179 394 64 234 126 384 134 276 246 376 289 242 97 222 96 367 396 171 206 352 206 340 281 74 4161 1916.5200000000 102 4161 30 28 1916.1200000000 1916.8800000000 0.7600000000 387 2721 3.5000000000 1 4 1916.3700000000 1070.1556546615 28 100 1512.9285714285 False False 4822 9997 2237 165 1173 193 477 674 3076 142 230 114 1288 1062 105 991 1511 3671 142 4573 97 1238 78 819 56 2898 228 305 79a3773a-2d31-4e93-810d-9f040895a4ab NA A194006 101 True False False 1 4162 1929.8700000000 102 4162 47 47 1929.4500000000 1930.2700000000 0.8200000000 391 3215 0.8571428571 20 21 1929.7900000000 110.7594084211 47 100 379.1914893617 False False 231 485 226 350 437 355 375 247 338 531 418 331 418 470 431 391 284 358 345 544 441 399 462 452 356 359 392 361 401 324 356 180 377 309 474 366 441 248 349 405 364 428 475 356 499 326 357 4163 1939.8600000000 102 4163 48 48 1939.1000000000 1940.5100000000 1.4100000000 397 1482 48.0000000000 1 1 1939.8600000000 100.0000000000 48 100 6047.1666666666 False False 8345 11463 7988 4603 5683 5706 7359 9430 2879 2259 7038 5646 7731 4017 2127 10048 7880 9808 9331 10091 2199 10649 3159 6736 7061 8440 3740 10749 4252 6574 4515 6829 1895 3908 4569 7243 4334 8666 1842 8955 1411 5200 5752 6260 6581 3657 1409 4247 4164 1945.3800000000 102 4164 61 52 1942.8700000000 1946.6000000000 3.7300000000 399 395 11.0000000000 1 1 1945.3800000000 100.0000000000 52 100 1243.3461538461 False False 5488 13202 3024 385 264 416 969 97 1216 421 687 90 803 289 797 708 337 429 216 257 4730 479 285 850 1264 520 1907 316 749 121 1281 508 4063 574 4448 840 102 382 909 460 1007 701 141 428 80 804 244 4512 642 357 504 351 4165 1955.1400000000 102 4165 62 45 1954.1800000000 1956.1100000000 1.9300000000 400 11335 1.0000000000 1 1 1955.1400000000 100.0000000000 45 100 103.7555555555 False False 60 79 83 78 69 99 84 76 338 94 65 87 79 79 93 62 108 469 78 100 163 76 87 81 91 79 84 77 86 79 98 166 96 90 91 109 102 114 58 76 87 90 82 92 135 4166 1961.9200000000 102 4166 48 48 1961.3900000000 1962.2200000000 0.8300000000 403 4823 0.6000000000 1 5 1961.9200000000 423.8068107399 48 100 728.5625000000 False False 1370 2222 2118 429 503 674 614 1391 366 503 889 673 700 384 515 574 1697 924 530 536 506 1201 443 989 575 690 440 1302 518 790 505 920 454 552 445 657 505 766 447 637 291 427 562 825 671 569 342 330 ef258448-bb27-433e-84f8-8891061b9358 Galactonic acid Acid (Hexonic) M000596 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1 576-36-3 ChEBI:16534 C00880 galactonate fd9fb30f-5f8d-486c-815c-90749331bb20 Galactonic acid (6TMS) A199002 101 C24H60O7Si6 True False False 1 4167 1977.1400000000 102 4167 48 48 1976.8900000000 1977.6000000000 0.7100000000 407 128 0.8800000000 18 50 1977.1600000000 522.8109546690 48 100 1132.6041666666 False False 916 1688 1085 1075 1082 1209 1084 1126 946 1312 1269 1146 1365 1106 1210 1477 1013 1172 1088 588 1420 1457 1404 1399 988 983 1389 1278 1105 908 950 695 1206 1115 1060 1210 1197 947 1166 1306 749 1176 1266 914 1032 1209 1004 875 4168 1986.6200000000 102 4168 53 42 1985.5800000000 1987.4400000000 1.8600000000 411 696 2.0000000000 1 1 1986.6200000000 100.0000000000 42 100 124.8809523809 False False 137 274 114 108 101 104 135 167 86 112 101 105 139 54 174 99 189 172 250 59 186 92 146 120 183 84 153 78 142 96 161 84 93 134 80 91 140 85 103 127 111 76 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 4169 1997.4100000000 102 4169 47 47 1997.0200000000 1997.8800000000 0.8600000000 413 453 0.8606557377 11 122 1997.3900000000 3672.0667511267 47 100 15863.8510638298 False False 27998 40016 10397 13075 13912 18522 20553 6112 12941 21807 15457 15687 11195 13782 17051 36139 19086 16178 3279 16054 25948 12992 22025 10156 15427 12455 22646 15161 16663 12461 15281 14281 8684 11984 13757 12200 12253 14169 18110 6700 13420 18562 24775 14562 12315 10581 8792 4170 2026.4400000000 102 4170 57 50 2025.7100000000 2026.9700000000 1.2600000000 423 6165 1.0000000000 1 1 2026.4400000000 100.0000000000 50 100 239.8800000000 False False 166 291 273 236 240 263 237 269 168 236 237 55 179 282 218 255 235 209 253 229 153 289 329 981 251 207 271 260 224 225 149 216 174 189 264 154 208 230 232 285 273 74 235 185 293 163 241 243 259 206 4171 2043.5600000000 102 4171 32 23 2042.7200000000 2044.3500000000 1.6300000000 429 8203 1.0000000000 1 1 2043.5600000000 100.0000000000 23 100 81.9130434782 False False 99 82 75 127 66 125 58 59 56 60 51 127 113 64 82 86 67 57 75 89 113 89 64 4172 2070.7500000000 102 4172 49 48 2070.3100000000 2071.3000000000 0.9900000000 438 2804 0.8369565217 54 92 2070.8100000000 279.8705819521 48 100 633.7500000000 False False 574 1108 666 658 612 628 748 696 519 580 669 608 699 696 491 878 625 693 739 786 402 808 622 797 598 667 708 703 661 485 613 549 382 574 628 665 609 633 486 877 365 618 633 579 631 545 397 512 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 4173 2078.5200000000 102 4173 48 48 2077.9400000000 2078.9800000000 1.0400000000 441 3994 0.8066298342 56 181 2078.5000000000 1728.9541839132 48 100 6531.0416666666 False False 3665 7878 3677 6047 6218 6278 8657 7546 6041 5962 5922 7163 8200 6963 4970 9529 3386 8381 8751 9743 5119 8586 6159 7960 8535 7966 6396 10830 6360 4456 6352 3297 4858 5413 7218 7930 7212 6529 4783 9339 3317 6665 6335 3333 6110 6289 4137 7029 4174 2089.5500000000 102 4174 56 48 2088.7800000000 2090.1700000000 1.3900000000 445 901 2.0000000000 1 1 2089.5500000000 100.0000000000 48 100 255.1875000000 False False 328 919 364 285 245 274 309 283 159 213 301 270 193 237 242 172 522 243 200 123 237 300 248 256 213 178 198 255 189 225 283 246 218 207 240 225 286 160 186 244 191 259 317 145 228 227 202 204 4175 2096.8700000000 102 4175 67 50 2096.0300000000 2097.7800000000 1.7500000000 446 5382 4.0000000000 1 1 2096.8700000000 100.0000000000 50 100 170.7800000000 False False 233 295 176 192 167 116 173 153 167 191 202 69 192 203 178 79 207 88 212 152 178 141 181 224 233 163 180 191 183 173 158 203 138 211 151 112 202 174 180 130 200 219 84 177 156 198 111 172 132 139 4176 2113.4300000000 102 4176 7 7 2113.3300000000 2113.9700000000 0.6400000000 451 5525 1.0000000000 1 1 2113.4300000000 100.0000000000 7 100 62.8571428571 False False 63 59 62 65 57 59 75 4177 2130.2100000000 102 4177 49 48 2129.7700000000 2130.8600000000 1.0900000000 456 2679 39.0000000000 1 1 2130.2100000000 100.0000000000 48 100 273.3541666666 False False 288 264 318 283 266 266 267 294 262 261 304 290 291 248 255 263 329 272 300 317 248 322 261 315 225 266 291 327 248 213 269 289 246 242 290 301 304 290 261 314 182 276 238 228 277 286 225 249 4178 2136.8400000000 102 4178 48 48 2136.2400000000 2137.3200000000 1.0800000000 457 1624 0.9180327868 36 61 2136.8000000000 299.6926662964 48 100 14098.7708333333 False False 15033 9499 14519 15486 14757 15253 14657 14888 14999 14227 14843 14459 14156 14283 15023 12916 12941 13957 13340 11883 14909 13657 14647 13442 13932 14588 13667 13886 14278 13343 14320 14939 13804 14405 15299 15177 15691 14953 14445 13231 9204 14429 13787 13105 16227 14551 14553 13153 4179 2151.3500000000 102 4179 84 45 2149.9100000000 2152.5500000000 2.6400000000 462 10220 1.0000000000 1 1 2151.3500000000 100.0000000000 45 100 101.9333333333 False False 96 211 124 119 76 75 129 76 73 70 80 109 128 93 77 138 99 137 100 154 75 115 146 142 86 123 94 139 94 101 99 75 65 106 101 95 87 123 70 79 94 92 64 78 80 4180 2165.3200000000 102 4180 60 44 2164.3100000000 2166.5000000000 2.1900000000 466 5758 1.0000000000 2 2 2165.4700000000 104.6109504959 44 100 98.4318181818 False False 60 67 128 76 111 97 70 74 77 79 83 113 97 187 130 129 93 110 76 52 83 121 83 68 94 141 109 66 156 79 87 196 130 90 138 82 123 56 72 95 57 73 102 121 4181 2200.0000000000 102 4181 73 54 2198.6700000000 2200.8200000000 2.1500000000 475 12768 1.0000000000 1 1 2200.0000000000 100.0000000000 54 100 98.9814814814 False False 88 119 107 105 105 113 102 116 71 97 79 79 115 93 78 95 126 89 117 102 81 107 103 128 96 89 100 94 78 73 97 81 123 121 113 88 88 113 117 99 99 77 110 76 75 90 104 111 113 112 98 118 112 65 4182 2206.7900000000 102 4182 58 35 2205.5400000000 2208.0400000000 2.5000000000 476 13918 1.0000000000 1 1 2206.7900000000 100.0000000000 35 100 122.5142857142 False False 115 72 177 138 127 139 76 58 110 104 139 104 188 158 70 179 124 93 152 132 150 142 115 177 138 143 120 135 122 54 69 57 119 148 144 4183 2216.3300000000 102 4183 67 48 2215.0000000000 2217.6000000000 2.6000000000 477 15078 1.0000000000 1 1 2216.3300000000 100.0000000000 48 100 122.5208333333 False False 141 233 118 107 111 70 142 141 115 128 126 130 167 101 105 119 218 154 122 167 66 163 110 160 108 117 115 162 103 67 96 179 102 115 113 135 112 94 77 174 84 118 80 95 134 105 70 112 4184 2223.4000000000 102 4184 9 9 2223.0400000000 2223.5700000000 0.5300000000 478 4436 1.0000000000 1 1 2223.4000000000 100.0000000000 9 100 69.5555555555 False False 68 55 68 65 84 89 65 73 59 4096305e-227b-4c61-950f-5e1837169053 NA A225003 101 True False False 1 4185 2243.3800000000 102 4185 48 48 2242.7700000000 2244.0100000000 1.2400000000 483 3304 0.9158878504 87 107 2243.3900000000 222.8775217365 48 100 974.0416666666 False False 893 1803 1291 824 900 876 1002 1178 729 1170 1000 835 896 915 1082 1395 1325 1093 1184 1156 1131 1365 1043 984 600 1044 988 855 931 768 836 732 846 1007 867 911 786 921 926 1054 546 661 861 814 972 986 1027 745 4186 2248.2200000000 102 4186 24 23 2247.6100000000 2249.0100000000 1.4000000000 485 7718 1.0000000000 1 1 2248.2200000000 100.0000000000 23 100 113.9130434782 False False 113 122 75 85 97 55 76 144 79 135 144 80 59 152 89 195 145 111 134 60 193 143 134 4187 2263.0500000000 102 4187 22 20 2262.6800000000 2263.5700000000 0.8900000000 490 9046 1.0000000000 1 1 2263.0500000000 100.0000000000 20 100 74.6000000000 False False 93 86 60 97 60 74 88 84 81 73 67 60 77 60 82 70 68 76 76 60 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 4188 2278.1500000000 102 4188 50 49 2277.4100000000 2278.5600000000 1.1500000000 492 1494 0.8173913043 36 115 2278.2100000000 2003.0268467672 49 100 11836.5510204082 False False 10555 11540 12223 11080 11993 11856 12514 12839 11264 12886 12826 12276 13395 12020 10155 13649 13195 12810 12823 13657 11039 13962 12611 13677 11150 13021 12846 14201 12413 10045 13075 10440 11196 12643 12557 12535 12143 12653 11119 12626 7482 84 12368 12578 9333 12778 12163 10725 10972 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 4189 2283.7900000000 102 4189 48 48 2283.2000000000 2284.5400000000 1.3400000000 493 2494 0.6338028169 49 71 2283.7700000000 272.7505619742 48 100 826.6875000000 False False 623 1221 649 784 912 923 886 880 750 814 932 857 878 761 659 1178 831 965 973 1063 638 978 752 1162 710 945 950 875 890 507 829 625 633 744 761 706 961 776 663 1050 321 921 933 545 930 907 661 769 4190 2293.7600000000 102 4190 53 40 2292.7700000000 2294.3900000000 1.6200000000 499 3875 5.0000000000 1 1 2293.7600000000 100.0000000000 40 100 142.8750000000 False False 116 256 120 138 133 130 153 139 163 137 138 162 193 191 160 215 167 151 135 119 179 148 183 76 96 125 106 139 145 162 163 112 204 80 139 76 136 108 97 125 4191 2300.8700000000 102 4191 12 12 2300.5100000000 2301.0000000000 0.4900000000 500 14465 0.6666666666 1 3 2300.8700000000 111.1652182811 12 100 77.5000000000 False False 65 58 86 75 89 87 86 78 113 68 71 54 4192 2301.7100000000 102 4192 7 7 2301.3100000000 2301.7900000000 0.4800000000 500 7197 1.0000000000 1 1 2301.7100000000 100.0000000000 7 100 73.7142857142 False False 80 65 72 82 58 74 85 4193 2326.4300000000 102 4193 57 43 2325.5200000000 2327.3100000000 1.7900000000 505 8 2.6666666666 1 3 2326.5200000000 262.5260740184 43 100 213.4186046511 False False 307 220 80 92 251 112 581 352 258 151 681 97 383 263 107 97 468 71 103 76 170 201 158 528 114 264 71 253 155 539 107 108 90 90 97 81 60 198 233 113 143 566 88 4194 2342.3400000000 102 4194 33 26 2341.2500000000 2343.0800000000 1.8300000000 512 9755 1.0000000000 1 1 2342.3400000000 100.0000000000 26 100 74.4615384615 False False 91 55 85 76 63 60 63 62 86 76 77 73 87 80 75 100 76 61 63 68 91 89 73 69 74 63 bdba1211-1afe-4cf4-8ed6-509bff3a2b57 NA A237001 101 True False False 1 4195 2351.9500000000 102 4195 48 48 2351.5000000000 2352.4100000000 0.9100000000 514 3635 0.7884615384 32 52 2352.0200000000 234.7007270825 48 100 637.7083333333 False False 1119 2238 1941 436 588 486 608 540 567 413 690 463 447 438 234 536 1713 615 559 687 548 738 585 874 340 558 544 658 366 868 416 993 493 329 421 463 511 427 543 535 320 593 533 952 298 635 398 353 4196 2400.9100000000 102 4196 61 41 2400.0000000000 2402.0500000000 2.0500000000 525 4438 0.5000000000 3 4 2400.9200000000 100.0378067577 41 100 93.4146341463 False False 189 104 77 60 85 95 84 63 79 93 99 142 92 60 141 98 129 104 144 60 127 93 94 94 115 56 139 92 95 69 66 55 95 72 78 117 65 79 96 68 67 4197 2548.0800000000 102 4197 48 43 2547.2300000000 2548.7500000000 1.5200000000 555 14048 1.0000000000 1 1 2548.0800000000 100.0000000000 43 100 178.2790697674 False False 76 150 128 243 197 235 117 214 155 183 102 181 208 236 277 175 128 202 312 175 137 140 168 210 244 183 70 161 179 207 178 155 136 182 186 206 94 138 165 209 192 275 157 4198 2601.8700000000 102 4198 31 25 2600.5400000000 2602.7400000000 2.2000000000 566 15068 1.0000000000 1 1 2601.8700000000 100.0000000000 25 100 68.3600000000 False False 56 69 65 70 60 72 76 92 68 76 53 73 83 67 60 70 61 56 82 69 83 61 68 62 57 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 4199 2616.6600000000 102 4199 48 48 2615.9800000000 2617.0900000000 1.1100000000 569 1103 0.9310344827 31 87 2616.6300000000 1633.5901153586 48 100 11905.5416666667 False False 11310 10006 11530 10654 13569 11508 10634 11430 14385 14746 10375 85 13184 11348 12436 16071 10753 10986 11491 10955 11527 14315 11418 13701 11224 11205 10675 12602 11495 14219 10468 13179 11904 15191 13184 11406 11429 11198 11168 15823 10954 10779 11618 11241 13383 11254 15135 12315 4200 2620.6200000000 102 4200 47 44 2619.1700000000 2622.4700000000 3.3000000000 569 1186 12.0000000000 1 1 2620.6200000000 100.0000000000 44 100 9149.0909090909 False False 3204 5173 2672 10313 5336 8676 11147 12235 12610 9064 9264 10825 7818 15145 9771 2345 10819 10490 10856 12295 10556 10913 12091 3956 8700 7640 10462 11665 9580 3191 14017 9614 4853 11152 4546 12816 14577 11226 11168 6161 8405 4327 13871 7015 4201 2626.6200000000 102 4201 16 13 2625.8000000000 2627.2800000000 1.4800000000 571 7530 1.0000000000 2 2 2627.0000000000 100.0000000000 13 100 1294.3846153846 False False 15792 53 97 106 84 74 120 118 62 89 71 96 65 4202 2649.1800000000 102 4202 56 34 2647.6800000000 2650.6200000000 2.9400000000 578 9030 1.0000000000 1 1 2649.1800000000 100.0000000000 34 100 81.8529411764 False False 68 65 78 65 120 98 74 75 114 73 57 101 102 66 92 60 62 112 97 85 96 123 77 81 68 69 91 60 64 66 75 79 76 94 4203 2657.2600000000 102 4203 63 47 2656.2300000000 2658.0400000000 1.8100000000 580 3415 2.6666666666 2 3 2657.3000000000 100.4521352266 47 100 151.7021276595 False False 204 239 180 107 168 160 206 159 96 105 163 186 138 66 159 165 207 190 154 216 146 153 99 133 130 162 99 162 114 137 201 188 133 90 119 172 107 148 111 154 173 140 151 241 140 144 115 4204 2684.6400000000 102 4204 17 14 2683.9100000000 2685.6200000000 1.7100000000 588 12095 1.0000000000 1 1 2684.6400000000 100.0000000000 14 100 66.2142857142 False False 79 73 69 59 53 55 59 70 72 51 66 69 82 70 4205 2697.6800000000 102 4205 55 46 2696.9500000000 2698.5700000000 1.6200000000 593 4865 2.0000000000 1 1 2697.6800000000 100.0000000000 46 100 232.2391304347 False False 61 92 128 118 170 205 247 404 195 281 258 227 259 221 314 274 158 358 284 257 187 356 148 252 200 271 234 343 149 148 164 300 314 209 276 243 268 310 282 159 100 198 326 242 303 190 4206 2720.3200000000 102 4206 67 49 2718.9500000000 2721.4100000000 2.4600000000 598 972 0.3571428571 3 14 2719.9000000000 268.1945077159 49 100 131.6734693877 False False 102 229 72 129 141 164 145 138 129 141 155 142 108 160 75 184 98 146 112 161 119 174 159 158 202 119 120 140 115 116 93 98 110 104 119 164 147 110 96 179 78 58 158 142 67 164 141 120 151 4207 2731.4500000000 102 4207 57 37 2730.5100000000 2732.4700000000 1.9600000000 600 4852 1.0000000000 1 1 2731.4500000000 100.0000000000 37 100 97.2972972972 False False 88 177 75 58 91 102 94 98 55 128 105 124 56 97 116 99 139 101 155 57 86 115 85 107 108 98 93 93 63 91 106 100 152 80 70 69 69 4208 2737.9500000000 102 4208 42 29 2736.7000000000 2739.1400000000 2.4400000000 601 8517 1.0000000000 1 1 2737.9500000000 100.0000000000 29 100 95.2413793103 False False 97 233 66 93 91 101 104 56 83 123 105 160 60 113 63 72 106 66 86 138 55 103 73 95 128 66 61 67 98 4209 2786.4100000000 102 4209 79 55 2784.8200000000 2787.3200000000 2.5000000000 615 9807 1.0000000000 1 1 2786.4100000000 100.0000000000 55 100 115.9818181818 False False 138 82 161 165 68 110 95 61 112 140 97 90 68 123 63 137 140 85 163 116 61 149 122 81 126 146 142 103 164 166 115 151 126 90 83 114 116 158 124 104 141 102 144 105 107 179 85 81 89 113 129 138 111 134 66 4210 2799.1100000000 102 4210 60 55 2798.3900000000 2799.5500000000 1.1600000000 617 11212 1.0000000000 1 1 2799.1100000000 100.0000000000 55 100 611.7272727272 False False 538 410 773 684 446 688 680 146 924 653 516 713 243 1064 118 784 825 392 1071 389 416 750 726 520 714 714 965 606 974 490 368 714 923 563 221 759 621 753 467 426 666 566 923 482 619 802 508 96 508 612 185 931 1044 641 315 4211 2932.0100000000 102 4211 51 41 2931.0700000000 2933.0000000000 1.9300000000 649 12235 1.0000000000 1 1 2932.0100000000 100.0000000000 41 100 109.1707317073 False False 82 136 140 76 151 97 145 60 88 92 71 116 88 129 161 104 160 74 153 72 152 93 105 157 99 100 88 112 130 100 118 78 130 102 89 66 92 138 101 156 75 4212 3071.7600000000 102 4212 51 38 3070.6500000000 3072.9400000000 2.2900000000 670 2115 0.0975609756 15 41 3071.9000000000 196.8467375227 38 100 104.9736842105 False False 114 206 153 58 129 75 134 74 122 67 110 67 104 81 176 98 84 123 71 118 94 187 97 79 103 87 139 84 119 79 69 97 111 73 88 123 94 102 4213 3323.6600000000 102 4213 61 45 3322.6400000000 3324.8200000000 2.1800000000 754 15201 1.0000000000 1 1 3323.6600000000 100.0000000000 45 100 134.9333333333 False False 134 177 234 111 91 190 138 218 74 80 137 134 163 86 221 112 182 142 131 278 85 170 80 111 64 117 150 97 67 83 135 132 84 163 188 162 240 72 125 107 84 65 193 122 143 4214 955.0000000000 103 4214 8 7 954.6900000000 955.4500000000 0.7600000000 1 6074 1.0000000000 1 1 955.0000000000 100.0000000000 7 100 12900.7142857143 False False 490 32823 100 35150 83 97 21562 4215 956.4000000000 103 4215 28 28 955.7700000000 957.1600000000 1.3900000000 1 4809 0.8125000000 1 16 956.3600000000 6032.9531215143 28 100 28325.2142857143 False False 35690 5965 38381 10883 32655 36486 34754 16983 27576 36386 39163 24282 30695 40032 30185 31269 35963 34593 14700 6570 35718 32199 35085 26789 61 34169 27146 38728 4216 958.3500000000 103 4216 19 19 957.4900000000 958.7200000000 1.2300000000 3 5811 0.8571428571 1 14 958.3600000000 10948.7615483153 19 100 23414.0000000000 False False 33716 1863 14182 32685 4211 39057 39862 29602 31230 8332 37612 27051 13096 35618 38203 32581 14655 1830 9480 4217 969.1800000000 103 4217 52 44 968.7600000000 970.2100000000 1.4500000000 8 9134 1.0000000000 1 1 969.1800000000 100.0000000000 44 100 139.4090909090 False False 153 69 58 166 155 94 177 126 152 142 193 136 142 170 77 268 160 156 125 164 179 133 152 127 77 113 184 127 139 73 82 78 152 141 194 180 103 184 143 109 172 132 148 129 4218 971.5200000000 103 4218 55 51 971.2000000000 972.1900000000 0.9900000000 8 1984 2.0000000000 1 1 971.5200000000 100.0000000000 51 100 431.5686274509 False False 89 220 223 101 92 285 90 308 2033 364 227 95 396 161 91 221 91 98 1786 67 72 169 6356 135 64 120 319 142 87 110 346 2214 117 66 56 1088 225 72 165 201 108 260 419 184 64 113 112 1216 123 123 126 4219 974.7900000000 103 4219 57 55 974.1100000000 975.8800000000 1.7700000000 9 11594 1.0000000000 1 1 974.7900000000 100.0000000000 55 100 344.8909090909 False False 386 252 220 346 375 224 267 367 455 509 243 414 459 396 424 323 303 308 358 304 421 395 404 397 283 420 406 359 535 248 315 453 425 286 418 247 347 169 364 272 419 398 466 242 299 324 282 236 205 294 279 448 443 251 286 4220 979.2200000000 103 4220 105 55 977.7800000000 983.1500000000 5.3700000000 9 12952 1.0000000000 1 1 979.2200000000 100.0000000000 55 100 839.8545454545 False False 662 837 766 842 1354 1036 417 1163 596 1657 671 826 831 615 1191 566 470 1087 1119 487 1488 525 822 1383 624 685 995 762 552 1083 267 654 1022 1031 1575 1122 478 837 695 917 594 641 614 699 1214 1286 582 1031 342 324 1389 887 692 791 396 4221 984.3200000000 103 4221 9 9 984.0100000000 984.7200000000 0.7100000000 9 14557 1.0000000000 1 1 984.3200000000 100.0000000000 9 100 246.1111111111 False False 1671 56 76 60 72 61 71 57 91 4222 988.5500000000 103 4222 55 55 988.2200000000 989.4200000000 1.2000000000 11 5116 9.0000000000 1 1 988.5500000000 100.0000000000 55 100 416.4909090909 False False 530 633 270 625 359 352 259 233 418 403 305 562 251 498 630 551 359 454 428 228 717 505 404 422 311 613 669 619 370 271 241 520 596 518 362 383 553 286 358 439 516 481 338 365 509 302 338 224 192 199 610 353 428 384 163 4223 994.6400000000 103 4223 14 11 994.3400000000 995.3400000000 1.0000000000 16 6521 1.0000000000 1 1 994.6400000000 100.0000000000 11 100 67.3636363636 False False 63 62 76 67 67 51 80 97 60 65 53 4224 999.8300000000 103 4224 60 52 999.0200000000 1000.6900000000 1.6700000000 17 4655 0.3333333333 2 6 999.5200000000 251.8200503295 52 100 154.7115384615 False False 126 94 137 129 128 154 192 252 115 227 174 95 188 142 299 159 129 142 80 397 342 78 169 163 101 106 121 149 318 155 138 103 113 107 188 129 101 108 105 104 95 116 89 330 114 249 114 103 227 103 146 102 4225 1003.0600000000 103 4225 38 36 1002.1800000000 1003.8500000000 1.6700000000 19 10513 1.0000000000 1 1 1003.0600000000 100.0000000000 36 100 165.6111111111 False False 255 145 196 197 289 152 157 117 273 170 291 74 110 159 235 188 72 160 86 213 82 126 246 101 185 333 78 104 253 134 135 213 126 131 55 121 4226 1014.3000000000 103 4226 17 17 1013.9800000000 1014.8000000000 0.8200000000 24 11875 1.0000000000 1 1 1014.3000000000 100.0000000000 17 100 108.8823529411 False False 80 161 80 132 155 151 81 101 61 65 94 92 104 163 177 71 83 4227 1017.4100000000 103 4227 55 55 1017.1800000000 1018.4300000000 1.2500000000 24 5066 1.0000000000 2 4 1017.4100000000 517.4119894257 55 100 2876.8727272727 False False 4653 3374 4727 3235 3019 3573 1968 754 4095 2699 2154 1048 1109 6300 1064 3811 2788 2209 1312 1488 2060 5046 5019 3097 4372 1204 4978 2722 4636 2428 3101 2910 5733 1930 3035 4439 4729 428 2397 2010 4160 2869 3948 1406 3321 2732 811 1202 1229 1813 3029 4130 2919 1038 1967 4228 1030.5200000000 103 4228 55 55 1030.1600000000 1031.4100000000 1.2500000000 29 1782 0.8636363636 10 22 1030.4300000000 222.0616696942 55 100 587.8909090909 False False 664 701 239 973 618 266 381 874 375 309 492 742 795 764 945 940 485 648 378 423 1215 435 410 627 200 949 867 1039 277 696 483 937 611 803 505 345 748 322 252 615 549 538 254 584 727 203 880 796 506 343 910 228 502 364 602 4229 1033.8900000000 103 4229 42 42 1033.3300000000 1034.2800000000 0.9500000000 30 5078 1.0000000000 1 1 1033.8900000000 100.0000000000 42 100 134.3333333333 False False 176 113 137 140 85 127 160 169 126 120 105 129 139 115 85 147 112 169 143 129 149 130 182 110 176 120 65 141 155 133 195 139 135 143 155 149 111 132 150 101 134 111 4230 1044.9200000000 103 4230 41 33 1044.1200000000 1046.5000000000 2.3800000000 33 6853 1.0000000000 1 1 1044.9200000000 100.0000000000 33 100 106.0303030303 False False 58 130 68 77 72 84 81 146 175 199 139 207 61 75 71 142 125 84 65 141 166 101 100 111 73 112 77 104 111 93 97 67 87 4231 1058.2700000000 103 4231 59 55 1057.7100000000 1059.2000000000 1.4900000000 38 7976 1.0000000000 1 1 1058.2700000000 100.0000000000 55 100 264.7636363636 False False 307 267 143 349 400 148 169 282 307 289 244 318 354 245 265 277 117 344 93 91 292 293 383 357 270 296 340 328 309 280 232 316 288 329 314 200 212 56 269 367 352 341 394 347 311 192 176 268 61 89 200 401 298 233 159 4232 1064.3100000000 103 4232 45 45 1063.2200000000 1065.4200000000 2.2000000000 40 9443 0.3333333333 2 6 1064.2600000000 376.2842341497 45 100 241.1777777777 False False 245 273 307 251 202 134 172 379 184 168 186 207 276 426 186 248 215 324 190 401 309 308 233 238 96 285 276 304 242 106 147 170 298 235 287 236 410 255 126 275 183 184 237 338 101 4233 1078.5600000000 103 4233 70 51 1077.7200000000 1079.4600000000 1.7400000000 46 12461 1.0000000000 1 1 1078.5600000000 100.0000000000 51 100 239.5882352941 False False 256 297 333 243 314 219 399 195 217 308 274 247 229 289 66 103 225 224 277 326 212 319 95 285 255 237 227 228 166 242 280 243 282 232 191 205 246 143 248 187 374 265 241 188 163 258 265 258 233 158 252 4234 1084.8300000000 103 4234 53 53 1084.3400000000 1086.2000000000 1.8600000000 48 3142 0.9545454545 3 22 1084.8000000000 1655.2565749710 53 100 8403.1132075471 False False 8692 5051 15262 6934 6258 14450 10742 4628 7399 5298 10930 5308 4462 13495 9743 14931 5793 5272 9205 10769 9553 5979 6129 9250 6694 6742 7384 7211 5577 11317 6814 7064 5650 6754 14157 15276 16129 6582 6386 6754 7039 6948 5410 6342 13164 8344 8594 9340 6692 7252 8247 4942 11027 4235 1088.5200000000 103 4235 59 54 1087.6300000000 1090.6100000000 2.9800000000 48 4684 1.6000000000 1 5 1088.5100000000 1578.1732558079 54 100 2976.6296296296 False False 3080 4252 71 4703 4623 550 424 5066 4570 5521 854 4497 3967 1449 423 2117 735 4979 5398 434 1973 3664 4158 4862 2612 3902 4440 3253 3916 4652 950 3686 3316 4921 4691 870 423 3697 4536 3280 3487 3615 5193 3861 1758 1521 347 624 505 3782 2845 2439 4701 545 4236 1104.2100000000 103 4236 49 42 1103.5400000000 1104.7500000000 1.2100000000 56 4503 3.0000000000 1 1 1104.2100000000 100.0000000000 42 100 407.9285714285 False False 65 112 94 118 78 60 1836 215 854 650 208 1361 1804 89 99 157 1300 107 71 118 681 141 160 117 79 93 233 172 96 102 660 113 109 80 581 94 949 469 1394 573 705 136 4237 1107.5500000000 103 4237 43 38 1106.8900000000 1108.8600000000 1.9700000000 58 7497 1.0000000000 1 1 1107.5500000000 100.0000000000 38 100 221.6842105263 False False 130 206 858 87 59 353 386 129 64 364 141 382 325 187 117 150 142 245 116 175 91 362 87 251 60 343 255 178 86 170 122 56 235 491 539 101 90 291 4238 1111.5200000000 103 4238 46 38 1110.2400000000 1113.0300000000 2.7900000000 59 8948 1.0000000000 1 1 1111.5200000000 100.0000000000 38 100 368.7105263157 False False 284 719 231 364 449 597 78 121 58 290 620 84 401 313 548 100 432 411 190 462 359 110 154 446 316 304 242 272 353 203 573 611 349 196 1929 229 116 497 4239 1118.3500000000 103 4239 43 31 1117.2700000000 1119.6300000000 2.3600000000 63 10022 1.0000000000 1 1 1118.3500000000 100.0000000000 31 100 159.0000000000 False False 122 55 202 163 90 247 77 111 81 159 793 108 78 105 75 103 53 73 94 387 61 74 77 538 237 92 122 192 100 165 95 4240 1127.1400000000 103 4240 20 16 1126.7100000000 1127.5700000000 0.8600000000 68 11387 1.0000000000 1 1 1127.1400000000 100.0000000000 16 100 119.1250000000 False False 161 76 63 190 172 163 75 120 85 101 84 99 127 145 178 67 4241 1128.5000000000 103 4241 11 10 1127.9600000000 1128.7300000000 0.7700000000 69 10031 1.0000000000 2 2 1128.6500000000 100.0000000000 10 100 179.5000000000 False False 164 94 289 352 135 268 66 211 92 124 0f3d1985-dba7-4525-92f5-cef822a2a08f NA114002 (classified unknown) A114002 101 True False False 1 4242 1131.1800000000 103 4242 57 55 1130.3000000000 1132.4400000000 2.1400000000 70 1857 0.6785714285 4 28 1131.1400000000 35258.8397342795 55 100 11554.6727272727 False False 1413 194 22510 2924 4234 30917 14804 12328 453 12056 58447 10573 8619 20119 10261 14545 31343 6942 5194 27701 5661 67 98 2909 1693 5286 164 7885 4047 2387 31150 4747 321 7103 7550 21423 32454 4955 14328 4294 1571 5566 6279 7044 1212 24478 12753 14847 21059 35195 4694 10079 8668 3274 24689 4243 1145.8000000000 103 4243 49 49 1145.5000000000 1146.4000000000 0.9000000000 72 4667 6.0000000000 1 1 1145.8000000000 100.0000000000 49 100 300.3469387755 False False 206 434 227 337 343 312 285 275 118 433 314 301 315 449 384 282 71 176 323 409 231 355 378 360 249 380 383 356 303 351 236 354 197 345 296 375 250 295 282 383 413 272 230 186 156 280 282 266 279 4244 1152.3500000000 103 4244 47 42 1151.7600000000 1153.6600000000 1.9000000000 74 3031 1.0000000000 1 1 1152.3500000000 100.0000000000 42 100 176.7857142857 False False 368 741 155 111 94 103 61 97 97 105 67 107 94 1715 111 146 122 98 127 125 98 102 92 118 134 119 222 73 325 146 113 119 125 88 92 141 73 238 83 108 81 91 4245 1162.0000000000 103 4245 20 15 1161.2400000000 1162.6000000000 1.3600000000 78 6744 1.0000000000 1 1 1162.0000000000 100.0000000000 15 100 72.5333333333 False False 75 111 63 64 59 69 67 82 76 75 76 60 93 61 57 4246 1168.8400000000 103 4246 31 25 1167.9500000000 1169.4300000000 1.4800000000 80 4545 1.0000000000 1 2 1168.6800000000 101.7283866173 25 100 94.6800000000 False False 69 81 55 117 110 197 84 67 109 82 56 81 68 121 133 136 92 65 119 83 96 70 88 127 61 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline 9605bd7c-d569-4828-ad7f-6ed100146953 Proline (1TMS) A117006 101 C8H17NO2Si True False False 1 4247 1178.5800000000 103 4247 40 40 1178.1000000000 1179.3400000000 1.2400000000 86 3774 0.8275862068 1 29 1178.6000000000 17000.7911805802 40 100 122960.7250000000 False False 225962 132082 97096 100492 44172 77578 183040 28049 100748 55792 61068 37314 144920 273662 297807 189183 344644 266656 29258 144060 112284 168826 35374 249978 37562 124331 76479 151485 24448 56260 162651 63194 187575 177790 57676 52901 192240 83054 29695 41043 4248 1180.2300000000 103 4248 8 8 1179.9800000000 1180.7000000000 0.7200000000 87 10729 1.0000000000 1 1 1180.2300000000 100.0000000000 8 100 46610.8750000000 False False 338631 5273 5206 6034 2657 5894 4709 4483 4249 1188.2500000000 103 4249 8 8 1187.6300000000 1188.5700000000 0.9400000000 89 13622 1.0000000000 1 1 1188.2500000000 100.0000000000 8 100 74.5000000000 False False 108 70 92 62 60 75 74 55 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 4250 1196.8200000000 103 4250 41 41 1196.2100000000 1197.5200000000 1.3100000000 91 3758 0.6923076923 11 26 1196.7900000000 698.8767009961 41 100 1846.6341463414 False False 963 745 1734 696 651 1975 3852 456 959 922 2835 8628 1018 1046 620 920 3330 737 2266 747 735 917 2865 1070 1827 940 3486 6056 2013 624 1600 626 4129 671 2064 483 655 1284 2780 4578 1209 4251 1200.1600000000 103 4251 13 11 1199.9400000000 1200.7500000000 0.8100000000 93 5688 1.0000000000 1 1 1200.1600000000 100.0000000000 11 100 82.6363636363 False False 110 72 73 71 60 64 66 100 112 102 79 4252 1201.9400000000 103 4252 17 14 1201.2400000000 1202.5300000000 1.2900000000 94 6954 1.0000000000 2 2 1201.7500000000 100.0000000000 14 100 189.7142857142 False False 68 356 182 216 115 327 276 54 144 160 153 128 227 250 4253 1205.2700000000 103 4253 64 45 1204.3600000000 1207.3300000000 2.9700000000 95 8798 1.0000000000 1 1 1205.2700000000 100.0000000000 45 100 200.8222222222 False False 111 137 724 213 79 374 369 167 140 121 90 246 167 662 115 61 425 262 134 85 113 215 237 208 92 145 160 133 156 104 279 288 368 93 112 76 156 78 84 185 348 355 217 66 87 4254 1208.9800000000 103 4254 30 17 1208.0700000000 1209.7900000000 1.7200000000 95 10200 1.0000000000 1 1 1208.9800000000 100.0000000000 17 100 148.8823529411 False False 109 390 177 92 120 156 129 136 174 92 57 210 143 136 96 109 205 4255 1217.1600000000 103 4255 52 45 1216.2500000000 1217.8100000000 1.5600000000 100 11558 1.0000000000 1 1 1217.1600000000 100.0000000000 45 100 107.1111111111 False False 90 187 68 87 171 136 91 137 105 107 56 140 129 76 177 119 102 97 70 110 156 100 95 74 141 105 95 76 72 138 112 130 145 93 87 75 62 80 92 89 142 89 83 131 103 4256 1223.4800000000 103 4256 63 50 1222.6100000000 1224.2200000000 1.6100000000 103 12769 1.0000000000 1 1 1223.4800000000 100.0000000000 50 100 156.8600000000 False False 131 198 92 128 100 151 79 118 115 350 137 142 143 97 199 350 137 112 160 104 89 288 154 196 169 134 135 229 180 138 114 65 87 277 178 132 107 107 95 313 133 281 93 172 121 88 121 175 243 186 4257 1229.2800000000 103 4257 10 9 1228.8400000000 1229.5800000000 0.7400000000 105 13946 1.0000000000 1 1 1229.2800000000 100.0000000000 9 100 71.1111111111 False False 60 77 76 65 62 94 63 85 58 4258 1230.3100000000 103 4258 9 9 1229.9600000000 1230.6700000000 0.7100000000 106 14193 1.0000000000 1 1 1230.3100000000 100.0000000000 9 100 82.0000000000 False False 68 128 57 70 62 133 65 58 97 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 4259 1236.1000000000 103 4259 54 54 1235.5700000000 1236.6400000000 1.0700000000 108 1612 1.0000000000 3 26 1236.1000000000 8394.6206825441 54 100 43199.9259259259 False False 50037 42784 48355 38876 44348 37190 33525 47394 50615 39352 40697 32861 46937 38549 47378 42668 40319 54067 36758 42748 48089 48459 41336 49433 47036 48535 48155 47481 37986 37489 47003 50474 43081 39909 44459 46551 41373 45742 40475 48251 47368 48519 39020 40369 46689 35728 35144 35269 36918 41121 46445 46753 44173 32505 4260 1242.0000000000 103 4260 62 42 1241.1300000000 1243.0500000000 1.9200000000 110 6438 1.0000000000 1 1 1242.0000000000 100.0000000000 42 100 193.6666666666 False False 235 517 503 102 113 303 254 80 95 218 404 65 73 386 345 153 115 231 86 110 99 261 95 197 72 240 179 231 378 316 124 105 99 127 133 311 322 68 77 116 67 129 4261 1248.6500000000 103 4261 37 34 1248.1500000000 1249.2800000000 1.1300000000 113 7747 1.0000000000 1 1 1248.6500000000 100.0000000000 34 100 115.9411764705 False False 146 105 109 84 110 120 149 79 112 111 89 74 128 139 157 61 88 130 178 169 93 77 153 78 119 123 103 159 160 149 84 67 103 136 4262 1253.0400000000 103 4262 49 49 1252.4400000000 1253.5300000000 1.0900000000 114 4352 0.9122807017 3 57 1253.0500000000 16186.4979601064 49 100 37111.2448979592 False False 35418 23414 51783 39935 34101 36850 56943 28255 16159 47151 46329 32818 35909 26074 39141 455 42706 61355 46719 55967 18999 57782 35853 43494 49219 44643 41690 62310 38780 26156 49090 32422 12747 48223 41300 57217 44347 46107 15851 59172 197 12691 29890 30709 26708 47565 41139 20424 26244 8dfdfcd7-1ed2-4373-845e-054f5ad00089 Glycerol Polyol (Triol) M000053 101 no C3H8O3 InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 56-81-5 C00116 glycerol 63f6a968-adf6-4473-a616-56660f46a73c Glycerol (3TMS) A129003 101 C12H32O3Si3 6787-10-6 True False False 1 4263 1260.1000000000 103 4263 54 54 1259.3300000000 1260.5300000000 1.2000000000 118 9069 1.0000000000 2 4 1260.0800000000 837.7621119359 54 100 11827.2407407407 False False 11284 22082 10209 11377 12111 13222 4740 13340 6237 17113 6247 4779 13714 5325 11254 12896 8174 7859 13350 5840 15024 14747 8985 31939 7765 11438 18746 15345 14112 12410 9383 16774 7402 9253 14457 20610 11184 19374 8537 11372 10555 17881 5731 12323 6412 8432 4538 12461 14795 10845 13984 10260 8725 11719 4264 1262.8500000000 103 4264 10 10 1262.5600000000 1263.0100000000 0.4500000000 118 12134 1.0000000000 1 1 1262.8500000000 100.0000000000 10 100 843.0000000000 False False 1193 2416 102 799 675 178 126 1296 240 1405 7c6a2ded-5e15-4dfb-bf48-f9d231169779 Piperidine-2-carboxylic acid Acid (N-heterocycle) M000528 101 (S)- C6H11NO2 InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 3105-95-1 ChEBI:30913 C00408 81bd4d37-ca97-4111-978a-375494f74699 Piperidine-2-carboxylic acid (1TMS) A127012 101 C9H19NO2Si True False False 1 4265 1272.3800000000 103 4265 56 55 1271.9000000000 1273.4900000000 1.5900000000 121 6486 0.6250000000 2 8 1272.1600000000 1688.3560602330 55 100 2099.1454545454 False False 1308 2570 2836 2489 2358 2197 2810 389 3301 447 1311 691 316 2746 263 2003 2148 1365 883 3940 308 3836 6220 3490 4608 692 3743 1459 1668 3088 3790 1689 3392 2202 2028 3168 2158 704 4154 2256 3039 1589 3688 630 3012 439 648 396 1413 1840 1911 2355 1529 688 1252 4266 1278.6000000000 103 4266 143 47 1276.9900000000 1280.1100000000 3.1200000000 125 5411 1.0000000000 1 1 1278.6000000000 100.0000000000 47 100 117.0425531914 False False 87 153 73 125 153 108 112 102 74 220 104 116 187 113 162 118 136 116 155 77 99 178 145 94 158 133 101 103 98 131 107 64 103 100 120 127 139 66 124 121 100 101 99 94 103 86 116 4267 1286.0500000000 103 4267 17 17 1285.6700000000 1286.4200000000 0.7500000000 127 4302 0.3636363636 3 11 1285.9800000000 266.3468777830 17 100 168.0000000000 False False 80 443 154 159 67 82 231 193 161 96 103 233 215 53 260 251 75 4268 1289.9400000000 103 4268 52 52 1289.1800000000 1290.5600000000 1.3800000000 128 3946 0.8571428571 19 28 1289.9600000000 247.3948422026 52 100 561.6538461538 False False 555 1088 410 726 593 516 483 73 645 89 493 525 614 818 387 577 603 434 695 807 670 742 543 820 656 649 668 610 674 824 735 439 626 495 312 607 716 730 656 512 492 848 102 445 66 392 370 405 652 624 504 491 4269 1296.1700000000 103 4269 52 48 1294.6600000000 1296.9100000000 2.2500000000 130 2022 4.0000000000 1 1 1296.1700000000 100.0000000000 48 100 2665.2291666666 False False 1721 1616 14032 695 980 3118 8126 1410 940 123 1738 659 14886 314 177 13961 2664 3083 1554 5891 109 1581 316 1351 789 6022 335 1739 323 1397 2470 4727 472 379 443 1351 520 2281 112 1206 59 8718 8605 1947 915 291 110 1675 4270 1301.7800000000 103 4270 68 50 1299.8200000000 1302.6100000000 2.7900000000 132 11337 1.0000000000 1 1 1301.7800000000 100.0000000000 50 100 529.8400000000 False False 445 867 792 236 412 373 1022 604 413 244 454 254 521 190 216 1095 120 517 456 700 963 266 437 215 546 481 881 211 548 249 503 518 473 264 305 270 581 267 1011 228 440 60 247 609 792 3416 388 260 130 1002 37e8fffb-70da-4399-b724-476bd8715ef0 Succinic acid Acid (Dicarboxylic) M000074 101 C4H6O4 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) 110-15-6 ChEBI:15741 C00042 succinate 1f4c55c2-6f41-4b79-b994-aacdf9d87c19 Succinic acid (2TMS) A134001 101 C10H22O4Si2 40309-57-7 True False False 1 4271 1309.2400000000 103 4271 48 48 1308.9200000000 1309.8100000000 0.8900000000 136 1808 0.7500000000 19 24 1309.2200000000 129.2362955065 48 100 375.9791666666 False False 307 497 366 290 292 348 236 303 392 886 263 333 238 351 703 280 496 328 235 324 997 254 437 377 205 231 449 330 307 217 255 213 689 396 354 227 305 193 887 256 597 254 246 351 275 303 619 355 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 4272 1319.2300000000 103 4272 54 54 1318.9000000000 1319.6800000000 0.7800000000 140 3075 0.9473684210 2 57 1319.2300000000 17506.2738462659 54 100 30337.0185185185 False False 9175 19039 10081 37716 27368 29231 46320 103 30164 163 33135 34408 80 32577 78 33516 42070 27992 42406 43782 119 12574 37445 37498 41906 49031 36172 34631 50209 35470 30702 32246 53010 33380 20588 35059 8936 50461 19099 44525 40127 42661 30168 48036 36245 221 38263 42592 32705 15740 27081 41660 45047 35188 4273 1335.7400000000 103 4273 81 54 1335.0900000000 1336.4400000000 1.3500000000 147 15211 1.0000000000 1 1 1335.7400000000 100.0000000000 54 100 119.7222222222 False False 64 112 66 91 122 87 108 212 71 217 60 125 165 79 195 119 103 97 125 306 90 93 109 74 117 156 92 87 70 85 127 84 86 100 122 124 82 181 103 67 115 103 124 175 186 77 207 111 74 362 93 101 96 68 4274 1345.1600000000 103 4274 54 47 1344.4400000000 1345.6100000000 1.1700000000 153 3515 2.0000000000 1 1 1345.1600000000 100.0000000000 47 100 195.4255319148 False False 75 102 216 203 201 150 173 196 357 178 213 129 264 312 122 62 159 162 136 428 173 288 157 194 194 208 194 191 78 199 120 337 171 203 185 203 108 375 198 370 128 133 85 168 185 325 177 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 4275 1350.0500000000 103 4275 48 48 1349.8400000000 1350.2900000000 0.4500000000 154 4216 0.8627450980 11 51 1350.0200000000 2072.2164903489 48 100 5133.0000000000 False False 2147 4482 8020 2558 2820 7809 11708 3381 3605 858 8824 4291 22217 2077 953 21308 2548 3770 4540 9444 912 3232 2287 5327 3424 7455 2159 3515 2019 3343 8020 3814 5782 3505 2139 3523 2844 7521 696 2937 1031 15024 14541 3059 3619 2958 773 3565 09ec5004-e0f7-4325-b392-59a264daf51f Homoserine Acid (Amino) M000019 101 L- C4H9NO3 InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 672-15-1 ChEBI:15699 C00263 homoserine b8d69363-e1bb-4871-a2f9-26f219e40238 Homoserine (2TMS) A137002 101 C10H25NO3Si2 True False False 1 4276 1354.9200000000 103 4276 55 54 1354.3900000000 1355.2700000000 0.8800000000 155 7888 1.0000000000 1 2 1354.9100000000 147.3680901938 54 100 753.6296296296 False False 1695 2938 2507 752 594 585 415 135 566 102 517 624 108 589 231 640 333 634 613 351 3156 655 475 404 998 686 860 884 410 444 673 608 588 974 634 1138 614 593 584 801 725 385 672 593 102 501 286 749 393 2405 658 673 991 455 4277 1364.3700000000 103 4277 62 48 1363.8400000000 1364.8400000000 1.0000000000 159 9208 1.0000000000 1 1 1364.3700000000 100.0000000000 48 100 243.2708333333 False False 237 464 220 282 217 216 205 264 211 257 220 210 292 209 248 326 307 253 222 199 291 203 265 235 261 204 260 293 248 271 217 218 147 184 294 235 250 172 308 284 246 260 237 237 182 228 189 199 a740a769-d4df-406c-9771-a8916684f667 Alanine, 3-cyano- Acid (Amino) M000466 101 L- C4H6N2O2 InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 6232-19-5 ChEBI:16934 C02512 6f2e852b-153f-42ae-b3be-77899515bfc5 Alanine, 3-cyano- (2TMS) A138005 101 C10H22N2O2Si2 True False False 1 4278 1368.6100000000 103 4278 58 50 1368.0500000000 1369.7500000000 1.7000000000 161 2867 0.4000000000 5 10 1368.4500000000 1691.4992469448 50 100 547.3000000000 False False 182 352 1171 447 532 777 891 83 290 510 133 1117 134 486 1760 367 1828 163 148 114 638 692 114 128 486 1084 594 715 427 152 325 497 822 411 997 297 316 465 423 677 74 315 387 65 1691 1410 401 290 483 504 d93291ea-9f25-4953-bb98-254f84dc9bae Threonic acid-1,4-lactone Acid (Hydroxy, lactone) M000595 101 D- C4H6O4 InChI=1S/C4H6O4/c5-2-1-8-4(7)3(2)6/h2-3,5-6H,1H2/t2-,3+/m1/s1 threonic acid-1,4-lactone 6bab0d9b-7ba4-4e29-b05e-25893805aabc Threonic acid-1,4-lactone (2TMS) A140005 101 C10H22O4Si2 55220-79-6 True False False 1 4279 1373.7200000000 103 4279 44 44 1373.4600000000 1374.0100000000 0.5500000000 163 5672 1.0000000000 1 5 1373.7000000000 700.4318250140 44 100 1239.6590909090 False False 1083 1422 985 1151 1184 1229 1144 1762 2005 1184 1074 1386 1199 1453 1227 1715 1074 1163 1689 965 1186 1551 878 878 1864 1489 938 809 853 810 1368 1154 1077 891 996 1111 2416 1366 1109 1063 1099 903 1415 1227 4280 1378.6100000000 103 4280 30 27 1377.8500000000 1379.1300000000 1.2800000000 165 13455 1.0000000000 1 1 1378.6100000000 100.0000000000 27 100 103.7777777777 False False 94 176 72 86 116 111 141 106 59 192 94 72 82 125 68 75 76 141 69 107 100 80 134 76 77 187 86 4281 1381.9000000000 103 4281 18 14 1381.1600000000 1382.2300000000 1.0700000000 166 14656 1.0000000000 1 1 1381.9000000000 100.0000000000 14 100 92.2857142857 False False 73 61 91 99 105 120 81 103 74 68 94 123 81 119 f172da52-dc56-437b-a5e1-871d6803822c NA A141006 101 True False False 1 4282 1390.2600000000 103 4282 48 48 1389.9200000000 1390.4700000000 0.5500000000 171 4958 0.9655172413 5 29 1390.2400000000 755.8546303967 48 100 2728.9791666666 False False 1918 3456 2745 2004 2386 2196 1953 1830 3369 4619 2083 2208 1631 3181 5179 2275 2918 2514 1826 4727 4892 4815 3303 1811 2160 2276 3510 1930 2700 1915 1889 1586 3239 3331 2634 1860 2609 1961 4426 3343 2956 1884 1968 1894 2423 2797 3720 2141 4283 1394.9800000000 103 4283 55 44 1394.2300000000 1395.4400000000 1.2100000000 174 8396 1.0000000000 1 1 1394.9800000000 100.0000000000 44 100 102.0681818181 False False 117 234 69 91 105 89 106 75 80 95 110 101 109 136 140 108 89 128 145 119 125 114 88 93 115 97 83 110 83 69 77 138 102 94 71 76 94 114 88 91 64 104 80 75 766ab945-523e-40f3-8124-59aae45f476a Butanoic acid, 2,4-dihydroxy- Acid (Hydroxy) M000730 101 C4H8O4 InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8) b76373c6-6f8d-4d61-aeb8-3ce9dc890dc5 Butanoic acid, 2,4-dihydroxy- (3TMS) A143004 101 C13H32O4Si3 55191-52-1 True False False 1 4284 1400.9500000000 103 4284 48 48 1400.6600000000 1401.0900000000 0.4300000000 178 4572 1.0000000000 1 3 1400.9200000000 600.9903789841 48 100 3392.6875000000 False False 6665 13349 7104 2172 2707 2391 2680 2740 1967 2725 2687 1725 2893 2150 2298 4068 13762 3831 3094 4091 2510 3921 2336 3167 2375 3286 2368 3377 1934 3950 1910 5583 2041 2328 2196 2675 1998 2396 2315 3113 1513 2627 2813 6820 2496 2080 1682 1940 6d51580a-d60a-41ea-97d9-9466692782c4 D140626 A140018 101 True False False 1 4285 1405.7800000000 103 4285 48 48 1405.5100000000 1406.0800000000 0.5700000000 180 4928 0.8928571428 6 28 1405.7800000000 940.6776445003 48 100 1968.3541666666 False False 1219 2561 1568 1680 1938 1978 2568 2629 1328 1396 2562 2261 2403 1460 1019 3051 2072 3173 2999 2282 1385 3934 1577 2058 2115 2491 1593 3169 1979 2153 1454 1503 1008 1093 1609 2256 1738 2072 1181 3013 1127 1948 2470 1018 2058 1575 874 1883 011c13a9-2e87-47ba-8bfc-b4b403574ae9 D141181 A141013 101 True False False 1 4286 1411.1200000000 103 4286 48 48 1410.9600000000 1411.3200000000 0.3600000000 182 2886 0.9259259259 5 27 1411.1000000000 1973.4890143724 48 100 5392.4583333333 False False 2993 5219 6762 3610 4229 5754 5317 4110 6183 6981 5650 5841 4498 5775 7137 5905 4865 5404 3867 10430 7615 8566 6937 4084 3891 6155 7453 4363 4712 3780 5042 4066 6501 6331 4455 4202 5246 4624 5788 5780 5015 4618 4945 2563 5177 6233 4966 5200 4287 1418.9600000000 103 4287 78 55 1418.1900000000 1421.2700000000 3.0800000000 187 13811 1.0000000000 1 1 1418.9600000000 100.0000000000 55 100 377.2181818181 False False 281 351 335 414 204 195 367 243 164 215 260 1320 232 269 274 188 295 344 1033 393 308 245 331 234 360 1713 324 620 233 180 297 341 328 158 289 211 307 173 119 325 231 136 248 1284 224 268 508 284 321 379 395 186 227 1425 158 c3a81166-85f4-4d25-8fb9-714897037227 Erythronic acid-1,4-lactone Acid (Hydroxy, lactone) M000597 101 C4H6O4 InChI=1S/C4H6O4/c5-2-1-8-4(7)3(2)6/h2-3,5-6H,1H2/t2-,3-/m1/s1 ChEBI:290972 2071ecff-1836-4f50-aec5-2399593cd3f1 Erythronic acid-1,4-lactone (2TMS) A144008 101 C10H22O4Si2 55220-75-2 True False False 1 4288 1428.7700000000 103 4288 55 55 1428.1800000000 1428.9400000000 0.7600000000 192 9057 0.5000000000 1 4 1428.7300000000 352.4894081487 55 100 583.8181818181 False False 652 494 533 588 605 654 615 414 809 415 679 668 533 586 85 665 516 610 806 530 694 690 618 548 586 949 569 614 607 410 420 771 632 524 466 355 569 788 610 534 472 545 532 1266 626 650 605 60 505 457 643 510 488 794 546 4289 1439.0000000000 103 4289 50 40 1438.2400000000 1439.4500000000 1.2100000000 195 6112 1.0000000000 1 1 1439.0000000000 100.0000000000 40 100 173.1750000000 False False 87 262 1387 51 112 217 247 69 74 122 81 216 91 252 274 115 98 74 77 224 108 68 86 73 119 158 243 299 59 149 88 62 57 61 51 423 239 250 86 118 4290 1442.9200000000 103 4290 59 41 1442.1500000000 1443.6300000000 1.4800000000 196 7493 1.0000000000 1 1 1442.9200000000 100.0000000000 41 100 86.6829268292 False False 134 159 87 87 86 102 63 61 53 61 100 78 68 82 72 74 128 78 72 121 86 60 113 107 80 78 83 119 109 98 63 58 86 85 93 60 101 73 71 108 57 4291 1453.2600000000 103 4291 52 52 1452.9200000000 1453.4700000000 0.5500000000 201 7649 1.0000000000 1 3 1453.2600000000 764.1167648375 52 100 1751.3269230769 False False 1184 3887 1765 2108 1773 1876 1782 140 1498 110 936 2121 1651 1729 1766 2269 2179 2397 91 2016 2436 1427 1162 2593 1825 2245 2008 1212 1688 2648 2367 1793 1328 1183 1311 2267 1999 2169 1749 1813 1504 2614 2147 136 1606 1880 1640 1602 1472 1968 2026 1973 4292 1461.0800000000 103 4292 22 21 1460.5600000000 1461.3900000000 0.8300000000 206 9025 1.0000000000 1 1 1461.0800000000 100.0000000000 21 100 1793.7142857142 False False 1137 229 1033 2450 847 1812 913 3317 967 2199 2063 2044 2075 2129 2509 2660 263 1771 2092 2418 2740 4293 1462.8100000000 103 4293 53 53 1462.3700000000 1463.2500000000 0.8800000000 206 10589 1.0000000000 1 1 1462.8100000000 100.0000000000 53 100 3822.4905660377 False False 3192 5630 4829 4243 3438 5368 4067 115 4899 107 3328 4374 81 5582 3629 5858 3170 4288 7755 135 3243 4697 4956 3170 4312 5618 3706 4004 3305 4984 3660 4106 3478 2898 3573 2783 3274 3553 3201 4747 4109 3484 7863 5090 167 2094 4482 4887 3582 4851 3259 4227 3141 4294 1464.7800000000 103 4294 8 8 1464.5600000000 1465.1300000000 0.5700000000 208 11785 1.0000000000 1 1 1464.7800000000 100.0000000000 8 100 164.5000000000 False False 54 242 121 59 372 162 71 235 4295 1470.4900000000 103 4295 57 44 1469.9200000000 1471.4200000000 1.5000000000 210 13297 1.0000000000 1 1 1470.4900000000 100.0000000000 44 100 133.4772727272 False False 129 223 137 137 156 60 189 72 65 166 72 168 104 57 155 174 245 135 231 88 258 81 153 145 177 89 201 88 150 119 112 106 121 179 87 173 57 210 123 93 71 146 103 68 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 4296 1475.7400000000 103 4296 51 50 1475.2000000000 1476.4300000000 1.2300000000 211 619 0.8965517241 18 87 1475.7400000000 1713.8099097412 50 100 8133.9200000000 False False 2550 5573 4155 6276 7011 7201 3854 3667 7906 25712 5372 110 4346 4943 10483 28305 6832 78 3301 5226 3573 5225 28544 4982 12512 7759 4505 4745 10361 4443 6227 2070 6669 1695 23856 10701 7841 4472 6476 3297 24346 5140 16724 5219 6805 3364 5366 8792 21929 6157 d172ae70-f62c-413d-a64b-686f547d8d77 Threitol Polyol (Tetraol) M000469 101 DL- C4H10O4 InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2 6968-16-7 ChEBI:48299 C00503 threitol 71824e69-4026-404b-aa82-8768573f6e34 Threitol (4TMS) A149002 101 C16H42O4Si4 32381-52-5 True False False 1 4297 1480.9700000000 103 4297 48 48 1480.7400000000 1481.1700000000 0.4300000000 213 4529 1.0000000000 1 4 1480.9800000000 1071.8451772108 48 100 656.0000000000 False False 703 1612 816 558 556 583 700 646 518 589 618 559 742 568 522 919 852 909 789 707 577 830 512 726 641 644 628 921 573 617 570 675 544 557 608 580 534 543 533 848 364 584 679 625 564 580 477 488 4298 1485.4200000000 103 4298 19 19 1485.1900000000 1485.8400000000 0.6500000000 215 6718 1.0000000000 1 1 1485.4200000000 100.0000000000 19 100 166.1052631578 False False 100 193 63 87 456 64 313 90 147 358 86 85 134 244 139 72 92 340 93 bdf1567c-b08b-425a-b87f-15ff46328423 Erythritol Polyol (Tetraol) M000054 101 meso- C4H10O4 InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ 149-32-6 ChEBI:17113 C00503 erythritol 7665f44d-3ff4-4f17-96b8-46a29b908e05 Erythritol (4TMS) A150002 101 C16H42O4Si4 18547-29-0 True False False 1 4299 1488.7000000000 103 4299 48 48 1488.5800000000 1488.9700000000 0.3900000000 217 4618 0.8571428571 1 14 1488.7400000000 1169.1972913539 48 100 2272.9583333333 False False 3727 7475 4302 1927 1680 1850 2160 1794 1779 2186 1727 1905 2073 1793 2000 2058 5665 2113 1776 1761 2249 1933 2105 2472 1726 1615 1912 2662 1915 2118 1671 3335 2011 1298 1986 1834 1995 1367 2403 2226 1756 1835 1813 3506 1767 1851 1896 2094 4300 1493.6500000000 103 4300 29 26 1493.2700000000 1494.0800000000 0.8100000000 218 10982 1.0000000000 1 1 1493.6500000000 100.0000000000 26 100 134.4230769230 False False 67 60 291 226 109 255 270 116 69 84 75 275 64 59 62 68 53 62 83 315 65 317 81 69 230 70 4301 1496.6100000000 103 4301 9 8 1496.3400000000 1496.9900000000 0.6500000000 219 12537 1.0000000000 1 1 1496.6100000000 100.0000000000 8 100 79.5000000000 False False 58 92 72 73 94 67 61 119 4302 1499.9200000000 103 4302 38 26 1499.1400000000 1501.4600000000 2.3200000000 221 13638 1.0000000000 1 1 1499.9200000000 100.0000000000 26 100 133.3076923076 False False 77 173 199 77 126 120 119 61 195 107 102 323 216 75 106 128 91 114 86 59 93 101 67 336 198 117 4303 1502.4100000000 103 4303 8 7 1501.7700000000 1502.7400000000 0.9700000000 222 15138 1.0000000000 1 1 1502.4100000000 100.0000000000 7 100 118.0000000000 False False 97 107 70 66 336 75 75 4304 1508.0400000000 103 4304 48 46 1507.4900000000 1508.2800000000 0.7900000000 226 3606 1.8000000000 1 5 1508.0400000000 872.9196792376 46 100 498.6956521739 False False 598 560 340 758 809 350 58 444 163 632 317 1042 359 211 1446 70 280 235 238 66 662 309 435 437 503 102 185 117 674 134 2814 484 196 571 564 307 158 322 538 1483 1070 62 313 927 172 425 4305 1513.7700000000 103 4305 52 47 1513.3900000000 1514.1300000000 0.7400000000 229 7516 1.0000000000 1 1 1513.7700000000 100.0000000000 47 100 447.7659574468 False False 767 1455 667 311 201 383 347 212 228 620 240 335 269 239 1234 208 859 192 192 1083 181 333 334 185 213 315 179 329 360 520 715 1074 218 394 279 430 168 783 233 455 400 197 669 299 337 1031 372 4306 1519.2400000000 103 4306 49 48 1518.8800000000 1519.8000000000 0.9200000000 231 8806 1.0000000000 1 1 1519.2400000000 100.0000000000 48 100 693.7708333333 False False 998 1517 1413 450 813 548 632 594 619 605 623 714 652 572 448 836 1098 792 774 829 618 885 486 928 569 751 564 760 639 870 456 797 559 442 647 527 646 579 686 637 560 564 734 743 487 573 416 651 4307 1521.4900000000 103 4307 57 37 1520.7700000000 1522.8900000000 2.1200000000 232 9052 1.0000000000 1 1 1521.4900000000 100.0000000000 37 100 270.4324324324 False False 588 463 251 279 277 327 165 302 285 232 297 434 86 267 224 249 359 203 282 388 322 189 247 281 351 136 318 118 374 143 104 180 64 387 290 337 207 79c790f8-6efc-47f0-b7ed-dfa0645bf900 Erythronic acid Acid (Hydroxy) M000454 101 C4H8O5 InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3-/m1/s1 ChEBI:37655 C01620 d38a9ed2-81ad-43c6-aeb2-9abc15999412 Erythronic acid (4TMS) A154001 101 C16H40O5Si4 True False False 1 4308 1526.5000000000 103 4308 53 53 1525.7500000000 1526.8000000000 1.0500000000 234 1344 0.9230769230 2 13 1526.2200000000 1681.8981792984 53 100 4450.8301886792 False False 3392 3432 3400 4723 4743 4902 4750 547 5847 529 4844 6273 463 4734 5144 4174 5608 6227 5535 793 3799 5033 5268 4902 7090 5289 5499 4390 4409 4311 5650 5038 5105 3175 3933 2608 6159 4347 5033 4399 4975 3955 8453 6085 683 5085 4161 4343 3483 4442 4770 5654 4308 4309 1531.0000000000 103 4309 42 42 1530.6300000000 1531.5500000000 0.9200000000 235 6477 2.0000000000 1 1 1531.0000000000 100.0000000000 42 100 878.2142857142 False False 842 3797 745 749 270 622 1352 1049 989 719 1411 147 1825 1182 1992 907 80 929 186 1214 384 813 306 2324 259 617 571 1441 293 136 221 1188 450 1037 1124 62 1145 946 1183 667 325 386 4310 1537.2800000000 103 4310 51 48 1536.8900000000 1537.5600000000 0.6700000000 240 6021 2.0000000000 1 1 1537.2800000000 100.0000000000 48 100 414.0625000000 False False 836 1886 390 321 374 305 366 353 314 378 320 279 301 329 426 421 580 391 324 332 406 332 254 494 304 352 379 365 282 434 257 651 376 361 368 347 299 267 412 439 327 313 442 929 340 321 271 327 eb7383e2-8025-4347-a7fa-758a2bed3e16 Threonic acid Acid (Hydroxy) M000078 101 L- C4H8O5 InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1 7306-96-9 ChEBI:15908 C01620 threonate 37ec4174-f358-4860-9d99-98104be33a70 Threonic acid (4TMS) A156001 101 C16H40O5Si4 38191-88-7 True False False 1 4311 1543.2200000000 103 4311 50 49 1542.7400000000 1543.4700000000 0.7300000000 244 4987 0.9743589743 2 39 1543.1900000000 1802.5403794334 49 100 6076.8775510204 False False 6090 10075 6360 5061 6161 5660 5613 7455 92 5498 8138 5546 6159 4373 6287 8400 6277 10017 6135 5028 5790 10531 5835 6030 6883 4043 4687 8050 6044 4690 4487 3410 4487 8151 5398 4896 4462 4864 4590 14367 6828 5990 4724 5239 6477 5032 4812 7439 5106 4312 1552.6300000000 103 4312 51 49 1552.3900000000 1552.9800000000 0.5900000000 248 3967 8.0000000000 1 1 1552.6300000000 100.0000000000 49 100 530.4285714285 False False 616 1264 723 520 643 389 715 582 427 409 572 85 498 570 438 223 688 1153 653 691 739 424 712 426 645 462 649 378 696 442 536 457 650 264 272 433 543 390 512 265 631 229 571 661 633 504 424 184 400 4313 1557.8900000000 103 4313 51 45 1557.3300000000 1558.2200000000 0.8900000000 250 5907 0.2857142857 2 7 1557.8900000000 603.6097428210 45 100 330.0222222222 False False 309 704 131 338 337 229 187 278 230 413 244 261 519 618 708 259 346 403 348 405 361 310 210 399 224 368 319 300 286 52 306 442 277 392 228 580 342 280 110 74 261 265 394 542 262 4314 1561.1800000000 103 4314 7 7 1560.9000000000 1561.4000000000 0.5000000000 253 8261 1.0000000000 1 1 1561.1800000000 100.0000000000 7 100 600.5714285714 False False 163 99 188 3255 59 112 328 4315 1564.3200000000 103 4315 32 26 1563.5800000000 1564.8500000000 1.2700000000 253 9548 1.0000000000 1 1 1564.3200000000 100.0000000000 26 100 100.8461538461 False False 126 226 140 74 67 89 63 112 79 76 54 71 171 144 96 165 70 96 129 58 129 72 77 95 80 63 4316 1565.8700000000 103 4316 7 7 1565.8000000000 1566.1900000000 0.3900000000 255 12221 1.0000000000 1 1 1565.8700000000 100.0000000000 7 100 113.0000000000 False False 58 67 92 114 300 100 60 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 4317 1570.4800000000 103 4317 48 48 1570.2800000000 1570.8300000000 0.5500000000 256 57 0.8070175438 5 57 1570.4800000000 5789.5463382197 48 100 14109.3541666667 False False 6444 14683 9915 10973 9183 12777 14640 17605 10225 12263 11906 12969 18163 12322 14071 28107 9738 30194 23095 15921 14630 23906 12294 11645 16201 17538 11536 28555 14243 11806 11780 9555 12743 11123 13068 15607 12996 13189 13237 17989 9408 13009 13465 6313 11181 12963 11245 10830 4318 1584.5600000000 103 4318 48 48 1583.6800000000 1585.3800000000 1.7000000000 262 2557 2.0000000000 1 1 1584.5600000000 100.0000000000 48 100 857.7500000000 False False 661 2044 449 896 1534 475 568 1566 436 458 545 606 559 596 552 593 1358 1671 2367 1399 600 1417 480 1162 1668 531 549 1182 461 1350 442 519 519 428 589 801 630 1709 566 896 407 503 468 1723 729 505 516 489 4319 1596.2900000000 103 4319 43 38 1595.2300000000 1596.7200000000 1.4900000000 270 5805 1.0000000000 1 1 1596.2900000000 100.0000000000 38 100 102.2105263157 False False 98 229 189 67 70 108 74 66 95 81 108 94 109 90 54 123 129 105 184 93 141 87 87 86 76 74 126 81 177 95 83 139 65 87 67 82 75 90 4320 1599.5800000000 103 4320 50 49 1598.9400000000 1600.0400000000 1.1000000000 272 7410 1.0000000000 1 1 1599.5800000000 100.0000000000 49 100 287.2448979591 False False 124 312 154 333 313 277 189 99 240 408 397 315 257 156 317 384 233 209 234 217 184 345 241 406 345 255 204 354 273 527 231 215 221 221 315 520 306 428 183 614 318 259 390 222 144 216 294 415 261 4321 1603.5300000000 103 4321 22 18 1603.1200000000 1604.5700000000 1.4500000000 273 6374 1.0000000000 2 3 1603.5300000000 106.0217673258 18 100 118.0000000000 False False 61 67 206 51 198 170 118 98 177 76 63 79 83 69 223 145 77 163 4322 1612.2600000000 103 4322 48 48 1612.0000000000 1612.6900000000 0.6900000000 276 383 42.0000000000 1 1 1612.2600000000 100.0000000000 48 100 1494.9791666666 False False 374 1130 1901 1301 756 1734 2157 1490 1027 1125 1885 1349 3309 1115 1005 3422 1095 805 672 1880 2324 960 1583 1580 945 1529 1975 1012 723 504 1911 683 4658 1788 850 1366 1170 1405 839 892 1927 2929 2596 512 1219 2234 960 1153 4323 1616.7100000000 103 4323 49 47 1616.3000000000 1617.8300000000 1.5300000000 277 11532 1.0000000000 1 1 1616.7100000000 100.0000000000 47 100 208.5957446808 False False 277 286 325 131 140 290 370 136 161 224 275 67 243 374 58 130 339 255 249 136 218 218 234 136 115 295 156 254 112 149 275 494 199 77 208 99 81 197 245 125 368 272 165 177 126 142 201 4324 1620.3500000000 103 4324 30 30 1620.1100000000 1620.7700000000 0.6600000000 278 1841 0.3636363636 1 11 1620.3400000000 2145.4293242079 30 100 1057.5000000000 False False 572 1065 1466 1821 1616 100 309 449 1376 658 1137 1919 689 900 334 1372 2438 731 1048 992 1144 1335 938 1072 895 1738 1006 813 1270 522 4325 1633.2500000000 103 4325 47 47 1632.8900000000 1633.4300000000 0.5400000000 284 12968 1.0000000000 1 1 1633.2500000000 100.0000000000 47 100 1894.6382978723 False False 1877 3464 2256 1905 1547 2044 1467 2528 966 1416 2288 1664 2312 1907 1286 2270 2836 2846 1713 1527 1446 2305 1796 2640 1614 1578 2262 2332 1254 1690 1914 1660 1526 2122 1402 2254 2130 2039 1196 2045 1556 1689 1315 2123 2397 1027 1617 53a5b1a2-9576-4133-b5c5-f31d97e015b3 Xylose Sugar (Pentose, aldose) M000579 101 D-(+)- C5H10O5 InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1 58-86-6 ChEBI:28518 C01394 xylose 89b91c55-3141-49b1-bdd0-4e09972644e8 Xylose (1MEOX) (4TMS) BP A166001 101 C18H45NO5Si4 True False False 1 4326 1639.8100000000 103 4326 48 48 1639.5900000000 1640.0100000000 0.4200000000 287 5583 0.8750000000 1 8 1639.7800000000 1322.3870796919 48 100 3587.2500000000 False False 2894 5854 2475 3478 2996 3403 3081 2983 3217 5939 3422 3467 3642 4175 4519 3086 5047 2656 2523 1665 5956 2810 4460 3481 3264 2272 4371 3167 3045 3019 3160 3193 5555 3334 3791 3202 4138 2380 5716 3238 4157 3751 3142 1681 2916 4397 4351 3719 4327 1645.2200000000 103 4327 49 49 1644.7700000000 1646.7100000000 1.9400000000 289 831 7.0000000000 1 1 1645.2200000000 100.0000000000 49 100 2746.7551020408 False False 3512 4031 2428 1743 2994 2502 4343 2190 1664 2243 2862 148 2827 2998 1877 2023 3349 3949 3963 3729 5252 2552 2617 1972 2710 2139 4282 2056 2804 1691 3613 3052 2845 2103 2409 1900 3401 1799 3797 2091 3473 1955 2875 2778 3155 4578 1911 1675 1731 db2fe4cb-526c-491f-ba3a-67fb35d7b1ed D165453 A165011 101 True False False 1 4328 1653.0500000000 103 4328 52 50 1652.6800000000 1653.4100000000 0.7300000000 292 3252 1.0000000000 2 7 1653.0100000000 329.4615550014 50 100 1044.2400000000 False False 861 1836 1134 1065 1224 1053 1121 55 1152 767 869 1281 1117 1285 978 961 1523 1110 1529 1178 724 830 1450 1048 1378 1024 1214 1182 1479 1003 862 1124 786 835 990 1019 1132 1025 1015 776 1406 580 80 1202 1379 805 1121 1082 722 840 e5431ed6-777d-48c4-ae76-2b114fabe2d6 Ribose Sugar (Pentose, aldose) M000582 101 D- C5H10O5 InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1 ChEBI:47014 C08353 ribose 2fea82f2-b180-4b7e-be29-af06a31c90c7 Ribose (1MEOX) (4TMS) MP A168002 101 C18H45NO5Si4 True False False 1 4329 1661.4200000000 103 4329 55 52 1660.9300000000 1661.8700000000 0.9400000000 295 6823 0.3333333333 1 6 1661.3400000000 1128.1047565426 52 100 1577.4423076923 False False 2109 4322 1232 1574 1360 1296 1719 133 1494 339 1073 1566 259 1553 1448 1625 1480 1404 1581 3229 2930 1623 1793 1431 1769 1378 2058 1564 1471 1419 3231 1431 1924 1423 1993 1338 1386 1513 1396 1430 1189 1799 1938 222 1243 1415 1352 2150 1304 1345 1240 1533 4330 1665.2500000000 103 4330 45 44 1664.9500000000 1665.6200000000 0.6700000000 296 9520 1.0000000000 1 1 1665.2500000000 100.0000000000 44 100 1360.8409090909 False False 109 3342 1244 902 1892 788 878 1004 1123 1375 938 2048 1223 1801 2096 216 414 389 1125 2151 625 2548 2546 842 729 1994 404 76 2714 3446 2197 1103 1150 1500 989 818 605 1498 2137 1509 1012 2399 1514 464 4331 1671.0100000000 103 4331 115 48 1669.5000000000 1672.7200000000 3.2200000000 298 10940 1.0000000000 1 1 1671.0100000000 100.0000000000 48 100 267.6250000000 False False 288 534 334 207 144 230 191 178 242 470 249 210 298 226 382 285 470 185 252 187 526 212 250 294 247 174 350 186 174 206 314 199 372 182 324 247 236 321 516 174 211 243 149 288 212 253 199 225 bd653469-55dc-4409-8ae5-a49fd4373018 NA170001 (classified unknown) A170001 101 True False False 1 4332 1681.3400000000 103 4332 48 48 1681.0800000000 1681.5400000000 0.4600000000 304 1755 0.8800000000 1 25 1681.3400000000 3076.9314466895 48 100 6878.2916666666 False False 5684 13314 5984 5797 6117 5898 7165 6550 4635 9365 5765 5776 6790 6831 9116 9102 6269 7803 7315 4601 9544 6910 6269 6491 6654 6889 6425 6845 7042 6599 5868 5509 9191 6159 7021 5942 6076 5800 9055 7657 6901 6969 6985 5525 5380 6348 8166 6061 4333 1689.3400000000 103 4333 82 47 1688.6300000000 1690.7700000000 2.1400000000 309 14817 1.0000000000 1 1 1689.3400000000 100.0000000000 47 100 180.4042553191 False False 279 572 283 148 160 213 145 153 58 139 144 152 55 178 165 117 73 156 327 199 202 200 105 213 138 215 148 172 146 172 132 169 302 276 223 97 167 93 172 182 220 207 290 192 158 78 94 4334 1693.4400000000 103 4334 39 32 1692.9700000000 1694.2400000000 1.2700000000 310 5570 1.0000000000 1 1 1693.4400000000 100.0000000000 32 100 139.1875000000 False False 78 236 143 81 58 211 324 69 68 238 115 77 81 312 137 103 81 113 191 100 141 55 124 266 103 232 57 120 138 62 131 209 4335 1698.5400000000 103 4335 55 55 1698.1100000000 1698.8800000000 0.7700000000 315 7210 1.0000000000 1 1 1698.5400000000 100.0000000000 55 100 574.6545454545 False False 1328 1973 971 290 505 542 251 620 706 643 344 356 526 570 366 570 345 312 688 249 391 1404 400 277 677 644 451 359 522 483 473 618 574 242 654 688 834 588 664 391 580 632 841 346 240 710 414 820 208 232 573 758 551 824 388 71178e4d-023f-48c4-8185-e944e5e3fa19 Arabitol Polyol (Pentitol) M000588 101 D-(+)- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1 488-82-4 ChEBI:18333 C00532 27bccceb-7c09-4cb7-a5ab-891e281ca4da Arabitol (5TMS) A171012 101 C20H52O5Si5 14199-73-6 True False False 1 4336 1702.3100000000 103 4336 48 48 1702.0500000000 1702.5800000000 0.5300000000 316 3580 1.0000000000 1 9 1702.3800000000 2080.5557548474 48 100 7034.5833333333 False False 4152 11950 15591 12194 2130 5453 9089 4671 5187 1926 6246 1697 10431 4473 2585 8816 12783 13029 16895 1361 2556 9954 6624 17473 3453 5867 3126 5949 4950 3885 3572 16532 4107 4848 4050 6630 2044 4114 4108 14951 1893 11318 10839 16717 4809 5733 1477 5422 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 4337 1707.7900000000 103 4337 53 53 1707.5700000000 1708.0600000000 0.4900000000 319 3473 0.9818181818 1 55 1707.7700000000 29861.4767155155 53 100 77779.0188679245 False True 85190 88636 85832 87324 73229 77749 80493 45360 83310 52088 66456 84094 35621 90161 88956 88203 80827 84005 87232 58737 88701 85505 81103 46821 87928 85810 87761 93318 71358 72763 85372 85193 78814 83227 77073 85143 86020 73719 82555 82130 84305 69007 80280 84184 49832 63288 84202 81785 71330 77133 87479 77869 67777 8829a273-5a01-4823-81c7-7063faa276c1 D171803 A171025 101 True False False 1 4338 1716.0000000000 103 4338 50 48 1715.3900000000 1716.3200000000 0.9300000000 322 3594 0.9090909090 4 11 1716.0000000000 377.1458835854 48 100 792.2291666666 False False 730 438 664 1435 691 941 901 76 1037 213 231 1054 1470 1303 837 483 986 612 1064 976 375 605 1107 1188 712 571 1156 994 951 565 1808 652 543 790 960 667 1060 635 386 810 292 992 840 260 793 1025 557 591 c58e0717-cc79-44c4-84ae-5874893a1364 NA A174005 101 True False False 1 4339 1720.4600000000 103 4339 48 48 1720.2800000000 1720.7200000000 0.4400000000 324 3107 0.6666666666 2 30 1720.4500000000 932.4689221378 48 100 1594.3333333333 False False 2056 988 2388 1091 1856 1471 1865 2685 1546 413 2243 1895 1415 1231 815 978 1939 1849 1656 4085 607 1207 1192 3606 2262 1377 1719 3096 911 1999 1982 1599 668 1891 1243 1602 1333 1981 805 1492 881 978 1430 344 2068 1498 899 1393 4340 1725.3800000000 103 4340 48 48 1725.0000000000 1725.6400000000 0.6400000000 327 1326 12.0000000000 1 1 1725.3800000000 100.0000000000 48 100 1204.5208333333 False False 1393 3353 1799 935 1045 935 1227 1344 500 903 1299 938 1311 886 947 1978 1960 2249 1485 366 1047 2160 807 1297 1026 1602 939 1827 965 1359 923 1377 826 643 945 1243 941 1081 842 1559 550 1164 1208 1389 886 906 679 773 4341 1729.7200000000 103 4341 42 39 1729.1400000000 1730.0900000000 0.9500000000 328 14231 1.0000000000 1 1 1729.7200000000 100.0000000000 39 100 117.4871794871 False False 86 203 91 156 93 113 128 110 72 161 159 113 134 116 126 166 115 174 106 148 129 180 122 61 172 103 74 82 64 138 102 68 170 103 89 73 97 113 72 7a1c7e74-2392-4c09-b32b-842c27c44fbb NA176001 (classified unknown) A176001 101 C20H50O6Si5 True False False 1 4342 1736.9200000000 103 4342 48 48 1736.7800000000 1737.2500000000 0.4700000000 331 2595 1.0000000000 1 18 1736.9500000000 2691.8819234884 48 100 7481.2916666666 False False 8902 19204 10292 6389 6638 6273 7263 8261 4033 7113 7794 6555 7579 6632 7565 9101 10614 9243 7471 3338 7683 9474 7285 8420 6786 7546 6895 8738 6064 7854 6647 8821 7008 5584 6159 7128 6656 6255 6821 8394 5093 7627 7614 8175 5980 6636 6168 5331 4343 1745.4800000000 103 4343 53 53 1744.9000000000 1745.6600000000 0.7600000000 333 2225 0.2500000000 1 20 1745.4800000000 10037.5258480447 53 100 4998.9245283018 False False 6719 6761 6775 4518 5571 4604 6027 201 7830 264 5405 3205 234 6594 6008 5051 4391 4167 4764 305 6682 5889 5708 10719 3578 4784 4824 9472 6264 4779 5423 8375 4205 5948 6493 6112 3972 6685 4687 5224 4639 5991 4267 5158 328 3389 4494 5049 3005 6091 5129 4077 4109 4344 1752.8500000000 103 4344 53 53 1752.6100000000 1753.3600000000 0.7500000000 335 7984 1.0000000000 1 1 1752.8500000000 100.0000000000 53 100 762.5849056603 False False 1001 1837 857 586 510 425 539 827 444 1114 1402 501 1087 526 484 545 407 318 485 2008 1311 318 512 5870 445 460 439 473 523 429 475 438 447 710 479 1029 427 909 458 430 381 510 446 561 1700 344 608 525 1052 414 494 501 396 4345 1756.5600000000 103 4345 48 48 1756.2000000000 1756.8800000000 0.6800000000 337 9315 1.0000000000 1 1 1756.5600000000 100.0000000000 48 100 1372.7083333333 False False 1647 1733 1792 1443 1180 1329 1935 2011 235 631 1804 1895 1827 1244 899 1785 2034 2245 1651 163 838 1600 1221 1684 1269 1313 1460 2479 1264 1278 1641 1841 911 945 1243 1478 1337 1471 758 1628 556 1446 1369 913 1311 1324 810 1019 4346 1761.0800000000 103 4346 49 48 1760.3700000000 1761.5700000000 1.2000000000 338 10768 1.0000000000 1 1 1761.0800000000 100.0000000000 48 100 378.6666666666 False False 758 1680 935 294 328 307 333 383 177 214 446 286 331 231 138 407 1008 525 416 244 258 530 212 446 249 335 283 419 240 505 228 696 150 203 169 337 240 305 138 375 74 312 383 804 289 277 105 173 4347 1764.5600000000 103 4347 36 32 1763.5700000000 1765.1600000000 1.5900000000 339 12099 1.0000000000 1 1 1764.5600000000 100.0000000000 32 100 134.5312500000 False False 106 85 82 68 268 217 70 135 400 58 70 69 178 89 118 104 105 106 106 163 160 152 89 59 252 151 290 78 73 83 191 130 4348 1768.0800000000 103 4348 46 45 1767.5600000000 1768.5700000000 1.0100000000 339 13437 1.0000000000 1 1 1768.0800000000 100.0000000000 45 100 388.0222222222 False False 383 389 388 704 304 284 457 487 92 105 426 710 669 415 92 465 434 554 438 322 451 585 281 247 494 543 416 427 779 400 130 353 407 323 494 333 392 89 504 450 133 336 374 157 245 4349 1772.7800000000 103 4349 45 31 1772.0400000000 1773.5700000000 1.5300000000 340 5321 1.0000000000 1 1 1772.7800000000 100.0000000000 31 100 180.1612903225 False False 443 130 203 195 152 290 78 116 146 60 183 149 234 216 181 581 160 159 98 131 160 87 163 121 67 118 126 240 212 154 232 4350 1774.6700000000 103 4350 47 45 1773.9300000000 1775.0300000000 1.1000000000 340 7003 1.0000000000 1 1 1774.6700000000 100.0000000000 45 100 404.2666666666 False False 724 91 290 301 483 484 508 647 354 501 669 274 126 362 595 505 421 483 143 163 390 733 397 251 444 819 268 264 594 291 336 593 267 271 355 568 237 284 340 264 360 599 510 391 242 4351 1784.1000000000 103 4351 77 48 1782.6400000000 1785.2500000000 2.6100000000 342 8494 1.0000000000 1 1 1784.1000000000 100.0000000000 48 100 178.2708333333 False False 178 181 96 215 143 111 173 219 315 86 175 179 180 129 131 130 201 184 166 330 106 152 91 225 151 147 149 308 121 202 181 198 100 153 137 153 158 178 150 143 127 150 128 838 158 153 105 173 4352 1789.5800000000 103 4352 55 54 1789.2200000000 1790.1300000000 0.9100000000 345 2705 2.0000000000 1 1 1789.5800000000 100.0000000000 54 100 820.8333333333 False False 564 554 629 900 776 964 900 261 984 228 926 1115 223 873 97 1025 972 945 1236 958 177 530 941 845 886 1182 917 1076 877 984 898 981 985 936 598 963 578 1143 886 987 819 984 796 1098 971 218 1102 271 826 848 955 978 1040 919 4353 1799.8200000000 103 4353 10 7 1799.2700000000 1800.1300000000 0.8600000000 347 9260 1.0000000000 2 2 1799.7000000000 100.0000000000 7 100 221.0000000000 False False 134 262 191 240 277 301 142 4354 1802.5600000000 103 4354 46 46 1802.2100000000 1803.0200000000 0.8100000000 347 2960 11.0000000000 1 5 1802.5500000000 1117.9718052929 46 100 9724.5217391304 False False 6408 8540 11471 11028 6686 7388 14278 17318 10077 10931 6104 11347 18767 7028 13360 5654 6140 6279 20915 8554 12853 12472 5865 7551 12619 7971 8903 5452 8508 3504 16683 9371 7689 6224 8874 4828 17125 7928 10370 6124 7746 8958 8398 12399 13779 6861 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 4355 1811.5800000000 103 4355 48 48 1811.2800000000 1812.4300000000 1.1500000000 348 162 0.9237288135 4 118 1811.6000000000 25986.5259317486 48 100 204151.6875000000 False False 191550 193533 197487 178981 192185 179571 189875 195133 227338 264328 193477 178412 191010 206018 303613 196521 196779 193753 196434 194972 270223 203053 228417 194709 181067 179358 199074 191996 192117 188599 179147 191246 260725 199851 208681 190977 201927 199364 265739 199281 225094 180322 194224 194617 195308 203710 227374 192111 4356 1815.6300000000 103 4356 51 48 1813.8500000000 1817.0100000000 3.1600000000 348 290 31.0000000000 1 1 1815.6300000000 100.0000000000 48 100 116970.8333333330 False False 163621 31654 150324 132324 127975 123713 151901 225 181175 303 52 165 155651 74 137227 167555 98377 194799 386 173259 198025 190299 196523 200771 159949 152669 135288 160762 86813 181480 56621 151362 128423 153443 77 82404 95015 148371 86714 156986 77 181281 302 129701 154446 166815 167399 101824 4357 1821.3600000000 103 4357 123 47 1817.4100000000 1823.3700000000 5.9600000000 350 5293 1.0000000000 1 1 1821.3600000000 100.0000000000 47 100 4329.2553191489 False False 158 195667 147 170 169 80 133 254 373 83 170 176 120 77 134 104 96 138 124 1249 78 121 142 197 182 137 151 171 87 163 227 223 60 273 112 117 132 198 90 158 105 110 165 125 108 119 102 4358 1826.2100000000 103 4358 69 48 1824.6000000000 1826.8600000000 2.2600000000 352 6994 1.0000000000 1 1 1826.2100000000 100.0000000000 48 100 363.8333333333 False False 623 913 563 288 340 396 413 391 164 308 430 315 468 263 256 453 769 551 350 186 309 404 214 564 320 340 277 465 278 490 370 517 266 181 259 315 282 418 284 395 166 297 353 347 291 257 148 217 377cc336-5e80-45ce-8da4-586a79c1ea77 Psicose Sugar (Hexose, ketose) M000629 101 DL- C6H12O6 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2 551-68-8 ChEBI:130494 C01452 psicose da7f8065-9d55-4ea3-9007-a7d8f6c2ef7f Psicose (1MEOX) (5TMS) BP A185007 101 C22H55NO6Si5 True False False 1 4359 1832.5700000000 103 4359 49 49 1832.3900000000 1833.1500000000 0.7600000000 353 5330 1.0000000000 1 5 1832.5900000000 1303.5444141106 49 100 4246.6326530612 False False 4017 8430 3728 4385 3969 4122 4975 4965 1804 3738 4626 62 4139 5235 3672 3773 6217 4634 5941 5358 4440 3712 5422 4372 5345 4206 4459 3950 6287 3944 4221 4255 3876 3742 3415 4249 4649 3975 4440 3688 5204 2622 4692 4446 1874 3815 4144 3405 3446 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 4360 1839.7800000000 103 4360 47 47 1839.2600000000 1840.0800000000 0.8200000000 358 1898 0.7540983606 13 61 1839.8300000000 1187.3326427313 47 100 4022.8297872340 False False 3252 3858 3227 4659 5277 4091 3533 1755 3566 6551 4447 5479 4687 3669 4306 4243 3832 3659 3041 3384 5030 5549 7208 3356 3416 4428 4356 3557 4334 4100 2362 3069 3410 4170 5057 5312 2929 2037 4011 2375 4499 5507 1001 5117 6252 2568 3547 377cc336-5e80-45ce-8da4-586a79c1ea77 Psicose Sugar (Hexose, ketose) M000629 101 DL- C6H12O6 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2 551-68-8 ChEBI:130494 C01452 psicose cfb9ce1c-b02b-488d-867a-73e1ff9bd3b3 Psicose (1MEOX) (5TMS) MP A186007 101 C22H55NO6Si5 True False False 1 4361 1843.6200000000 103 4361 48 48 1843.3900000000 1843.8600000000 0.4700000000 360 9954 1.0000000000 1 4 1843.5900000000 886.3683564041 48 100 3197.6458333333 False False 2440 5176 1935 3475 3082 2969 4338 4036 1153 2500 3509 3728 3908 2641 2681 4922 1765 4113 4793 3360 2556 3899 2887 2988 3257 3634 2840 5052 3859 2626 3441 2711 2541 2862 3475 3773 2847 3652 2426 4327 1857 3578 3827 1133 3089 2858 2244 2724 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 4362 1848.3900000000 103 4362 55 54 1847.7900000000 1849.0000000000 1.2100000000 362 2151 0.8630136986 1 73 1848.4500000000 27660.2545560143 54 100 72982.3888888889 False False 118372 285040 124979 43111 41678 54149 35418 301 66342 33832 101971 204 47917 73 28993 79905 81227 76227 67612 543 501436 100870 49684 63014 122512 60848 59390 69214 49618 43442 71769 95826 21516 115039 42163 104892 121727 45955 55296 66209 56939 44312 108637 61870 1028 65777 698 71771 37362 80589 52174 71652 80769 59157 4363 1854.5000000000 103 4363 27 27 1853.9500000000 1854.8000000000 0.8500000000 365 13934 1.0000000000 1 1 1854.5000000000 100.0000000000 27 100 1509.4074074074 False False 1465 2146 1064 2262 1420 458 2448 2483 756 1220 759 1847 326 2896 783 921 820 825 3102 2253 1403 1442 1048 2351 2625 822 809 4364 1857.4600000000 103 4364 55 54 1857.0700000000 1857.8700000000 0.8000000000 365 2313 2.0000000000 1 1 1857.4600000000 100.0000000000 54 100 30004.3888888889 False False 49713 107447 63987 9888 10547 15456 7003 226 16612 95 11077 54367 149 7910 4024 22170 37866 39407 34343 381 273368 34517 12405 37480 64118 15260 19188 37756 11661 8833 28345 32176 2882 51621 8064 50053 70102 11228 21802 19849 17319 9994 67146 18954 722 36697 499 23948 4961 34825 12920 25536 40639 22701 4365 1862.9500000000 103 4365 17 15 1862.4300000000 1863.4400000000 1.0100000000 368 855 1.0000000000 1 1 1862.9500000000 100.0000000000 15 100 90.4666666666 False False 55 206 131 64 97 77 55 64 149 73 94 59 106 69 58 4366 1866.0500000000 103 4366 56 45 1865.2300000000 1866.8000000000 1.5700000000 370 6254 1.0000000000 1 1 1866.0500000000 100.0000000000 45 100 217.0000000000 False False 142 135 88 168 405 199 92 174 215 77 192 86 310 197 249 194 357 148 163 226 434 138 266 217 598 112 170 160 169 159 250 185 226 167 190 354 226 177 167 268 101 441 467 182 124 4367 1869.2900000000 103 4367 48 48 1868.7500000000 1869.8900000000 1.1400000000 371 3184 2.0000000000 1 1 1869.2900000000 100.0000000000 48 100 850.5625000000 False False 860 2288 1129 796 847 599 731 896 613 1217 877 857 735 893 880 554 3626 1217 437 352 1094 456 868 657 736 443 947 979 718 1195 759 1235 764 670 829 722 678 268 1148 852 753 771 276 497 297 654 630 527 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 4368 1874.7500000000 103 4368 53 52 1874.4800000000 1875.2400000000 0.7600000000 372 733 0.8484848484 3 33 1874.6900000000 5118.1687057760 52 100 13371.0576923077 False False 21115 45150 18603 8240 7402 9149 8025 74 11642 4582 12835 9369 6764 12370 11417 12069 11298 206 70658 41750 9660 8773 17057 10591 9387 17281 8451 9392 11579 36923 5870 18965 8204 18880 18943 7850 9603 10948 8736 8354 15120 11336 255 9857 135 12054 7403 17848 9263 11396 12690 9773 4369 1880.9200000000 103 4369 8 8 1880.4400000000 1881.3200000000 0.8800000000 373 10580 1.0000000000 1 1 1880.9200000000 100.0000000000 8 100 162.3750000000 False False 62 94 716 68 63 153 84 59 4370 1883.3400000000 103 4370 58 49 1882.8500000000 1884.1600000000 1.3100000000 373 11935 1.0000000000 1 1 1883.3400000000 100.0000000000 49 100 322.9387755102 False False 414 513 237 227 369 196 340 425 121 845 104 156 441 199 301 495 346 394 658 209 131 372 196 106 482 303 160 462 383 177 154 399 551 237 368 85 85 369 356 363 165 323 604 148 421 569 278 263 324 4371 1888.0400000000 103 4371 48 40 1887.2400000000 1888.7000000000 1.4600000000 376 13255 1.0000000000 1 1 1888.0400000000 100.0000000000 40 100 157.6250000000 False False 81 120 156 164 180 148 300 111 150 64 170 128 207 118 121 141 940 142 72 147 105 96 178 84 144 229 70 110 156 88 131 127 85 181 218 149 143 146 111 94 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 0a2b3536-2245-4c0e-bdbc-495766eeec67 Glucose (1MEOX) (5TMS) BP A191001 101 C22H55NO6Si5 True False False 1 4372 1895.5100000000 103 4372 48 48 1895.2300000000 1895.8300000000 0.6000000000 380 577 0.6153846153 1 13 1895.5100000000 1046.1162480586 48 100 3635.6250000000 False False 5773 10379 4768 2061 1812 2310 1771 3012 1229 3470 2327 1520 3032 2849 3184 2859 18071 10348 2239 2311 4371 2509 2356 4493 2052 2086 2643 9652 1451 4926 2237 4634 4535 2050 2530 2574 2275 1974 3804 2821 2530 3105 1693 5168 2159 2835 3297 2425 4373 1902.2900000000 103 4373 49 48 1901.7000000000 1902.6600000000 0.9600000000 382 5148 1.0000000000 1 1 1902.2900000000 100.0000000000 48 100 1004.3125000000 False False 660 1411 591 848 1400 825 1064 669 902 1240 1187 895 1239 1327 918 1184 643 828 1090 2468 824 1107 1109 1329 1326 1012 953 849 835 1176 858 405 690 701 1384 890 1171 761 762 1088 853 1189 1252 200 1107 1303 599 1085 ed1d1e61-fefb-430a-afdc-d1f4a957fc3d Mannitol Polyol (Hexitol) M000687 101 D- C6H14O6 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 69-65-8 ChEBI:16899 C00392 mannitol 17ebbe6c-f35a-4ae9-bb74-8f669ec70581 Mannitol (6TMS) A193002 101 C24H62O6Si6 True False False 1 4374 1907.3900000000 103 4374 53 50 1906.7300000000 1908.7200000000 1.9900000000 385 5350 0.2000000000 1 15 1907.7600000000 3556.7264319404 50 100 992.4600000000 False False 2026 4140 2166 944 718 710 867 1330 538 298 1088 911 972 716 343 1101 88 2130 1803 1136 427 381 1365 647 1137 955 1241 570 1562 622 1564 889 2232 747 1002 511 1009 551 1188 304 978 52 207 797 814 1552 863 590 284 557 4375 1914.2500000000 103 4375 55 55 1913.2300000000 1916.5700000000 3.3400000000 386 2279 3.0000000000 1 1 1914.2500000000 100.0000000000 55 100 3533.6727272727 False False 11335 21134 4119 852 2621 2764 1783 136 16567 1639 2925 869 103 1034 7849 3353 4642 1788 2640 1222 1114 10671 1162 947 1398 2070 2500 1911 10082 1970 1449 3450 2862 7018 7848 1277 11712 1367 1432 842 3121 1469 2398 802 1217 823 762 862 2836 1407 5210 3628 4492 594 2274 4376 1919.7300000000 103 4376 44 44 1919.1300000000 1920.4000000000 1.2700000000 389 9893 1.0000000000 1 2 1919.7700000000 111.4763746899 44 100 421.2954545454 False False 247 454 566 506 180 181 144 225 604 540 331 227 633 571 880 109 819 529 544 196 589 196 501 247 530 217 378 583 526 551 530 131 517 160 531 591 160 355 461 662 366 566 464 239 79a3773a-2d31-4e93-810d-9f040895a4ab NA A194006 101 True False False 1 4377 1929.6500000000 103 4377 48 48 1929.2000000000 1930.2700000000 1.0700000000 391 3215 0.8571428571 5 21 1929.7900000000 667.3435256785 48 100 2241.8541666666 False False 1454 2863 1588 2108 2571 2087 2248 1539 1991 3304 2351 1843 2501 2768 2595 2183 1715 1801 1892 3559 2575 2223 3028 2694 2307 2096 2203 1970 2323 2242 2178 1208 2242 1968 2919 2005 2471 1722 2249 2223 2100 2551 2934 737 2166 3029 2069 2216 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 4378 1939.9300000000 103 4378 48 48 1939.3100000000 1940.4400000000 1.1300000000 397 1378 0.7956204379 4 137 1939.9200000000 27332.1436438486 48 100 139410.8541666670 False False 159585 248954 122515 108331 133418 125872 186573 208809 69987 47426 147645 129852 200664 100767 39104 260665 118810 242796 248507 280519 45445 252438 79238 147351 163653 230708 86437 234277 106079 140712 107727 136028 38967 90734 113037 175695 102258 200666 38010 233304 29550 127480 138662 131775 144805 80941 29058 105887 86853840-8490-4c46-9a98-0493810bcbc2 Gulonic acid Acid (Hexonic) M000598 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m1/s1 C00817 gulonate ffcc7b49-5d41-4f7b-aba3-0844d450ca1a Gulonic acid (6TMS) A196001 101 C24H60O7Si6 True False False 1 4379 1946.1000000000 103 4379 48 48 1945.8500000000 1946.8800000000 1.0300000000 399 396 0.3061224489 1 49 1946.0100000000 21049.9140351793 48 100 8324.0000000000 False False 32844 74010 18417 3423 2915 3456 7201 8208 2601 2545 6150 5686 5405 2302 2675 2280 28365 3681 2500 1120 2990 8639 2555 11909 2701 5165 2585 8133 3447 24845 3928 27379 2678 2354 2974 6868 3355 6231 2371 2259 1530 5758 3785 26909 4285 3032 2309 2794 4380 1954.1800000000 103 4380 62 53 1953.5200000000 1955.0200000000 1.5000000000 400 3403 1.0000000000 1 1 1954.1800000000 100.0000000000 53 100 546.8679245283 False False 405 149 326 512 631 527 593 314 580 710 643 334 351 443 522 497 688 768 395 402 358 299 507 684 625 245 1699 493 633 608 522 224 681 500 607 502 540 467 587 535 623 536 592 618 672 714 381 818 582 656 605 413 668 4381 1958.9200000000 103 4381 48 48 1958.6700000000 1959.3500000000 0.6800000000 401 6179 1.0000000000 1 1 1958.9200000000 100.0000000000 48 100 1349.8958333333 False False 1999 4722 2717 1097 1147 1075 1356 1535 531 551 1621 1329 1483 923 680 1909 2361 2414 1623 384 694 2167 704 1625 1084 1453 1025 2066 1005 1553 1026 2160 625 773 1055 1374 905 1189 680 1583 348 1180 1523 2263 1016 958 560 744 4382 1962.9800000000 103 4382 10 10 1962.6400000000 1963.6900000000 1.0500000000 403 8886 1.0000000000 1 1 1962.9800000000 100.0000000000 10 100 104.0000000000 False False 65 154 99 59 229 63 69 101 96 105 4383 1971.1200000000 103 4383 33 24 1970.0300000000 1971.8400000000 1.8100000000 405 10156 1.0000000000 1 1 1971.1200000000 100.0000000000 24 100 84.8750000000 False False 79 59 53 132 108 111 85 108 72 58 61 67 74 103 76 142 68 74 99 93 79 93 65 78 ef258448-bb27-433e-84f8-8891061b9358 Galactonic acid Acid (Hexonic) M000596 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1 576-36-3 ChEBI:16534 C00880 galactonate fd9fb30f-5f8d-486c-815c-90749331bb20 Galactonic acid (6TMS) A199002 101 C24H60O7Si6 True False False 1 4384 1977.1800000000 103 4384 48 48 1976.9600000000 1977.4400000000 0.4800000000 407 128 0.8800000000 1 50 1977.1600000000 3730.5477287093 48 100 8064.7083333333 False False 5734 11868 7298 7740 7815 8358 8089 7955 6616 9218 9189 7750 9024 8273 9141 10505 7460 9350 7909 4097 10115 9422 9656 9668 7073 7384 9059 9615 7856 6346 7620 5228 8584 7703 8608 7865 8219 6734 8884 8858 5904 8075 8740 6337 7550 8609 7507 6498 c48e2479-ae80-43fd-8aeb-fc691d866f5b NA A199009 101 C22H54O6Si5 True False False 1 4385 1986.7200000000 103 4385 48 48 1986.3300000000 1987.0900000000 0.7600000000 411 683 0.6666666666 4 24 1986.7200000000 983.1022753661 48 100 2573.7708333333 False False 3183 6540 3101 2118 2429 2125 2899 3427 1172 780 2870 2133 3350 1565 741 4634 3023 5002 4295 4855 754 4428 1464 3248 2876 3766 1787 4537 1763 3016 2104 3130 654 1580 1702 2848 1686 3119 710 3673 634 2275 2451 2830 2324 1631 552 1757 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 4386 1997.3400000000 103 4386 46 46 1997.0200000000 1997.7300000000 0.7100000000 413 453 0.8606557377 9 122 1997.3900000000 4064.1402511512 46 100 17661.6086956522 False False 28961 42200 12506 14575 14933 19985 21884 7233 14014 23924 16425 16946 12515 15525 19637 36920 20863 17382 17161 28038 14780 23911 11514 17587 13819 23671 16154 18327 14459 16550 15516 10522 13619 15327 13884 14012 15744 20169 8006 14265 20725 26455 15800 13694 11913 10384 4387 2005.4200000000 103 4387 61 46 2004.7300000000 2006.3800000000 1.6500000000 415 14921 1.0000000000 1 1 2005.4200000000 100.0000000000 46 100 319.1521739130 False False 471 904 460 222 244 128 386 465 130 153 311 277 462 239 94 562 444 507 490 504 116 554 138 358 294 454 208 473 228 348 219 386 203 223 382 226 393 96 433 252 96 345 316 200 107 180 4388 2012.5600000000 103 4388 18 14 2011.8400000000 2013.0800000000 1.2400000000 418 5483 1.0000000000 1 1 2012.5600000000 100.0000000000 14 100 170.0714285714 False False 62 157 127 52 314 210 98 334 253 337 66 123 102 146 4389 2015.0800000000 103 4389 12 10 2014.7400000000 2015.5400000000 0.8000000000 419 6963 1.0000000000 1 1 2015.0800000000 100.0000000000 10 100 76.4000000000 False False 69 62 58 85 82 98 88 63 81 78 4390 2017.0000000000 103 4390 48 35 2015.8800000000 2018.0000000000 2.1200000000 420 8316 1.0000000000 1 1 2017.0000000000 100.0000000000 35 100 129.5714285714 False False 103 81 122 158 156 167 112 118 64 146 87 80 140 73 157 96 295 135 138 101 161 162 120 139 106 142 107 183 131 140 115 145 162 100 93 4391 2026.5600000000 103 4391 65 48 2025.8100000000 2027.1200000000 1.3100000000 423 10870 1.0000000000 1 1 2026.5600000000 100.0000000000 48 100 176.6666666666 False False 129 259 222 159 148 162 203 204 147 198 199 133 118 187 207 257 154 217 195 176 228 252 321 148 112 164 192 160 172 84 177 116 129 213 164 163 150 192 219 245 159 85 220 134 164 159 177 107 4392 2043.9000000000 103 4392 49 35 2042.8700000000 2045.1600000000 2.2900000000 429 3734 2.0000000000 1 1 2043.9000000000 100.0000000000 35 100 97.0857142857 False False 87 112 91 109 70 80 83 66 109 60 94 70 68 95 88 97 267 208 143 70 82 70 67 76 90 98 87 88 75 103 83 74 145 122 71 4393 2049.2600000000 103 4393 31 20 2048.1500000000 2050.4100000000 2.2600000000 430 13211 1.0000000000 1 1 2049.2600000000 100.0000000000 20 100 135.3000000000 False False 72 92 125 58 71 56 440 72 98 83 93 72 107 79 110 54 62 60 68 834 4394 2061.6100000000 103 4394 48 39 2060.7900000000 2062.1400000000 1.3500000000 435 3242 2.0000000000 1 1 2061.6100000000 100.0000000000 39 100 250.5128205128 False False 345 118 301 158 143 318 93 443 134 545 262 306 133 461 441 109 295 529 115 540 95 133 228 500 75 270 258 91 142 335 196 305 133 86 113 387 339 223 72 4395 2070.8100000000 103 4395 48 48 2070.5300000000 2071.0700000000 0.5400000000 438 2804 0.8369565217 4 92 2070.8100000000 4857.3609840691 48 100 10995.5625000000 False False 9744 19104 11073 11400 11489 9810 12688 11097 9322 10320 12191 10231 13092 11373 7904 15056 11478 12654 12306 14735 7706 13314 11824 14709 9149 11773 11529 13518 11262 7221 10861 9587 6665 10278 10671 11513 10506 10651 7828 14781 5871 10857 11323 9104 10715 9916 7796 9792 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 4396 2078.5200000000 103 4396 48 48 2078.0000000000 2078.9500000000 0.9500000000 441 3994 0.8066298342 4 181 2078.5000000000 42147.3317725690 48 100 159782.7916666670 False False 88459 203979 85140 148726 147016 150930 216628 180613 144245 136492 147660 171674 208309 168778 115040 242027 79937 212849 221872 233470 126463 219856 147052 190355 220508 199373 155103 261744 152408 108254 147227 78379 117984 132959 184862 195120 175672 160316 115640 227157 85546 159934 150279 78444 155294 151541 98558 169702 12d39077-7a6c-4ba8-9ebb-cfff87cd9770 NA211001 A211001 101 True False False 1 4397 2090.0000000000 103 4397 48 48 2089.6800000000 2090.2000000000 0.5200000000 445 858 0.8275862068 1 29 2090.0000000000 16083.8690172426 48 100 9686.9375000000 False False 12152 26563 13639 8244 8187 8668 9806 10033 4684 8939 10370 8766 10092 8444 8556 10978 15643 10765 10272 7199 9421 11146 8794 11281 8380 9005 8748 11471 8304 11350 8123 12101 8388 7481 9091 9148 8887 8549 8798 11118 5962 9385 9446 5980 8546 9417 7046 7607 4398 2100.8000000000 103 4398 10 10 2100.6700000000 2100.9900000000 0.3200000000 447 10252 1.0000000000 1 1 2100.8000000000 100.0000000000 10 100 95.1000000000 False False 93 60 67 71 68 101 269 57 90 75 1ee4abba-feaa-4032-b9d3-b960ce150775 NA A211007 101 True False False 1 4399 2105.6000000000 103 4399 48 48 2105.1500000000 2105.9600000000 0.8100000000 449 4283 1.0000000000 1 4 2105.5300000000 296.4240265423 48 100 660.1250000000 False False 672 1234 629 565 601 574 730 745 128 651 649 660 767 633 652 1012 717 777 841 458 666 817 513 815 621 694 595 916 662 751 636 636 664 563 682 675 613 673 619 801 429 691 683 270 583 604 564 555 2395861c-e5f9-4278-abed-474743154c45 NA213001 A213001 101 True False False 1 4400 2112.6600000000 103 4400 49 48 2112.2300000000 2113.0200000000 0.7900000000 450 4297 0.8571428571 1 7 2112.4900000000 208.6379843074 48 100 761.7708333333 False False 780 1856 600 695 576 644 654 620 427 852 734 591 728 824 831 793 1048 1017 717 443 983 709 690 1150 638 642 697 1153 483 874 725 868 883 498 813 642 697 503 1108 870 781 825 639 667 518 769 677 633 0aeccb48-4fb5-4c79-8e80-2bfdc2703b65 NA A214003 101 True False False 1 4401 2118.8500000000 103 4401 48 48 2118.5500000000 2119.1600000000 0.6100000000 452 1798 0.6250000000 1 8 2118.8500000000 499.7608672306 48 100 1165.8958333333 False False 1309 3156 745 975 886 867 967 782 496 1576 975 766 960 1413 1213 1057 1710 1576 1028 456 1550 881 1063 1978 975 956 949 1887 847 1393 1153 1445 1620 668 1236 916 1031 589 1932 1460 1192 1298 897 969 697 1062 1222 1184 4402 2130.2300000000 103 4402 48 48 2129.9500000000 2130.5600000000 0.6100000000 456 2650 0.8958333333 3 48 2130.2300000000 1900.8790638510 48 100 5178.9583333333 False False 5486 5266 5535 5199 4608 5343 4963 5776 5075 5143 5559 5458 5405 5036 4718 5579 5880 5595 5561 6213 5095 6242 5374 5542 4424 5067 5307 5826 5341 4164 5175 5111 4564 4917 5059 5440 5495 5354 5087 5749 3325 5075 4753 4518 5199 5072 4322 4595 4403 2136.8100000000 103 4403 48 48 2136.3300000000 2137.3200000000 0.9900000000 457 1624 0.9180327868 1 61 2136.8000000000 5667.2707791337 48 100 266517.5000000000 False False 285260 173404 277647 286872 272904 280033 268348 272061 264067 283798 280735 286548 278035 273562 281238 244968 258421 274996 249461 235948 274762 259107 277364 253000 264891 257197 261889 265200 282990 251034 281167 285275 251108 278093 284408 278937 290061 280356 269737 237960 179681 274406 265878 253841 301259 279730 262078 263125 4404 2150.2600000000 103 4404 7 7 2149.8000000000 2150.4200000000 0.6200000000 462 7108 1.0000000000 1 1 2150.2600000000 100.0000000000 7 100 162.4285714285 False False 161 204 114 206 98 248 106 4405 2151.3400000000 103 4405 48 48 2150.9100000000 2151.7400000000 0.8300000000 462 4450 4.0000000000 1 1 2151.3400000000 100.0000000000 48 100 1477.6875000000 False False 1486 2365 1540 1326 1487 1382 1675 1601 1228 1313 1687 1482 1568 1346 1192 2006 1757 1999 1617 2018 1130 1783 2345 2050 1423 1548 1413 1892 1336 1212 1448 1427 990 1086 1255 1624 1340 1280 1007 1593 831 1390 1521 1111 1522 1219 1013 1065 4406 2156.5400000000 103 4406 46 42 2155.8000000000 2157.5700000000 1.7700000000 463 9700 1.0000000000 1 1 2156.5400000000 100.0000000000 42 100 159.8095238095 False False 132 377 228 99 153 102 191 157 153 170 162 159 117 294 146 204 296 102 193 92 60 109 156 315 133 86 173 104 113 87 112 92 167 98 259 136 214 237 114 152 129 139 d4756d31-7fa6-4d7f-80cf-c84044571903 Glycerophosphoglycerol Polyol (Phosphate) M000834 101 no C6H15O8P InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12) ChEBI:5457 C03274 c0b6329f-b055-480b-8da0-d13dc42f7e27 Glycerophosphoglycerol (5TMS) A218002 101 C21H55O8PSi5 True False False 1 4407 2165.3200000000 103 4407 48 48 2164.5900000000 2165.6300000000 1.0400000000 466 5753 0.3000000000 1 10 2165.3600000000 2124.1798975797 48 100 961.6250000000 False False 510 810 277 1454 659 1053 925 920 843 837 760 795 1205 941 1793 1251 381 1294 933 1090 899 773 906 1181 805 883 1152 1222 994 456 1540 479 938 2083 1355 908 1091 1032 1034 853 371 869 627 519 914 1294 1668 581 4408 2174.3800000000 103 4408 48 47 2173.9700000000 2174.7900000000 0.8200000000 467 6352 0.6666666666 2 3 2174.3500000000 136.5467769687 47 100 486.7446808510 False False 400 715 488 409 463 537 535 500 440 485 567 502 573 470 461 638 440 575 521 567 442 542 588 406 512 527 606 441 357 548 320 422 441 473 469 557 448 392 622 214 570 520 275 523 554 404 418 4409 2181.5900000000 103 4409 74 42 2180.1000000000 2183.0700000000 2.9700000000 469 14544 1.0000000000 1 1 2181.5900000000 100.0000000000 42 100 105.0476190476 False False 98 113 61 89 113 90 79 78 220 69 171 80 129 85 94 99 109 138 166 84 115 70 88 104 145 77 69 101 96 74 91 109 121 108 102 76 65 135 120 118 95 168 4410 2190.4600000000 103 4410 79 48 2189.6500000000 2192.3800000000 2.7300000000 471 4639 1.0000000000 1 1 2190.4600000000 100.0000000000 48 100 275.0625000000 False False 155 343 182 275 187 255 294 229 453 363 427 271 317 215 233 256 246 243 248 297 410 337 325 259 193 191 344 393 354 112 287 179 273 230 187 263 308 189 362 226 119 273 185 172 317 422 307 497 4411 2199.5600000000 103 4411 106 55 2197.7800000000 2201.1600000000 3.3800000000 475 6504 1.0000000000 1 1 2199.5600000000 100.0000000000 55 100 127.4545454545 False False 88 136 110 132 102 141 145 97 161 116 107 121 77 119 107 152 134 121 145 176 80 104 194 145 209 96 155 116 144 85 78 142 158 130 128 141 101 129 120 120 155 143 149 137 146 119 109 92 119 110 129 140 151 153 96 4412 2205.9900000000 103 4412 60 48 2205.0000000000 2207.0600000000 2.0600000000 476 7825 1.0000000000 1 1 2205.9900000000 100.0000000000 48 100 219.8958333333 False False 307 510 329 245 163 173 143 156 190 167 232 113 224 145 105 200 428 351 237 470 239 299 240 194 136 184 206 366 157 257 202 388 207 261 131 204 131 152 180 188 123 110 178 291 144 216 175 108 4413 2216.3600000000 103 4413 49 49 2215.5500000000 2216.8800000000 1.3300000000 477 1362 0.7857142857 5 14 2216.3600000000 439.7128599213 49 100 1115.6530612244 False False 944 1613 1028 1118 1042 1117 1276 1151 948 1127 1271 1228 1275 1089 861 1500 1211 1529 1335 1580 933 1478 1171 1512 911 1286 1092 1550 1131 654 975 863 965 1045 1131 1139 1122 1117 959 1461 647 71 1225 1133 782 1098 1165 849 959 c6a8783c-05d6-4101-ac8d-a24671bbcf2e D222462 A222008 101 True False False 1 4414 2223.2100000000 103 4414 49 48 2222.5000000000 2223.7400000000 1.2400000000 478 5096 0.9090909090 5 11 2223.1400000000 227.8976320308 48 100 567.9791666666 False False 422 887 511 573 579 569 617 648 507 512 669 545 648 573 444 732 514 695 629 785 520 730 601 731 468 559 558 752 552 388 557 456 461 520 502 595 595 553 443 711 321 596 565 369 594 585 457 465 4415 2231.1100000000 103 4415 40 27 2229.9200000000 2232.4300000000 2.5100000000 480 12798 1.0000000000 1 1 2231.1100000000 100.0000000000 27 100 98.8888888888 False False 81 145 65 75 67 105 66 56 55 69 87 62 92 225 91 65 77 85 63 66 77 74 535 66 74 79 68 4096305e-227b-4c61-950f-5e1837169053 NA A225003 101 True False False 1 4416 2243.4000000000 103 4416 48 48 2243.1200000000 2243.9100000000 0.7900000000 483 3304 0.9158878504 25 107 2243.3900000000 1056.7120030474 48 100 4604.3750000000 False False 4371 8766 5451 4151 4372 3985 4458 5393 3720 5535 4977 4081 4485 4278 4908 6591 6271 4692 5223 5241 5211 6272 4606 4639 3245 4918 4649 4280 4315 3305 4110 3332 4650 4567 4056 4408 4046 4232 4418 5754 2704 3488 4123 3695 4437 4924 4529 3148 4417 2255.8100000000 103 4417 48 48 2255.1800000000 2256.4600000000 1.2800000000 488 4746 2.0000000000 1 1 2255.8100000000 100.0000000000 48 100 886.4583333333 False False 959 1800 947 726 943 723 996 911 624 1022 916 825 875 929 896 1057 984 985 925 896 814 857 862 1142 748 855 854 990 870 790 889 805 804 805 719 926 816 809 841 984 607 764 958 630 938 901 845 788 3fcdcc5c-e3f7-4a2a-b064-f4c0545bcee0 D226501 A226014 101 True False False 1 4418 2263.1600000000 103 4418 49 48 2262.5900000000 2263.8300000000 1.2400000000 490 5897 1.0000000000 3 10 2263.1400000000 675.7699839149 48 100 1622.1875000000 False False 1693 2623 1397 1519 1425 1503 1618 2403 1368 985 1666 1580 2184 1312 1237 2186 1784 2404 1831 2354 1163 1785 1364 2333 1630 1519 1628 2515 1647 1258 1632 1919 1127 1566 1415 1762 1481 1728 992 1804 752 1548 1615 1269 1503 1725 1081 1032 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 4419 2278.2100000000 103 4419 48 48 2277.6300000000 2278.7400000000 1.1100000000 492 1494 0.8173913043 1 115 2278.2100000000 32254.1351483978 48 100 193856.3333333330 False False 155922 188193 195927 192626 198324 191237 213106 204138 186998 196878 215888 198106 214657 197569 174236 214249 204814 220582 209813 215425 172461 225207 208816 217208 185967 211927 206431 223517 201778 142202 203743 156103 160441 199678 198722 208243 202018 198403 165345 227452 111756 199608 203149 131074 200806 205324 155849 193188 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 4420 2283.7500000000 103 4420 52 52 2282.4200000000 2284.6000000000 2.1800000000 493 2494 0.6338028169 4 71 2283.7700000000 4759.0895712482 52 100 13301.7307692308 False False 11158 19605 11623 14588 14032 15259 17291 14706 260 12127 13876 16247 649 14929 14700 13136 11345 19974 68 13936 17426 16102 20560 12503 16896 14429 18819 12430 15622 15115 15294 14704 8524 14780 11059 12464 13920 12585 15827 16005 13483 11473 18791 101 7529 14897 15015 9499 15612 16124 11865 12728 4421 2288.3200000000 103 4421 38 35 2287.7700000000 2289.3300000000 1.5600000000 495 7756 0.3333333333 1 6 2288.1700000000 3532.9086763930 35 100 1086.0285714285 False False 3943 5192 5001 132 93 2895 68 150 140 1487 225 56 5125 96 320 165 136 413 121 105 221 96 2747 3973 215 211 243 195 109 141 3501 79 165 162 90 4422 2293.7200000000 103 4422 48 48 2293.4100000000 2294.0600000000 0.6500000000 499 3880 9.0000000000 1 1 2293.7200000000 100.0000000000 48 100 1828.9791666666 False False 1176 2542 1435 1972 1723 1869 2596 1146 1598 1909 2159 2103 1397 2020 1113 2840 1256 2396 2175 2887 1411 2293 1976 2206 1702 2231 1682 2305 1725 1077 2022 825 1451 1780 1918 2054 2065 1776 1564 2785 1111 1781 2140 1192 1949 1368 1364 1726 4423 2300.8300000000 103 4423 56 43 2300.1200000000 2301.9800000000 1.8600000000 500 12262 1.0000000000 1 1 2300.8300000000 100.0000000000 43 100 195.7441860465 False False 163 342 144 212 92 243 136 130 259 87 182 117 314 372 127 79 237 243 130 289 232 338 67 193 203 228 241 76 70 255 281 255 126 245 126 402 60 218 165 67 201 291 179 4424 2305.7600000000 103 4424 28 21 2304.7900000000 2307.0100000000 2.2200000000 501 14667 1.0000000000 1 1 2305.7600000000 100.0000000000 21 100 154.4285714285 False False 121 65 80 156 453 135 61 434 171 162 91 77 200 61 166 88 361 58 73 107 123 4425 2312.5900000000 103 4425 15 14 2312.3400000000 2312.9500000000 0.6100000000 502 4715 1.0000000000 1 1 2312.5900000000 100.0000000000 14 100 75.4285714285 False False 73 65 66 58 59 79 96 108 54 83 103 82 64 66 4426 2319.7900000000 103 4426 58 44 2319.0400000000 2320.4300000000 1.3900000000 504 6694 1.0000000000 1 1 2319.7900000000 100.0000000000 44 100 334.3409090909 False False 176 594 146 404 334 231 494 134 255 217 480 471 326 355 520 91 323 491 277 456 318 196 458 555 255 491 260 354 279 155 123 359 355 415 262 110 674 232 331 597 274 168 110 605 cdf15815-3903-4fe0-9548-093eea1d517f NA A234001 101 True False False 1 4427 2326.4800000000 103 4427 56 55 2325.8100000000 2326.9000000000 1.0900000000 505 0 0.6296296296 3 27 2326.4900000000 5739.3992315837 55 100 4206.3272727272 False False 7470 4657 1965 2263 5525 2431 1331 226 14654 9317 5619 980 334 3797 16286 2218 8928 1474 7035 2690 2377 12325 1528 2509 3215 3720 3758 3177 12650 2969 479 5839 1741 5918 437 3672 14652 2330 2224 740 2276 868 2727 781 2191 1753 1466 3927 7066 2402 974 4438 12691 1519 809 4428 2342.5100000000 103 4428 48 48 2342.1200000000 2343.0600000000 0.9400000000 512 9147 1.0000000000 1 1 2342.5100000000 100.0000000000 48 100 660.5000000000 False False 518 1089 582 739 710 549 822 561 880 753 792 380 877 839 273 661 592 722 822 939 580 812 792 631 395 862 726 848 566 532 402 573 490 567 710 356 694 540 668 1002 508 491 888 603 499 670 428 771 bdba1211-1afe-4cf4-8ed6-509bff3a2b57 NA A237001 101 True False False 1 4429 2351.9300000000 103 4429 50 50 2351.6300000000 2352.2800000000 0.6500000000 514 3635 0.7884615384 1 52 2352.0200000000 6044.1008095799 50 100 15517.0600000000 False False 27530 51079 47691 10665 14445 11678 14769 14165 13325 12380 17882 805 10838 11154 11520 7795 14583 450 42748 14608 14709 18361 14100 19243 15340 19645 9285 14068 13957 16566 9465 22410 12022 25209 13747 8726 10681 11133 12703 10505 13873 14004 6642 16333 13211 23402 10745 15728 10827 9103 4430 2363.5800000000 103 4430 60 50 2362.8300000000 2364.5400000000 1.7100000000 516 11730 1.0000000000 1 1 2363.5800000000 100.0000000000 50 100 225.0600000000 False False 408 683 136 233 157 193 157 346 86 106 87 186 127 219 320 119 185 302 410 308 256 279 144 256 135 286 202 261 206 364 212 318 170 454 136 192 182 235 233 184 149 197 129 220 195 188 168 228 143 163 4431 2376.2200000000 103 4431 12 10 2375.7400000000 2376.8700000000 1.1300000000 519 4460 2.0000000000 1 1 2376.2200000000 100.0000000000 10 100 139.7000000000 False False 81 94 103 162 64 139 69 56 155 474 4432 2381.1600000000 103 4432 51 48 2380.5500000000 2381.5400000000 0.9900000000 521 15323 1.0000000000 1 1 2381.1600000000 100.0000000000 48 100 479.6250000000 False False 446 772 457 417 382 535 457 557 410 321 550 566 598 462 365 644 444 880 726 737 341 858 361 347 540 462 394 583 678 436 612 448 412 587 191 405 375 538 299 386 273 463 315 306 547 549 314 276 416519bb-55ee-4191-9e7b-504a4dcb663f NA A243002 101 True False False 1 4433 2400.8700000000 103 4433 48 48 2400.4800000000 2401.2800000000 0.8000000000 525 3529 0.0909090909 1 33 2400.8900000000 4973.9930024335 48 100 2683.7708333333 False False 2773 5590 3261 2442 2381 2647 2687 2994 1663 1336 3268 2618 2879 2148 2004 3779 3495 4706 3669 3560 1653 3100 2069 3593 2625 2910 2312 4687 2444 3004 2403 2623 1732 2343 2472 2722 2483 2503 1801 2726 1191 2667 2965 2109 2451 2214 1348 1771 4434 2434.2900000000 103 4434 51 49 2433.5700000000 2434.9800000000 1.4100000000 534 7347 1.0000000000 1 1 2434.2900000000 100.0000000000 49 100 373.7551020408 False False 465 996 457 366 243 313 420 352 372 375 399 306 293 368 314 470 413 454 435 516 292 345 384 529 338 323 311 287 408 267 301 401 310 345 374 385 334 263 336 427 283 180 354 338 442 356 385 336 353 4435 2450.3700000000 103 4435 41 33 2449.4600000000 2451.3900000000 1.9300000000 537 2366 3.0000000000 1 1 2450.3700000000 100.0000000000 33 100 140.0909090909 False False 220 308 58 152 183 112 158 195 155 176 69 114 167 102 68 90 156 153 197 99 73 132 127 68 308 120 76 94 173 189 101 176 54 4436 2470.6200000000 103 4436 48 48 2470.0500000000 2471.0600000000 1.0100000000 543 4735 0.7500000000 1 4 2470.5500000000 572.4661171764 48 100 1531.0625000000 False False 1183 2339 1485 1400 1294 1420 1524 1857 1090 1127 1700 1661 1882 1120 1188 2298 1613 2742 2085 2227 1226 2204 1226 1790 1489 1584 1424 2685 1433 1462 1426 1290 1153 1340 1315 1593 1433 1590 1062 1786 670 1530 1573 1140 1388 1501 985 958 4437 2479.1200000000 103 4437 8 8 2478.3300000000 2479.4200000000 1.0900000000 544 11259 1.0000000000 1 1 2479.1200000000 100.0000000000 8 100 86.0000000000 False False 77 86 65 53 52 198 53 104 4438 2489.6400000000 103 4438 73 44 2488.4400000000 2490.8400000000 2.4000000000 545 12287 1.0000000000 1 1 2489.6400000000 100.0000000000 44 100 103.1363636363 False False 97 166 87 65 103 120 119 74 87 85 124 129 127 75 119 129 84 152 102 153 125 160 99 122 64 130 90 181 74 56 94 92 89 115 92 77 59 131 81 74 93 85 78 80 4439 2498.3000000000 103 4439 9 8 2498.0800000000 2498.5000000000 0.4200000000 546 13605 1.0000000000 1 1 2498.3000000000 100.0000000000 8 100 71.6250000000 False False 66 64 64 78 66 91 65 79 4440 2503.6300000000 103 4440 13 11 2503.1200000000 2504.2900000000 1.1700000000 547 5076 1.0000000000 1 1 2503.6300000000 100.0000000000 11 100 72.2727272727 False False 58 78 62 99 84 78 59 65 62 58 92 4441 2511.2600000000 103 4441 48 28 2509.9100000000 2513.0700000000 3.1600000000 548 6844 1.0000000000 1 1 2511.2600000000 100.0000000000 28 100 105.3214285714 False False 81 90 89 121 83 104 101 97 92 87 114 95 126 83 106 104 126 75 96 101 140 104 59 72 61 346 84 112 4442 2518.1700000000 103 4442 9 9 2517.7800000000 2518.5700000000 0.7900000000 549 7967 1.0000000000 1 1 2518.1700000000 100.0000000000 9 100 81.1111111111 False False 91 108 123 68 71 73 76 51 69 4443 2523.8400000000 103 4443 48 31 2522.0100000000 2525.9900000000 3.9800000000 550 9411 1.0000000000 2 2 2524.5800000000 101.9805196438 31 100 77.9677419354 False False 95 74 68 56 101 69 69 73 113 61 105 90 83 83 120 60 59 57 101 53 67 81 62 65 76 57 137 59 79 78 66 4444 2548.2000000000 103 4444 48 46 2547.5100000000 2548.7500000000 1.2400000000 555 10486 1.0000000000 1 1 2548.2000000000 100.0000000000 46 100 558.5434782608 False False 134 127 441 371 728 600 818 412 655 565 550 567 453 831 920 96 882 717 417 864 912 539 393 479 497 715 832 611 225 460 74 639 702 603 586 548 625 691 688 392 306 504 658 599 827 440 4445 2552.7200000000 103 4445 11 11 2552.5200000000 2552.9500000000 0.4300000000 556 9338 1.0000000000 1 2 2552.8000000000 178.6961090367 11 100 280.2727272727 False False 316 745 410 433 80 119 72 251 340 70 247 4446 2557.3400000000 103 4446 23 19 2556.7100000000 2558.0000000000 1.2900000000 557 12892 1.0000000000 1 1 2557.3400000000 100.0000000000 19 100 94.2105263157 False False 93 111 80 131 58 96 104 107 119 64 129 78 98 73 71 104 85 121 68 4447 2564.6100000000 103 4447 61 48 2563.5700000000 2565.6500000000 2.0800000000 559 14236 1.0000000000 1 1 2564.6100000000 100.0000000000 48 100 316.3333333333 False False 354 545 532 301 262 279 251 326 220 221 409 283 308 286 224 404 447 459 290 369 246 402 260 318 211 293 338 361 334 344 334 307 268 400 199 261 287 293 294 247 117 296 306 730 235 352 213 168 4448 2577.1000000000 103 4448 30 22 2576.3300000000 2578.0400000000 1.7100000000 561 6006 1.0000000000 1 1 2577.1000000000 100.0000000000 22 100 122.9545454545 False False 100 150 95 76 160 137 190 60 92 167 146 146 182 113 66 83 77 72 99 182 148 164 4449 2582.2400000000 103 4449 66 42 2581.1900000000 2583.1200000000 1.9300000000 562 7456 1.0000000000 1 1 2582.2400000000 100.0000000000 42 100 112.1428571428 False False 74 124 57 125 112 108 161 90 112 96 107 91 120 142 101 204 149 91 68 160 125 117 140 127 147 120 122 120 80 120 96 111 77 126 84 112 125 134 110 109 58 58 4450 2601.9100000000 103 4450 55 55 2601.2400000000 2602.3800000000 1.1400000000 566 8895 1.0000000000 1 1 2601.9100000000 100.0000000000 55 100 989.5272727272 False False 1179 648 1030 1224 849 1070 894 572 1013 1401 768 1028 575 1186 827 980 1074 835 1392 931 820 916 1056 758 1173 1250 1253 1170 1000 805 757 1207 1017 938 894 1090 1129 1016 1263 841 1034 1240 1104 977 879 1372 789 666 682 806 814 967 1255 1238 772 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 4451 2616.6100000000 103 4451 53 53 2614.8600000000 2617.0900000000 2.2300000000 569 1103 0.9310344827 1 87 2616.6300000000 43074.0513236890 53 100 284189.3207547170 False False 288356 253501 291963 304133 333721 305192 291842 470 304782 383 368655 385798 292090 1989 344711 299996 334397 426257 281112 994 277778 298108 291486 294472 375695 296237 360310 297147 295162 291245 347532 304218 376396 276647 319314 311445 399050 349309 309060 298589 304014 301865 374128 294343 1873 982 287172 329003 288484 358676 318606 395736 327610 4452 2619.6400000000 103 4452 15 15 2619.1600000000 2620.2900000000 1.1300000000 569 1128 0.4761904761 1 21 2619.6400000000 7185.1143943580 15 100 196618.9333333330 False False 88633 104243 297596 191601 359488 202067 125830 102382 337488 81123 275731 155906 183085 112858 331253 4453 2621.7000000000 103 4453 21 19 2621.1400000000 2622.6800000000 1.5400000000 569 1107 1.1666666666 1 6 2621.6600000000 6400.8453493403 19 100 155302.0526315790 False False 35477 68786 168732 188507 185436 211324 62095 217547 190653 217942 190932 176657 175941 197332 178382 151267 166262 128639 38828 4454 2623.3900000000 103 4454 7 7 2623.3000000000 2624.0000000000 0.7000000000 570 13717 1.0000000000 1 1 2623.3900000000 100.0000000000 7 100 151199.0000000000 False False 154548 170916 91 239298 320106 81 173353 4455 2624.7300000000 103 4455 7 7 2624.3400000000 2625.1800000000 0.8400000000 571 14702 1.0000000000 1 1 2624.7300000000 100.0000000000 7 100 97639.8571428571 False False 408185 71 274811 135 92 131 54 4456 2627.7400000000 103 4456 59 37 2625.5200000000 2629.4500000000 3.9300000000 571 5399 1.0000000000 1 1 2627.7400000000 100.0000000000 37 100 11906.6216216216 False False 106 437131 103 83 96 114 113 95 77 94 100 78 143 84 96 105 79 71 102 92 71 81 121 88 84 86 157 101 65 79 102 100 90 104 73 87 94 4457 2631.5400000000 103 4457 53 37 2629.8500000000 2633.2400000000 3.3900000000 571 8129 1.0000000000 1 1 2631.5400000000 100.0000000000 37 100 98.6486486486 False False 110 142 99 63 63 87 88 115 159 74 142 135 52 96 82 109 107 89 71 94 73 110 81 99 75 100 133 139 160 80 115 87 95 75 86 76 89 4458 2634.6400000000 103 4458 27 23 2633.7700000000 2635.8900000000 2.1200000000 572 9585 1.0000000000 1 1 2634.6400000000 100.0000000000 23 100 100.8260869565 False False 78 110 97 109 62 69 85 155 81 109 115 56 79 75 92 114 120 149 76 233 100 90 65 4459 2638.7000000000 103 4459 86 46 2636.9000000000 2640.2900000000 3.3900000000 574 10647 1.0000000000 1 1 2638.7000000000 100.0000000000 46 100 135.4130434782 False False 138 231 77 82 105 199 85 55 138 150 135 116 100 138 178 147 168 189 104 188 136 106 127 192 79 78 145 566 75 225 86 152 91 81 173 117 151 106 124 113 139 89 70 79 119 87 4460 2641.2500000000 103 4460 13 10 2640.7100000000 2642.2900000000 1.5800000000 575 11793 1.0000000000 1 1 2641.2500000000 100.0000000000 10 100 87.0000000000 False False 105 116 79 87 74 135 62 60 52 100 4461 2649.1400000000 103 4461 60 47 2647.9500000000 2649.8900000000 1.9400000000 578 13037 1.0000000000 1 1 2649.1400000000 100.0000000000 47 100 388.5319148936 False False 117 199 132 451 294 515 342 470 343 454 316 365 590 387 624 596 119 543 167 550 539 454 458 301 312 293 517 541 278 465 175 521 597 458 430 516 445 474 308 306 321 356 86 254 513 517 252 0395cf9d-b000-48f1-b131-2a0fa4bbdfb7 NA A269002 101 True False False 1 4462 2657.2300000000 103 4462 51 51 2656.8100000000 2657.6800000000 0.8700000000 580 3408 0.8064516129 1 31 2657.2200000000 6162.5463841115 51 100 3029.2156862745 False False 3835 5339 3228 2183 3485 3618 4128 3397 2167 2504 3517 424 3231 3190 2261 3403 3113 153 4906 3821 3164 4611 3305 3092 2345 3033 2554 3774 2669 3307 1932 3619 4343 3844 3247 2213 2170 3659 2378 3633 2394 3619 931 653 3299 2780 2931 5178 2818 3119 1973 4463 2665.1800000000 103 4463 69 39 2663.8200000000 2666.9100000000 3.0900000000 582 1491 1.0000000000 1 1 2665.1800000000 100.0000000000 39 100 114.8461538461 False False 108 177 124 90 62 116 97 149 120 80 189 83 109 109 54 109 58 139 140 115 131 57 165 113 80 109 173 142 144 74 129 85 76 170 68 177 104 114 140 4464 2673.9600000000 103 4464 86 44 2671.9600000000 2675.7500000000 3.7900000000 585 6275 1.0000000000 1 1 2673.9600000000 100.0000000000 44 100 115.1136363636 False False 69 289 187 128 82 86 99 117 109 138 144 154 93 120 62 166 132 79 134 93 191 74 162 100 115 114 96 122 110 80 57 59 118 125 123 63 105 147 77 128 113 80 157 68 a1d6c197-b0ba-40b0-90fa-3b882bd372e6 NA A271004 101 True False False 1 4465 2684.5900000000 103 4465 50 49 2684.0200000000 2685.0200000000 1.0000000000 588 6293 0.8000000000 2 5 2684.5700000000 341.2216312877 49 100 1033.3673469387 False False 1168 1450 1175 696 1068 1290 1310 969 716 711 1174 148 1043 1054 777 1340 990 1463 1371 1197 1523 1045 1069 781 1080 858 1345 956 1170 739 1155 1354 1018 836 870 867 1164 770 1256 685 1219 339 977 956 921 1785 996 1075 716 4466 2691.8900000000 103 4466 55 42 2690.7700000000 2693.6400000000 2.8700000000 590 10259 1.0000000000 1 1 2691.8900000000 100.0000000000 42 100 289.0238095238 False False 607 1530 728 211 243 82 159 251 146 260 81 132 179 286 704 350 276 550 78 200 310 208 283 99 268 88 450 235 628 123 97 210 109 266 199 117 192 250 545 150 118 141 c18516d2-27c6-4a2d-b6ae-02a6d90e5610 D270080 A270009 101 True False False 1 4467 2698.0200000000 103 4467 50 48 2697.3100000000 2698.6600000000 1.3500000000 593 4862 0.3076923076 3 13 2697.6800000000 558.4536815927 48 100 875.8125000000 False False 150 551 428 438 700 1150 947 1553 624 1021 892 860 948 823 1073 1312 568 1828 1253 1000 728 1522 775 933 684 994 974 1658 737 585 604 121 1065 997 900 999 863 1036 1102 974 480 472 698 170 1036 1008 1102 703 4468 2705.2800000000 103 4468 47 36 2704.1700000000 2706.1300000000 1.9600000000 594 12659 1.0000000000 1 1 2705.2800000000 100.0000000000 36 100 160.8888888888 False False 316 662 326 118 122 87 169 128 134 69 118 84 145 412 138 140 133 182 180 86 146 68 146 200 79 285 111 77 98 149 75 100 279 89 84 57 4469 2712.1900000000 103 4469 103 50 2709.6600000000 2713.6800000000 4.0200000000 596 13653 1.0000000000 1 1 2712.1900000000 100.0000000000 50 100 304.7200000000 False False 826 1697 719 154 153 150 204 180 78 117 204 165 176 161 135 105 257 85 1652 333 304 160 262 190 201 243 128 122 164 393 99 695 186 1336 193 112 247 225 123 101 179 246 79 369 233 352 146 189 244 164 695ee371-8df9-4915-942e-8b5ea4c7cf09 Trehalose, alpha,alpha'- Sugar (Disaccharide) M000671 101 D-, alpha-, D- alpha'- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 99-20-7 ChEBI:16551 C01083 trehalose 1a695ffd-3a06-4b79-a4c1-a600d9563358 Trehalose, alpha,alpha'-, D- (8TMS) A274002 101 C36H86O11Si8 True False False 1 4470 2719.8100000000 103 4470 48 48 2719.4800000000 2720.2700000000 0.7900000000 598 964 0.8709677419 3 31 2719.8500000000 1650.3128463067 48 100 5078.3125000000 False False 3549 7060 3475 5700 5102 5703 6182 6919 4838 4691 6025 5102 6037 5160 3489 6906 3831 5583 5332 6889 4092 6100 5630 6187 4729 4868 5334 5875 4379 4558 4364 3388 3742 3798 5391 5411 5859 5138 3906 6696 2491 5692 5868 3315 5587 5043 3415 5330 6129e707-5ea7-469b-8ef5-99b8c86d4240 NA A275004 101 True False False 1 4471 2731.3800000000 103 4471 48 48 2730.9800000000 2731.9100000000 0.9300000000 600 2461 0.8333333333 2 12 2731.3300000000 1023.6790774703 48 100 2934.9166666666 False False 3339 6323 3468 2435 3157 2644 3439 4669 1646 1513 3246 2832 4060 2066 1272 5075 3761 4584 4791 4154 1337 4927 1932 2549 3055 3943 2191 2908 2387 3569 2609 3654 1038 2100 2195 3615 2200 3628 1178 3935 704 2722 3355 2586 2957 1974 1131 2023 4472 2739.2200000000 103 4472 34 22 2737.9500000000 2740.5900000000 2.6400000000 601 6997 1.0000000000 1 1 2739.2200000000 100.0000000000 22 100 133.3181818181 False False 152 294 87 124 73 77 113 303 116 117 80 67 181 118 245 135 123 133 98 111 75 111 4473 2743.2900000000 103 4473 43 33 2742.1200000000 2744.3400000000 2.2200000000 602 9469 1.0000000000 1 1 2743.2900000000 100.0000000000 33 100 173.2424242424 False False 266 497 467 115 86 110 156 68 58 211 75 62 214 246 219 218 357 158 247 98 170 63 161 112 243 66 97 66 126 99 147 324 115 4474 2748.1200000000 103 4474 39 34 2747.3200000000 2748.7300000000 1.4100000000 604 10883 1.0000000000 1 1 2748.1200000000 100.0000000000 34 100 116.3235294117 False False 166 220 173 80 103 130 120 75 112 86 75 206 115 69 146 119 85 119 89 136 101 181 141 70 78 77 102 77 123 91 185 120 122 63 4475 2760.4400000000 103 4475 80 48 2758.2100000000 2761.7500000000 3.5400000000 609 11911 1.0000000000 1 1 2760.4400000000 100.0000000000 48 100 278.6875000000 False False 561 1312 569 165 279 212 201 289 163 139 240 156 169 196 121 424 823 370 335 500 104 207 164 301 136 244 134 280 163 354 174 626 109 227 175 243 138 340 84 306 73 268 240 527 171 109 99 157 4476 2773.3900000000 103 4476 76 47 2772.3200000000 2774.5400000000 2.2200000000 613 13244 0.6666666666 3 3 2773.3000000000 100.0000000000 47 100 224.8936170212 False False 252 339 314 247 236 222 202 334 142 115 289 361 292 213 171 270 138 298 274 255 173 356 120 238 266 251 252 251 119 204 250 191 120 195 184 279 273 302 119 246 63 152 178 250 264 155 155 4477 2779.7200000000 103 4477 8 7 2779.4700000000 2780.1800000000 0.7100000000 614 14265 1.0000000000 1 1 2779.7200000000 100.0000000000 7 100 123.8571428571 False False 71 295 125 119 119 67 71 5b46dd57-1d7a-4dcc-8c71-e769d018aa44 D278931 A278013 101 True False False 1 4478 2786.3400000000 103 4478 55 55 2785.8000000000 2786.7000000000 0.9000000000 615 609 0.8571428571 2 7 2786.3400000000 251.5571552862 55 100 2127.3272727272 False False 2333 1548 2564 2289 1915 2550 1967 962 2630 2589 2118 1944 985 2295 1449 2377 2183 1859 3014 1629 1409 2458 2541 1945 2544 2316 2322 2504 2665 1896 1686 2523 2437 1868 1931 2370 2106 2623 2789 1937 2168 2656 2709 2023 1569 2660 1624 1011 1544 1713 1549 2655 2825 2564 1663 92539660-12ad-4c0d-9dea-43d836c92998 NA A279007 101 True False False 1 4479 2798.6600000000 103 4479 55 55 2798.0400000000 2799.1100000000 1.0700000000 617 425 0.7857142857 5 28 2798.7500000000 1474.4820365914 55 100 11047.8727272727 False False 10230 6098 12862 12047 9921 10024 9545 2572 13358 14467 9573 10949 5136 18414 1421 13804 17444 6241 22357 5815 10683 14760 10827 10828 15060 13823 16238 11039 18484 7829 4555 12760 16121 9833 4068 16285 13366 14357 9389 7542 11702 12213 13838 9905 8654 13255 10178 1740 9471 9760 3672 18181 18053 11806 5080 4480 2817.5400000000 103 4480 63 53 2816.2800000000 2818.5100000000 2.2300000000 620 3295 1.5000000000 1 2 2817.4900000000 240.4362897810 53 100 548.8490566037 False False 1037 546 407 300 666 234 261 1613 1340 641 146 534 852 375 1240 123 1217 279 306 1064 303 328 647 1040 539 379 1252 496 112 684 305 720 121 590 1341 404 549 164 232 174 336 158 377 388 191 197 755 463 156 635 1488 295 89 4481 2826.0000000000 103 4481 62 53 2824.5800000000 2827.2300000000 2.6500000000 625 10804 1.0000000000 1 1 2826.0000000000 100.0000000000 53 100 318.3773584905 False False 440 353 256 210 435 164 289 415 627 140 186 428 188 274 566 175 765 141 158 310 379 300 501 437 570 224 474 255 175 339 392 253 176 535 578 347 335 170 139 206 216 168 457 315 205 103 459 306 97 264 522 330 127 4482 2855.2400000000 103 4482 81 45 2852.4800000000 2857.6700000000 5.1900000000 634 12136 1.0000000000 1 1 2855.2400000000 100.0000000000 45 100 139.8666666666 False False 94 295 159 72 119 169 141 169 100 87 200 220 104 110 88 89 210 108 237 131 157 188 110 99 151 276 97 151 170 89 185 113 110 167 99 57 133 77 124 163 138 167 164 109 98 4483 2868.7100000000 103 4483 28 22 2867.5600000000 2869.8400000000 2.2800000000 637 13160 1.0000000000 1 1 2868.7100000000 100.0000000000 22 100 119.8636363636 False False 74 136 98 287 61 61 118 297 122 193 78 51 65 104 173 114 74 150 70 139 110 62 4484 2874.1200000000 103 4484 43 31 2873.0500000000 2875.4200000000 2.3700000000 638 14475 1.0000000000 1 1 2874.1200000000 100.0000000000 31 100 133.8064516129 False False 85 359 327 109 133 132 86 104 131 98 101 81 208 123 176 167 88 70 61 102 61 159 181 87 93 210 171 164 126 64 91 22dc410b-13f7-4989-9fd7-9c8508689d3f D288804 A288013 101 True False False 1 4485 2883.0100000000 103 4485 54 48 2882.2600000000 2883.7200000000 1.4600000000 641 49 1.0000000000 2 5 2883.0100000000 138.9341205816 48 100 646.3958333333 False False 693 1161 502 545 682 629 971 1151 341 279 824 638 929 482 196 1057 506 914 1197 1208 248 1294 438 582 701 1041 497 726 486 545 511 696 139 428 546 819 602 997 175 1034 98 628 654 478 750 348 156 505 4486 2897.2300000000 103 4486 9 8 2896.9600000000 2897.8500000000 0.8900000000 643 6429 1.0000000000 1 1 2897.2300000000 100.0000000000 8 100 76.1250000000 False False 75 74 78 73 55 93 87 74 4487 2903.6400000000 103 4487 58 47 2902.7000000000 2904.5200000000 1.8200000000 644 7593 1.0000000000 1 2 2903.2000000000 472.0675559252 47 100 270.5106382978 False False 335 477 537 195 206 323 206 347 166 250 320 222 222 215 378 169 405 174 499 305 364 263 414 133 185 282 337 178 245 235 245 307 396 174 213 170 324 273 220 88 242 216 196 344 283 321 115 4488 2927.5600000000 103 4488 28 21 2926.9400000000 2928.7000000000 1.7600000000 648 9064 1.0000000000 1 1 2927.5600000000 100.0000000000 21 100 103.0952380952 False False 136 90 168 155 134 164 107 70 95 81 112 84 86 59 147 83 74 52 98 100 70 4489 2931.2800000000 103 4489 38 24 2929.8900000000 2932.6900000000 2.8000000000 649 11430 1.0000000000 1 1 2931.2800000000 100.0000000000 24 100 109.8333333333 False False 165 79 152 73 94 100 73 100 82 98 67 159 124 108 95 62 109 165 93 181 133 87 70 167 f4a11f81-7a3f-42c1-880f-d585b690c87b Galactinol Conjugate (Hexosyl, Inositol) M000673 101 D- C12H22O11 InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5?,6-,7+,8+,9+,10-,11?,12-/m1/s1 3687-64-7 C01235 galactinol 996989cd-4161-4d87-948f-3e152ac4d4b0 Galactinol (9TMS) A299002 101 C39H94O11Si9 True False False 1 4490 2960.1000000000 103 4490 48 48 2959.4000000000 2960.6900000000 1.2900000000 654 4089 1.0000000000 4 5 2960.0900000000 100.9499735441 48 100 748.4375000000 False False 655 1340 820 732 645 573 907 662 645 1156 594 724 856 716 1064 746 508 613 742 962 1044 687 706 496 641 798 723 616 714 648 644 606 1057 633 849 668 942 763 1095 714 546 581 519 409 641 708 1092 725 4491 3042.9800000000 103 4491 7 7 3042.5600000000 3043.2500000000 0.6900000000 666 13796 1.0000000000 1 1 3042.9800000000 100.0000000000 7 100 72.7142857142 False False 83 72 74 87 65 63 65 0474c672-d911-40e4-8ab7-15fa4d072a9c NA A311002 101 True False False 1 4492 3071.9800000000 103 4492 48 48 3071.4700000000 3072.4900000000 1.0200000000 670 2116 0.8947368421 2 19 3071.9800000000 1014.7827128193 48 100 3889.0000000000 False False 5093 8417 6414 2948 2865 4440 3436 5215 2772 2799 4510 3452 3597 3221 4304 2921 8053 5071 3172 4896 3429 3524 2907 6427 2358 2483 4185 4633 2455 3980 3685 4124 3310 5102 3000 3500 3973 5056 3234 2825 765 2699 2898 3201 4693 4928 3759 1943 4493 3130.0300000000 103 4493 11 10 3129.6200000000 3131.1200000000 1.5000000000 684 5537 1.0000000000 1 1 3130.0300000000 100.0000000000 10 100 104.9000000000 False False 100 116 244 123 82 63 103 92 57 69 4494 3151.8900000000 103 4494 13 12 3151.4700000000 3152.3000000000 0.8300000000 692 7175 1.0000000000 1 1 3151.8900000000 100.0000000000 12 100 72.7500000000 False False 73 72 93 62 53 60 71 106 67 89 63 64 4495 3210.4400000000 103 4495 10 9 3210.0200000000 3210.8600000000 0.8400000000 715 8310 1.0000000000 1 1 3210.4400000000 100.0000000000 9 100 130.5555555555 False False 145 246 76 58 215 61 137 134 103 4496 3271.1500000000 103 4496 14 13 3270.7600000000 3271.4100000000 0.6500000000 740 9751 1.0000000000 1 1 3271.1500000000 100.0000000000 13 100 98.3076923076 False False 157 119 64 67 58 119 77 122 71 87 68 150 119 4497 3271.9100000000 103 4497 7 7 3271.8400000000 3272.2500000000 0.4100000000 741 11135 1.0000000000 1 1 3271.9100000000 100.0000000000 7 100 96.4285714285 False False 62 99 84 98 109 116 107 720eea6c-2455-46e5-9cfa-a6800c4e0d6f Raffinose Sugar (Trisaccharide) M000049 101 D- C18H32O16 InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 512-69-6 ChEBI:16634 C00492 raffinose 176f3289-5e77-4e1b-8695-fa71478f18f9 Raffinose (11TMS) A337002 101 C51H120O16Si11 True False False 1 4498 3323.7500000000 103 4498 48 48 3323.0400000000 3324.3900000000 1.3500000000 754 2904 0.6818181818 4 22 3323.7400000000 1055.8926852905 48 100 4028.4791666666 False False 4200 6067 6994 3104 2695 4514 3930 7256 2104 2496 3875 3488 5040 2697 6486 3963 5768 5487 4104 8574 2928 4360 2368 4884 2304 3263 4055 4011 2210 3079 3558 3679 3341 5231 2658 5132 4450 7788 2524 3009 473 2448 2273 2183 6501 4313 5536 1966 4499 3346.1200000000 103 4499 10 7 3345.3300000000 3346.3300000000 1.0000000000 760 14454 1.0000000000 1 1 3346.1200000000 100.0000000000 7 100 103.8571428571 False False 60 112 169 125 97 90 74 4500 3399.3700000000 103 4500 9 9 3399.0600000000 3399.9400000000 0.8800000000 775 5203 1.0000000000 1 1 3399.3700000000 100.0000000000 9 100 89.6666666666 False False 80 111 169 64 61 101 70 82 69 4501 3416.3600000000 103 4501 16 12 3415.6700000000 3416.7800000000 1.1100000000 778 6738 1.0000000000 1 1 3416.3600000000 100.0000000000 12 100 92.8333333333 False False 103 138 78 84 70 134 82 90 65 82 86 102 4502 956.3500000000 104 4502 29 29 955.7200000000 957.2200000000 1.5000000000 1 4809 0.8125000000 5 16 956.3600000000 2276.8304862451 29 100 8084.4482758620 False False 10503 1754 11277 2938 9515 10664 10391 5336 74 7965 10438 11979 7166 9187 11667 9123 8531 10750 10744 4291 1794 10764 9684 10479 7557 52 10312 7925 11589 4503 958.3600000000 104 4503 20 20 957.5300000000 958.9400000000 1.4100000000 3 5811 0.8571428571 5 14 958.3600000000 3440.0053136969 20 100 6661.1000000000 False False 10142 975 3825 10141 1234 11329 11825 8894 9241 2466 10837 8225 2934 10679 11590 9618 4322 499 1165 3281 4504 969.4700000000 104 4504 67 53 969.0300000000 970.7700000000 1.7400000000 8 7201 0.6666666666 2 3 969.4800000000 103.7022674361 53 100 167.0377358490 False False 234 162 97 209 198 91 188 205 148 94 167 187 180 147 214 97 179 282 67 155 199 187 168 217 207 228 210 155 117 208 206 168 120 118 127 97 158 190 246 183 229 180 168 160 180 155 55 57 116 225 199 219 100 4505 971.3200000000 104 4505 8 8 971.1300000000 971.5100000000 0.3800000000 8 11758 1.0000000000 1 1 971.3200000000 100.0000000000 8 100 228.6250000000 False False 277 160 775 235 84 58 66 174 4506 974.4200000000 104 4506 60 55 973.9400000000 975.8800000000 1.9400000000 9 3928 0.7500000000 2 4 974.3900000000 214.8451844104 55 100 290.7636363636 False False 354 387 165 315 350 136 180 221 374 402 237 359 278 264 333 284 128 374 317 123 414 366 361 379 278 322 308 295 439 307 174 313 361 359 373 215 198 111 343 377 342 349 400 347 339 269 211 200 101 118 271 389 324 273 185 4507 980.0000000000 104 4507 91 48 977.6000000000 982.6300000000 5.0300000000 9 15044 1.0000000000 1 1 980.0000000000 100.0000000000 48 100 155.2708333333 False False 202 66 101 146 268 144 94 183 125 234 146 134 146 152 207 77 195 126 264 153 123 237 182 123 199 158 99 188 127 114 150 185 275 165 100 149 99 77 114 101 225 150 194 117 231 157 150 101 4508 988.5800000000 104 4508 62 48 987.9300000000 989.4600000000 1.5300000000 11 6079 1.0000000000 1 1 988.5800000000 100.0000000000 48 100 100.3958333333 False False 123 143 75 141 86 64 69 110 59 92 144 55 96 94 141 98 105 104 147 111 79 86 59 131 147 127 78 119 137 103 103 65 139 70 76 101 125 68 97 93 107 69 126 73 65 125 103 91 4509 1000.1200000000 104 4509 55 45 999.4800000000 1000.8700000000 1.3900000000 17 7434 1.0000000000 1 1 1000.1200000000 100.0000000000 45 100 86.7777777777 False False 63 54 75 53 66 71 101 58 130 96 51 105 111 82 122 76 91 104 187 69 82 107 61 61 60 78 158 106 88 59 71 86 63 93 58 95 71 85 147 73 74 135 99 64 66 4510 1003.0600000000 104 4510 17 14 1002.1200000000 1003.8100000000 1.6900000000 19 8375 1.0000000000 1 1 1003.0600000000 100.0000000000 14 100 80.7142857142 False False 90 83 68 115 71 88 75 65 74 111 63 111 58 58 4511 1014.3800000000 104 4511 45 44 1013.4500000000 1016.4100000000 2.9600000000 24 9645 1.0000000000 1 1 1014.3800000000 100.0000000000 44 100 1280.8409090909 False False 150 2477 287 229 1504 671 1940 143 4749 1085 1561 1938 2978 1440 1468 544 2450 969 247 591 703 395 127 2493 453 659 725 1611 3285 70 1469 327 147 593 677 625 1239 3422 2647 3103 1072 848 410 1836 4512 1017.3900000000 104 4512 46 45 1016.8700000000 1018.3800000000 1.5100000000 24 5984 1.0000000000 1 2 1017.3800000000 1987.2531324263 45 100 956.3111111111 False False 1609 1225 1423 1051 373 1383 73 1456 1043 356 1879 1162 811 491 1636 1772 664 1474 388 1696 806 1461 332 554 951 2013 714 1583 1174 223 720 175 1435 908 1178 200 1110 1032 110 109 1078 1402 984 430 387 4513 1027.2400000000 104 4513 50 47 1025.8700000000 1028.8800000000 3.0100000000 27 12454 1.0000000000 1 1 1027.2400000000 100.0000000000 47 100 375.7021276595 False False 409 140 500 529 333 204 547 274 354 554 470 148 418 352 211 435 447 467 499 345 550 423 470 475 368 425 486 448 380 384 215 171 300 408 512 480 439 379 632 88 264 183 91 463 399 289 300 4514 1030.7200000000 104 4514 22 22 1030.2100000000 1031.7200000000 1.5100000000 29 13639 1.0000000000 1 1 1030.7200000000 100.0000000000 22 100 136.0000000000 False False 66 1014 71 159 62 144 88 137 93 58 177 131 77 95 126 62 58 84 70 78 80 62 4515 1078.7800000000 104 4515 88 53 1077.6400000000 1080.1300000000 2.4900000000 46 4763 1.0000000000 1 1 1078.7800000000 100.0000000000 53 100 170.0188679245 False False 174 197 202 209 177 195 240 160 204 284 151 124 171 171 136 109 101 221 183 155 193 182 172 149 168 123 180 143 102 172 166 183 127 180 165 218 139 160 136 209 156 177 128 211 102 191 82 168 166 221 221 220 137 4516 1084.8100000000 104 4516 53 53 1084.3400000000 1086.0800000000 1.7400000000 48 3142 0.9545454545 8 22 1084.8000000000 971.3515166001 53 100 4944.7169811320 False False 4703 3089 9056 3957 3740 8758 6446 2511 4064 3101 6626 3143 2713 7967 5507 9231 3283 3238 5181 5725 4604 3606 3607 5768 3888 3825 4370 4429 3289 6766 3970 4044 3366 3963 8708 8795 9560 3815 3839 3875 4125 3960 3105 3784 7281 5229 5622 6108 3792 4273 4913 2841 6911 4517 1088.5000000000 104 4517 50 48 1087.6300000000 1089.4900000000 1.8600000000 48 4679 0.9333333333 6 15 1088.5000000000 800.0181576275 48 100 1874.9583333333 False False 1798 2786 2926 84 205 2921 2651 3193 629 2730 2342 831 1319 171 3072 3274 954 2241 2619 2757 1366 2496 2610 1959 2500 2892 557 2246 2228 2946 2752 279 222 91 2114 2770 1970 2290 2330 3204 2392 873 1132 181 1832 1387 2667 209 4518 1104.2100000000 104 4518 22 20 1103.6100000000 1104.6400000000 1.0300000000 56 4504 3.0000000000 1 1 1104.2100000000 100.0000000000 20 100 237.0000000000 False False 556 84 280 186 59 469 599 424 60 191 78 187 63 170 282 167 452 152 202 79 4519 1107.8000000000 104 4519 25 16 1106.7200000000 1108.6800000000 1.9600000000 58 10342 1.0000000000 1 1 1107.8000000000 100.0000000000 16 100 117.8750000000 False False 315 86 136 115 147 126 74 79 142 84 64 63 72 148 166 69 4520 1110.8000000000 104 4520 33 25 1109.9500000000 1111.8600000000 1.9100000000 59 8594 0.7500000000 3 4 1110.7800000000 100.0000000000 25 100 126.5600000000 False False 79 71 89 141 81 114 76 145 90 177 71 107 144 116 120 65 111 83 99 133 81 187 99 591 94 4521 1131.1400000000 104 4521 52 52 1130.0600000000 1132.1200000000 2.0600000000 70 1883 3.0000000000 1 1 1131.1400000000 100.0000000000 52 100 2032.8653846153 False False 239 3696 518 793 4726 2709 2634 275 2215 9290 1876 1821 2842 1583 2365 4454 984 905 4194 1013 97 539 215 806 1247 711 510 5418 813 81 1212 1300 3212 5142 780 2379 784 272 904 1154 1378 175 3976 2502 3262 3261 5207 798 1889 1534 579 4440 4522 1137.5200000000 104 4522 43 40 1136.7100000000 1138.4000000000 1.6900000000 71 15158 1.0000000000 1 1 1137.5200000000 100.0000000000 40 100 125.2250000000 False False 86 57 140 108 78 139 69 163 195 181 244 138 194 67 98 158 126 83 167 76 129 131 93 147 121 114 202 162 106 114 149 90 86 107 182 161 70 86 113 79 4523 1145.8200000000 104 4523 34 26 1145.3100000000 1146.3000000000 0.9900000000 72 5769 1.0000000000 1 1 1145.8200000000 100.0000000000 26 100 72.2307692307 False False 92 58 71 55 89 66 76 59 57 99 85 61 71 73 69 76 75 72 89 93 51 67 86 62 54 72 4524 1152.3100000000 104 4524 7 7 1152.0300000000 1152.5000000000 0.4700000000 74 7562 1.0000000000 1 1 1152.3100000000 100.0000000000 7 100 136.0000000000 False False 100 489 63 62 72 59 107 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline 9605bd7c-d569-4828-ad7f-6ed100146953 Proline (1TMS) A117006 101 C8H17NO2Si True False False 1 4525 1178.5400000000 104 4525 40 40 1177.9800000000 1179.3400000000 1.3600000000 86 3774 0.8275862068 4 29 1178.6000000000 1466.4672391490 40 100 10523.0500000000 False False 18498 11424 8332 8838 3799 6744 15723 2450 8920 4903 5415 3359 12666 22554 24761 15979 29934 22290 2552 12516 10203 14640 2949 20467 3145 10749 6950 13018 2094 4847 14226 5419 15748 15376 4994 4561 16390 7295 2545 3649 4526 1180.2800000000 104 4526 7 7 1180.0600000000 1180.6400000000 0.5800000000 87 9788 1.0000000000 1 1 1180.2800000000 100.0000000000 7 100 4504.2857142857 False False 29002 490 478 186 517 427 430 4527 1185.2200000000 104 4527 50 50 1184.6600000000 1186.1200000000 1.4600000000 88 10959 1.0000000000 1 1 1185.2200000000 100.0000000000 50 100 357.0000000000 False False 294 305 398 399 471 405 261 135 183 422 497 402 500 389 428 504 136 309 301 356 126 414 369 437 350 330 451 448 341 339 397 465 290 439 221 413 356 452 317 305 314 123 340 431 520 129 456 487 306 389 4528 1196.7100000000 104 4528 50 41 1196.0200000000 1197.6300000000 1.6100000000 91 3756 0.4000000000 2 10 1196.7400000000 736.8851566995 41 100 337.6585365853 False False 171 130 315 124 121 363 750 61 167 186 474 1558 190 179 81 161 648 123 445 101 126 169 553 220 349 177 615 1125 392 102 326 95 710 120 375 79 118 282 472 852 239 4529 1200.4700000000 104 4529 21 18 1199.4200000000 1200.9100000000 1.4900000000 93 11947 1.0000000000 2 2 1200.3800000000 100.0000000000 18 100 68.3888888888 False False 72 80 71 68 66 65 95 91 64 74 61 76 51 58 64 58 66 51 4530 1201.5900000000 104 4530 10 8 1201.3500000000 1202.0500000000 0.7000000000 94 14833 1.0000000000 1 1 1201.5900000000 100.0000000000 8 100 89.2500000000 False False 88 57 134 118 72 62 95 88 4531 1204.9200000000 104 4531 8 7 1204.4700000000 1205.2200000000 0.7500000000 95 6612 1.0000000000 1 1 1204.9200000000 100.0000000000 7 100 66.7142857142 False False 63 54 72 69 62 81 66 4532 1206.6800000000 104 4532 12 10 1206.1400000000 1207.1100000000 0.9700000000 95 7928 1.0000000000 1 1 1206.6800000000 100.0000000000 10 100 118.7000000000 False False 180 60 100 208 152 85 127 122 95 58 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 4533 1236.0500000000 104 4533 54 54 1235.5200000000 1236.5900000000 1.0700000000 108 1612 1.0000000000 15 26 1236.1000000000 812.0075906025 54 100 4180.9259259259 False False 4627 4142 4638 4052 4429 3655 3378 4308 4964 3900 3740 3170 4355 3753 4672 4145 4100 5325 3835 4186 4836 4500 3634 4685 4440 4625 4823 4300 3414 3521 4681 4866 4296 3842 4085 4839 4190 4149 3785 4588 4521 4732 3943 4104 4768 3603 3244 3575 3661 4101 4120 4489 4271 3165 4534 1241.5100000000 104 4534 15 10 1241.0200000000 1242.2800000000 1.2600000000 110 3526 0.4000000000 3 5 1241.3500000000 128.3836656649 10 100 104.4000000000 False False 108 108 85 57 173 100 77 111 88 137 4535 1253.0400000000 104 4535 50 49 1252.4400000000 1254.0200000000 1.5800000000 114 4352 0.9122807017 23 57 1253.0500000000 1702.0822419830 49 100 4055.7551020408 False False 3537 7419 2453 5274 4294 3698 3845 6025 2890 1666 5045 4873 3393 3786 2677 4165 76 4428 6503 4947 5970 2036 5957 3766 4724 5326 4850 4363 6581 3975 2761 5194 3421 1361 5047 4244 5800 4667 4946 1646 6329 1379 3175 3251 2852 4978 4285 2103 2751 4536 1259.9400000000 104 4536 55 55 1259.3200000000 1260.6500000000 1.3300000000 118 9068 2.0000000000 1 1 1259.9400000000 100.0000000000 55 100 1280.9818181818 False False 1362 1260 2366 1046 1038 1353 1528 740 1402 891 1796 773 809 1468 688 1232 1422 829 849 1294 838 1577 1533 1175 3345 862 1126 1890 1710 1423 1419 960 1704 892 1099 1482 2202 1167 1887 902 1247 1109 1685 717 1161 822 928 673 1404 1609 1125 1303 1160 838 1334 4537 1262.6600000000 104 4537 15 15 1262.4000000000 1262.9800000000 0.5800000000 118 14406 1.0000000000 1 1 1262.6600000000 100.0000000000 15 100 248.8666666666 False False 90 393 854 86 384 91 64 74 230 224 159 56 458 166 404 4538 1272.3900000000 104 4538 63 52 1271.7900000000 1273.4300000000 1.6400000000 121 4269 1.0000000000 1 1 1272.3900000000 100.0000000000 52 100 206.0576923076 False False 74 250 266 223 193 203 260 57 273 73 108 105 66 268 176 199 158 118 302 384 565 379 379 116 301 160 181 281 325 151 337 205 161 340 245 71 331 213 293 129 329 54 226 64 59 121 165 178 237 173 84 106 4539 1289.9300000000 104 4539 52 48 1289.5300000000 1290.6700000000 1.1400000000 128 3953 21.0000000000 1 1 1289.9300000000 100.0000000000 48 100 233.6666666666 False False 211 442 173 268 232 206 207 232 193 182 219 325 185 247 239 197 285 320 249 266 175 317 271 237 249 219 248 342 294 171 228 169 113 239 285 264 248 196 212 337 155 174 153 149 256 269 204 164 4540 1296.2800000000 104 4540 38 35 1295.7700000000 1296.8600000000 1.0900000000 130 2028 3.0000000000 1 1 1296.2800000000 100.0000000000 35 100 536.6571428571 False False 226 391 2126 91 140 445 1249 264 108 257 112 2180 2250 280 468 218 841 213 226 138 919 196 278 385 667 81 217 72 386 221 1430 1077 292 126 213 4541 1301.9400000000 104 4541 48 38 1300.7900000000 1302.6900000000 1.9000000000 132 10244 1.0000000000 1 1 1301.9400000000 100.0000000000 38 100 126.1842105263 False False 88 178 149 86 97 185 110 80 79 87 103 209 86 89 103 166 162 61 94 80 130 107 152 137 86 108 97 61 79 63 211 68 83 119 152 605 55 190 4542 1309.2100000000 104 4542 29 26 1308.4800000000 1309.7000000000 1.2200000000 136 11480 1.0000000000 1 3 1309.2100000000 155.9307876388 26 100 89.9230769230 False False 58 114 63 57 97 181 113 62 92 79 64 173 110 71 67 55 61 79 72 85 67 131 116 73 134 64 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 4543 1319.1900000000 104 4543 49 49 1318.7800000000 1319.6200000000 0.8400000000 140 3075 0.9473684210 15 57 1319.2300000000 2282.7887776752 49 100 4255.0816326530 False False 1149 2393 1298 4782 3467 3675 5826 3833 56 4187 4454 4252 4161 5388 3587 5532 5510 1460 4837 4845 5462 6252 4579 4399 6400 4514 3906 4192 6701 4259 2527 4543 1170 6623 2444 5677 5016 5492 3775 6213 4588 4914 5304 4068 2035 3310 5337 5730 4377 4544 1345.1600000000 104 4544 10 10 1344.7000000000 1345.5800000000 0.8800000000 153 3518 2.0000000000 1 1 1345.1600000000 100.0000000000 10 100 68.1000000000 False False 63 53 64 53 92 94 54 56 93 59 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 4545 1350.0300000000 104 4545 47 46 1349.5200000000 1350.3600000000 0.8400000000 154 4216 0.8627450980 45 51 1350.0200000000 227.2936340580 46 100 596.1086956521 False False 245 491 898 250 290 844 1286 408 411 979 497 2527 217 102 2410 308 425 541 1034 95 364 252 586 394 865 266 404 201 409 903 460 580 372 229 396 322 839 331 104 1716 1644 314 455 334 64 359 4546 1354.0800000000 104 4546 54 54 1353.5500000000 1354.6600000000 1.1100000000 155 5661 1.0000000000 1 2 1354.0200000000 125.8389660953 54 100 492.9444444444 False False 398 605 513 432 355 413 486 478 321 357 456 911 379 399 61 388 360 458 1061 456 460 586 288 390 384 934 329 487 400 357 369 405 323 514 458 360 443 1085 349 529 408 481 386 1140 384 429 964 545 424 572 329 399 954 467 4547 1368.5700000000 104 4547 19 17 1368.2100000000 1369.0500000000 0.8400000000 161 7132 1.0000000000 1 2 1368.6200000000 170.4194680043 17 100 102.1176470588 False False 128 71 92 124 181 173 68 54 79 72 58 105 119 64 161 128 59 4548 1373.7800000000 104 4548 60 47 1373.2700000000 1374.5800000000 1.3100000000 163 5670 0.4285714285 6 7 1373.7800000000 232.5383673444 47 100 143.1276595744 False False 115 165 85 157 145 163 125 208 230 158 115 179 146 160 236 154 204 122 133 196 120 123 153 141 112 233 180 111 92 77 92 150 118 110 96 107 124 281 138 117 82 101 138 135 122 140 138 4549 1390.2100000000 104 4549 48 48 1389.7200000000 1390.5000000000 0.7800000000 171 4967 9.0000000000 3 3 1390.2100000000 100.0000000000 48 100 409.7291666666 False False 262 597 420 279 363 327 302 287 470 715 327 323 220 482 775 379 428 422 299 679 676 711 461 272 314 316 503 314 389 313 280 247 532 482 385 271 404 317 694 436 468 285 315 252 326 413 591 344 4550 1400.8100000000 104 4550 49 48 1400.5700000000 1401.1700000000 0.6000000000 178 12052 1.0000000000 1 1 1400.8100000000 100.0000000000 48 100 341.7500000000 False False 676 1276 649 229 273 212 309 240 203 294 260 161 307 201 261 454 1325 410 317 373 297 355 250 339 263 297 233 383 218 407 239 609 217 187 230 241 192 241 235 325 175 296 333 583 276 224 152 177 4551 1405.7600000000 104 4551 57 48 1405.2400000000 1406.2100000000 0.9700000000 180 4937 12.0000000000 2 2 1405.7600000000 100.0000000000 48 100 200.3333333333 False False 116 253 133 165 214 165 256 259 113 125 276 226 259 132 90 326 234 323 307 220 160 385 180 217 227 262 143 382 197 212 142 156 107 104 170 240 162 209 104 318 91 187 246 109 225 145 159 185 4552 1411.0900000000 104 4552 48 48 1410.8300000000 1411.4100000000 0.5800000000 182 2892 6.0000000000 2 4 1411.1000000000 301.6712825496 48 100 681.4375000000 False False 400 649 887 513 568 721 711 481 802 881 772 717 589 749 859 802 565 621 514 1411 916 1068 872 537 443 771 984 536 627 473 653 510 878 851 517 476 641 641 765 659 666 641 586 280 673 742 519 572 4553 1417.6500000000 104 4553 59 55 1417.2800000000 1418.5400000000 1.2600000000 186 4292 1.0000000000 1 1 1417.6500000000 100.0000000000 55 100 392.5090909090 False False 414 1171 209 552 338 437 298 123 257 71 483 447 73 354 119 574 376 467 476 208 112 1353 383 359 310 519 361 508 359 322 339 434 393 575 279 498 471 309 511 612 334 593 264 387 374 133 317 114 341 261 306 389 471 447 403 4554 1421.2700000000 104 4554 10 8 1420.7800000000 1421.5700000000 0.7900000000 188 3447 0.3000000000 10 10 1421.0700000000 100.0000000000 8 100 149.0000000000 False False 169 70 172 220 94 178 96 193 4555 1428.6600000000 104 4555 64 43 1427.9100000000 1429.2500000000 1.3400000000 192 8711 1.0000000000 1 1 1428.6600000000 100.0000000000 43 100 80.3255813953 False False 82 79 72 70 82 100 73 67 87 87 59 74 93 97 65 84 82 94 60 68 67 114 74 69 62 93 95 68 60 88 96 71 57 147 78 74 90 80 73 89 69 87 78 4556 1453.2500000000 104 4556 53 47 1452.5500000000 1453.5600000000 1.0100000000 201 9225 1.0000000000 2 2 1453.2600000000 100.0000000000 47 100 152.0638297872 False False 87 299 121 194 145 111 138 104 71 192 126 144 142 173 246 182 141 198 110 229 163 160 144 92 123 217 196 148 119 63 74 164 144 199 144 142 99 226 178 146 174 123 111 129 131 198 187 4557 1455.4200000000 104 4557 12 10 1454.9900000000 1455.6800000000 0.6900000000 202 11465 1.0000000000 1 1 1455.4200000000 100.0000000000 10 100 108.3000000000 False False 101 68 91 128 143 107 101 96 102 146 4558 1460.8800000000 104 4558 25 20 1460.3200000000 1461.3600000000 1.0400000000 206 12842 1.0000000000 1 1 1460.8800000000 100.0000000000 20 100 184.1500000000 False False 223 165 116 154 105 230 301 102 134 156 143 223 275 190 253 203 102 181 132 295 4559 1462.8500000000 104 4559 49 48 1462.2100000000 1463.3500000000 1.1400000000 206 13503 1.0000000000 1 1 1462.8500000000 100.0000000000 48 100 772.1250000000 False False 448 838 607 865 704 847 720 1222 785 708 1178 831 936 621 1268 2043 561 942 992 845 680 2402 461 748 371 777 666 490 539 474 723 231 577 360 519 1358 546 720 926 951 243 581 431 520 1210 334 753 510 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 4560 1475.7300000000 104 4560 49 49 1475.3200000000 1476.5400000000 1.2200000000 211 619 0.8965517241 67 87 1475.7400000000 268.0960885409 49 100 1173.8571428571 False False 372 803 599 844 923 1004 570 526 1137 3722 815 58 657 690 1417 3850 949 463 738 498 785 3976 698 1773 1076 640 649 1483 625 883 309 951 250 3569 1504 1022 629 904 444 3359 723 2348 754 959 462 790 1285 3211 823 4561 1480.9600000000 104 4561 26 25 1480.5700000000 1481.4300000000 0.8600000000 213 4530 2.0000000000 1 1 1480.9600000000 100.0000000000 25 100 75.7200000000 False False 71 177 82 62 55 59 84 60 90 101 94 83 69 90 65 51 57 87 78 66 57 62 52 63 78 4562 1488.7800000000 104 4562 50 48 1488.4200000000 1489.3400000000 0.9200000000 217 4631 5.0000000000 1 1 1488.7800000000 100.0000000000 48 100 212.9583333333 False False 377 734 410 181 165 161 188 124 160 158 140 182 192 170 178 164 565 216 183 164 169 141 204 262 165 164 197 279 208 212 168 343 180 119 205 158 196 103 234 218 143 155 162 340 143 171 153 218 4563 1499.9500000000 104 4563 58 43 1498.7600000000 1500.9100000000 2.1500000000 221 8567 1.0000000000 1 1 1499.9500000000 100.0000000000 43 100 81.5581395348 False False 77 107 91 90 61 115 71 101 63 84 55 114 76 76 119 53 82 72 76 107 104 88 71 62 75 88 70 76 73 76 88 69 69 81 74 86 59 60 117 90 62 105 74 4564 1508.0400000000 104 4564 23 21 1507.7300000000 1508.7100000000 0.9800000000 226 3614 1.0000000000 2 5 1507.9800000000 168.9708859112 21 100 111.4761904761 False False 77 87 70 112 78 140 193 81 64 59 71 73 367 88 89 89 57 74 186 162 124 4565 1513.7700000000 104 4565 13 11 1513.5200000000 1514.0700000000 0.5500000000 229 12015 1.0000000000 1 1 1513.7700000000 100.0000000000 11 100 94.4545454545 False False 88 158 57 70 106 117 93 83 84 61 122 4566 1519.1300000000 104 4566 23 19 1518.8200000000 1520.0900000000 1.2700000000 231 13355 1.0000000000 1 1 1519.1300000000 100.0000000000 19 100 83.6842105263 False False 96 134 225 61 61 73 55 111 68 66 78 67 64 74 75 55 67 79 81 4567 1521.8600000000 104 4567 29 23 1521.0800000000 1522.2900000000 1.2100000000 232 14653 1.0000000000 1 1 1521.8600000000 100.0000000000 23 100 86.9565217391 False False 114 84 70 72 62 66 79 104 104 112 87 60 98 83 87 68 107 103 66 81 129 68 96 4568 1526.4900000000 104 4568 53 52 1525.8200000000 1527.0400000000 1.2200000000 234 1352 6.0000000000 1 1 1526.4900000000 100.0000000000 52 100 589.8269230769 False False 420 448 438 658 671 597 587 80 780 642 832 54 604 689 539 765 806 737 99 507 630 707 552 878 643 744 494 598 572 816 654 624 439 516 397 799 634 610 574 696 510 1060 785 91 600 544 542 440 598 645 783 543 4569 1530.9500000000 104 4569 22 19 1530.5100000000 1531.3000000000 0.7900000000 235 6264 1.0000000000 1 1 1530.9500000000 100.0000000000 19 100 115.8947368421 False False 327 104 74 69 153 143 98 178 53 65 187 76 139 94 90 77 78 94 103 4570 1536.9500000000 104 4570 13 11 1536.3600000000 1537.6000000000 1.2400000000 240 6788 0.1818181818 5 11 1537.3200000000 111.6570433617 11 100 90.8181818181 False False 89 272 63 64 64 75 54 56 60 86 116 eb7383e2-8025-4347-a7fa-758a2bed3e16 Threonic acid Acid (Hydroxy) M000078 101 L- C4H8O5 InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1 7306-96-9 ChEBI:15908 C01620 threonate 37ec4174-f358-4860-9d99-98104be33a70 Threonic acid (4TMS) A156001 101 C16H40O5Si4 38191-88-7 True False False 1 4571 1543.1900000000 104 4571 49 49 1542.8800000000 1543.4800000000 0.6000000000 244 4987 0.9743589743 22 39 1543.1900000000 253.3165125989 49 100 764.7346938775 False False 792 1207 753 697 756 769 690 958 74 698 945 692 806 572 788 1023 776 1180 775 639 735 1235 745 732 887 532 578 1033 787 550 565 494 583 1040 672 656 566 560 608 1804 864 769 576 664 838 644 644 924 597 4572 1552.6600000000 104 4572 46 36 1551.7800000000 1553.2300000000 1.4500000000 248 8011 0.6666666666 2 3 1552.6600000000 104.5081664018 36 100 84.4444444444 False False 93 150 112 64 60 53 82 65 57 85 72 78 68 101 156 90 102 82 78 113 68 90 58 80 96 55 62 87 76 93 104 104 79 92 78 57 4573 1557.8300000000 104 4573 37 26 1556.9800000000 1558.5600000000 1.5800000000 250 2647 0.5000000000 4 4 1557.9000000000 100.2851871518 26 100 80.3076923076 False False 71 129 52 81 58 79 88 83 135 76 75 59 76 72 68 80 59 64 76 76 68 82 119 67 60 135 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 4574 1570.4400000000 104 4574 48 48 1570.1900000000 1570.7800000000 0.5900000000 256 57 0.8070175438 27 57 1570.4800000000 591.2111938455 48 100 1439.8541666666 False False 677 1473 1044 1080 1022 1303 1492 1742 1023 1365 1239 1387 1684 1303 1431 2751 908 3015 2423 1645 1484 2465 1202 1216 1652 1799 1182 3061 1340 1192 1187 988 1398 1108 1246 1645 1316 1355 1213 1841 963 1364 1405 697 1217 1265 1139 1166 4575 1583.8200000000 104 4575 30 24 1583.1700000000 1584.2900000000 1.1200000000 262 15281 1.0000000000 1 1 1583.8200000000 100.0000000000 24 100 199.1250000000 False False 156 328 144 287 61 226 69 221 270 431 242 221 258 292 68 174 80 281 85 158 258 137 242 90 4576 1599.5900000000 104 4576 27 23 1598.8400000000 1600.4900000000 1.6500000000 272 5301 1.0000000000 1 1 1599.5900000000 100.0000000000 23 100 75.1304347826 False False 71 74 67 60 65 61 72 70 72 79 85 114 54 67 90 58 107 94 75 87 52 78 76 4577 1606.7000000000 104 4577 62 44 1605.7000000000 1607.5100000000 1.8100000000 273 6918 1.0000000000 1 1 1606.7000000000 100.0000000000 44 100 119.7500000000 False False 121 649 118 113 91 110 111 57 84 120 95 118 79 163 76 143 103 111 108 106 121 107 82 73 110 86 67 80 145 160 125 161 58 114 144 106 101 86 121 90 105 141 133 77 4578 1612.2800000000 104 4578 54 47 1611.6800000000 1612.8700000000 1.1900000000 276 370 6.5000000000 1 2 1612.3400000000 431.9443713877 47 100 227.7234042553 False False 160 264 197 85 237 325 264 146 180 267 221 488 150 156 477 160 119 109 274 358 123 249 234 161 245 290 162 123 69 262 92 720 228 160 226 193 218 106 133 279 459 361 77 196 346 146 208 4579 1620.2800000000 104 4579 29 24 1619.9600000000 1621.0400000000 1.0800000000 278 1840 0.2500000000 10 20 1620.3200000000 200.1072369100 24 100 122.7083333333 False False 79 100 97 159 156 142 77 140 199 79 99 125 232 86 128 94 134 132 115 134 145 95 69 129 4580 1631.7600000000 104 4580 60 53 1631.3600000000 1633.3700000000 2.0100000000 284 3046 0.2857142857 1 14 1631.5000000000 1074.7166514511 53 100 431.9622641509 False False 286 678 216 411 568 148 527 857 184 550 734 715 237 540 320 338 528 123 575 629 230 277 534 63 379 378 405 185 610 492 281 262 666 519 161 447 232 158 521 225 229 137 643 688 1071 1122 540 567 586 162 171 132 657 53a5b1a2-9576-4133-b5c5-f31d97e015b3 Xylose Sugar (Pentose, aldose) M000579 101 D-(+)- C5H10O5 InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1 58-86-6 ChEBI:28518 C01394 xylose 89b91c55-3141-49b1-bdd0-4e09972644e8 Xylose (1MEOX) (4TMS) BP A166001 101 C18H45NO5Si4 True False False 1 4581 1639.7700000000 104 4581 49 48 1639.3700000000 1640.0700000000 0.7000000000 287 5583 0.8750000000 6 8 1639.7800000000 126.1623674510 48 100 343.0833333333 False False 314 537 249 330 255 308 317 303 347 557 321 318 327 423 399 279 450 289 265 131 576 243 440 335 307 204 415 305 269 289 296 341 533 326 361 325 404 235 586 291 381 341 291 155 283 425 428 364 4582 1645.2400000000 104 4582 65 48 1644.6100000000 1646.8900000000 2.2800000000 289 10852 1.0000000000 2 2 1645.2900000000 100.0000000000 48 100 286.1875000000 False False 320 426 230 138 318 239 439 233 142 224 319 254 293 198 274 368 414 393 401 536 234 234 117 334 191 352 158 297 177 409 337 312 195 238 191 336 158 394 255 375 267 304 268 352 483 211 200 199 4583 1653.0500000000 104 4583 62 48 1652.1000000000 1653.5300000000 1.4300000000 292 3247 0.3000000000 3 10 1653.0200000000 201.9519877414 48 100 106.8750000000 False False 78 190 123 92 121 126 135 143 80 97 117 118 121 80 102 163 108 151 78 78 93 139 94 121 116 111 125 119 85 107 118 70 84 85 106 117 75 112 65 127 63 91 146 57 117 117 82 87 e5431ed6-777d-48c4-ae76-2b114fabe2d6 Ribose Sugar (Pentose, aldose) M000582 101 D- C5H10O5 InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1 ChEBI:47014 C08353 ribose 2fea82f2-b180-4b7e-be29-af06a31c90c7 Ribose (1MEOX) (4TMS) MP A168002 101 C18H45NO5Si4 True False False 1 4584 1661.4200000000 104 4584 52 48 1660.9700000000 1661.8700000000 0.9000000000 295 6823 0.3333333333 6 6 1661.3400000000 100.0000000000 48 100 150.7916666666 False False 196 394 127 148 119 115 153 125 108 145 135 115 149 117 103 131 299 273 122 159 94 161 113 206 141 138 122 308 121 229 122 183 122 133 139 116 129 99 139 159 117 125 123 204 102 122 104 134 4585 1665.2300000000 104 4585 43 41 1664.7100000000 1665.5100000000 0.8000000000 296 2420 1.0000000000 2 2 1665.2100000000 100.8083343428 41 100 242.8048780487 False False 531 244 137 333 125 150 175 218 230 188 313 186 337 369 67 62 180 330 118 418 391 153 158 367 79 419 503 337 193 161 233 202 133 138 210 378 254 169 386 292 88 4586 1670.0400000000 104 4586 12 9 1669.3700000000 1670.6500000000 1.2800000000 298 9179 1.0000000000 1 1 1670.0400000000 100.0000000000 9 100 72.7777777777 False False 54 89 59 70 90 91 51 65 86 bd653469-55dc-4409-8ae5-a49fd4373018 NA170001 (classified unknown) A170001 101 True False False 1 4587 1681.3200000000 104 4587 48 48 1681.0800000000 1681.6000000000 0.5200000000 304 1755 0.8800000000 12 25 1681.3400000000 291.8030948857 48 100 653.1041666666 False False 497 1288 549 562 545 577 649 629 427 842 572 588 685 654 893 804 591 734 737 397 913 686 623 663 640 604 623 676 669 629 589 511 890 555 611 554 550 564 828 749 673 685 557 543 530 629 782 603 4588 1698.5100000000 104 4588 26 22 1698.0300000000 1699.1100000000 1.0800000000 315 3198 2.0000000000 1 1 1698.5100000000 100.0000000000 22 100 82.5454545454 False False 111 226 82 60 54 72 55 120 55 74 65 64 64 128 62 70 70 71 91 56 76 90 4589 1702.2900000000 104 4589 49 48 1701.8700000000 1702.5200000000 0.6500000000 316 3577 1.6000000000 1 5 1702.3200000000 534.1334172777 48 100 665.2916666666 False False 364 1129 1472 1144 182 499 869 425 469 249 581 174 984 428 225 808 1223 1296 1572 135 212 939 634 1612 315 561 299 580 475 391 340 1523 407 448 404 665 191 412 403 1402 168 1094 1031 1555 437 549 143 516 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 4590 1707.7600000000 104 4590 53 53 1707.5500000000 1708.0600000000 0.5100000000 319 3473 0.9818181818 12 55 1707.7700000000 2906.7075552617 53 100 7573.6037735849 False True 8550 8394 8230 8551 7107 7755 7994 4399 7877 4955 6620 8230 3367 8354 8453 8400 7981 8085 8486 5582 8663 8300 7966 4738 8537 8326 8530 9301 6894 7135 8621 8670 7161 8247 7476 8247 8003 6826 8294 7843 8209 6980 7869 8432 4801 6459 8131 7968 7025 7639 8509 7555 6676 4591 1716.0000000000 104 4591 42 35 1715.4500000000 1716.6700000000 1.2200000000 322 4902 0.3333333333 3 9 1716.0200000000 130.7353622194 35 100 96.6000000000 False False 70 130 70 91 107 108 102 141 162 90 73 95 56 94 86 113 109 58 106 122 114 64 183 62 60 65 98 66 117 86 79 108 63 103 130 4592 1720.4500000000 104 4592 49 46 1719.9900000000 1720.7700000000 0.7800000000 324 3121 4.2500000000 2 4 1720.4500000000 105.0314904532 46 100 161.8478260869 False False 168 89 202 118 189 152 188 251 135 241 216 147 138 81 83 181 181 169 385 60 118 100 358 231 137 169 315 119 191 195 161 82 181 99 183 152 200 81 162 73 101 123 202 141 74 123 4593 1725.2400000000 104 4593 51 40 1724.7400000000 1725.8800000000 1.1400000000 327 1333 1.3333333333 1 3 1725.2400000000 258.2499480759 40 100 133.6000000000 False False 150 363 162 102 124 110 111 137 97 131 151 82 100 229 171 207 128 108 219 100 145 93 183 89 197 85 140 122 156 87 140 133 79 71 136 116 110 122 88 70 7a1c7e74-2392-4c09-b32b-842c27c44fbb NA176001 (classified unknown) A176001 101 C20H50O6Si5 True False False 1 4594 1736.9200000000 104 4594 48 48 1736.6900000000 1737.3100000000 0.6200000000 331 2595 1.0000000000 9 18 1736.9500000000 266.2465539553 48 100 740.0416666666 False False 900 1975 1018 671 666 625 733 837 455 689 762 678 732 647 718 845 1039 907 826 356 628 909 714 702 720 766 685 889 548 724 651 860 731 561 570 737 680 635 723 816 500 787 734 734 604 684 582 569 4595 1745.4900000000 104 4595 49 48 1745.1300000000 1745.8600000000 0.7300000000 333 2225 0.2500000000 8 20 1745.4800000000 992.5918358843 48 100 543.5625000000 False False 640 625 626 429 524 502 567 808 484 245 609 630 531 457 407 486 710 540 548 1011 361 512 541 976 613 506 593 795 465 545 654 609 403 673 442 572 409 620 398 495 338 417 558 310 602 520 383 402 4596 1752.7900000000 104 4596 36 30 1752.2700000000 1753.4700000000 1.2000000000 335 12479 1.0000000000 1 1 1752.7900000000 100.0000000000 30 100 108.1333333333 False False 99 217 75 57 62 84 69 80 135 113 68 66 63 213 131 578 55 62 60 104 64 112 57 73 61 169 60 80 117 60 4597 1756.5100000000 104 4597 53 45 1755.9500000000 1757.3100000000 1.3600000000 337 14426 1.0000000000 1 1 1756.5100000000 100.0000000000 45 100 161.8222222222 False False 168 196 187 149 139 154 192 226 85 199 215 199 147 111 201 261 236 184 68 177 129 165 162 170 135 278 168 177 162 229 115 90 172 177 146 186 68 177 142 164 104 170 148 64 90 e38abba6-d029-42a8-9cbe-fcef81c541c3 Arabinonic acid M000994 101 C5H10O6 InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4+/m1/s1 ChEBI:20912 C00502 7cefbf18-5bcd-4687-885e-a4b058111b1a Arabinonic acid (5TMS) A179001 101 C20H50O6Si5 True False False 1 4598 1761.0800000000 104 4598 12 11 1760.7800000000 1761.3700000000 0.5900000000 338 4697 0.2500000000 8 12 1761.1000000000 108.6760166262 11 100 79.9090909090 False False 74 177 83 63 85 60 57 69 90 64 57 4599 1768.0600000000 104 4599 12 11 1767.6100000000 1768.5100000000 0.9000000000 339 6733 1.0000000000 1 1 1768.0600000000 100.0000000000 11 100 73.0909090909 False False 55 72 70 74 65 72 73 112 79 64 68 4600 1774.9700000000 104 4600 25 16 1774.1600000000 1775.7200000000 1.5600000000 340 8206 1.0000000000 1 2 1775.1000000000 101.2543234248 16 100 82.3750000000 False False 120 84 76 89 51 102 82 63 75 64 130 77 97 70 83 55 4601 1789.6800000000 104 4601 68 55 1789.1000000000 1790.4400000000 1.3400000000 345 9026 1.0000000000 1 1 1789.6800000000 100.0000000000 55 100 197.4000000000 False False 143 162 143 176 214 208 205 143 205 120 134 200 134 188 78 219 221 236 366 225 75 130 163 216 205 256 193 260 193 237 209 178 214 233 139 220 154 280 197 192 170 231 201 304 230 108 337 96 195 189 138 229 255 253 257 4602 1799.7400000000 104 4602 12 11 1799.3300000000 1800.2700000000 0.9400000000 347 10442 1.0000000000 1 1 1799.7400000000 100.0000000000 11 100 240.1818181818 False False 278 324 246 327 310 93 145 93 75 387 364 4603 1802.2800000000 104 4603 46 45 1801.6100000000 1803.0200000000 1.4100000000 347 11798 1.0000000000 1 1 1802.2800000000 100.0000000000 45 100 1169.8000000000 False False 583 659 1294 1326 673 938 1382 3097 656 1009 606 1210 3201 543 2093 239 309 303 3726 658 1621 1829 480 685 1399 598 646 331 737 2385 1325 1222 558 1229 82 2986 1059 1474 612 727 1469 1057 1356 1761 508 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 4604 1811.6000000000 104 4604 48 48 1811.3000000000 1812.3700000000 1.0700000000 348 162 0.9237288135 24 118 1811.6000000000 2571.6694657003 48 100 20188.3750000000 False False 19663 19093 19854 18204 19333 18341 18775 19685 21119 24613 19467 18121 19451 19467 29315 19184 19400 19182 19599 19549 26952 19849 22708 19840 18157 17828 19070 19345 19495 18718 18169 19548 25570 19034 19791 19497 20402 20283 24792 19491 21775 18067 19424 19584 20005 20490 21547 18196 4605 1813.9800000000 104 4605 7 7 1813.5100000000 1814.1800000000 0.6700000000 348 15059 1.0000000000 1 1 1813.9800000000 100.0000000000 7 100 8226.8571428571 False False 7302 14246 6156 5704 6384 8180 9616 4606 1815.6300000000 104 4606 30 29 1814.5700000000 1816.2300000000 1.6600000000 348 169 2.9090909090 2 11 1815.5200000000 1125.7949138926 29 100 13290.9310344828 False False 14825 2512 13482 11938 12801 11262 13689 16755 14968 12916 14070 15811 17072 17033 14431 12759 13880 13595 5460 12338 11506 13855 14072 15166 14151 12422 14090 15490 13088 4607 1826.4700000000 104 4607 10 7 1825.8600000000 1826.9200000000 1.0600000000 352 7470 1.0000000000 1 1 1826.4700000000 100.0000000000 7 100 78.8571428571 False False 115 63 83 69 65 70 87 377cc336-5e80-45ce-8da4-586a79c1ea77 Psicose Sugar (Hexose, ketose) M000629 101 DL- C6H12O6 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2 551-68-8 ChEBI:130494 C01452 psicose da7f8065-9d55-4ea3-9007-a7d8f6c2ef7f Psicose (1MEOX) (5TMS) BP A185007 101 C22H55NO6Si5 True False False 1 4608 1832.5900000000 104 4608 49 48 1832.2400000000 1833.2000000000 0.9600000000 353 5330 1.0000000000 4 5 1832.5900000000 119.9354811524 48 100 398.7291666666 False False 360 822 337 395 372 379 478 448 169 395 378 401 397 350 318 575 411 551 508 429 401 469 430 511 352 405 394 519 356 384 391 317 379 323 381 409 381 413 296 501 268 442 392 194 352 382 327 297 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 4609 1839.8700000000 104 4609 49 48 1839.2700000000 1840.5100000000 1.2400000000 358 1898 0.7540983606 49 61 1839.8300000000 203.6627210871 48 100 696.4166666666 False False 527 1076 675 526 842 913 652 636 327 584 1092 747 924 760 609 737 715 666 644 518 565 869 922 1313 617 579 772 776 611 728 743 416 497 604 721 874 837 521 354 710 422 722 987 181 877 1004 444 592 4610 1843.5900000000 104 4610 48 48 1843.2600000000 1844.0600000000 0.8000000000 360 9957 3.0000000000 1 1 1843.5900000000 100.0000000000 48 100 254.6250000000 False False 212 388 147 269 225 238 375 292 101 221 241 310 345 204 199 390 174 334 384 276 228 264 193 215 264 304 228 413 298 182 322 221 204 231 261 308 226 313 199 339 143 283 350 123 220 170 187 208 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 4611 1848.4000000000 104 4611 49 49 1848.1200000000 1848.8100000000 0.6900000000 362 2151 0.8630136986 7 73 1848.4500000000 2688.3878428467 49 100 7790.5510204081 False False 11665 26612 12106 4213 4122 5196 3439 6458 3133 9980 4663 2821 7916 7886 7523 6549 47786 9869 4995 6177 12024 5889 5789 6794 4782 4284 7192 9386 2054 11206 4127 10094 12010 4371 5332 6419 5545 4245 10698 6054 6477 73 6884 3637 7821 4951 6928 7813 5749 4612 1854.5700000000 104 4612 19 18 1854.0300000000 1855.2600000000 1.2300000000 365 13032 1.0000000000 1 1 1854.5700000000 100.0000000000 18 100 203.8888888888 False False 189 147 198 93 390 204 226 174 102 318 330 244 106 150 92 278 273 156 4613 1857.4600000000 104 4613 49 49 1857.0600000000 1857.8500000000 0.7900000000 365 2331 2.0000000000 1 1 1857.4600000000 100.0000000000 49 100 3370.5510204081 False False 5358 10086 6569 996 771 2731 625 3277 2037 6062 1089 348 2988 3648 3379 2391 25294 4339 1543 3605 5914 2912 2204 2779 1605 1024 3454 2968 309 4877 979 5401 6685 1358 1761 1821 1442 1139 6724 2178 96 3505 2701 430 3247 1357 2518 4285 2348 4614 1866.2400000000 104 4614 11 8 1865.5900000000 1866.8700000000 1.2800000000 370 5742 1.0000000000 1 1 1866.2400000000 100.0000000000 8 100 77.0000000000 False False 68 84 78 118 74 53 68 73 4615 1869.2000000000 104 4615 24 22 1868.6100000000 1869.8900000000 1.2800000000 371 7363 1.0000000000 1 1 1869.2000000000 100.0000000000 22 100 94.1818181818 False False 82 168 112 75 93 72 86 65 273 79 77 67 73 86 98 131 77 57 100 73 63 65 4616 1874.6000000000 104 4616 56 55 1873.5500000000 1874.9100000000 1.3600000000 372 734 0.1206896551 3 58 1874.7800000000 4612.5031999485 55 100 1607.8727272727 False False 2444 4845 2285 1057 1118 1203 1128 285 1790 257 744 1613 237 1221 226 940 1583 1550 1500 1554 301 7519 4422 1281 1224 2085 1308 1402 2000 1466 1287 1493 4112 969 2233 1072 2284 2173 1210 1253 1375 1197 1361 1767 1494 308 1327 311 1534 1026 2169 1310 1538 1807 1235 4617 1895.5000000000 104 4617 51 48 1894.9600000000 1895.9700000000 1.0100000000 380 584 2.0000000000 2 3 1895.5000000000 106.7734148838 48 100 333.0000000000 False False 546 1017 386 135 156 262 142 287 68 295 210 105 272 245 262 265 1788 946 213 202 383 228 231 352 159 186 297 903 130 390 180 484 457 199 228 258 211 192 410 255 220 241 167 482 186 252 281 220 4618 1900.9600000000 104 4618 95 54 1898.9900000000 1902.4400000000 3.4500000000 382 12790 1.0000000000 1 1 1900.9600000000 100.0000000000 54 100 125.9074074074 False False 102 230 99 157 146 116 105 108 119 114 123 88 147 128 122 133 114 115 126 148 62 133 163 237 138 129 140 154 107 134 152 121 118 141 104 142 75 129 172 130 111 147 77 139 99 84 93 142 117 88 130 133 92 126 4619 1907.4800000000 104 4619 51 36 1906.7900000000 1908.5000000000 1.7100000000 385 5352 2.0000000000 1 1 1907.4800000000 100.0000000000 36 100 124.5000000000 False False 201 436 233 97 84 114 143 75 103 82 97 108 52 114 214 178 119 137 118 84 102 162 135 82 221 98 119 86 99 63 125 58 75 71 138 59 75de42c3-7c3b-4802-95e0-463f02268bdc Sorbitol Polyol (Hexitol) M000055 101 D- C6H14O6 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 50-70-4 ChEBI:17924 C00794 sorbitol e389dac3-63e3-46f5-8485-efbe792e0f8d Sorbitol (6TMS) A193001 101 C24H62O6Si6 True False False 1 4620 1914.1200000000 104 4620 66 51 1913.1600000000 1916.7200000000 3.5600000000 386 2269 0.5000000000 4 6 1914.2200000000 370.0708265392 51 100 385.5686274509 False False 1249 2434 487 85 230 238 151 1708 149 300 72 86 768 331 409 164 238 128 92 1144 114 88 107 190 166 159 1005 184 234 299 318 655 938 104 1174 139 115 76 266 148 273 91 100 84 72 281 119 741 352 419 190 4621 1919.6900000000 104 4621 8 8 1918.9800000000 1919.8800000000 0.9000000000 389 13632 1.0000000000 1 1 1919.6900000000 100.0000000000 8 100 73.6250000000 False False 58 77 90 108 61 64 70 61 4622 1929.6400000000 104 4622 58 48 1928.9700000000 1930.4600000000 1.4900000000 391 3225 2.0000000000 1 2 1929.7300000000 378.7332193523 48 100 242.0833333333 False False 162 286 128 194 268 236 251 162 188 342 78 252 176 261 308 260 215 200 168 218 360 285 291 302 305 233 169 249 204 275 276 232 150 235 219 320 211 271 190 248 235 249 253 383 271 345 249 257 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 4623 1939.8700000000 104 4623 48 48 1939.3100000000 1940.4000000000 1.0900000000 397 1378 0.7956204379 33 137 1939.9200000000 2725.6484797813 48 100 13732.7083333333 False False 16234 23875 12358 10936 13969 12807 18576 19757 7026 5006 14970 12988 18544 10162 4016 24116 12704 23835 22450 27872 4574 24229 7944 14527 16082 21843 9183 22992 10939 13934 10557 13868 3985 9225 11116 16798 10453 19552 3620 21411 2983 12853 14018 12884 15258 8285 3130 10726 86853840-8490-4c46-9a98-0493810bcbc2 Gulonic acid Acid (Hexonic) M000598 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m1/s1 C00817 gulonate ffcc7b49-5d41-4f7b-aba3-0844d450ca1a Gulonic acid (6TMS) A196001 101 C24H60O7Si6 True False False 1 4624 1946.1000000000 104 4624 48 46 1945.6200000000 1946.4600000000 0.8400000000 399 396 0.3061224489 15 49 1946.0100000000 1966.1458058769 46 100 846.0869565217 False False 3223 7656 1855 342 295 347 699 784 215 221 594 563 538 211 258 2824 321 221 279 814 252 1175 215 524 241 799 333 2461 345 2727 255 213 264 649 297 598 220 192 105 563 333 2685 464 277 208 265 4625 1953.9500000000 104 4625 32 24 1952.5000000000 1954.8000000000 2.3000000000 400 12164 1.0000000000 1 1 1953.9500000000 100.0000000000 24 100 79.8333333333 False False 61 52 95 89 89 66 78 98 63 165 70 68 56 67 78 67 68 82 62 88 65 53 155 81 4626 1958.9200000000 104 4626 49 41 1958.3700000000 1960.0900000000 1.7200000000 401 10333 1.0000000000 1 1 1958.9200000000 100.0000000000 41 100 133.6829268292 False False 172 394 249 105 116 106 100 124 54 152 116 133 77 200 217 221 176 59 194 167 104 119 77 198 111 128 75 233 72 85 117 102 115 68 111 87 130 208 82 68 59 4627 1974.2600000000 104 4627 9 7 1973.6900000000 1974.3700000000 0.6800000000 406 14205 1.0000000000 1 1 1974.2600000000 100.0000000000 7 100 109.8571428571 False False 126 151 77 68 94 143 110 ef258448-bb27-433e-84f8-8891061b9358 Galactonic acid Acid (Hexonic) M000596 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1 576-36-3 ChEBI:16534 C00880 galactonate fd9fb30f-5f8d-486c-815c-90749331bb20 Galactonic acid (6TMS) A199002 101 C24H60O7Si6 True False False 1 4628 1977.1100000000 104 4628 48 48 1976.7400000000 1977.3800000000 0.6400000000 407 128 0.8800000000 25 50 1977.1600000000 356.0111715238 48 100 772.9166666666 False False 569 1190 699 717 768 799 781 687 698 865 955 787 890 771 832 1017 601 885 758 401 1033 893 952 959 703 646 884 992 698 571 705 492 790 620 852 787 719 647 791 933 566 777 858 636 758 854 672 642 4629 1986.6400000000 104 4629 49 45 1985.9300000000 1987.2200000000 1.2900000000 411 702 1.6000000000 1 5 1986.6700000000 208.1387604096 45 100 267.1333333333 False False 323 690 260 211 268 223 307 351 120 274 224 329 149 81 443 254 460 391 509 84 437 148 292 281 395 185 464 182 312 204 262 69 182 163 358 190 230 89 343 252 206 288 233 133 172 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 4630 1997.3400000000 104 4630 48 48 1996.8000000000 1998.1500000000 1.3500000000 413 453 0.8606557377 53 122 1997.3900000000 524.3047456299 48 100 2370.1250000000 False False 3591 8401 5565 1621 1869 1822 2662 3009 912 1757 3327 2197 2061 1671 2040 2406 4726 2535 2163 602 2138 3792 1866 3163 1510 2176 1835 3162 2288 2345 1811 2136 2031 1284 1685 2002 1756 1633 1983 2699 990 1805 2596 3429 2073 1787 1548 1306 4631 2070.8100000000 104 4631 48 48 2070.4500000000 2071.0700000000 0.6200000000 438 2804 0.8369565217 32 92 2070.8100000000 454.8729268553 48 100 1030.1666666666 False False 918 1858 1044 1116 1036 961 1236 1049 844 945 1018 945 1085 1102 690 1338 1093 1137 1205 1399 754 1236 1174 1365 871 1097 1047 1228 1104 674 1061 976 681 885 1052 1096 933 1005 687 1410 496 1048 1133 851 1050 815 728 972 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 4632 2078.4900000000 104 4632 48 48 2078.0200000000 2078.8900000000 0.8700000000 441 3994 0.8066298342 27 181 2078.5000000000 4168.7891207460 48 100 15718.7291666667 False False 8582 18864 8689 15078 14515 15478 20424 17809 14598 13901 14174 17302 20409 16449 11264 23048 8367 20160 20954 22179 12473 20148 15607 18513 20646 18644 15756 25729 15250 10956 15205 7938 11756 13842 17453 19147 17149 16683 11722 21362 8376 16550 15739 7728 15634 15310 9892 17047 12d39077-7a6c-4ba8-9ebb-cfff87cd9770 NA211001 A211001 101 True False False 1 4633 2089.9200000000 104 4633 48 48 2089.6700000000 2090.2400000000 0.5700000000 445 858 0.8275862068 17 29 2090.0000000000 1546.3177040793 48 100 935.7083333333 False False 1227 2613 1258 807 776 798 1000 955 457 880 950 853 959 838 839 1136 1636 985 991 739 891 1069 787 1055 803 908 858 1070 733 1167 757 1236 857 671 827 878 876 829 824 1110 589 860 926 516 761 889 737 733 4634 2105.3900000000 104 4634 34 29 2104.8800000000 2106.3100000000 1.4300000000 449 9110 0.2857142857 4 7 2105.5200000000 116.8712944525 29 100 74.6896551724 False False 122 74 67 58 96 95 84 64 92 54 118 65 90 83 98 75 60 68 81 55 76 68 68 74 65 54 52 59 51 4635 2112.5600000000 104 4635 47 35 2111.9500000000 2113.5200000000 1.5700000000 450 4298 0.5000000000 1 4 2112.4600000000 115.4463448433 35 100 83.6857142857 False False 72 175 81 69 54 72 83 51 80 90 78 81 119 124 72 87 62 73 95 74 67 87 73 97 81 112 74 93 97 113 65 68 61 82 67 4636 2118.8400000000 104 4636 54 46 2118.1500000000 2119.7700000000 1.6200000000 452 1801 0.3333333333 2 9 2118.6800000000 262.3209429681 46 100 118.0869565217 False False 142 310 71 102 93 87 89 66 58 167 100 83 98 134 120 91 188 135 117 52 144 90 102 206 106 120 95 179 96 126 158 159 76 141 56 117 168 155 132 120 84 87 57 98 142 115 4637 2130.1800000000 104 4637 49 48 2129.6400000000 2130.6400000000 1.0000000000 456 2650 0.8958333333 32 48 2130.2300000000 175.3664516652 48 100 478.5000000000 False False 472 491 507 455 436 468 451 530 474 478 534 497 562 439 454 501 547 559 510 601 447 597 508 502 408 504 528 489 479 369 458 493 423 426 455 497 493 486 443 530 295 485 413 422 483 486 424 459 4638 2136.8100000000 104 4638 48 48 2136.3300000000 2137.3200000000 0.9900000000 457 1624 0.9180327868 21 61 2136.8000000000 528.7588049240 48 100 24880.2083333333 False False 26459 17146 26188 26824 24490 26285 24901 25552 23441 25554 25542 26965 25409 26550 26015 23308 23437 26119 23740 24291 25404 24677 26031 23166 24571 25096 25649 25126 26568 22320 26287 26546 23967 25985 26435 26117 26250 25468 24768 22872 15919 24707 24836 23305 28267 27056 24252 24389 4639 2151.2700000000 104 4639 75 48 2149.5800000000 2152.7100000000 3.1300000000 462 8094 1.0000000000 1 1 2151.2700000000 100.0000000000 48 100 143.6250000000 False False 110 209 195 181 111 130 149 167 116 125 119 161 152 95 126 193 155 197 144 201 132 228 201 185 152 186 76 200 138 147 134 138 85 130 137 157 163 122 87 149 90 127 107 103 115 166 85 118 4640 2165.2600000000 104 4640 57 42 2164.5600000000 2166.0700000000 1.5100000000 466 12098 1.0000000000 1 1 2165.2600000000 100.0000000000 42 100 105.2380952380 False False 69 70 121 69 136 118 68 85 78 79 83 119 97 196 141 146 100 109 91 100 95 102 77 93 126 93 158 64 96 185 131 80 134 95 123 65 118 71 66 89 109 175 4641 2174.6900000000 104 4641 8 7 2174.5500000000 2175.0900000000 0.5400000000 467 10828 1.0000000000 1 2 2174.4800000000 100.0000000000 7 100 71.7142857142 False False 77 66 76 64 66 86 67 4642 2200.0000000000 104 4642 76 54 2199.0400000000 2200.8000000000 1.7600000000 475 14663 1.0000000000 1 1 2200.0000000000 100.0000000000 54 100 112.8333333333 False False 97 120 132 122 123 90 132 85 108 92 126 111 54 129 108 82 98 86 108 129 85 112 156 110 140 130 134 126 127 87 82 125 117 133 103 134 125 138 130 119 109 126 113 87 63 122 120 136 121 118 119 116 97 101 4643 2216.2500000000 104 4643 58 46 2215.1000000000 2216.7900000000 1.6900000000 477 6856 1.0000000000 1 3 2216.4200000000 105.1176763476 46 100 113.7608695652 False False 109 174 123 97 110 89 139 105 102 124 139 96 160 90 105 145 137 140 123 183 70 156 129 162 114 132 73 144 98 94 89 98 88 102 110 110 91 130 60 113 88 81 105 106 74 126 4644 2223.2600000000 104 4644 16 15 2222.7600000000 2223.5600000000 0.8000000000 478 6279 1.0000000000 1 1 2223.2600000000 100.0000000000 15 100 69.2000000000 False False 73 77 73 90 66 53 61 74 63 78 60 81 58 58 73 4096305e-227b-4c61-950f-5e1837169053 NA A225003 101 True False False 1 4645 2243.3900000000 104 4645 48 48 2242.8600000000 2244.0200000000 1.1600000000 483 3304 0.9158878504 53 107 2243.3900000000 515.6247318633 48 100 2244.4583333333 False False 2008 4146 2681 2111 1912 1973 2360 2731 1700 2722 2334 1943 2126 1882 2446 3056 2872 2337 2460 2657 2733 3184 2276 2340 1482 2420 2345 2110 2002 1760 2052 1625 2234 2314 2116 2185 2000 1993 2257 2563 1366 1629 2060 1903 2228 2168 2130 1802 52456612-1df9-4cf8-b114-6e9b1ef19f2c NA A228001 101 True False False 1 4646 2255.7100000000 104 4646 53 40 2254.8500000000 2257.1400000000 2.2900000000 488 4739 0.1875000000 4 16 2255.5800000000 133.1372297751 40 100 88.5750000000 False False 101 190 84 83 74 91 89 58 85 101 75 73 113 98 88 101 94 88 82 80 77 90 65 111 76 95 76 84 85 91 66 106 90 76 94 51 107 92 82 81 4647 2263.0600000000 104 4647 63 49 2261.7700000000 2264.1600000000 2.3900000000 490 5896 1.0000000000 2 4 2263.0800000000 120.3842440997 49 100 156.9183673469 False False 194 256 153 143 126 121 143 256 138 105 146 83 142 209 124 112 217 218 238 177 217 113 167 153 267 142 141 175 238 154 136 135 205 79 144 140 154 148 176 120 191 77 160 147 109 149 168 115 68 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 4648 2278.1700000000 104 4648 49 49 2277.3800000000 2278.8300000000 1.4500000000 492 1494 0.8173913043 20 115 2278.2100000000 2886.6191894185 49 100 17474.2244897959 False False 14846 18854 17993 16978 17955 18203 18856 19420 16892 17667 20903 17505 19101 17854 16123 19663 18170 20269 20003 20737 16004 21556 18064 20128 16133 19307 18977 19811 17764 13414 18771 14727 15459 18827 17990 19050 18556 18176 15340 20217 11320 67 17530 18472 13370 18598 18206 15080 17331 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 4649 2283.7500000000 104 4649 48 48 2282.8600000000 2284.4500000000 1.5900000000 493 2494 0.6338028169 32 71 2283.7700000000 463.9314767399 48 100 1367.7291666666 False False 1075 1094 1360 1475 1243 1735 1573 1191 1322 1516 67 1394 1414 1148 1089 2074 1379 1646 1434 1933 1210 1779 1354 1929 1197 1590 1538 1626 1451 861 1623 1107 1066 1338 1305 1588 1544 1283 1081 1967 678 1502 1474 979 1467 1615 1154 1183 4650 2288.2900000000 104 4650 11 11 2287.7700000000 2288.8100000000 1.0400000000 495 7756 0.3333333333 2 6 2288.1700000000 355.6405304998 11 100 293.3636363636 False False 373 525 436 228 163 457 70 89 261 374 251 4651 2293.6800000000 104 4651 52 45 2293.0500000000 2294.4600000000 1.4100000000 499 14058 1.0000000000 1 1 2293.6800000000 100.0000000000 45 100 165.4000000000 False False 190 113 187 177 164 180 88 52 201 196 203 168 205 56 244 93 217 225 274 115 200 176 178 186 236 156 213 163 60 187 68 114 186 214 184 199 179 137 163 179 180 88 164 132 153 cdf15815-3903-4fe0-9548-093eea1d517f NA A234001 101 True False False 1 4652 2326.5000000000 104 4652 54 52 2325.9000000000 2327.0300000000 1.1300000000 505 0 0.6296296296 19 27 2326.4900000000 668.6713265707 52 100 514.0961538461 False False 898 582 217 258 658 273 108 1748 1067 700 99 447 1848 241 1075 150 831 322 339 1245 158 276 329 456 429 363 1496 324 717 192 705 60 403 1706 295 295 104 276 105 301 82 254 235 160 472 777 272 90 501 1499 180 115 4653 2342.4200000000 104 4653 42 31 2341.0900000000 2343.5000000000 2.4100000000 512 5464 1.0000000000 1 1 2342.4200000000 100.0000000000 31 100 81.4838709677 False False 102 70 78 93 58 73 74 88 80 68 68 79 107 62 117 76 81 97 90 89 71 101 95 69 68 115 53 74 70 74 86 bdba1211-1afe-4cf4-8ed6-509bff3a2b57 NA A237001 101 True False False 1 4654 2351.9400000000 104 4654 52 50 2351.1300000000 2352.5600000000 1.4300000000 514 3635 0.7884615384 20 52 2352.0200000000 584.2113653724 50 100 1507.3400000000 False False 2633 5205 4663 1053 1351 1173 1276 1375 1150 1150 1764 94 1138 1098 1161 733 1392 57 4112 1326 1393 1742 1501 1849 1371 1951 1004 1291 1467 1804 872 2334 1120 2450 1192 966 1042 1003 1137 967 1448 1300 705 1528 1294 2336 946 1515 1013 922 4655 2380.7400000000 104 4655 27 22 2379.6200000000 2381.8800000000 2.2600000000 521 8407 0.4000000000 5 5 2381.0000000000 100.0000000000 22 100 70.6818181818 False False 114 72 60 72 76 61 59 100 75 82 75 55 71 77 63 63 62 75 55 60 69 59 4656 2400.8900000000 104 4656 52 48 2400.0900000000 2401.3100000000 1.2200000000 525 10698 1.0000000000 2 2 2400.8500000000 100.0000000000 48 100 252.6875000000 False False 219 414 315 229 234 255 299 258 150 109 292 248 325 213 186 378 355 425 344 381 211 280 199 342 247 277 141 359 240 254 176 264 191 241 235 230 151 300 191 321 123 280 298 196 260 158 153 182 4657 2470.5200000000 104 4657 56 47 2469.7700000000 2471.3800000000 1.6100000000 543 6181 0.4000000000 4 5 2470.5200000000 100.8886833017 47 100 151.0212765957 False False 105 274 156 154 142 143 140 154 97 103 160 169 182 95 121 217 151 219 229 205 125 210 132 181 141 136 127 268 133 148 121 135 72 128 157 160 118 175 120 196 144 137 129 160 140 99 90 4658 2548.0200000000 104 4658 36 23 2546.7200000000 2548.8600000000 2.1400000000 555 13461 1.0000000000 1 1 2548.0200000000 100.0000000000 23 100 77.6086956521 False False 82 70 72 82 70 73 68 82 95 86 116 83 73 69 82 67 60 68 69 66 94 74 84 4659 2564.4300000000 104 4659 83 50 2562.8600000000 2565.4700000000 2.6100000000 559 6219 1.0000000000 1 1 2564.4300000000 100.0000000000 50 100 99.9400000000 False False 119 106 85 117 107 96 90 127 76 98 84 102 67 97 126 78 67 71 114 81 100 108 94 70 127 85 98 101 127 119 127 106 60 83 140 97 111 109 99 109 112 75 99 100 87 147 61 136 129 73 4660 2601.8900000000 104 4660 76 50 2600.9100000000 2603.1800000000 2.2700000000 566 3601 1.0000000000 1 1 2601.8900000000 100.0000000000 50 100 107.3400000000 False False 87 75 140 122 96 115 89 103 115 112 69 115 72 89 118 112 128 66 115 121 104 104 116 121 136 122 111 125 101 87 106 110 131 123 91 115 137 124 81 112 122 102 77 100 76 114 98 133 117 112 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 4661 2616.6100000000 104 4661 49 49 2615.9300000000 2617.0900000000 1.1600000000 569 1103 0.9310344827 14 87 2616.6300000000 4260.6262051613 49 100 30362.0204081633 False False 29093 25168 29306 28788 33178 30833 29359 30993 35100 38209 28213 32621 30163 31629 42277 28018 81 27773 29935 28693 29404 39155 30015 36123 29972 29361 28687 33344 30599 37484 27586 31809 30407 37980 35039 29194 30365 30457 30546 37371 29577 83 28705 31174 28844 34213 31922 38036 30857 4662 2619.5900000000 104 4662 13 13 2619.1600000000 2620.2900000000 1.1300000000 569 1128 0.4761904761 10 21 2619.6400000000 650.0845564596 13 100 19087.6923076923 False False 9021 9861 28968 15521 35258 16688 12107 30436 7598 27293 14499 10780 30110 4663 2621.6300000000 104 4663 21 20 2621.3400000000 2622.5700000000 1.2300000000 569 1121 1.0000000000 1 5 2621.6600000000 2675.7380381102 20 100 14649.3500000000 False False 3328 6440 17095 17708 18455 20355 6398 20650 17876 20511 17922 16904 4281 16712 19594 21953 14498 16845 12113 3349 4664 2648.7700000000 104 4664 17 12 2647.8600000000 2649.5300000000 1.6700000000 578 11357 1.0000000000 1 1 2648.7700000000 100.0000000000 12 100 67.7500000000 False False 76 58 68 61 68 54 70 53 85 74 75 71 0395cf9d-b000-48f1-b131-2a0fa4bbdfb7 NA A269002 101 True False False 1 4665 2657.1900000000 104 4665 55 48 2656.4500000000 2657.8800000000 1.4300000000 580 3408 0.8064516129 26 31 2657.2200000000 567.7583761470 48 100 293.4166666666 False False 321 491 291 184 314 317 397 311 209 196 336 290 287 207 331 296 401 360 325 409 291 323 218 272 244 312 234 320 186 342 376 320 295 226 215 368 205 329 203 333 69 312 267 299 517 280 271 184 4666 2684.5000000000 104 4666 70 47 2683.0700000000 2685.8900000000 2.8200000000 588 14022 1.0000000000 1 1 2684.5000000000 100.0000000000 47 100 103.3191489361 False False 113 149 95 59 116 127 107 99 92 114 88 115 123 82 118 83 162 120 119 165 73 108 73 67 97 118 110 140 68 114 109 87 95 80 66 111 105 106 68 142 92 73 94 185 73 81 75 4667 2697.8000000000 104 4667 34 32 2697.1300000000 2698.4300000000 1.3000000000 593 4608 0.4000000000 3 5 2697.7700000000 117.3443478689 32 100 98.5312500000 False False 94 78 137 98 78 138 62 78 179 127 91 55 176 108 63 64 94 157 53 109 104 88 85 82 120 144 73 64 101 74 95 84 4668 2712.9000000000 104 4668 9 7 2712.5000000000 2713.5700000000 1.0700000000 597 5424 1.0000000000 1 1 2712.9000000000 100.0000000000 7 100 110.4285714285 False False 82 175 182 73 70 77 114 695ee371-8df9-4915-942e-8b5ea4c7cf09 Trehalose, alpha,alpha'- Sugar (Disaccharide) M000671 101 D-, alpha-, D- alpha'- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 99-20-7 ChEBI:16551 C01083 trehalose 1a695ffd-3a06-4b79-a4c1-a600d9563358 Trehalose, alpha,alpha'-, D- (8TMS) A274002 101 C36H86O11Si8 True False False 1 4669 2719.8000000000 104 4669 49 48 2719.2100000000 2720.4000000000 1.1900000000 598 964 0.8709677419 24 31 2719.8500000000 155.1802222727 48 100 478.2083333333 False False 339 650 302 506 541 545 584 667 439 465 543 492 588 540 325 611 348 543 540 642 402 519 524 605 497 533 445 520 402 425 401 320 323 355 494 535 572 449 346 569 244 555 486 291 540 525 367 500 6129e707-5ea7-469b-8ef5-99b8c86d4240 NA A275004 101 True False False 1 4670 2731.3400000000 104 4670 50 47 2730.7100000000 2732.3100000000 1.6000000000 600 2461 0.8333333333 12 12 2731.3300000000 100.0000000000 47 100 291.5531914893 False False 303 580 342 196 301 260 367 461 164 130 334 274 391 215 143 469 384 456 518 414 135 472 182 246 318 348 211 280 220 335 247 346 120 244 198 353 251 352 105 358 284 383 273 283 174 116 167 4671 2786.3300000000 104 4671 73 55 2785.4500000000 2787.0600000000 1.6100000000 615 10634 1.0000000000 1 1 2786.3300000000 100.0000000000 55 100 211.0545454545 False False 218 151 258 251 220 231 149 102 219 299 189 206 134 233 130 277 269 150 335 147 147 203 213 181 234 259 232 281 198 270 139 259 212 177 158 159 208 287 281 183 229 275 275 219 160 326 150 115 147 176 208 262 227 240 150 92539660-12ad-4c0d-9dea-43d836c92998 NA A279007 101 True False False 1 4672 2798.7500000000 104 4672 55 55 2798.3000000000 2799.2900000000 0.9900000000 617 425 0.7857142857 23 28 2798.7500000000 222.8074559604 55 100 1662.0181818181 False False 1669 949 2006 1742 1578 1529 1329 391 2038 2186 1312 1679 917 2722 282 1946 2593 988 3409 884 1441 2214 1542 1496 2365 2015 2288 1694 2665 1161 716 1943 2447 1488 607 2733 1982 2238 1316 1047 1838 2066 2229 1448 1271 1975 1530 246 1412 1400 570 2772 2659 1654 794 4673 2817.4200000000 104 4673 42 29 2815.8200000000 2818.2800000000 2.4600000000 620 3291 1.0000000000 2 2 2817.3200000000 100.0000000000 29 100 113.4827586206 False False 135 87 112 215 160 63 58 124 63 188 157 178 58 93 138 75 125 107 92 98 75 133 78 76 63 63 136 112 229 4674 2826.1200000000 104 4674 14 13 2825.3100000000 2826.5900000000 1.2800000000 625 6712 1.0000000000 1 1 2826.1200000000 100.0000000000 13 100 70.3076923076 False False 73 66 84 77 64 69 90 71 59 67 69 73 52 4675 2882.6900000000 104 4675 42 30 2881.6100000000 2883.9400000000 2.3300000000 641 5109 0.4000000000 4 5 2882.8600000000 106.6543142438 30 100 83.3333333333 False False 104 67 71 110 109 115 103 61 84 85 118 103 142 55 58 101 78 72 67 69 57 61 81 56 89 84 71 77 74 78 4676 2959.9200000000 104 4676 48 36 2958.7300000000 2961.6200000000 2.8900000000 654 9637 1.0000000000 2 2 2959.9600000000 100.0000000000 36 100 79.3055555555 False False 58 111 58 67 88 56 110 85 85 93 96 85 115 81 75 86 74 86 66 73 72 64 58 93 62 100 74 108 78 60 65 68 67 69 88 81 4677 3071.9700000000 104 4677 48 48 3071.0100000000 3072.9100000000 1.9000000000 670 2141 8.0000000000 1 1 3071.9700000000 100.0000000000 48 100 371.4166666666 False False 497 838 628 226 298 436 319 458 292 280 374 327 395 305 450 306 732 423 331 455 308 399 306 673 231 195 410 376 257 419 363 406 287 457 285 357 412 451 280 241 55 226 287 315 390 496 377 199 4678 3323.7700000000 104 4678 47 47 3322.9300000000 3324.6000000000 1.6700000000 754 2912 3.5000000000 1 2 3323.7400000000 106.7601297144 47 100 391.0851063829 False False 374 614 588 341 327 400 409 650 232 267 361 380 539 302 550 373 525 478 413 837 312 425 229 437 198 250 404 304 197 305 335 394 353 502 250 533 422 716 263 295 252 235 205 616 405 424 160 4679 956.3700000000 105 4679 28 28 955.5000000000 957.0500000000 1.5500000000 1 4809 0.8125000000 9 16 956.3600000000 865.3826528637 28 100 2051.9642857142 False False 2494 387 2621 670 2337 2551 2485 1250 1823 2366 2596 2831 1641 2154 2822 2124 2243 2491 2552 902 365 2506 2232 2443 1945 2264 1814 2546 4680 958.3800000000 105 4680 22 22 957.6000000000 959.4000000000 1.8000000000 3 5811 0.8571428571 8 14 958.3600000000 809.9860337063 22 100 1512.6818181818 False False 2383 212 864 2378 287 2641 233 2746 2014 2261 558 2531 1913 869 2521 2629 2352 1133 225 230 1557 742 4681 971.5100000000 105 4681 21 21 971.3500000000 971.8000000000 0.4500000000 8 1979 1.0000000000 3 3 971.5100000000 136.1506474375 21 100 254.4285714285 False False 103 94 85 561 109 80 100 70 489 1824 85 64 622 317 65 57 70 105 51 320 72 4682 974.2900000000 105 4682 47 45 973.8700000000 974.8700000000 1.0000000000 9 3928 0.7500000000 3 4 974.3900000000 100.9355618802 45 100 155.0222222222 False False 158 182 79 170 171 70 188 187 108 177 131 131 172 110 195 129 230 141 200 192 121 132 163 138 168 128 178 185 177 186 120 177 208 170 171 136 177 192 126 96 85 133 193 181 114 4683 978.2800000000 105 4683 54 41 977.6600000000 979.3900000000 1.7300000000 9 5379 1.0000000000 1 1 978.2800000000 100.0000000000 41 100 86.0487804878 False False 103 67 80 113 70 58 116 135 92 83 85 109 67 56 75 91 106 76 92 80 60 101 79 99 60 110 80 80 90 103 78 77 74 69 82 115 67 69 103 80 98 4684 988.4500000000 105 4684 54 48 987.8000000000 989.3100000000 1.5100000000 11 3185 1.0000000000 1 2 988.5000000000 110.3178994975 48 100 141.0416666666 False False 172 266 94 261 122 136 91 108 54 115 172 144 210 192 112 141 65 252 200 92 127 103 200 226 215 94 92 78 153 209 139 126 134 199 86 128 150 121 80 101 156 92 130 75 222 97 151 87 4685 1014.4600000000 105 4685 37 35 1013.6100000000 1015.2700000000 1.6600000000 24 8897 1.0000000000 1 1 1014.4600000000 100.0000000000 35 100 147.2000000000 False False 220 95 67 98 96 224 414 111 185 179 279 143 134 88 64 141 67 127 56 238 76 95 59 128 321 114 102 63 110 72 212 383 77 99 215 4686 1017.4500000000 105 4686 45 42 1016.8700000000 1018.5000000000 1.6300000000 24 5067 1.0000000000 2 3 1017.4600000000 115.4264353348 42 100 215.7619047619 False False 320 251 281 215 162 288 268 210 81 411 216 193 99 86 85 312 364 193 286 331 160 302 148 144 184 397 150 290 308 181 109 279 204 233 209 196 66 207 288 191 86 78 4687 1030.5100000000 105 4687 55 55 1030.1900000000 1031.4700000000 1.2800000000 29 5594 0.5000000000 1 4 1030.6800000000 170.2924176594 55 100 297.0000000000 False False 319 418 131 460 303 138 210 452 197 186 251 345 345 375 441 441 250 338 224 190 551 216 232 295 138 464 413 463 180 324 251 453 331 408 257 187 398 186 137 302 301 290 152 282 341 113 402 386 267 195 464 149 288 204 301 4688 1046.1800000000 105 4688 10 10 1045.4800000000 1046.6500000000 1.1700000000 33 15047 1.0000000000 1 1 1046.1800000000 100.0000000000 10 100 81.9000000000 False False 61 78 108 67 60 102 90 63 91 99 4689 1064.5200000000 105 4689 44 35 1063.4900000000 1065.6500000000 2.1600000000 40 6348 1.0000000000 1 1 1064.5200000000 100.0000000000 35 100 88.7142857142 False False 65 98 120 92 69 119 79 81 63 101 165 63 93 57 107 103 69 89 85 84 68 85 83 63 113 70 87 69 110 124 78 100 76 106 71 4690 1078.4800000000 105 4690 66 42 1076.8800000000 1079.7000000000 2.8200000000 46 3565 1.0000000000 1 1 1078.4800000000 100.0000000000 42 100 77.9761904761 False False 81 93 117 85 80 115 58 59 79 68 62 76 60 72 85 83 87 70 84 92 62 89 73 61 112 78 72 76 73 69 87 94 86 61 79 62 63 67 57 70 90 88 4691 1084.8000000000 105 4691 53 53 1084.2300000000 1086.1900000000 1.9600000000 48 3142 0.9545454545 15 22 1084.8000000000 412.5329925337 53 100 2094.8867924528 False False 2150 1392 3887 1678 1438 3753 2655 1115 1814 1282 2751 1399 1004 3401 2280 3889 1442 1289 2192 2509 2030 1540 1599 2357 1713 1663 1837 1891 1328 2817 1675 1812 1523 1540 3641 3661 4225 1598 1627 1757 1771 1673 1352 1570 3082 1976 2510 2417 1736 1754 2098 1310 2626 4692 1088.5000000000 105 4692 46 46 1087.6300000000 1089.6000000000 1.9700000000 48 4679 0.9333333333 10 15 1088.5000000000 338.5765903143 46 100 835.7826086956 False False 729 1196 1222 1183 1206 1385 239 1128 930 404 568 126 1261 1268 156 437 985 1108 1192 621 1071 1190 884 1026 1182 227 971 931 1258 1155 122 143 958 1136 848 1026 955 1378 975 450 404 80 814 556 1233 129 4693 1104.3500000000 105 4693 31 27 1103.8100000000 1104.7600000000 0.9500000000 56 4484 1.4000000000 3 5 1104.2400000000 215.1141745644 27 100 236.9629629629 False False 58 65 81 679 82 265 241 78 570 790 521 61 69 277 94 98 90 250 63 58 244 334 177 560 241 256 96 4694 1108.8600000000 105 4694 79 49 1107.6700000000 1110.0300000000 2.3600000000 58 10784 1.0000000000 1 1 1108.8600000000 100.0000000000 49 100 113.8571428571 False False 113 115 118 76 74 90 135 137 113 104 120 114 103 118 164 112 187 73 141 108 133 95 100 102 98 115 92 123 133 94 97 111 135 63 108 118 123 132 117 120 92 107 128 122 104 131 111 142 118 0f3d1985-dba7-4525-92f5-cef822a2a08f NA114002 (classified unknown) A114002 101 True False False 1 4695 1131.1500000000 105 4695 51 51 1130.2400000000 1132.1800000000 1.9400000000 70 1857 0.6785714285 20 28 1131.1400000000 4790.6141280093 51 100 1673.8627450980 False False 149 3031 292 550 4109 1943 1741 229 1539 7849 1470 1248 2590 1317 1780 4169 840 673 3804 839 382 222 683 1011 559 292 4390 606 65 869 809 2830 4660 716 2046 548 249 745 843 930 140 3155 1729 2072 2883 4714 588 1375 1097 456 3541 4696 1145.8500000000 105 4696 53 47 1145.3300000000 1146.5400000000 1.2100000000 72 4674 4.0000000000 1 1 1145.8500000000 100.0000000000 47 100 120.4042553191 False False 59 142 94 150 125 113 137 135 160 126 116 128 127 156 118 66 116 161 86 140 134 136 93 142 148 137 129 120 85 149 77 136 117 174 107 113 124 147 129 110 118 82 64 99 105 115 114 4697 1152.7900000000 105 4697 13 13 1152.0200000000 1153.4200000000 1.4000000000 74 7131 1.0000000000 1 1 1152.7900000000 100.0000000000 13 100 87.9230769230 False False 79 118 60 221 90 62 92 62 88 73 74 59 65 4698 1168.5400000000 105 4698 20 17 1167.8500000000 1169.3200000000 1.4700000000 80 5433 1.0000000000 1 1 1168.5400000000 100.0000000000 17 100 79.1176470588 False False 80 109 82 60 71 69 57 104 101 82 77 93 75 69 67 80 69 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline 9605bd7c-d569-4828-ad7f-6ed100146953 Proline (1TMS) A117006 101 C8H17NO2Si True False False 1 4699 1178.5200000000 105 4699 40 40 1178.0400000000 1179.2500000000 1.2100000000 86 3774 0.8275862068 6 29 1178.6000000000 681.5434539109 40 100 4907.5250000000 False False 8794 5468 3991 4068 1681 3120 7289 1107 3968 2269 2536 1537 5937 10404 11758 7584 13804 10328 1167 5858 4581 6781 1348 9735 1544 4997 3190 6153 926 2194 6506 2550 7571 7127 2347 2171 7610 3397 1245 1660 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 4700 1196.8200000000 105 4700 41 41 1196.3200000000 1197.4600000000 1.1400000000 91 3758 0.6923076923 16 26 1196.7900000000 400.3414287629 41 100 1042.5609756097 False False 465 430 937 423 416 1204 2138 285 535 513 1549 4842 572 612 329 550 1891 397 1256 420 434 521 1544 656 1064 548 2053 3278 1171 369 964 371 2244 431 1083 292 388 815 1520 2577 658 4701 1200.0500000000 105 4701 13 11 1199.6500000000 1200.5900000000 0.9400000000 93 12760 1.0000000000 1 1 1200.0500000000 100.0000000000 11 100 68.4545454545 False False 66 54 62 108 53 73 94 52 65 55 71 4702 1204.9500000000 105 4702 20 19 1204.7300000000 1205.6600000000 0.9300000000 95 4289 1.0000000000 2 2 1204.9300000000 100.0000000000 19 100 77.7368421052 False False 74 96 58 63 82 93 67 87 57 102 85 79 81 80 70 84 73 52 94 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 4703 1236.0500000000 105 4703 54 54 1235.5900000000 1236.5900000000 1.0000000000 108 1612 1.0000000000 18 26 1236.1000000000 479.6903669261 54 100 2467.7407407407 False False 2765 2463 2671 2243 2455 2083 1932 2471 2733 2201 2452 1874 2722 2284 2783 2478 2421 3164 2138 2395 2797 2671 2197 2799 2770 2807 2630 2773 2352 1996 2820 2801 2480 2364 2586 2503 2589 2669 2226 2630 2591 2699 2251 2378 2765 2011 2073 2086 2118 2369 2539 2634 2559 1997 4704 1253.3100000000 105 4704 55 55 1252.8200000000 1254.1900000000 1.3700000000 114 4354 0.6000000000 1 5 1253.1000000000 3786.2985945288 55 100 2980.0000000000 False False 2903 5263 2458 3936 3248 2825 3186 1526 4035 733 2519 2067 1294 3666 1172 3628 2940 2846 2315 3695 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1273.5900000000 1.7800000000 121 7789 1.0000000000 1 2 1272.2800000000 173.2135464005 41 100 116.7317073170 False False 121 139 112 128 88 115 136 79 59 130 112 74 73 182 174 263 150 157 63 185 79 79 119 176 66 156 120 82 155 115 159 105 119 160 103 69 66 68 126 69 55 4708 1289.9200000000 105 4708 53 48 1289.5000000000 1290.6200000000 1.1200000000 128 3950 2.0000000000 1 1 1289.9200000000 100.0000000000 48 100 195.1666666666 False False 195 404 138 232 220 168 175 213 143 150 202 267 105 169 199 135 213 292 253 232 162 283 228 196 192 190 159 257 267 155 192 112 128 206 242 234 212 159 157 309 110 133 117 132 185 224 169 153 4709 1296.3600000000 105 4709 44 41 1295.6200000000 1296.8600000000 1.2400000000 130 2007 3.0000000000 1 1 1296.3600000000 100.0000000000 41 100 934.4634146341 False False 610 448 4084 225 263 876 2416 462 243 575 146 5079 93 4737 621 806 467 1563 567 78 450 256 1795 78 623 427 773 1511 153 72 124 453 187 589 428 2434 2442 467 242 93 357 4710 1301.8000000000 105 4710 64 48 1299.9000000000 1302.6100000000 2.7100000000 132 14678 1.0000000000 1 1 1301.8000000000 100.0000000000 48 100 191.6250000000 False False 148 321 280 99 152 152 323 173 120 68 141 114 191 137 79 379 90 169 150 297 318 89 169 60 190 122 279 77 219 101 175 145 178 98 81 134 199 129 316 108 199 58 211 298 1150 149 112 251 4711 1309.1700000000 105 4711 52 48 1308.6000000000 1309.5700000000 0.9700000000 136 1813 2.3333333333 2 3 1309.2200000000 105.3507498618 48 100 202.2916666666 False False 138 291 188 151 164 160 155 182 234 431 139 158 136 212 374 139 258 177 140 195 536 189 285 222 91 97 231 188 127 91 141 116 327 209 188 106 172 102 479 148 337 142 124 164 158 181 326 211 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 4712 1319.2100000000 105 4712 48 48 1318.9500000000 1319.6200000000 0.6700000000 140 3075 0.9473684210 24 57 1319.2300000000 1251.8410314659 48 100 2388.8333333333 False False 626 1361 712 2692 1955 2106 3142 2144 2299 2434 2351 2370 2923 1994 2889 3058 874 2676 2566 2975 3387 2616 2424 3394 2446 2238 2186 3774 2326 1421 2482 619 3576 1273 3016 2847 3032 2106 3344 2546 2645 2957 2283 1084 1970 2961 3135 2429 4713 1344.8900000000 105 4713 29 28 1344.5600000000 1345.7500000000 1.1900000000 153 3506 2.0000000000 1 1 1344.8900000000 100.0000000000 28 100 86.3214285714 False False 92 81 55 88 76 59 167 58 76 99 62 58 168 73 78 58 62 64 74 73 138 67 87 62 120 78 138 106 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 4714 1350.0800000000 105 4714 49 48 1349.7800000000 1350.3400000000 0.5600000000 154 4216 0.8627450980 40 51 1350.0200000000 304.3808237854 48 100 747.0625000000 False False 308 644 1098 363 367 1167 1718 525 492 138 1202 580 3255 298 164 3146 377 551 669 1357 133 496 362 772 458 983 383 518 284 514 1095 610 888 496 340 520 404 1049 107 426 179 2230 2176 414 545 469 134 455 4715 1354.2500000000 105 4715 38 28 1353.4700000000 1355.0600000000 1.5900000000 155 8512 1.0000000000 1 1 1354.2500000000 100.0000000000 28 100 92.4285714285 False False 115 143 159 73 57 104 55 66 68 104 186 110 83 59 70 55 79 92 103 58 63 111 98 125 71 66 135 80 4716 1368.5800000000 105 4716 16 13 1368.3200000000 1368.8600000000 0.5400000000 161 2869 1.0000000000 1 2 1368.4500000000 100.0000000000 13 100 96.5384615384 False False 87 83 70 104 150 158 75 75 72 58 145 103 75 4717 1374.0800000000 105 4717 58 39 1373.2200000000 1375.6700000000 2.4500000000 163 4125 2.0000000000 1 1 1374.0800000000 100.0000000000 39 100 103.9743589743 False False 84 92 71 91 81 156 106 119 115 88 278 88 91 258 73 115 79 81 97 67 85 86 96 103 114 73 69 79 70 117 131 82 55 216 180 64 78 67 60 f172da52-dc56-437b-a5e1-871d6803822c NA A141006 101 True False False 1 4718 1390.2800000000 105 4718 48 48 1389.9700000000 1390.4900000000 0.5200000000 171 4958 0.9655172413 22 29 1390.2400000000 149.5446137848 48 100 538.9583333333 False False 373 789 502 383 472 405 423 358 648 923 455 403 296 591 1040 459 544 527 375 909 922 817 655 380 439 482 701 391 525 415 357 270 660 649 538 382 500 395 852 647 600 408 426 381 487 496 741 479 4719 1400.8400000000 105 4719 54 48 1400.5000000000 1401.1800000000 0.6800000000 178 4571 0.1538461538 3 13 1400.7600000000 392.5856706917 48 100 175.7708333333 False False 329 633 302 100 118 94 146 117 116 153 141 99 159 137 99 219 605 181 180 152 162 198 116 165 136 166 135 177 128 231 133 306 126 117 139 145 102 117 134 178 91 191 203 340 122 126 84 89 4720 1405.7300000000 105 4720 49 48 1405.4400000000 1406.1100000000 0.6700000000 180 4935 3.0000000000 1 1 1405.7300000000 100.0000000000 48 100 306.2291666666 False False 268 379 213 364 301 257 383 362 193 211 385 394 412 223 143 449 335 442 436 265 301 610 315 292 312 305 248 555 276 331 272 328 187 149 249 363 308 296 174 391 141 287 347 213 306 253 219 256 011c13a9-2e87-47ba-8bfc-b4b403574ae9 D141181 A141013 101 True False False 1 4721 1411.1100000000 105 4721 48 48 1410.9000000000 1411.2500000000 0.3500000000 182 2886 0.9259259259 16 27 1411.1000000000 315.9800261420 48 100 863.0208333333 False False 481 906 1081 644 731 867 868 611 1065 1178 907 857 695 952 1124 992 741 882 639 1564 1171 1298 1088 638 550 1009 1197 690 746 633 816 653 1049 1036 724 645 793 760 924 939 788 784 798 418 844 962 845 842 4722 1421.0000000000 105 4722 28 24 1420.5600000000 1421.4700000000 0.9100000000 188 3452 1.5000000000 1 2 1420.9800000000 102.3216819367 24 100 123.4583333333 False False 73 89 61 63 106 254 66 132 192 255 64 149 128 106 115 68 99 122 78 223 102 99 72 247 4723 1428.5800000000 105 4723 9 8 1428.1200000000 1429.0900000000 0.9700000000 192 11684 1.0000000000 1 1 1428.5800000000 100.0000000000 8 100 64.8750000000 False False 59 66 62 56 60 62 60 94 4724 1442.3700000000 105 4724 37 31 1441.8400000000 1443.0800000000 1.2400000000 196 10355 1.0000000000 1 1 1442.3700000000 100.0000000000 31 100 99.1290322580 False False 94 71 132 55 75 84 118 87 145 154 85 84 96 55 145 154 143 66 128 117 76 113 150 92 89 106 54 86 61 94 64 4725 1453.2500000000 105 4725 49 49 1453.0500000000 1453.6200000000 0.5700000000 201 7649 1.0000000000 3 3 1453.2600000000 100.0000000000 49 100 239.6122448979 False False 174 452 223 233 226 253 240 219 119 287 225 221 202 267 272 251 239 330 198 130 318 246 298 260 163 201 321 305 212 186 167 167 315 269 304 230 244 192 330 284 61 222 288 208 220 190 256 238 285 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 4726 1462.9800000000 105 4726 48 48 1462.7000000000 1463.3000000000 0.6000000000 206 1008 0.8933333333 37 75 1462.9400000000 1320.6684193887 48 100 3658.6250000000 False False 2082 4927 4209 3385 4013 4016 3910 4355 2758 4754 4437 3036 3777 3098 3629 6306 3165 3927 5028 5850 3981 7301 3413 3117 3013 4816 3952 2956 2788 2311 3099 1942 3261 2865 2634 3491 3112 3220 3491 5492 2419 3275 3936 2403 4558 2918 2624 2564 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 4727 1475.7700000000 105 4727 49 49 1475.3500000000 1476.4800000000 1.1300000000 211 619 0.8965517241 45 87 1475.7400000000 651.1202389943 49 100 2941.5102040816 False False 891 1981 1444 2177 2418 2570 1315 1401 2675 9217 1997 80 1596 1799 3869 10069 2413 1190 1819 1290 1903 10026 1737 4146 2780 1541 1639 3657 1640 2210 725 2337 617 8357 3778 2752 1619 2285 1120 8594 1788 5848 1921 2371 1226 2000 3057 8141 2108 4728 1481.3300000000 105 4728 34 26 1480.6600000000 1481.8700000000 1.2100000000 213 4534 2.0000000000 1 1 1481.3300000000 100.0000000000 26 100 72.4230769230 False False 121 80 65 62 64 71 86 87 78 79 93 67 101 74 65 77 61 58 54 61 59 74 69 61 57 59 4729 1485.5300000000 105 4729 7 7 1485.4200000000 1485.8500000000 0.4300000000 215 9879 1.0000000000 1 1 1485.5300000000 100.0000000000 7 100 66.4285714285 False False 66 57 71 52 88 60 71 4730 1489.2800000000 105 4730 81 48 1488.5900000000 1490.4800000000 1.8900000000 217 8448 1.0000000000 1 1 1489.2800000000 100.0000000000 48 100 138.7291666666 False False 199 414 245 108 80 119 136 120 113 88 145 118 125 158 77 156 297 129 122 95 140 127 130 157 120 131 130 176 126 125 111 164 129 102 148 129 85 113 104 163 66 143 153 188 91 148 76 140 4731 1500.1200000000 105 4731 67 49 1499.4100000000 1500.9700000000 1.5600000000 221 12312 1.0000000000 1 1 1500.1200000000 100.0000000000 49 100 98.7346938775 False False 68 114 106 90 79 121 123 89 78 64 102 111 88 81 160 90 213 67 84 92 126 101 123 66 90 67 97 107 85 68 100 109 97 90 84 89 99 91 114 58 83 84 190 155 69 96 115 91 74 4732 1507.6700000000 105 4732 39 31 1506.4600000000 1508.2200000000 1.7600000000 226 3620 3.0000000000 1 1 1507.6700000000 100.0000000000 31 100 133.0645161290 False False 124 142 84 124 178 71 73 107 64 203 84 56 268 74 176 76 110 118 95 516 122 70 125 104 71 91 122 248 195 56 178 4733 1514.4400000000 105 4733 11 8 1513.8900000000 1515.1600000000 1.2700000000 229 15253 1.0000000000 1 1 1514.4400000000 100.0000000000 8 100 74.2500000000 False False 83 62 68 95 69 72 73 72 4734 1521.9200000000 105 4734 54 48 1521.0100000000 1522.4100000000 1.4000000000 232 13929 1.0000000000 1 1 1521.9200000000 100.0000000000 48 100 212.8333333333 False False 136 388 339 98 238 251 233 103 231 266 58 198 241 206 337 280 125 144 149 263 204 277 182 224 190 237 176 171 88 185 195 319 213 271 178 165 201 247 254 63 189 271 255 199 258 275 277 168 4735 1526.7900000000 105 4735 53 49 1526.0000000000 1527.8300000000 1.8300000000 234 7300 0.6666666666 3 3 1526.8500000000 100.0000000000 49 100 355.8367346938 False False 209 180 227 434 385 343 319 60 414 355 585 352 369 268 441 599 356 223 277 415 338 520 416 450 249 388 269 472 289 441 233 355 174 394 403 486 331 389 311 598 465 388 255 252 237 356 394 467 305 4736 1531.0000000000 105 4736 32 26 1530.3300000000 1531.2700000000 0.9400000000 235 5710 1.0000000000 1 2 1530.9900000000 235.9113763849 26 100 147.4615384615 False False 82 468 76 81 144 139 100 78 180 209 124 243 88 126 65 120 277 78 190 146 152 140 156 136 151 85 4737 1537.1800000000 105 4737 24 18 1536.3600000000 1537.9100000000 1.5500000000 240 7947 1.0000000000 1 1 1537.1800000000 100.0000000000 18 100 80.3888888888 False False 99 186 74 68 81 82 71 58 64 78 57 87 73 65 52 72 81 99 eb7383e2-8025-4347-a7fa-758a2bed3e16 Threonic acid Acid (Hydroxy) M000078 101 L- C4H8O5 InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1 7306-96-9 ChEBI:15908 C01620 threonate 37ec4174-f358-4860-9d99-98104be33a70 Threonic acid (4TMS) A156001 101 C16H40O5Si4 38191-88-7 True False False 1 4738 1543.1900000000 105 4738 49 49 1542.6100000000 1543.5000000000 0.8900000000 244 4987 0.9743589743 36 39 1543.1900000000 134.5815414132 49 100 405.0204081632 False False 372 667 344 350 423 386 357 489 74 376 524 370 396 297 401 557 366 719 399 353 361 669 384 357 393 250 297 564 418 316 321 254 312 562 370 364 300 342 318 948 487 393 335 373 421 377 296 521 323 4739 1552.6800000000 105 4739 54 48 1552.1600000000 1553.2700000000 1.1100000000 248 3963 1.0000000000 1 4 1552.6600000000 114.5132775250 48 100 160.5625000000 False False 207 336 217 174 167 107 197 190 99 144 181 163 168 125 106 200 278 169 214 212 140 209 136 204 140 169 129 204 95 197 137 119 124 70 110 157 138 165 111 172 79 202 171 178 166 123 87 121 4740 1562.8100000000 105 4740 59 55 1562.3900000000 1563.2200000000 0.8300000000 253 6629 0.6666666666 2 3 1562.8100000000 107.1198805786 55 100 512.2181818181 False False 527 461 598 615 491 579 417 85 558 104 494 619 91 573 259 515 593 549 718 564 203 621 540 471 578 700 576 652 556 415 505 664 562 564 542 505 619 689 519 597 563 608 522 634 489 154 481 563 545 437 467 526 543 626 526 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 4741 1570.4400000000 105 4741 48 48 1570.1700000000 1570.8300000000 0.6600000000 256 57 0.8070175438 31 57 1570.4800000000 501.6494472452 48 100 1235.6666666666 False False 568 1221 886 902 874 1158 1374 1571 772 1029 1044 1076 1674 1105 1234 2411 797 2662 2149 1452 1296 2172 954 913 1473 1550 1023 2735 1280 1063 1060 869 1155 882 1141 1414 1055 1154 1026 1581 798 1100 1143 514 1044 1209 795 954 4742 1583.6300000000 105 4742 33 29 1582.9500000000 1584.1900000000 1.2400000000 262 2575 9.0000000000 1 2 1583.5800000000 100.0000000000 29 100 421.7586206896 False False 414 808 412 614 585 128 94 190 488 586 954 616 536 80 593 698 103 461 147 623 75 93 188 351 203 800 366 760 265 4743 1606.7100000000 105 4743 78 49 1605.8100000000 1607.7600000000 1.9500000000 273 6105 1.0000000000 1 1 1606.7100000000 100.0000000000 49 100 122.1224489795 False False 158 213 152 109 134 108 163 126 102 72 168 76 104 170 188 71 71 74 108 65 112 151 144 77 198 103 163 119 83 77 195 119 86 224 72 144 185 122 68 120 78 103 66 89 84 171 153 154 92 4744 1612.2400000000 105 4744 51 48 1611.8900000000 1612.8100000000 0.9200000000 276 363 12.0000000000 1 3 1612.2400000000 159.9592863983 48 100 341.3958333333 False False 64 217 425 298 162 419 509 332 256 275 443 344 798 238 231 856 244 201 135 463 474 174 385 349 199 340 447 198 158 110 399 122 1060 398 214 318 289 287 191 229 408 741 583 83 269 566 222 264 4745 1620.3000000000 105 4745 16 12 1619.8200000000 1621.3200000000 1.5000000000 278 1840 0.2500000000 15 20 1620.3200000000 111.4787266999 12 100 81.3333333333 False False 63 90 79 92 75 109 73 125 67 63 63 77 4746 1631.6400000000 105 4746 63 51 1631.2300000000 1633.2500000000 2.0200000000 284 3046 0.2857142857 2 14 1631.5000000000 920.0746417157 51 100 417.4901960784 False False 251 586 152 407 533 114 494 798 68 553 749 673 144 540 296 230 612 564 644 117 161 496 405 366 415 145 631 491 202 212 607 488 150 437 251 126 575 241 192 97 555 632 1112 1074 545 604 500 129 142 101 685 4747 1639.7900000000 105 4747 49 48 1639.4400000000 1640.1900000000 0.7500000000 287 5587 5.0000000000 1 1 1639.7900000000 100.0000000000 48 100 246.9166666666 False False 228 403 174 214 206 221 226 227 253 315 245 198 217 316 321 188 355 162 178 89 411 197 296 258 228 152 306 255 200 236 246 229 391 232 245 237 276 188 366 221 297 252 219 112 215 328 292 231 4748 1645.0800000000 105 4748 63 48 1644.4400000000 1646.6500000000 2.2100000000 289 825 10.3333333333 3 3 1644.9100000000 100.0000000000 48 100 376.2916666666 False False 508 606 367 205 486 374 601 338 224 210 431 374 428 229 135 485 622 537 540 771 171 389 172 440 294 567 244 391 223 513 451 400 130 156 233 474 274 571 131 534 168 494 398 482 631 280 148 232 4749 1653.0600000000 105 4749 54 43 1652.2800000000 1653.7100000000 1.4300000000 292 3248 1.0000000000 1 2 1652.9800000000 155.0829802189 43 100 89.4651162790 False False 64 151 110 75 109 87 81 123 64 90 83 95 87 109 101 70 115 69 77 102 95 94 106 95 76 91 99 68 91 96 61 77 78 75 89 96 73 72 82 121 87 103 60 4750 1661.2400000000 105 4750 49 44 1660.4700000000 1661.6900000000 1.2200000000 295 5103 1.0000000000 1 1 1661.2400000000 100.0000000000 44 100 97.5227272727 False False 136 263 86 114 76 76 101 89 88 83 75 65 74 66 74 188 181 79 93 92 65 170 73 75 86 194 74 118 63 107 100 78 59 94 63 66 115 61 72 76 158 79 66 80 4751 1665.1900000000 105 4751 42 42 1664.7300000000 1665.7100000000 0.9800000000 296 2453 13.0000000000 1 1 1665.1900000000 100.0000000000 42 100 337.1428571428 False False 640 322 261 418 242 254 194 360 328 267 478 298 414 495 62 151 135 233 479 175 568 498 213 233 459 131 518 743 438 290 286 341 238 291 207 356 498 331 258 523 367 167 bd653469-55dc-4409-8ae5-a49fd4373018 NA170001 (classified unknown) A170001 101 True False False 1 4752 1681.2800000000 105 4752 48 48 1680.9300000000 1681.7100000000 0.7800000000 304 1755 0.8800000000 21 25 1681.3400000000 140.6234437258 48 100 315.1041666666 False False 268 590 275 302 242 278 364 240 182 421 273 292 303 315 432 399 296 346 341 201 450 343 276 318 311 303 254 331 323 291 290 257 432 246 314 271 294 261 413 376 320 351 327 271 241 295 321 285 4753 1690.8800000000 105 4753 18 11 1690.5000000000 1691.7800000000 1.2800000000 309 9194 0.4000000000 3 5 1690.8400000000 113.2014688214 11 100 89.9090909090 False False 116 77 110 77 84 62 128 78 80 62 115 4754 1698.6800000000 105 4754 43 37 1697.9100000000 1699.0500000000 1.1400000000 315 3206 2.0000000000 1 1 1698.6800000000 100.0000000000 37 100 89.3243243243 False False 147 235 95 79 63 72 79 62 58 66 86 60 102 56 155 65 87 53 59 69 74 82 74 85 146 74 113 65 91 106 87 113 75 68 99 101 104 4755 1702.2200000000 105 4755 42 40 1701.7300000000 1702.5000000000 0.7700000000 316 7882 1.0000000000 1 2 1702.2900000000 287.1098142803 40 100 250.5250000000 False False 66 544 484 363 159 240 99 96 137 163 293 120 81 287 429 436 570 60 353 179 579 182 122 121 132 66 554 130 105 80 207 117 111 495 383 348 681 118 181 150 4756 1707.7700000000 105 4756 53 53 1707.4900000000 1708.0000000000 0.5100000000 319 3476 2.7500000000 1 4 1707.7800000000 1248.8556463217 53 100 3263.7358490566 False False 3520 3804 3514 3254 3492 3069 3137 2109 3609 2397 3052 3646 1522 3380 4046 3218 3728 3846 4078 2574 3625 3295 3627 1787 3967 3693 3263 3357 2496 3436 3313 3441 3281 3800 2479 3362 3417 2507 3198 3502 3553 3272 3415 3842 2344 3000 3291 3646 3317 3066 3612 3723 3056 b5ac5c95-8091-4b98-9719-ea0221b15a64 D171367 A171024 101 True False False 1 4757 1712.1300000000 105 4757 8 8 1711.9500000000 1712.2400000000 0.2900000000 320 3959 0.4285714285 5 7 1712.1200000000 100.0627997705 8 100 77.0000000000 False False 129 74 69 74 68 61 59 82 4758 1716.0000000000 105 4758 42 40 1715.3300000000 1716.5700000000 1.2400000000 322 3592 0.7500000000 2 4 1716.0100000000 105.5373563351 40 100 133.9250000000 False False 101 76 225 90 115 129 156 81 143 219 219 130 90 127 76 125 138 87 153 181 103 105 182 170 141 281 91 69 125 173 86 177 98 121 169 107 145 161 100 92 c58e0717-cc79-44c4-84ae-5874893a1364 NA A174005 101 True False False 1 4759 1720.4600000000 105 4759 48 48 1720.2000000000 1720.7700000000 0.5700000000 324 3107 0.6666666666 11 30 1720.4500000000 344.3664375822 48 100 583.5416666666 False False 738 397 851 441 658 586 668 972 526 148 806 740 562 456 303 370 654 678 590 1481 230 451 447 1324 796 482 643 1113 363 718 720 608 281 676 419 579 516 738 289 537 315 402 545 114 737 519 353 470 4760 1725.6400000000 105 4760 12 10 1725.0900000000 1725.9900000000 0.9000000000 327 1342 6.0000000000 1 1 1725.6400000000 100.0000000000 10 100 110.3000000000 False False 225 60 69 133 68 144 74 159 80 91 4761 1736.8700000000 105 4761 49 48 1736.5300000000 1737.0800000000 0.5500000000 331 2596 0.4000000000 1 10 1736.9700000000 766.1556164584 48 100 396.0833333333 False False 432 959 492 371 282 361 408 469 209 344 467 394 442 380 363 503 543 522 333 175 286 464 445 423 384 414 437 476 288 359 357 475 403 329 357 350 407 320 332 451 259 379 427 408 325 388 316 304 741d97d6-e08f-45a8-a2a4-35e151fe3efa NA A175008 101 True False False 1 4762 1745.4200000000 105 4762 55 51 1744.4100000000 1745.6300000000 1.2200000000 333 2226 0.5555555555 7 18 1745.4700000000 416.0756176991 51 100 1275.4313725490 False False 1575 1120 1759 1212 1520 1191 1492 78 2099 1418 518 1561 1578 1177 1122 923 913 91 1463 1453 1246 3199 827 915 1135 2493 1754 1084 1449 2092 1034 1546 1697 1476 918 1827 1253 1298 1187 1523 964 1199 72 972 972 1253 470 1543 1247 1075 1064 4763 1752.8300000000 105 4763 56 44 1752.2100000000 1753.4800000000 1.2700000000 335 13092 1.0000000000 1 1 1752.8300000000 100.0000000000 44 100 99.3409090909 False False 118 282 102 78 89 74 68 82 87 144 87 102 73 59 59 65 84 52 88 127 163 64 388 62 79 70 70 84 83 82 119 86 150 65 76 83 101 107 79 76 82 73 120 89 4764 1756.7600000000 105 4764 50 45 1756.2600000000 1757.3400000000 1.0800000000 337 5604 0.7500000000 4 4 1756.7900000000 100.2201737803 45 100 185.6888888888 False False 215 209 182 224 185 191 196 222 57 235 281 254 163 123 209 253 258 217 93 191 172 261 160 171 187 286 165 147 285 229 119 155 181 167 199 183 113 190 181 176 91 186 213 90 91 4765 1768.1000000000 105 4765 49 38 1767.4000000000 1768.7300000000 1.3300000000 339 3157 1.0000000000 1 1 1768.1000000000 100.0000000000 38 100 141.8421052631 False False 120 84 119 160 99 163 142 163 177 236 200 146 183 120 198 122 110 152 201 104 181 199 126 175 244 81 125 165 110 123 90 62 114 104 160 83 161 88 4766 1774.9100000000 105 4766 55 47 1774.3800000000 1775.4600000000 1.0800000000 340 9482 1.0000000000 1 1 1774.9100000000 100.0000000000 47 100 163.0000000000 False False 185 121 244 92 211 103 145 247 92 56 282 195 164 149 94 96 249 243 192 231 59 115 118 284 182 166 225 238 79 216 245 248 123 187 134 133 129 255 113 179 96 65 123 157 124 131 146 4767 1789.5900000000 105 4767 53 48 1789.2200000000 1790.3100000000 1.0900000000 345 2708 2.0000000000 1 2 1789.5600000000 117.1063795165 48 100 366.8541666666 False False 200 201 144 352 300 418 368 401 382 405 354 398 435 472 526 395 104 292 371 335 611 323 490 307 305 322 464 376 417 188 390 231 568 345 425 321 441 290 511 449 454 346 339 166 383 393 517 384 4768 1799.5800000000 105 4768 10 8 1799.2700000000 1800.0000000000 0.7300000000 347 9260 1.0000000000 1 2 1799.7000000000 187.0278191424 8 100 361.7500000000 False False 268 462 331 434 503 69 498 329 4769 1802.3500000000 105 4769 45 45 1801.8800000000 1803.0900000000 1.2100000000 347 10640 1.0000000000 1 1 1802.3500000000 100.0000000000 45 100 2346.8222222222 False False 1101 1667 2251 2922 1542 1791 3751 4544 1872 1958 918 3518 5513 1726 3425 643 813 1084 5978 1629 3051 3460 960 2678 3057 1522 2415 862 1447 4125 2498 2178 1377 2029 624 4668 2209 2548 1116 1546 2999 1839 2923 3208 1622 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 4770 1811.6000000000 105 4770 48 48 1811.3300000000 1812.4500000000 1.1200000000 348 162 0.9237288135 32 118 1811.6000000000 2091.3312348064 48 100 16412.0000000000 False False 15760 15902 16262 14736 15825 14782 15544 16122 17014 19860 15877 14804 15752 15218 23766 15676 16029 15918 16129 16045 20869 16547 18138 16135 14702 14602 16922 15850 15408 15429 14654 15847 19613 15898 15726 15882 15251 16324 19714 15995 17289 14834 16035 16024 16188 17783 17807 15289 4771 1815.5200000000 105 4771 37 37 1813.9700000000 1816.2300000000 2.2600000000 348 163 0.8461538461 14 39 1815.5500000000 1480.9746877307 37 100 10712.4054054054 False False 12628 1907 12067 10957 10477 10725 13032 14528 12513 10803 12705 5226 51 11728 14704 14707 11923 12332 11789 12726 8443 14672 4270 11896 9978 12107 6450 4977 12109 4755 13480 13964 11745 12569 13186 13100 11130 4772 1825.6600000000 105 4772 54 35 1824.3100000000 1826.5000000000 2.1900000000 352 7162 0.6666666666 2 3 1827.3800000000 155.2433318285 35 100 108.4285714285 False False 187 472 146 90 57 92 111 63 84 77 101 70 118 158 99 75 61 126 60 151 96 69 68 130 125 95 72 113 71 98 91 103 100 92 74 4773 1832.4800000000 105 4773 64 48 1831.6300000000 1833.1500000000 1.5200000000 353 5266 1.0000000000 1 1 1832.4800000000 100.0000000000 48 100 165.3541666666 False False 122 374 95 191 147 163 200 205 74 156 175 152 185 143 152 235 184 260 217 75 171 211 171 226 179 142 176 232 168 151 128 142 175 133 161 170 134 185 98 210 92 180 147 73 144 182 106 145 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 4774 1839.8100000000 105 4774 47 47 1839.3300000000 1840.1200000000 0.7900000000 358 1898 0.7540983606 46 61 1839.8300000000 230.2634960321 47 100 779.0851063829 False False 628 759 624 861 968 781 761 321 685 1255 884 1029 886 678 896 854 847 757 604 649 977 989 1455 703 685 873 930 701 796 720 460 561 648 782 1013 909 587 389 826 431 864 1094 203 934 1173 480 707 4775 1843.7500000000 105 4775 49 46 1843.0800000000 1844.3200000000 1.2400000000 360 8800 1.0000000000 1 1 1843.7500000000 100.0000000000 46 100 154.5434782608 False False 130 166 193 151 119 206 190 81 146 143 183 196 134 135 178 93 228 188 167 130 134 219 137 168 156 153 213 179 130 149 182 123 113 154 207 116 166 119 186 94 182 168 121 115 134 134 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 4776 1848.3900000000 105 4776 49 49 1848.1200000000 1848.8900000000 0.7700000000 362 2151 0.8630136986 11 73 1848.4500000000 1266.5129453153 49 100 3692.1632653061 False False 5504 12666 5993 1963 1864 2477 1594 2978 1538 4792 2179 1308 3631 3850 3375 3106 23277 4682 2299 2813 5736 2713 2701 3071 2335 2027 3282 4467 977 5457 1917 4766 5651 2101 2512 3074 2599 1982 5010 2812 69 3155 3108 1731 3710 2375 3289 3718 2682 4777 1854.7000000000 105 4777 25 18 1853.8900000000 1855.5600000000 1.6700000000 365 11540 1.0000000000 1 1 1854.7000000000 100.0000000000 18 100 152.7777777777 False False 248 242 144 156 224 192 112 161 58 85 130 175 184 163 66 57 136 217 4778 1857.4600000000 105 4778 49 49 1857.0800000000 1857.8500000000 0.7700000000 365 2314 3.0000000000 1 1 1857.4600000000 100.0000000000 49 100 2301.4489795918 False False 3276 7385 3142 985 950 1216 548 2138 1340 3593 746 439 1907 2531 2575 2067 16464 2344 908 2227 4218 1911 2024 2357 1120 749 2045 2463 219 4249 701 2559 4489 930 1986 1291 1885 696 4195 1530 51 2540 1335 434 2229 851 2486 2888 1559 4779 1868.9700000000 105 4779 55 44 1868.1500000000 1869.5600000000 1.4100000000 371 13906 1.0000000000 1 1 1868.9700000000 100.0000000000 44 100 158.6818181818 False False 140 514 225 131 149 113 87 109 195 87 125 136 166 129 182 616 213 125 190 159 111 64 148 131 153 177 104 229 97 238 83 73 154 103 133 186 139 125 145 91 126 120 104 157 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 4780 1874.6600000000 105 4780 53 53 1873.8200000000 1875.0300000000 1.2100000000 372 733 0.8484848484 9 33 1874.6900000000 1194.7878785439 53 100 3066.7735849056 False False 4654 10300 4226 1856 1787 2226 1809 76 2663 1102 2981 65 2194 1550 2838 2699 2927 2559 100 16412 9746 2164 2053 4187 2305 2317 4190 1922 2157 2782 8710 1336 4348 1951 4180 4601 1942 2161 2527 2012 1957 3581 2644 117 2178 84 2937 1680 4420 2135 2811 3092 2288 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 0a2b3536-2245-4c0e-bdbc-495766eeec67 Glucose (1MEOX) (5TMS) BP A191001 101 C22H55NO6Si5 True False False 1 4781 1895.5000000000 105 4781 51 48 1894.9700000000 1895.9000000000 0.9300000000 380 577 0.6153846153 12 13 1895.5100000000 101.8230751004 48 100 361.7291666666 False False 538 1073 450 191 169 264 162 284 94 272 228 109 295 271 349 260 1894 1020 224 224 426 256 238 411 187 219 314 1011 162 403 204 534 459 211 217 249 233 226 401 290 222 294 166 588 204 280 325 262 4782 1900.7400000000 105 4782 94 54 1899.6000000000 1901.8500000000 2.2500000000 382 6690 0.6666666666 1 3 1900.7400000000 257.5715890746 54 100 160.0740740740 False False 169 245 118 167 174 136 125 171 161 168 124 163 121 140 143 164 142 177 144 165 157 123 148 295 159 200 180 152 150 193 175 158 162 198 158 188 116 155 160 150 183 194 117 197 101 110 137 189 187 150 151 186 119 129 ed1d1e61-fefb-430a-afdc-d1f4a957fc3d Mannitol Polyol (Hexitol) M000687 101 D- C6H14O6 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 69-65-8 ChEBI:16899 C00392 mannitol 17ebbe6c-f35a-4ae9-bb74-8f669ec70581 Mannitol (6TMS) A193002 101 C24H62O6Si6 True False False 1 4783 1907.7600000000 105 4783 14 11 1907.1000000000 1908.1400000000 1.0400000000 385 5350 0.2000000000 13 15 1907.7600000000 135.9899357781 11 100 93.4545454545 False False 110 181 103 76 56 109 85 66 70 113 59 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 4784 1916.0400000000 105 4784 60 50 1913.7500000000 1916.7900000000 3.0400000000 387 2723 0.2093023255 7 86 1916.2800000000 5683.9751896815 50 100 1798.2400000000 False False 8727 19194 3967 516 403 394 2151 1748 79 77 129 615 379 1006 1541 124 111 183 6665 601 725 378 151 2532 130 2965 356 2070 110 2967 414 6889 413 7926 166 166 340 2145 400 1687 146 340 120 530 328 5347 519 142 165 735 4785 1924.0900000000 105 4785 19 18 1923.8000000000 1924.5000000000 0.7000000000 390 14455 1.0000000000 1 1 1924.0900000000 100.0000000000 18 100 72.8333333333 False False 60 104 71 71 59 67 65 67 56 86 83 57 76 76 60 98 73 82 4786 1929.8400000000 105 4786 55 48 1929.4200000000 1930.4700000000 1.0500000000 391 3229 16.0000000000 1 1 1929.8400000000 100.0000000000 48 100 296.7500000000 False False 159 403 191 275 336 265 300 195 225 439 315 246 332 373 357 309 238 247 283 474 326 289 377 371 254 287 305 277 335 312 286 124 332 255 399 285 308 220 285 340 286 326 388 54 280 413 235 333 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 4787 1939.9300000000 105 4787 48 48 1939.2600000000 1940.4500000000 1.1900000000 397 1378 0.7956204379 44 137 1939.9200000000 2171.6283469029 48 100 10955.6666666667 False False 13148 17705 10208 8968 10948 10284 13947 15473 5758 3814 12369 10341 15382 7821 3087 19509 10102 18372 18127 21482 3455 18991 6032 12260 12966 16613 7180 18679 8630 11912 8428 11783 3015 7202 8883 13974 8225 15230 3038 17034 2309 10591 11331 11035 12249 6893 2369 8720 4788 1944.6400000000 105 4788 13 12 1944.3500000000 1945.1100000000 0.7600000000 399 5646 1.0000000000 1 1 1944.6400000000 100.0000000000 12 100 97.1666666666 False False 102 148 83 142 78 76 86 64 142 89 63 93 4789 1946.0600000000 105 4789 28 24 1945.5800000000 1946.5400000000 0.9600000000 399 394 0.2978723404 8 47 1946.0800000000 1064.1187070060 24 100 584.8333333333 False False 1549 3600 860 68 182 291 151 116 110 1359 81 71 248 460 147 217 1194 1269 180 195 175 53 1334 126 4790 1958.9400000000 105 4790 13 12 1958.3700000000 1959.4800000000 1.1100000000 401 8422 1.0000000000 1 1 1958.9400000000 100.0000000000 12 100 81.5000000000 False False 146 79 60 83 61 90 76 63 70 60 107 83 4791 1977.1600000000 105 4791 48 48 1976.6600000000 1977.5500000000 0.8900000000 407 129 6.0000000000 3 7 1977.1800000000 182.8713477700 48 100 393.5625000000 False False 297 634 352 449 428 349 354 375 343 493 439 388 492 404 454 564 335 428 351 184 506 485 464 492 325 396 482 442 380 336 305 227 417 381 374 415 401 321 407 445 277 408 374 314 377 440 340 247 4792 1986.7200000000 105 4792 50 43 1985.3600000000 1987.4400000000 2.0800000000 411 717 11.0000000000 1 1 1986.7200000000 100.0000000000 43 100 223.0000000000 False False 187 520 248 169 199 169 208 252 83 243 73 155 265 133 69 378 249 378 350 382 323 98 286 221 302 181 350 147 258 199 273 156 156 240 165 235 299 195 198 148 179 129 141 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 4793 1997.3600000000 105 4793 47 47 1997.0900000000 1997.8100000000 0.7200000000 413 453 0.8606557377 66 122 1997.3900000000 408.7021559038 47 100 1760.2127659574 False False 2979 4657 1131 1433 1536 2080 2091 741 1381 2501 1754 1609 1215 1518 1909 4143 2058 1652 462 1717 2882 1516 2426 1180 1736 1436 2535 1685 1813 1365 1633 1523 968 1293 1523 1421 1395 1530 2138 717 1507 1977 2780 1586 1379 1147 1072 4794 2044.2700000000 105 4794 61 55 2043.4200000000 2044.8400000000 1.4200000000 429 3733 4.0000000000 1 1 2044.2700000000 100.0000000000 55 100 281.7818181818 False False 273 212 213 302 234 258 255 237 257 366 273 325 241 227 227 198 288 252 328 157 356 222 264 202 257 289 261 1261 295 268 255 267 217 243 227 261 295 297 280 259 238 193 323 303 193 340 332 202 266 264 287 296 253 314 295 4795 2070.7400000000 105 4795 49 48 2070.3800000000 2071.0700000000 0.6900000000 438 2804 0.8369565217 47 92 2070.8100000000 315.3798311999 48 100 713.6666666666 False False 629 1232 733 749 721 667 845 782 580 634 794 655 843 748 538 938 732 798 843 965 518 876 766 851 647 738 759 906 694 503 701 679 431 643 735 722 667 684 527 988 369 681 733 596 704 605 467 640 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 4796 2078.4900000000 105 4796 48 48 2077.9400000000 2078.9800000000 1.0400000000 441 3994 0.8066298342 36 181 2078.5000000000 2686.9607247407 48 100 10125.2291666667 False False 5712 12114 5472 9784 9574 9724 13481 11367 9197 8988 9393 11377 12776 10988 7548 14399 5261 13248 13501 14859 8316 13166 9698 11894 13450 12111 9887 16125 10046 7251 9444 5274 7303 8645 11626 11938 11156 10359 7537 13867 5338 10462 9536 5220 10527 9607 6615 10850 12d39077-7a6c-4ba8-9ebb-cfff87cd9770 NA211001 A211001 101 True False False 1 4797 2090.0200000000 105 4797 48 48 2089.7900000000 2090.4400000000 0.6500000000 445 858 0.8275862068 18 29 2090.0000000000 1468.2476735325 48 100 887.4166666666 False False 1236 2420 1045 815 749 756 945 934 441 852 931 822 960 785 840 952 1503 1013 974 692 844 1018 853 1049 732 832 701 1031 764 1017 599 1179 792 668 770 868 726 708 853 960 559 932 904 601 826 837 663 645 4798 2096.9800000000 105 4798 21 18 2096.4500000000 2097.7800000000 1.3300000000 446 11777 1.0000000000 1 1 2096.9800000000 100.0000000000 18 100 70.1111111111 False False 82 63 74 63 62 76 64 60 55 71 85 68 86 81 72 68 74 58 4799 2112.4500000000 105 4799 66 45 2111.5900000000 2113.4300000000 1.8400000000 450 10741 1.0000000000 1 1 2112.4500000000 100.0000000000 45 100 95.6888888888 False False 91 222 77 109 84 65 58 88 132 66 58 94 116 98 89 115 130 89 125 72 80 126 84 73 95 132 69 97 85 108 77 79 81 81 90 126 103 151 99 70 98 52 108 90 74 4800 2118.5900000000 105 4800 35 24 2118.0700000000 2119.5700000000 1.5000000000 452 1801 0.3333333333 7 9 2118.6800000000 141.4823614259 24 100 78.0000000000 False False 51 157 68 77 62 64 80 72 95 75 108 59 97 65 81 108 62 62 86 94 59 66 58 66 4801 2130.1600000000 105 4801 47 47 2129.7900000000 2130.5600000000 0.7700000000 456 2660 36.0000000000 1 1 2130.1600000000 100.0000000000 47 100 314.2340425531 False False 350 351 355 299 342 294 346 278 301 345 325 330 297 286 318 358 329 328 372 278 387 327 348 253 352 323 325 321 230 281 321 272 290 277 323 309 321 279 405 238 345 301 256 315 314 262 312 4802 2136.8100000000 105 4802 48 48 2136.3300000000 2137.2500000000 0.9200000000 457 1624 0.9180327868 30 61 2136.8000000000 347.0493007754 48 100 16326.5208333333 False False 17506 11183 16425 18258 16563 16970 16415 15941 16067 17192 17495 16808 16658 17382 17584 15944 15870 17056 16133 14074 16727 15448 17062 14950 16125 15847 16138 16235 16742 15935 17831 17748 15200 16886 17256 17024 17661 16585 16750 16190 10515 16731 16218 14977 17642 18308 16103 15315 4803 2151.3600000000 105 4803 63 39 2149.8800000000 2152.7600000000 2.8800000000 462 5111 1.0000000000 1 1 2151.3600000000 100.0000000000 39 100 92.0000000000 False False 189 113 121 68 86 71 81 75 94 97 82 109 80 134 67 125 66 124 119 108 104 69 131 87 88 65 92 95 89 102 57 67 89 72 85 70 80 68 69 4804 2165.4100000000 105 4804 17 14 2164.6800000000 2166.0800000000 1.4000000000 466 9796 1.0000000000 1 1 2165.4100000000 100.0000000000 14 100 73.7142857142 False False 75 82 59 55 52 75 67 114 56 67 103 60 74 93 4805 2200.0000000000 105 4805 65 55 2198.9700000000 2200.8000000000 1.8300000000 475 8333 1.0000000000 1 1 2200.0000000000 100.0000000000 55 100 164.6363636363 False False 111 190 155 190 168 144 131 88 158 151 182 199 116 144 172 71 176 171 172 177 168 161 180 141 188 193 191 191 179 150 163 208 173 207 127 197 180 148 182 176 194 198 146 149 155 156 153 194 173 142 188 127 210 153 148 4806 2216.3000000000 105 4806 52 38 2215.1100000000 2217.6600000000 2.5500000000 477 12521 1.0000000000 1 1 2216.3000000000 100.0000000000 38 100 92.5000000000 False False 72 164 71 81 101 98 75 100 101 74 103 58 68 113 104 99 80 102 127 249 77 93 71 123 67 66 78 87 87 55 68 81 98 75 84 99 82 84 4807 2223.4000000000 105 4807 9 8 2222.9400000000 2223.4800000000 0.5400000000 478 11177 1.0000000000 1 1 2223.4000000000 100.0000000000 8 100 69.3750000000 False False 63 61 67 82 87 71 66 58 4808 2243.2300000000 105 4808 48 48 2242.4300000000 2243.9100000000 1.4800000000 483 3393 72.0000000000 1 1 2243.2300000000 100.0000000000 48 100 3503.8541666666 False False 3642 6617 3876 3011 2908 3351 3103 4309 2605 4069 3414 3334 3375 3226 4234 5115 4545 3247 3941 4230 4197 5138 3676 3650 2313 4096 3289 3153 3431 2662 3248 2491 3555 3233 2823 3028 3096 3519 3453 4015 2237 2686 2916 2762 3773 3758 3372 2463 52456612-1df9-4cf8-b114-6e9b1ef19f2c NA A228001 101 True False False 1 4809 2255.5000000000 105 4809 14 11 2254.8300000000 2256.5300000000 1.7000000000 488 4739 0.1875000000 9 16 2255.5800000000 102.1373400182 11 100 72.4545454545 False False 110 59 76 58 73 59 82 83 63 78 56 4810 2262.4000000000 105 4810 57 48 2261.4400000000 2263.3500000000 1.9100000000 490 7232 1.0000000000 1 1 2262.4000000000 100.0000000000 48 100 206.8333333333 False False 397 174 91 94 197 112 84 925 206 248 110 643 115 363 99 253 132 78 460 150 111 173 152 123 160 513 176 91 297 161 372 74 100 590 83 168 143 90 118 117 91 66 252 123 62 179 334 78 4811 2269.4600000000 105 4811 17 14 2268.7000000000 2270.1800000000 1.4800000000 491 6050 1.0000000000 1 1 2269.4600000000 100.0000000000 14 100 135.1428571428 False False 82 59 312 145 57 390 90 80 101 94 71 220 105 86 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 4812 2278.2000000000 105 4812 49 49 2277.4500000000 2278.6100000000 1.1600000000 492 1494 0.8173913043 32 115 2278.2100000000 2063.7111229279 49 100 12214.1632653061 False False 10805 12744 11966 11594 12380 11435 13377 13403 11681 12138 14189 13934 14536 13146 11420 13378 13186 13926 13643 13552 11410 14652 12498 13891 11957 12777 13648 14665 12837 9763 12866 10819 10080 13297 12740 13074 12513 13054 11122 14231 8013 85 12514 13176 9099 12192 12676 10536 11876 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 4813 2283.7700000000 105 4813 47 47 2283.1000000000 2284.3000000000 1.2000000000 493 2494 0.6338028169 43 71 2283.7700000000 367.7762236962 47 100 1106.0212765957 False False 937 931 949 1111 1111 1311 1501 1045 980 1179 1107 1222 996 941 1403 1273 1392 1261 1558 1001 1319 961 1549 927 1146 1108 1163 1181 583 1108 1182 909 1089 1063 1183 1049 962 828 1421 588 1263 1183 791 1185 1201 898 934 4814 2289.9400000000 105 4814 12 9 2289.5500000000 2290.5100000000 0.9600000000 497 10315 1.0000000000 1 1 2289.9400000000 100.0000000000 9 100 306.3333333333 False False 80 333 669 157 202 573 85 168 490 4815 2293.7200000000 105 4815 20 17 2292.8600000000 2294.4300000000 1.5700000000 499 14322 1.0000000000 1 1 2293.7200000000 100.0000000000 17 100 75.8235294117 False False 117 68 90 59 74 91 61 67 73 85 63 73 85 81 66 61 75 4816 2300.7600000000 105 4816 38 30 2300.1900000000 2301.5800000000 1.3900000000 500 13286 1.0000000000 1 1 2300.7600000000 100.0000000000 30 100 101.0333333333 False False 98 114 80 85 131 92 116 144 116 80 67 129 132 72 79 60 71 88 131 152 57 85 211 140 52 86 70 95 143 55 4817 2305.1500000000 105 4817 25 15 2304.6500000000 2306.2200000000 1.5700000000 501 6514 1.0000000000 1 1 2305.1500000000 100.0000000000 15 100 128.6000000000 False False 133 96 175 85 114 263 179 155 66 119 73 70 213 68 120 cdf15815-3903-4fe0-9548-093eea1d517f NA A234001 101 True False False 1 4818 2326.6100000000 105 4818 57 55 2325.9900000000 2327.1400000000 1.1500000000 505 0 0.6296296296 9 27 2326.4900000000 2371.2920637822 55 100 1727.8909090909 False False 3267 1700 807 948 2361 977 573 116 5847 3943 2361 356 133 1560 7545 824 3371 609 2762 1061 1032 5037 602 1018 1235 1459 1589 1275 5226 1330 226 2346 632 2452 222 1366 5618 944 1050 294 904 362 1151 236 992 825 664 1918 2716 1006 393 1730 5060 634 369 4819 2351.8500000000 105 4819 48 48 2351.3800000000 2352.2900000000 0.9100000000 514 3648 18.0000000000 1 2 2351.9400000000 236.3341154239 48 100 915.9583333333 False False 1621 3271 2400 623 876 664 745 850 683 667 1012 638 679 716 436 845 2356 686 878 884 807 1057 908 1182 574 870 889 960 558 1320 580 1461 769 529 608 611 757 639 827 779 393 816 809 1315 546 828 569 475 4820 2381.3100000000 105 4820 55 34 2379.3800000000 2383.3000000000 3.9200000000 521 8370 1.0000000000 1 1 2381.3100000000 100.0000000000 34 100 83.1764705882 False False 138 106 68 80 78 75 68 97 86 112 63 107 84 99 66 102 81 70 80 75 108 82 63 97 88 65 77 58 67 77 81 79 83 68 4821 2400.8000000000 105 4821 53 44 2400.0500000000 2401.6400000000 1.5900000000 525 12244 1.0000000000 1 1 2400.8000000000 100.0000000000 44 100 127.0000000000 False False 98 221 147 160 116 136 149 144 60 161 103 172 136 174 108 255 143 89 197 118 160 139 163 79 197 88 131 84 144 94 114 137 74 95 79 142 81 134 152 93 95 81 66 79 4822 2412.1600000000 105 4822 52 48 2411.5200000000 2413.0700000000 1.5500000000 528 11194 1.0000000000 1 1 2412.1600000000 100.0000000000 48 100 203.4375000000 False False 274 546 442 188 172 197 173 228 109 169 269 169 185 126 210 240 375 197 254 103 153 330 177 144 133 184 196 149 181 234 176 271 170 160 148 163 174 177 182 222 65 202 209 186 229 155 210 159 4823 2433.2100000000 105 4823 50 48 2432.5000000000 2433.8200000000 1.3200000000 533 14849 1.0000000000 1 1 2433.2100000000 100.0000000000 48 100 377.5416666666 False False 491 863 700 328 301 411 412 491 296 393 525 404 316 253 348 433 620 343 423 142 415 521 322 311 228 402 284 277 387 443 334 511 281 209 226 363 278 345 347 402 186 362 371 473 443 327 321 260 4824 2462.5800000000 105 4824 57 48 2461.9500000000 2463.4200000000 1.4700000000 541 13883 1.0000000000 1 1 2462.5800000000 100.0000000000 48 100 250.2708333333 False False 263 493 383 241 261 239 215 283 172 204 265 274 256 217 299 310 333 183 281 152 285 273 267 153 174 269 261 132 279 298 278 234 265 243 218 216 218 170 270 263 143 218 291 311 288 236 230 206 4825 2470.4400000000 105 4825 32 28 2469.6400000000 2471.3700000000 1.7300000000 543 7313 1.0000000000 1 1 2470.4400000000 100.0000000000 28 100 74.0357142857 False False 71 70 70 64 54 56 57 79 86 64 102 99 104 66 59 86 76 80 97 60 65 68 73 63 79 65 92 68 4826 2489.7500000000 105 4826 50 48 2489.1500000000 2490.3100000000 1.1600000000 545 6116 1.0000000000 1 1 2489.7500000000 100.0000000000 48 100 306.0208333333 False False 436 846 518 261 279 321 318 369 228 271 392 293 299 191 274 359 458 348 346 290 254 374 284 264 197 315 259 325 340 291 217 440 252 227 203 263 224 298 227 272 137 288 280 347 234 277 252 251 4827 2548.2100000000 105 4827 17 16 2547.8200000000 2548.7300000000 0.9100000000 555 10185 1.0000000000 1 1 2548.2100000000 100.0000000000 16 100 64.0625000000 False False 67 61 64 57 67 70 80 58 84 58 69 66 56 51 52 65 4828 2564.5600000000 105 4828 42 35 2563.2500000000 2565.1800000000 1.9300000000 559 11668 1.0000000000 1 1 2564.5600000000 100.0000000000 35 100 78.7714285714 False False 85 114 96 77 96 83 85 84 77 91 68 72 68 86 69 98 70 67 61 82 85 69 102 66 87 58 72 85 60 95 67 63 90 78 51 4829 2601.8000000000 105 4829 22 20 2601.4600000000 2602.8600000000 1.4000000000 566 10372 1.0000000000 1 1 2601.8000000000 100.0000000000 20 100 72.0000000000 False False 76 75 70 64 88 66 83 63 95 77 63 75 76 60 75 67 60 67 73 67 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 4830 2616.6300000000 105 4830 48 48 2615.8400000000 2617.0900000000 1.2500000000 569 1103 0.9310344827 27 87 2616.6300000000 2017.6247034436 48 100 14646.2083333333 False False 14170 12307 13804 13493 15472 14247 14079 14552 17837 17877 13285 62 15261 14358 15569 18885 13527 13498 14446 13935 14236 17451 14190 16698 14093 13590 13862 15436 14677 16666 13346 14970 14823 17884 16187 13494 14434 15070 14422 17313 13823 13507 14509 14239 15705 15748 17742 14239 4831 2619.7300000000 105 4831 21 21 2619.1600000000 2620.8100000000 1.6500000000 569 1128 0.4761904761 13 21 2619.6400000000 311.5879779397 21 100 8225.4285714285 False False 3873 5058 9221 4040 13445 8671 6716 15264 13008 7372 5715 14328 9172 2088 5167 12727 4758 6072 6921 14165 4953 4832 2621.6300000000 105 4832 21 21 2621.3400000000 2622.4700000000 1.1300000000 569 1308 10.0000000000 1 1 2621.6300000000 100.0000000000 21 100 7433.9047619047 False False 1006 2546 8591 9027 8654 9480 2503 10685 9858 10499 10018 9469 6116 9043 10287 1296 11081 9345 8361 6619 1628 4833 2648.9200000000 105 4833 8 8 2648.7300000000 2649.3100000000 0.5800000000 578 4767 1.0000000000 1 1 2648.9200000000 100.0000000000 8 100 62.6250000000 False False 73 62 54 67 55 57 53 80 4834 2657.2000000000 105 4834 62 45 2656.0700000000 2657.9900000000 1.9200000000 580 3409 3.3333333333 3 3 2657.2300000000 100.0000000000 45 100 152.2222222222 False False 152 260 166 98 176 162 180 166 92 115 169 148 142 106 164 131 219 202 154 204 161 148 90 148 132 180 100 131 180 186 197 122 108 107 162 172 94 143 158 147 148 270 106 147 107 4835 2684.6600000000 105 4835 30 27 2683.9700000000 2685.4100000000 1.4400000000 588 8225 1.0000000000 1 1 2684.6600000000 100.0000000000 27 100 72.1111111111 False False 72 87 63 67 85 60 66 67 62 68 96 75 66 86 67 53 77 67 72 73 72 68 67 69 76 100 66 4836 2697.8600000000 105 4836 33 25 2696.7900000000 2698.9600000000 2.1700000000 593 8395 1.0000000000 2 2 2697.8600000000 100.0000000000 25 100 88.8000000000 False False 85 135 51 68 58 75 136 147 96 57 68 95 74 74 176 64 65 81 69 70 107 124 91 92 62 4837 2713.3000000000 105 4837 13 12 2712.8500000000 2713.7200000000 0.8700000000 597 4598 0.4000000000 9 10 2713.1800000000 110.9189537452 12 100 135.2500000000 False False 143 289 122 266 81 73 100 124 219 66 71 69 4838 2720.0800000000 105 4838 55 48 2719.3800000000 2720.9700000000 1.5900000000 598 984 2.2000000000 1 5 2719.9000000000 132.7817396770 48 100 250.6875000000 False False 180 398 145 266 272 320 290 332 253 255 295 231 302 294 126 291 187 249 286 328 205 315 250 325 295 223 240 293 237 223 215 143 183 220 275 291 292 248 205 292 147 235 293 142 240 268 178 260 4839 2731.4600000000 105 4839 56 48 2730.8600000000 2732.1900000000 1.3300000000 600 2490 2.0000000000 1 1 2731.4600000000 100.0000000000 48 100 228.5416666666 False False 218 462 229 182 249 212 228 328 166 101 314 233 313 152 145 323 266 346 306 295 137 374 172 186 245 257 173 216 212 236 211 274 119 265 191 276 203 287 91 246 57 206 307 206 251 231 121 152 4840 2763.9100000000 105 4840 53 33 2762.2700000000 2765.1400000000 2.8700000000 609 7086 1.0000000000 1 1 2763.9100000000 100.0000000000 33 100 124.8181818181 False False 131 67 86 236 254 97 85 59 210 233 72 70 75 87 188 113 170 104 120 89 101 157 175 83 112 88 119 57 147 84 82 285 83 4841 2786.4200000000 105 4841 74 47 2785.2600000000 2788.0300000000 2.7700000000 615 5541 1.0000000000 1 1 2786.4200000000 100.0000000000 47 100 102.2978723404 False False 98 137 153 80 115 70 134 67 78 56 127 117 83 84 111 73 101 91 88 112 120 125 93 99 123 82 110 95 96 117 97 73 133 72 96 121 119 110 111 141 70 89 87 139 112 138 65 92539660-12ad-4c0d-9dea-43d836c92998 NA A279007 101 True False False 1 4842 2798.6600000000 105 4842 55 55 2797.9500000000 2799.1100000000 1.1600000000 617 425 0.7857142857 1 28 2798.7500000000 4089.4248317409 55 100 30391.2909090909 False False 29347 18532 34588 32933 26777 27501 25288 7153 37155 41414 25448 31310 15236 48084 4206 36364 49225 16228 57617 16583 29961 39236 29130 30456 40098 39740 42384 30691 50102 21942 12852 34506 44758 27674 10854 44610 37034 40958 25939 21416 33069 34085 39170 27418 25582 36651 26742 5575 26502 27204 10199 47551 49275 33267 13901 4843 2817.5200000000 105 4843 58 55 2816.9000000000 2818.2000000000 1.3000000000 620 8648 1.0000000000 1 1 2817.5200000000 100.0000000000 55 100 1276.3090909090 False False 2554 1204 816 646 1765 534 393 75 3939 3796 1634 258 112 1262 2376 782 3333 310 2978 523 1006 2486 646 656 1642 2547 1073 884 3276 1193 175 1681 666 1759 208 1439 3573 845 1085 373 501 328 542 252 829 902 445 543 1813 1070 181 1609 3882 648 149 4844 2826.4500000000 105 4844 61 55 2825.8400000000 2827.2300000000 1.3900000000 625 5612 0.7500000000 1 4 2826.2000000000 1749.4302945028 55 100 817.8000000000 False False 1207 612 592 509 1445 235 528 95 1264 2143 425 256 207 1242 447 605 1782 223 2326 295 662 857 1153 740 1557 1344 1507 494 1290 615 259 824 1083 596 159 1630 1690 955 897 175 254 260 454 211 1224 982 623 374 1423 778 127 798 1601 796 149 4845 2846.6900000000 105 4845 33 21 2844.9500000000 2847.8900000000 2.9400000000 630 11476 1.0000000000 1 1 2846.6900000000 100.0000000000 21 100 105.0000000000 False False 68 111 160 169 96 85 80 83 111 96 109 65 117 99 82 150 121 69 56 76 202 4846 2869.0700000000 105 4846 61 53 2868.1600000000 2869.8600000000 1.7000000000 637 6327 0.4000000000 1 5 2869.1200000000 1553.4688297595 53 100 583.8301886792 False False 989 286 373 339 1034 98 197 1287 1434 502 100 118 739 188 359 1295 177 1478 201 489 790 680 448 1037 1075 851 255 1131 420 100 695 684 654 987 1457 679 584 196 179 205 203 96 747 753 368 237 991 604 166 437 1034 400 117 4847 2883.5800000000 105 4847 7 7 2883.2800000000 2883.9200000000 0.6400000000 641 6228 1.0000000000 1 1 2883.5800000000 100.0000000000 7 100 66.5714285714 False False 73 63 61 85 63 57 64 4848 2903.7500000000 105 4848 57 35 2902.1800000000 2905.0600000000 2.8800000000 644 4439 1.0000000000 1 1 2903.7500000000 100.0000000000 35 100 89.0857142857 False False 101 72 119 76 65 86 115 83 100 68 155 123 108 87 123 83 102 65 116 63 97 69 58 96 80 60 56 70 84 61 93 75 98 89 122 4849 2959.8100000000 105 4849 38 27 2958.8400000000 2961.2700000000 2.4300000000 654 9437 1.0000000000 1 1 2959.8100000000 100.0000000000 27 100 76.9629629629 False False 64 116 118 59 67 76 95 70 124 79 74 57 67 70 86 70 64 89 85 77 71 68 55 60 53 57 107 4850 2992.1500000000 105 4850 57 29 2990.0500000000 2993.3700000000 3.3200000000 658 7980 1.0000000000 1 1 2992.1500000000 100.0000000000 29 100 113.8620689655 False False 109 122 122 132 105 102 105 125 128 106 112 125 67 125 110 107 81 108 81 127 126 157 115 104 131 100 144 127 99 4851 3072.0100000000 105 4851 47 47 3071.3900000000 3072.6200000000 1.2300000000 670 2114 4.0000000000 1 1 3072.0100000000 100.0000000000 47 100 188.2127659574 False False 231 410 315 151 115 216 179 273 141 147 204 112 181 111 222 144 333 255 134 245 159 202 137 285 136 105 207 189 98 217 164 193 156 231 152 140 182 232 141 161 103 154 153 242 267 203 118 4852 3323.6600000000 105 4852 55 46 3322.9400000000 3324.8000000000 1.8600000000 754 2923 2.0000000000 1 1 3323.6600000000 100.0000000000 46 100 191.4565217391 False False 185 284 293 168 163 177 169 361 102 100 177 162 239 136 295 148 297 277 214 428 115 203 73 90 124 162 204 121 150 169 183 148 210 115 255 208 365 132 178 155 139 99 288 230 236 80 4853 956.3600000000 106 4853 23 23 955.7700000000 956.8100000000 1.0400000000 1 4809 0.8125000000 11 16 956.3600000000 182.6154056642 23 100 461.0869565217 False False 522 587 97 558 554 245 367 558 620 289 474 464 501 554 563 175 542 480 523 418 519 388 607 4854 958.5200000000 106 4854 22 22 957.5700000000 959.7500000000 2.1800000000 3 5811 0.8571428571 9 14 958.3600000000 200.6088129345 22 100 379.0000000000 False False 195 553 95 213 582 680 88 690 511 534 114 667 486 168 599 651 540 242 74 89 388 179 4855 964.9900000000 106 4855 13 12 964.5300000000 965.5400000000 1.0100000000 7 7200 1.0000000000 1 1 964.9900000000 100.0000000000 12 100 65.1666666666 False False 61 66 65 69 63 71 60 66 60 72 61 68 4856 974.4000000000 106 4856 19 19 974.0600000000 974.7500000000 0.6900000000 9 5564 1.0000000000 1 1 974.4000000000 100.0000000000 19 100 72.4736842105 False False 72 67 68 57 63 75 53 71 140 97 78 57 56 55 55 93 61 74 85 4857 986.8500000000 106 4857 51 30 985.6200000000 988.0300000000 2.4100000000 11 10053 1.0000000000 1 1 986.8500000000 100.0000000000 30 100 78.0333333333 False False 85 83 65 72 91 87 87 60 75 179 58 55 97 115 61 96 59 77 71 68 51 66 62 62 76 67 97 80 73 66 4858 1014.7900000000 106 4858 25 19 1013.3600000000 1016.2200000000 2.8600000000 24 8620 1.0000000000 1 1 1014.7900000000 100.0000000000 19 100 96.8947368421 False False 91 70 182 81 82 110 55 73 110 100 84 125 58 61 62 170 70 149 108 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 4859 1031.4900000000 106 4859 58 54 1031.0800000000 1032.3500000000 1.2700000000 29 3799 0.8846153846 23 26 1031.5000000000 151.5594461419 54 100 429.1481481481 False False 441 696 248 599 553 350 225 142 423 165 224 657 120 535 116 476 272 634 682 203 216 496 531 471 289 642 619 669 518 506 359 548 502 590 478 439 309 251 341 603 570 668 443 490 508 133 467 239 189 325 565 632 452 355 4860 1078.3700000000 106 4860 30 24 1077.4900000000 1079.5000000000 2.0100000000 46 11538 1.0000000000 2 2 1079.1000000000 100.0000000000 24 100 68.5000000000 False False 73 71 57 69 75 64 90 55 93 69 69 71 69 84 66 57 100 61 64 59 57 52 60 59 4861 1084.8000000000 106 4861 54 53 1084.2300000000 1086.2600000000 2.0300000000 48 3142 0.9545454545 18 22 1084.8000000000 278.4992049652 53 100 1420.0188679245 False False 1453 971 2601 1150 907 2536 1712 623 1262 837 1864 913 607 2293 1657 2707 979 906 1523 1755 1298 1065 1041 1694 1215 1100 1270 1247 878 1834 1203 1275 1017 1115 2520 2410 2645 1153 1115 1178 1260 1201 842 1008 2126 1357 1619 1714 1224 1270 1423 840 1848 4862 1088.5100000000 106 4862 48 47 1087.6300000000 1089.4400000000 1.8100000000 48 4679 0.9333333333 13 15 1088.5000000000 244.2970338784 47 100 587.6382978723 False False 562 877 874 778 862 880 233 846 630 281 416 142 904 877 75 311 733 778 863 397 785 830 668 730 812 138 730 729 889 791 118 105 78 701 836 602 764 718 976 740 195 259 110 587 464 854 91 4863 1104.0000000000 106 4863 8 7 1103.8600000000 1104.1700000000 0.3100000000 56 4092 1.0000000000 1 1 1104.0000000000 100.0000000000 7 100 93.4285714285 False False 124 105 146 86 57 74 62 4864 1131.2300000000 106 4864 41 41 1130.2400000000 1131.9500000000 1.7100000000 70 1877 2.0000000000 1 2 1131.2000000000 106.5262173386 41 100 252.5853658536 False False 70 335 499 283 244 198 971 216 184 340 196 260 476 88 114 432 100 53 64 152 550 80 147 138 257 570 110 223 63 80 139 105 433 263 212 334 554 61 149 159 454 4865 1141.4400000000 106 4865 88 52 1139.9700000000 1143.2600000000 3.2900000000 71 9836 1.0000000000 1 1 1141.4400000000 100.0000000000 52 100 156.6153846153 False False 168 189 138 258 206 169 142 95 161 231 94 108 160 181 200 238 125 229 159 145 150 134 129 75 109 327 181 98 145 100 285 149 139 101 174 146 193 86 191 243 264 181 91 136 68 140 147 65 169 111 138 83 4866 1167.2700000000 106 4866 39 38 1166.4400000000 1168.8900000000 2.4500000000 80 7939 1.0000000000 6 7 1167.0300000000 127.9426742542 38 100 650.8157894736 False False 793 602 662 663 640 611 495 701 769 679 598 691 704 514 698 510 678 655 742 527 630 606 697 661 742 582 378 631 727 663 769 712 694 705 629 822 668 483 4867 1178.5100000000 106 4867 40 38 1177.8500000000 1179.3700000000 1.5200000000 86 3782 1.5000000000 1 2 1178.5500000000 222.1173716197 38 100 253.9210526315 False False 418 277 197 229 80 174 357 65 210 99 119 72 286 470 537 387 711 492 68 334 241 329 430 97 275 183 332 131 318 151 333 328 108 132 346 190 58 85 4868 1196.6600000000 106 4868 37 29 1195.9000000000 1197.2800000000 1.3800000000 91 3756 0.4000000000 7 10 1196.7400000000 317.5500363514 29 100 167.4827586206 False False 63 53 135 133 284 64 179 612 87 66 92 226 155 58 204 98 112 91 271 400 157 133 285 109 66 118 191 319 96 4869 1236.1000000000 106 4869 59 55 1235.2900000000 1236.8100000000 1.5200000000 108 1613 11.5000000000 2 2 1236.1000000000 100.0000000000 55 100 217.2545454545 False False 245 203 192 246 216 227 169 184 190 263 203 197 164 226 203 232 219 211 250 223 229 249 221 195 241 245 254 269 249 191 195 227 249 223 194 220 234 233 220 195 234 224 234 202 218 241 207 197 166 199 216 203 217 221 174 4870 1253.2600000000 106 4870 56 54 1252.6000000000 1253.9200000000 1.3200000000 114 14019 1.0000000000 2 2 1253.2600000000 100.0000000000 54 100 279.8703703703 False False 277 497 229 411 312 271 297 114 329 73 260 209 101 301 107 364 284 259 207 278 101 300 370 355 356 187 376 327 279 340 329 345 420 283 207 386 288 128 393 319 334 269 323 93 454 173 187 299 311 262 386 317 176 260 4871 1259.5200000000 106 4871 62 55 1258.9700000000 1259.8800000000 0.9100000000 118 1853 0.6666666666 3 3 1259.4600000000 100.0000000000 55 100 141.6909090909 False False 140 192 219 129 136 126 174 140 166 165 151 134 147 146 175 146 138 139 95 105 155 143 128 133 270 102 132 125 162 165 135 95 139 155 156 72 231 82 83 136 147 118 153 122 181 125 94 146 157 168 134 158 109 92 127 4872 1262.4800000000 106 4872 22 22 1262.0300000000 1262.8400000000 0.8100000000 118 2037 0.3333333333 6 9 1262.5600000000 211.9485111819 22 100 237.0909090909 False False 255 383 190 643 158 63 75 373 116 66 174 170 180 283 409 240 141 403 55 174 138 527 4873 1296.3900000000 106 4873 37 36 1296.0200000000 1297.0200000000 1.0000000000 130 2015 1.3333333333 1 3 1296.3900000000 237.9928525200 36 100 497.7500000000 False False 247 281 1935 76 133 410 1108 222 95 273 101 2208 52 2418 297 405 148 798 253 222 122 692 209 185 396 802 69 185 83 373 186 1252 1202 238 128 115 3ddb011e-f3a6-45b6-a2d2-77b2a6e8936e Nicotinic acid Acid (N-heterocycle) M000457 101 C6H5NO2 InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) 59-67-6 ChEBI:15940 C00253 nicotinate 2213962b-6eee-49b2-b678-169c6a1ee3f4 Nicotinic acid (1TMS) A133004 101 C9H13NO2Si 25436-37-7 True False False 1 4874 1302.4200000000 106 4874 53 53 1301.9900000000 1302.8700000000 0.8800000000 132 11781 1.0000000000 4 4 1302.4300000000 100.0000000000 53 100 437.4528301886 False False 518 649 343 504 394 320 469 331 327 400 580 239 477 416 461 547 488 83 666 372 447 433 440 198 579 508 567 266 399 455 374 445 500 452 422 608 563 289 474 405 417 246 567 550 392 368 656 519 783 91 384 411 393 4875 1309.3500000000 106 4875 8 7 1309.0500000000 1309.8900000000 0.8400000000 136 10626 1.0000000000 1 1 1309.3500000000 100.0000000000 7 100 66.4285714285 False False 54 72 74 73 65 64 63 4876 1319.2000000000 106 4876 48 46 1318.8600000000 1319.8200000000 0.9600000000 140 3091 26.0000000000 1 1 1319.2000000000 100.0000000000 46 100 234.7173913043 False False 58 158 274 137 204 292 217 236 204 225 234 297 202 269 283 58 229 246 266 340 252 244 306 225 195 177 352 238 151 244 378 111 258 275 309 220 305 235 262 298 198 97 202 293 323 220 4877 1350.1100000000 106 4877 31 29 1349.5400000000 1350.5700000000 1.0300000000 154 4241 2.5000000000 1 2 1350.1500000000 114.3290583183 29 100 133.1034482758 False False 66 173 152 228 80 65 152 79 364 405 64 81 143 75 62 87 62 127 85 60 141 110 98 124 79 275 285 67 71 4878 1390.1500000000 106 4878 21 17 1389.4700000000 1390.8500000000 1.3800000000 171 6807 1.0000000000 1 2 1390.2000000000 100.0000000000 17 100 76.5294117647 False False 112 80 107 85 51 105 77 75 84 52 76 68 52 84 62 57 74 4879 1405.3400000000 106 4879 10 7 1404.7400000000 1405.7600000000 1.0200000000 180 5337 1.0000000000 1 1 1405.3400000000 100.0000000000 7 100 83.1428571428 False False 89 79 90 60 104 52 108 4880 1411.1400000000 106 4880 46 42 1410.6100000000 1411.5200000000 0.9100000000 182 2893 2.0000000000 1 1 1411.1400000000 100.0000000000 42 100 88.3809523809 False False 72 89 112 65 90 90 94 124 123 80 93 93 129 83 72 71 179 99 161 127 66 64 77 99 80 82 52 69 104 98 75 57 81 56 88 72 69 60 88 80 72 77 4881 1418.1700000000 106 4881 9 9 1417.6400000000 1418.4500000000 0.8100000000 187 8464 1.0000000000 1 1 1418.1700000000 100.0000000000 9 100 64.7777777777 False False 56 61 79 69 59 71 55 66 67 4882 1442.2800000000 106 4882 10 7 1441.5600000000 1442.9000000000 1.3400000000 196 12511 1.0000000000 1 1 1442.2800000000 100.0000000000 7 100 63.5714285714 False False 52 78 58 65 65 68 59 4883 1462.9200000000 106 4883 48 48 1462.5800000000 1463.3100000000 0.7300000000 206 1063 31.0000000000 1 1 1462.9200000000 100.0000000000 48 100 479.5416666666 False False 210 641 534 424 454 499 542 541 329 610 617 348 499 495 487 819 405 565 616 783 550 880 495 410 351 655 476 396 405 378 352 246 431 414 316 492 371 425 454 770 275 490 536 304 568 418 358 384 4884 1475.7800000000 106 4884 52 49 1475.2200000000 1476.4800000000 1.2600000000 211 641 56.0000000000 1 1 1475.7800000000 100.0000000000 49 100 377.4285714285 False False 150 275 183 278 309 315 180 207 364 1197 252 69 225 252 463 1267 326 181 240 172 239 1187 239 550 365 228 162 472 230 315 86 311 71 1096 481 303 140 303 151 1128 228 729 241 290 160 270 370 939 305 4885 1500.0900000000 106 4885 44 37 1499.4100000000 1500.6700000000 1.2600000000 221 13951 1.0000000000 1 1 1500.0900000000 100.0000000000 37 100 75.7567567567 False False 69 85 78 76 51 79 69 63 78 89 71 88 85 73 120 68 69 102 85 76 65 94 80 80 68 76 79 73 62 52 82 70 76 74 62 78 58 4886 1522.5900000000 106 4886 37 23 1521.7300000000 1523.5200000000 1.7900000000 232 7526 1.0000000000 1 1 1522.5900000000 100.0000000000 23 100 73.2173913043 False False 60 68 73 71 71 68 92 65 62 79 66 70 89 69 92 83 55 60 91 59 60 85 96 4887 1527.6200000000 106 4887 9 8 1526.9100000000 1528.0000000000 1.0900000000 234 8980 1.0000000000 1 1 1527.6200000000 100.0000000000 8 100 69.2500000000 False False 61 65 91 65 65 75 65 67 4888 1562.7500000000 106 4888 32 23 1562.0100000000 1563.5100000000 1.5000000000 253 7682 1.0000000000 1 1 1562.7500000000 100.0000000000 23 100 67.0434782608 False False 74 61 55 68 71 67 66 61 67 64 88 97 59 64 63 61 66 66 59 63 67 67 68 4889 1570.4200000000 106 4889 53 45 1569.8500000000 1570.9200000000 1.0700000000 256 95 4.0000000000 1 1 1570.4200000000 100.0000000000 45 100 137.1111111111 False False 135 70 100 127 126 165 78 88 124 114 179 123 118 263 76 306 217 183 171 243 92 108 74 181 116 301 128 84 134 79 114 96 144 138 124 154 123 176 67 135 137 112 135 99 113 4890 1583.6000000000 106 4890 25 22 1582.9600000000 1584.0300000000 1.0700000000 262 2562 1.4444444444 9 9 1583.5000000000 100.0000000000 22 100 167.6818181818 False False 145 267 143 185 153 69 173 243 325 204 163 200 189 131 66 197 55 97 247 132 214 91 4891 1612.3900000000 106 4891 14 13 1612.0200000000 1612.5700000000 0.5500000000 276 345 0.2592592592 24 27 1612.3000000000 111.1714332204 13 100 84.6923076923 False False 57 53 61 98 124 69 88 55 173 60 95 71 97 4892 1631.4300000000 106 4892 44 26 1630.7000000000 1632.3000000000 1.6000000000 284 3064 1.5000000000 2 2 1631.4600000000 100.0000000000 26 100 95.0384615384 False False 53 99 60 64 64 133 124 109 76 84 92 79 66 73 82 100 66 101 88 112 113 192 183 71 85 102 4893 1644.8500000000 106 4893 19 15 1644.1900000000 1645.5500000000 1.3600000000 289 841 0.4000000000 7 10 1644.8500000000 102.9715971877 15 100 73.1333333333 False False 67 91 58 70 84 89 62 64 61 59 56 67 119 80 70 4894 1665.1000000000 106 4894 16 15 1664.7400000000 1665.4100000000 0.6700000000 296 2423 1.0000000000 3 3 1665.1600000000 100.0000000000 15 100 78.2000000000 False False 99 68 57 75 75 66 102 57 94 78 108 61 90 85 58 4895 1707.7300000000 106 4895 54 52 1707.2700000000 1708.0000000000 0.7300000000 319 3484 4.0000000000 1 1 1707.7300000000 100.0000000000 52 100 232.3461538461 False False 236 252 234 267 244 195 251 168 286 133 185 276 106 263 264 255 278 250 220 192 219 202 240 273 277 283 283 231 236 271 289 226 209 190 259 227 205 266 259 251 235 174 256 151 214 213 259 223 208 250 242 206 4896 1720.5000000000 106 4896 22 21 1720.0400000000 1720.8400000000 0.8000000000 324 3112 0.4285714285 7 14 1720.4700000000 125.6028616073 21 100 77.4761904761 False False 70 87 62 67 68 62 92 85 55 56 70 55 128 131 76 88 118 55 65 68 69 4897 1745.3700000000 106 4897 49 45 1744.6300000000 1745.9000000000 1.2700000000 333 12296 1.0000000000 1 1 1745.3700000000 100.0000000000 45 100 139.6000000000 False False 183 104 168 107 135 141 160 163 127 183 183 103 88 102 65 157 154 160 251 73 89 115 277 190 117 148 227 112 136 174 113 194 116 118 91 168 100 127 72 89 163 162 163 118 96 4898 1789.7100000000 106 4898 27 20 1789.0400000000 1790.3800000000 1.3400000000 345 11101 1.0000000000 1 2 1789.6400000000 118.2869211511 20 100 75.2000000000 False False 69 66 62 66 78 81 76 66 70 101 91 76 90 78 69 65 97 65 64 74 4899 1799.6100000000 106 4899 56 55 1799.3400000000 1800.1900000000 0.8500000000 347 5038 6.0000000000 1 1 1799.6100000000 100.0000000000 55 100 716.7818181818 False False 744 738 653 850 628 695 752 493 822 671 513 628 478 790 716 755 801 690 726 745 726 650 827 786 855 671 735 754 791 616 628 808 916 710 633 838 918 630 763 735 877 793 860 534 643 779 570 595 721 731 667 788 703 748 536 4900 1803.0900000000 106 4900 22 18 1802.3500000000 1803.7700000000 1.4200000000 347 13784 1.0000000000 1 1 1803.0900000000 100.0000000000 18 100 150.2777777777 False False 174 126 87 220 202 123 109 80 181 232 224 102 129 82 219 177 150 88 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 4901 1811.5800000000 106 4901 48 48 1811.2900000000 1812.4900000000 1.2000000000 348 162 0.9237288135 101 118 1811.6000000000 192.0587356679 48 100 1510.4583333333 False False 1438 1460 1476 1385 1448 1336 1454 1422 1375 1757 1495 1370 1484 1451 2103 1521 1525 1395 1451 1485 1986 1503 1657 1545 1438 1352 1355 1471 1348 1418 1347 1468 1989 1383 1334 1430 1660 1476 1890 1499 1502 1414 1454 1502 1506 1708 1753 1283 4902 1815.5200000000 106 4902 41 39 1813.8400000000 1816.7600000000 2.9200000000 348 229 8.0000000000 1 1 1815.5200000000 100.0000000000 39 100 1002.8461538461 False False 1135 205 1178 1021 1124 917 1067 1255 1092 1076 1069 493 1313 1116 1329 1164 1360 1233 1097 1051 897 1150 255 1190 190 1096 917 1286 381 271 1215 1060 1180 1096 1148 1046 1155 1096 1187 4903 1839.8300000000 106 4903 63 45 1838.5800000000 1840.7000000000 2.1200000000 358 1961 2.0000000000 1 1 1839.8300000000 100.0000000000 45 100 112.1555555555 False False 79 194 119 104 106 144 110 105 96 180 103 145 119 101 119 85 85 108 78 57 142 134 178 66 79 107 117 101 115 94 71 82 126 174 145 101 63 111 80 140 170 111 125 82 96 4904 1848.3900000000 106 4904 55 48 1847.7400000000 1848.8900000000 1.1500000000 362 2164 16.0000000000 1 1 1848.3900000000 100.0000000000 48 100 260.0000000000 False False 332 875 409 161 140 166 115 220 125 289 133 73 282 278 200 236 1569 353 149 199 413 179 205 245 162 170 222 347 62 365 140 338 408 128 139 226 162 115 334 176 211 198 149 258 149 211 266 198 4905 1857.5700000000 106 4905 52 45 1856.8200000000 1858.1200000000 1.3000000000 365 2307 2.0000000000 1 1 1857.5700000000 100.0000000000 45 100 228.6666666666 False False 313 591 380 126 114 112 109 180 99 293 110 216 228 248 89 1453 226 86 198 397 175 192 156 169 197 272 239 102 244 391 67 155 205 76 114 356 170 190 223 84 157 170 221 234 163 4906 1874.7100000000 106 4906 50 48 1874.0600000000 1875.0300000000 0.9700000000 372 794 25.0000000000 1 1 1874.7100000000 100.0000000000 48 100 364.9375000000 False False 525 1010 481 180 183 232 181 340 117 316 204 159 300 288 309 283 1898 1071 195 216 465 236 261 499 173 237 325 919 158 452 237 453 503 226 230 285 194 218 365 271 217 313 172 501 237 306 321 255 4907 1895.6000000000 106 4907 8 7 1895.3900000000 1895.9800000000 0.5900000000 380 595 4.0000000000 1 1 1895.6000000000 100.0000000000 7 100 113.5714285714 False False 76 96 271 121 104 61 66 4908 1900.0700000000 106 4908 75 55 1899.2500000000 1901.0400000000 1.7900000000 382 6577 1.0000000000 1 1 1900.0700000000 100.0000000000 55 100 111.5272727272 False False 117 111 102 148 123 104 69 67 118 108 99 127 82 117 93 107 140 122 132 134 79 102 81 112 121 119 119 139 115 82 123 145 120 106 116 103 132 118 108 84 114 129 153 120 138 87 90 77 129 115 108 126 106 119 79 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 4909 1916.2600000000 106 4909 26 22 1915.6000000000 1916.9300000000 1.3300000000 387 2723 0.2093023255 29 86 1916.2800000000 635.1992626843 22 100 372.5454545454 False False 879 1724 410 62 233 66 189 76 91 148 645 249 271 194 299 741 851 184 156 573 74 81 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 4910 1939.9200000000 106 4910 49 48 1939.2200000000 1940.5100000000 1.2900000000 397 1378 0.7956204379 119 137 1939.9200000000 202.7345080900 48 100 1024.6250000000 False False 1156 1727 947 794 978 965 1261 1606 519 349 1140 1070 1463 766 300 1847 956 1701 1629 2202 366 1651 497 1023 1252 1581 719 1776 735 988 820 1013 289 704 809 1172 788 1378 282 1742 210 1004 1076 1048 1134 651 241 857 4911 1997.3800000000 106 4911 50 47 1996.8200000000 1997.8800000000 1.0600000000 413 484 2.3750000000 7 8 1997.3900000000 104.4272040448 47 100 205.5531914893 False False 404 436 125 185 158 268 280 74 161 289 186 158 101 190 242 394 238 179 82 219 350 191 277 149 225 183 319 201 209 176 211 183 92 164 188 152 151 176 273 80 168 188 383 191 173 127 112 4912 2070.7800000000 106 4912 60 41 2069.8300000000 2071.4900000000 1.6600000000 438 2864 2.0000000000 1 1 2070.7800000000 100.0000000000 41 100 96.0975609756 False False 80 163 89 96 98 90 119 106 92 117 79 82 83 86 104 77 111 127 116 98 103 109 100 92 109 125 119 72 94 90 59 71 80 71 91 109 90 98 83 85 77 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 4913 2078.5200000000 106 4913 48 48 2077.7700000000 2079.1700000000 1.4000000000 441 3994 0.8066298342 145 181 2078.5000000000 254.1185706117 48 100 959.7916666666 False False 503 1124 488 956 927 967 1329 1000 899 833 833 900 1346 1020 687 1391 553 1167 1356 1379 763 1207 920 1121 1354 1199 955 1570 946 664 1006 478 659 935 1078 1070 1112 946 779 1248 536 1022 867 562 865 942 615 993 4914 2089.9200000000 106 4914 56 43 2089.0800000000 2090.9300000000 1.8500000000 445 924 4.0000000000 1 1 2089.9200000000 100.0000000000 43 100 98.6976744186 False False 126 281 116 102 84 96 101 84 87 119 92 99 119 122 98 171 67 104 53 108 90 103 89 91 93 72 71 89 60 137 84 80 87 95 73 96 119 66 87 102 91 64 76 4915 2136.8700000000 106 4915 48 48 2136.3300000000 2137.3200000000 0.9900000000 457 1719 9.0000000000 1 1 2136.8700000000 100.0000000000 48 100 2093.3333333333 False False 2181 1370 2397 2262 2236 2321 2054 2110 2144 2230 2362 2199 2180 2443 2201 1725 2043 2174 2052 1799 2202 2076 2113 1807 1989 2027 2382 1923 2151 1971 2322 2228 1773 2212 2147 2185 2012 2367 2024 2167 1398 2123 1995 1868 2060 2251 1964 2260 4916 2200.0900000000 106 4916 81 55 2199.1900000000 2201.2500000000 2.0600000000 475 7311 1.0000000000 1 1 2200.0900000000 100.0000000000 55 100 118.2363636363 False False 116 122 149 149 119 102 114 79 151 85 133 112 79 119 111 88 135 109 132 126 98 132 144 102 124 110 144 104 130 121 104 143 125 126 123 115 153 125 131 124 129 152 113 91 101 106 97 122 109 110 130 89 102 130 114 4917 2243.2400000000 106 4917 49 48 2242.5900000000 2243.9400000000 1.3500000000 483 3370 9.0000000000 1 1 2243.2400000000 100.0000000000 48 100 562.1666666666 False False 581 992 583 452 559 589 642 698 408 711 657 350 445 524 654 714 818 544 717 584 585 819 644 485 465 672 617 497 496 442 462 365 601 607 472 603 499 564 529 485 404 452 463 436 502 620 602 374 4918 2261.9900000000 106 4918 14 12 2261.4100000000 2262.9700000000 1.5600000000 490 10168 1.0000000000 1 1 2261.9900000000 100.0000000000 12 100 111.0000000000 False False 121 204 71 182 111 116 117 78 77 140 52 63 4919 2278.2300000000 106 4919 49 49 2277.0200000000 2278.7900000000 1.7700000000 492 1580 79.0000000000 1 1 2278.2300000000 100.0000000000 49 100 1733.6326530612 False False 1489 1550 1931 1773 1605 1614 1833 2064 1725 1883 1905 1896 2017 1819 1405 1844 2089 2010 2178 1965 1696 2056 1858 2057 1653 2040 1839 2074 1726 1298 1810 1462 1457 1666 1892 1716 1980 1651 1329 2177 1021 72 1950 1967 1299 1760 1654 1505 1688 4920 2283.8400000000 106 4920 46 43 2282.5700000000 2284.8300000000 2.2600000000 493 12804 1.0000000000 1 1 2283.8400000000 100.0000000000 43 100 141.8372093023 False False 126 210 119 129 204 137 171 143 89 160 74 153 120 149 164 120 174 163 146 199 158 170 137 134 204 126 129 143 91 171 118 175 83 148 153 99 177 73 163 143 140 101 113 4921 2290.3700000000 106 4921 25 18 2289.2500000000 2291.0800000000 1.8300000000 497 13922 1.0000000000 1 1 2290.3700000000 100.0000000000 18 100 133.5000000000 False False 68 82 228 164 73 325 129 125 133 58 104 61 97 89 71 260 110 226 4922 2306.0700000000 106 4922 61 43 2304.8400000000 2307.4200000000 2.5800000000 501 15074 1.0000000000 1 1 2306.0700000000 100.0000000000 43 100 89.2093023255 False False 125 79 75 93 75 58 142 99 107 59 70 177 127 102 73 98 69 90 90 126 94 83 99 63 112 56 59 184 62 81 69 62 70 62 62 96 93 76 65 84 120 83 67 4923 2326.6800000000 106 4923 63 55 2325.8800000000 2327.4800000000 1.6000000000 505 37 4.0000000000 1 1 2326.6800000000 100.0000000000 55 100 484.1818181818 False False 797 498 189 249 721 280 145 71 1418 1379 747 105 94 390 2019 253 909 143 834 302 358 1263 140 271 358 416 413 360 1254 412 71 647 174 709 79 420 1480 229 274 96 243 91 295 93 267 242 248 852 765 282 105 501 1306 224 149 4924 2351.8800000000 106 4924 36 23 2350.5400000000 2352.6800000000 2.1400000000 514 3678 2.3333333333 2 3 2351.9400000000 105.6644614897 23 100 96.4347826086 False False 125 240 166 77 70 69 179 77 74 97 90 98 78 65 86 82 130 58 52 63 80 91 71 4925 2616.6300000000 106 4925 47 47 2615.8700000000 2617.1600000000 1.2900000000 569 1114 5.0000000000 1 1 2616.6300000000 100.0000000000 47 100 1045.8297872340 False False 1052 862 1041 971 1161 1151 960 992 1133 1149 937 1180 1037 1233 1227 932 924 984 994 967 1142 1010 1140 996 892 963 1089 1016 1228 947 982 975 1269 974 1043 982 894 1015 1357 985 923 1012 1008 1094 1182 1106 1043 4926 2620.0700000000 106 4926 33 25 2618.8600000000 2620.9600000000 2.1000000000 569 9714 1.0000000000 1 1 2620.0700000000 100.0000000000 25 100 624.6000000000 False False 276 290 196 734 771 788 639 732 939 934 139 786 816 477 981 335 1009 525 92 1191 452 399 774 816 524 4927 2621.6600000000 106 4927 18 18 2621.3400000000 2622.4700000000 1.1300000000 569 1131 2.0000000000 1 3 2621.6600000000 126.5917126921 18 100 642.9444444444 False False 61 625 744 719 633 131 800 717 918 894 787 578 613 630 791 651 739 542 4928 2798.6600000000 106 4928 55 55 2798.2100000000 2799.0400000000 0.8300000000 617 445 8.5000000000 1 2 2798.6600000000 510.0875892071 55 100 6369.5272727272 False False 5923 4242 7006 7151 6107 6107 5585 1980 7192 8658 5481 6392 3965 10063 1254 7938 9473 3567 11444 3506 6770 8397 5707 6041 7784 8084 8807 6648 10330 4774 2949 6848 8765 5751 2501 9160 7893 8248 5601 4515 7066 7056 7878 5728 5220 8440 6382 1291 5154 5651 2492 9485 9571 7017 3286 4929 2817.6400000000 106 4929 56 40 2816.5800000000 2818.4400000000 1.8600000000 620 3296 2.0000000000 1 1 2817.6400000000 100.0000000000 40 100 263.1000000000 False False 459 211 122 260 688 608 242 65 200 483 126 512 478 117 149 409 109 216 436 158 137 472 225 264 91 272 200 541 125 178 78 57 131 158 137 331 155 229 630 65 4930 2826.4700000000 106 4930 54 43 2825.5300000000 2827.4900000000 1.9600000000 625 14597 1.0000000000 1 1 2826.4700000000 100.0000000000 43 100 231.1162790697 False False 300 111 130 124 328 131 286 512 80 296 192 166 426 538 94 173 184 273 137 320 322 344 125 291 143 94 168 237 148 342 422 222 184 85 84 296 252 106 305 210 200 397 160 4931 2869.2800000000 106 4931 46 38 2868.2600000000 2870.4000000000 2.1400000000 637 4873 1.0000000000 2 2 2869.2800000000 102.9958155444 38 100 155.3421052631 False False 187 71 106 83 201 269 357 92 118 113 93 267 305 139 155 117 63 192 241 179 174 94 134 160 120 190 314 126 125 69 155 116 88 157 127 89 227 90 4932 959.1300000000 107 4932 17 13 958.3700000000 959.6400000000 1.2700000000 3 6601 1.0000000000 1 1 959.1300000000 100.0000000000 13 100 85.2307692307 False False 83 72 98 117 108 79 94 108 80 74 66 61 68 4933 974.4400000000 107 4933 58 55 974.0000000000 975.6500000000 1.6500000000 9 3923 0.5000000000 6 8 974.4800000000 112.8260260193 55 100 355.3272727272 False False 388 406 220 417 407 212 181 313 440 493 277 400 345 346 379 312 159 444 391 195 490 431 433 444 411 377 378 339 507 375 285 418 458 391 469 282 246 157 477 397 428 392 463 381 392 317 284 254 171 197 354 467 415 329 209 4934 979.8000000000 107 4934 68 51 978.4500000000 980.7800000000 2.3300000000 9 9201 1.0000000000 1 1 979.8000000000 100.0000000000 51 100 291.0000000000 False False 498 322 206 75 373 238 241 396 499 142 61 460 475 88 288 333 66 351 201 92 442 470 121 504 312 217 358 395 79 258 417 243 145 478 261 282 384 134 451 406 430 141 387 143 186 230 105 505 396 364 192 4935 982.3200000000 107 4935 12 12 981.8500000000 983.0600000000 1.2100000000 9 10439 1.0000000000 1 1 982.3200000000 100.0000000000 12 100 152.7500000000 False False 122 98 146 181 109 141 126 172 234 166 76 262 4936 1031.2800000000 107 4936 56 45 1030.4600000000 1031.9500000000 1.4900000000 29 3800 1.0000000000 2 2 1031.3400000000 104.7499461714 45 100 123.2444444444 False False 77 176 66 169 141 83 118 161 66 152 147 72 150 159 80 86 115 145 131 90 161 118 178 131 113 175 148 149 111 91 89 71 143 130 166 124 110 154 111 70 120 109 163 114 113 4937 1048.5500000000 107 4937 43 32 1047.0000000000 1049.8100000000 2.8100000000 35 15262 1.0000000000 1 1 1048.5500000000 100.0000000000 32 100 72.8750000000 False False 71 82 66 86 74 88 96 75 75 56 105 92 84 60 59 61 62 65 63 67 62 95 73 77 71 91 60 65 54 55 62 80 4938 1084.7700000000 107 4938 59 53 1083.9900000000 1086.2500000000 2.2600000000 48 3155 8.0000000000 1 1 1084.7700000000 100.0000000000 53 100 228.3773584905 False False 243 142 349 216 165 396 274 110 205 126 305 186 106 400 263 428 160 147 235 259 208 154 168 269 201 164 188 199 170 297 202 211 181 181 390 395 414 201 172 183 188 193 163 179 339 202 287 238 243 189 200 120 300 4939 1088.2900000000 107 4939 37 33 1087.8100000000 1089.6400000000 1.8300000000 48 7335 1.0000000000 1 1 1088.2900000000 100.0000000000 33 100 133.3333333333 False False 102 151 120 129 151 128 132 166 158 118 120 153 101 137 157 131 139 141 141 155 175 127 133 114 108 127 125 161 125 122 134 77 142 4940 1131.2100000000 107 4940 39 35 1130.2400000000 1131.9300000000 1.6900000000 70 1859 2.5000000000 1 2 1131.3000000000 330.5008745906 35 100 161.2000000000 False False 231 281 159 96 110 546 125 90 193 104 162 310 69 75 232 70 59 266 61 80 78 190 316 69 129 74 83 256 111 148 179 280 89 88 233 4941 1167.3800000000 107 4941 61 46 1165.6200000000 1169.1900000000 3.5700000000 80 9950 1.0000000000 1 1 1167.3800000000 100.0000000000 46 100 101.1086956521 False False 53 90 60 127 118 60 96 96 89 68 87 69 160 163 72 82 90 100 70 81 93 156 91 90 84 181 104 135 178 84 129 90 160 122 120 73 85 96 91 91 72 83 110 137 108 57 4942 1178.6000000000 107 4942 57 37 1177.7900000000 1179.4300000000 1.6400000000 86 5828 1.0000000000 1 2 1178.6500000000 114.8981048995 37 100 101.1891891891 False False 121 83 63 112 89 85 85 59 73 153 103 102 147 97 186 132 133 73 62 116 114 108 93 112 159 71 70 58 97 109 172 83 79 125 65 91 64 4943 1196.5500000000 107 4943 41 29 1195.7400000000 1197.4600000000 1.7200000000 91 3769 3.0000000000 1 1 1196.5500000000 100.0000000000 29 100 141.6896551724 False False 69 106 61 94 230 95 160 495 97 56 82 199 71 134 59 185 80 102 90 189 312 125 89 248 116 95 155 228 87 4944 1236.1200000000 107 4944 59 54 1235.2900000000 1236.8000000000 1.5100000000 108 13529 1.0000000000 1 1 1236.1200000000 100.0000000000 54 100 159.2407407407 False False 191 161 136 151 148 174 139 109 159 193 153 140 94 157 154 187 156 181 163 169 164 164 180 124 166 193 197 176 189 158 144 170 203 168 141 148 163 185 161 122 178 158 172 154 165 168 170 139 119 172 191 99 163 120 4945 1253.1000000000 107 4945 53 47 1252.1700000000 1253.9600000000 1.7900000000 114 4353 2.5000000000 1 2 1253.0200000000 103.0253339861 47 100 172.6170212765 False False 116 291 112 222 201 145 152 236 142 69 201 215 149 164 92 190 187 205 190 242 73 234 182 170 212 196 190 220 172 124 190 157 75 237 200 232 185 182 247 72 137 141 133 246 173 100 112 4946 1259.5000000000 107 4946 14 12 1258.8100000000 1259.6700000000 0.8600000000 118 4892 1.0000000000 1 1 1259.5000000000 100.0000000000 12 100 78.4166666666 False False 80 83 70 76 86 99 80 66 84 69 78 70 4947 1262.3700000000 107 4947 51 50 1262.0000000000 1262.8500000000 0.8500000000 118 2051 13.0000000000 1 1 1262.3700000000 100.0000000000 50 100 659.0200000000 False False 149 274 154 1165 441 515 353 284 95 584 1590 377 415 525 934 2346 766 151 422 361 132 1490 397 1023 283 415 388 995 350 786 102 904 1417 1651 1040 371 716 427 1577 370 226 974 79 522 447 200 446 800 2180 342 4948 1296.2900000000 107 4948 43 41 1295.6200000000 1296.9700000000 1.3500000000 130 1988 0.1034482758 20 58 1296.3200000000 4295.1934164009 41 100 1251.3902439024 False False 673 663 5683 282 353 1148 3165 590 324 637 254 6606 89 7336 936 1082 583 2361 598 108 444 328 2231 116 589 472 1077 1958 207 88 142 466 229 793 468 3609 3238 517 302 120 442 4949 1302.5100000000 107 4949 16 14 1301.7400000000 1302.9500000000 1.2100000000 132 9217 1.0000000000 1 1 1302.5100000000 100.0000000000 14 100 71.7142857142 False False 78 59 91 64 61 69 57 63 63 66 62 70 142 59 4950 1319.1800000000 107 4950 45 44 1318.8500000000 1319.8200000000 0.9700000000 140 3094 41.0000000000 1 1 1319.1800000000 100.0000000000 44 100 186.4090909090 False False 82 218 131 149 238 161 176 169 155 197 228 126 198 219 186 203 197 257 205 196 258 174 163 165 263 182 92 193 283 93 213 215 230 150 230 175 212 243 168 85 150 218 212 144 4951 1350.0000000000 107 4951 17 16 1349.5400000000 1350.4300000000 0.8900000000 154 4223 1.7500000000 2 4 1350.0600000000 112.0599455480 16 100 126.3125000000 False False 112 117 167 90 278 283 63 109 66 77 83 55 62 86 215 158 4952 1390.5000000000 107 4952 8 8 1390.3700000000 1390.7100000000 0.3400000000 171 12932 1.0000000000 1 1 1390.5000000000 100.0000000000 8 100 67.3750000000 False False 65 67 77 60 74 68 56 72 4953 1405.6600000000 107 4953 32 22 1404.9300000000 1406.1000000000 1.1700000000 180 4946 2.0000000000 1 1 1405.6600000000 100.0000000000 22 100 77.5000000000 False False 81 58 105 55 97 62 97 83 62 61 69 86 83 82 103 63 56 89 58 80 59 116 4954 1411.0100000000 107 4954 17 14 1410.8000000000 1411.5900000000 0.7900000000 182 2894 0.4285714285 5 7 1411.0400000000 103.6018002474 14 100 75.2142857142 False False 94 69 72 76 59 85 115 107 78 57 60 55 63 63 4955 1442.2200000000 107 4955 30 22 1441.6800000000 1442.9200000000 1.2400000000 196 8629 1.0000000000 2 2 1442.2100000000 100.0000000000 22 100 80.9090909090 False False 80 100 53 60 90 71 94 111 97 68 68 86 119 97 86 95 76 56 103 60 52 58 4956 1462.9800000000 107 4956 48 48 1462.7000000000 1463.4100000000 0.7100000000 206 1056 26.0000000000 1 1 1462.9800000000 100.0000000000 48 100 409.4375000000 False False 233 555 467 310 387 443 476 445 308 514 506 397 390 414 387 648 340 445 508 695 468 706 441 352 368 525 422 368 290 313 385 197 374 298 325 379 386 368 407 574 235 449 459 253 525 306 288 324 4957 1475.7300000000 107 4957 52 49 1475.1900000000 1476.5500000000 1.3600000000 211 670 17.0000000000 1 1 1475.7300000000 100.0000000000 49 100 325.8979591836 False False 98 235 171 263 310 296 182 171 304 1008 196 84 184 211 405 1032 270 153 199 156 200 1101 217 355 302 201 138 369 207 266 66 261 68 950 360 265 174 295 147 967 184 638 228 255 117 251 343 860 256 4958 1500.0600000000 107 4958 46 34 1499.4100000000 1500.6100000000 1.2000000000 221 12434 1.0000000000 1 1 1500.0600000000 100.0000000000 34 100 68.7647058823 False False 64 71 59 77 61 73 74 59 70 84 93 53 53 111 58 67 73 66 69 65 70 68 55 58 61 65 59 78 71 79 71 64 77 62 4959 1522.6800000000 107 4959 40 28 1521.3800000000 1523.2700000000 1.8900000000 232 13585 1.0000000000 1 1 1522.6800000000 100.0000000000 28 100 74.7857142857 False False 65 69 77 92 62 60 79 121 55 63 55 85 93 59 85 55 70 107 76 61 72 56 108 56 62 71 113 67 4960 1570.4000000000 107 4960 50 42 1569.4400000000 1570.9400000000 1.5000000000 256 74 1.3333333333 3 3 1570.4200000000 100.0000000000 42 100 115.6666666666 False False 106 62 111 68 113 68 133 73 91 74 122 150 125 129 208 68 274 171 128 130 186 87 80 121 132 90 241 126 64 104 106 91 128 96 127 141 111 99 94 85 79 66 4961 1583.5000000000 107 4961 29 28 1583.0400000000 1583.9600000000 0.9200000000 262 2568 2.3333333333 1 3 1583.5000000000 504.6826865206 28 100 359.5357142857 False False 343 679 263 495 434 84 70 215 431 502 855 552 461 72 523 602 74 311 106 540 103 157 341 185 577 286 559 247 4962 1612.5600000000 107 4962 12 11 1611.9400000000 1613.0100000000 1.0700000000 276 345 0.2592592592 26 27 1612.3000000000 100.0000000000 11 100 78.4545454545 False False 63 56 71 82 106 69 84 140 72 64 56 4963 1631.4600000000 107 4963 44 42 1631.0600000000 1631.9200000000 0.8600000000 284 3073 2.0000000000 1 1 1631.4600000000 100.0000000000 42 100 198.5238095238 False False 114 267 154 198 130 352 239 338 270 92 227 120 140 234 258 265 83 54 205 185 146 194 260 181 86 78 277 141 62 153 122 224 96 83 264 275 417 485 232 242 169 226 4964 1644.9100000000 107 4964 49 40 1644.2700000000 1645.3700000000 1.1000000000 289 819 0.2941176470 13 17 1644.8800000000 139.4788924326 40 100 138.1750000000 False False 156 201 119 57 160 120 203 122 66 143 120 105 71 196 159 164 176 238 103 156 96 178 71 158 75 174 149 146 68 155 102 185 58 177 206 152 176 216 83 67 4965 1665.2300000000 107 4965 9 8 1664.9200000000 1665.6900000000 0.7700000000 296 2444 2.0000000000 1 1 1665.2300000000 100.0000000000 8 100 68.1250000000 False False 93 57 70 68 58 64 73 62 4966 1707.7800000000 107 4966 57 50 1707.1400000000 1708.3400000000 1.2000000000 319 11838 1.0000000000 1 1 1707.7800000000 100.0000000000 50 100 109.6200000000 False False 113 125 99 105 122 107 109 70 134 88 104 116 92 123 96 127 113 140 85 125 91 105 106 105 120 104 89 102 130 91 89 99 116 136 116 128 113 132 70 104 99 129 104 130 126 77 86 130 126 135 4967 1745.5200000000 107 4967 52 42 1744.7800000000 1746.4100000000 1.6300000000 333 2244 1.5000000000 1 2 1745.6100000000 172.5911766042 42 100 91.0000000000 False False 56 70 101 63 77 111 115 86 64 96 119 105 84 58 93 127 116 171 65 59 88 98 106 79 94 145 78 74 131 59 125 70 82 116 79 79 59 75 105 87 75 82 4968 1789.5800000000 107 4968 54 44 1788.8500000000 1790.0800000000 1.2300000000 345 14003 1.0000000000 2 2 1789.6000000000 100.0000000000 44 100 124.1363636363 False False 83 108 96 142 75 117 66 111 164 110 143 143 154 181 131 94 117 107 173 57 142 102 147 131 125 102 156 150 61 182 105 122 86 148 109 154 143 155 118 125 125 117 163 122 4969 1801.1800000000 107 4969 88 53 1799.4500000000 1803.0900000000 3.6400000000 347 1095 1.0000000000 1 1 1801.1800000000 100.0000000000 53 100 214.0188679245 False False 109 202 323 283 172 90 73 114 418 375 143 116 149 191 124 327 671 61 150 344 98 85 70 611 224 428 543 123 75 202 78 254 67 179 121 379 144 129 70 222 142 560 103 165 301 140 164 123 85 108 300 406 209 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 4970 1811.6000000000 107 4970 48 48 1811.3400000000 1812.4400000000 1.1000000000 348 162 0.9237288135 102 118 1811.6000000000 190.3618910634 48 100 1497.7291666666 False False 1439 1443 1477 1339 1420 1326 1394 1503 1547 1883 1464 1318 1478 1345 2066 1566 1405 1439 1432 1475 1959 1502 1761 1474 1351 1400 1281 1473 1526 1374 1408 1467 1952 1658 1325 1418 1195 1504 1980 1442 1641 1350 1401 1410 1444 1409 1591 1436 4971 1814.2600000000 107 4971 11 10 1813.7100000000 1814.5800000000 0.8700000000 348 10135 1.0000000000 1 1 1814.2600000000 100.0000000000 10 100 740.9000000000 False False 953 438 1329 254 761 1178 287 1055 505 649 4972 1815.5600000000 107 4972 27 27 1814.9100000000 1816.2600000000 1.3500000000 348 169 2.9090909090 11 11 1815.5200000000 100.0000000000 27 100 1211.1111111111 False False 1241 1349 1068 1123 983 1222 1384 1211 1009 1196 1474 1344 1489 1147 1116 1183 1415 1165 1013 1207 1168 1254 1156 1186 1240 1140 1217 4973 1839.7800000000 107 4973 69 45 1838.7100000000 1840.7000000000 1.9900000000 358 1895 0.1739130434 16 23 1839.8500000000 165.3816157265 45 100 99.6888888888 False False 72 169 83 79 85 125 96 105 61 81 142 98 135 75 86 96 89 84 100 72 63 118 137 180 101 70 117 127 89 107 94 61 83 88 127 127 55 102 66 116 161 87 141 65 71 4974 1848.7200000000 107 4974 53 39 1847.5800000000 1849.5300000000 1.9500000000 362 2150 0.1851851851 20 54 1848.5500000000 244.6502000706 39 100 112.2820512820 False False 125 289 142 81 60 77 98 126 126 97 81 100 502 133 63 172 65 82 97 78 79 91 118 137 62 119 162 69 87 121 90 55 80 63 66 107 94 90 95 4975 1854.6400000000 107 4975 36 28 1853.6600000000 1855.3100000000 1.6500000000 365 14851 1.0000000000 1 1 1854.6400000000 100.0000000000 28 100 78.7142857142 False False 101 66 110 78 93 72 84 80 74 56 87 87 86 112 66 64 70 97 75 71 70 79 72 83 59 61 70 81 4976 1874.6900000000 107 4976 50 45 1874.0500000000 1875.2300000000 1.1800000000 372 734 0.1206896551 18 58 1874.7800000000 366.7148813219 45 100 159.1777777777 False False 256 492 229 97 72 121 94 131 60 117 78 66 118 101 110 149 787 427 95 81 189 100 108 221 79 133 339 199 85 170 200 83 101 124 87 83 148 114 111 140 221 94 127 141 85 4977 1900.2200000000 107 4977 82 55 1899.4600000000 1901.0300000000 1.5700000000 382 6926 1.0000000000 1 1 1900.2200000000 100.0000000000 55 100 136.4727272727 False False 139 192 121 155 136 133 141 111 136 130 140 153 88 126 91 131 146 108 134 176 104 129 123 166 124 168 142 177 147 122 144 180 139 164 156 142 132 136 135 115 146 184 154 131 145 86 120 122 117 132 114 146 154 125 98 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 4978 1916.3300000000 107 4978 19 17 1915.8200000000 1917.0600000000 1.2400000000 387 2723 0.2093023255 48 86 1916.2800000000 296.8057956982 17 100 227.5882352941 False False 458 896 172 112 63 90 70 327 156 127 108 116 337 395 81 76 285 4979 1929.9000000000 107 4979 68 43 1928.8200000000 1931.1300000000 2.3100000000 391 9532 1.0000000000 1 1 1929.9000000000 100.0000000000 43 100 101.3953488372 False False 78 101 69 68 93 68 91 87 123 96 91 108 93 121 63 73 72 149 129 107 113 123 102 98 100 127 122 89 110 117 74 130 98 141 102 97 85 85 112 107 150 89 109 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 4980 1939.9200000000 107 4980 48 48 1939.0800000000 1940.4600000000 1.3800000000 397 1378 0.7956204379 126 137 1939.9200000000 180.1111395296 48 100 910.3541666666 False False 974 1595 950 671 922 907 1214 1263 443 287 1036 855 1233 725 280 1610 916 1483 1391 1823 312 1549 459 1012 1127 1387 648 1554 668 948 691 920 244 629 729 1238 699 1307 234 1364 198 874 942 913 1022 572 202 677 4981 1943.8900000000 107 4981 8 7 1943.6000000000 1944.2800000000 0.6800000000 398 12002 1.0000000000 2 2 1943.9400000000 100.0000000000 7 100 93.8571428571 False False 90 57 131 67 126 114 72 86853840-8490-4c46-9a98-0493810bcbc2 Gulonic acid Acid (Hexonic) M000598 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m1/s1 C00817 gulonate ffcc7b49-5d41-4f7b-aba3-0844d450ca1a Gulonic acid (6TMS) A196001 101 C24H60O7Si6 True False False 1 4982 1945.9900000000 107 4982 11 9 1945.5500000000 1946.2900000000 0.7400000000 399 396 0.3061224489 31 49 1946.0100000000 256.9995632798 9 100 265.8888888888 False False 451 235 79 364 140 332 383 56 353 4983 1977.1400000000 107 4983 57 44 1976.2200000000 1977.7100000000 1.4900000000 407 159 4.0000000000 1 1 1977.1400000000 100.0000000000 44 100 106.0227272727 False False 96 148 105 104 102 96 103 85 98 138 126 94 162 108 126 140 82 83 85 138 140 121 125 78 79 126 112 96 91 71 104 104 94 116 111 65 87 120 107 110 102 98 113 76 4984 1997.3900000000 107 4984 57 48 1996.8200000000 1998.1500000000 1.3300000000 413 463 0.2592592592 1 27 1997.4600000000 416.7156828734 48 100 185.7916666666 False False 315 561 343 131 146 162 166 236 106 121 198 167 149 118 167 220 307 159 157 65 169 323 191 254 120 173 168 288 166 221 168 181 187 119 155 167 133 128 173 213 80 130 195 299 161 150 100 112 4985 2044.0600000000 107 4985 68 48 2042.8700000000 2045.1200000000 2.2500000000 429 3728 1.0000000000 2 2 2044.1300000000 100.0000000000 48 100 91.5416666666 False False 60 54 77 91 78 110 90 73 131 117 63 81 70 92 102 127 61 117 62 88 71 89 102 333 95 75 88 75 77 56 91 84 105 85 96 62 115 86 100 105 93 64 90 79 101 61 111 61 4986 2070.7700000000 107 4986 36 28 2069.6100000000 2071.4400000000 1.8300000000 438 2817 0.2500000000 5 12 2070.7200000000 140.0498173809 28 100 73.3928571428 False False 56 132 74 66 88 69 62 58 73 67 87 65 75 93 61 94 76 76 69 71 74 57 81 61 85 63 55 67 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 4987 2078.4800000000 107 4987 48 48 2077.8000000000 2078.9800000000 1.1800000000 441 3994 0.8066298342 151 181 2078.5000000000 233.6202627033 48 100 879.4375000000 False False 493 990 526 875 901 931 1259 1049 823 802 804 912 1181 910 630 1236 507 1150 1073 1219 685 1136 816 1036 1092 1085 854 1317 899 613 843 450 618 788 935 991 1000 944 657 1243 446 940 835 503 824 839 566 987 4988 2136.7800000000 107 4988 49 48 2136.3300000000 2137.4300000000 1.1000000000 457 12702 1.0000000000 1 1 2136.7800000000 100.0000000000 48 100 1233.6041666666 False False 1278 814 1104 1323 1383 1148 1347 1328 1196 1376 1508 1313 1363 1171 1290 1325 1217 1324 1294 953 1098 1132 1460 1167 1194 1235 1037 1172 1201 1171 1346 1283 1088 1175 1401 1376 1292 1386 1151 1191 737 1437 1358 1123 1220 1357 1216 1154 4989 2138.1800000000 107 4989 8 8 2137.8900000000 2138.4900000000 0.6000000000 458 13860 1.0000000000 1 1 2138.1800000000 100.0000000000 8 100 1017.0000000000 False False 1296 1196 1192 531 894 952 1057 1018 4990 2200.0400000000 107 4990 64 54 2199.0200000000 2200.7100000000 1.6900000000 475 14832 1.0000000000 1 1 2200.0400000000 100.0000000000 54 100 117.0555555555 False False 81 135 143 148 131 112 143 87 132 83 132 115 116 120 75 112 102 109 114 116 112 137 102 132 118 124 131 140 127 86 138 127 152 133 102 136 127 130 104 88 130 102 110 108 102 91 131 107 114 145 98 153 98 80 4991 2206.7900000000 107 4991 11 11 2206.2500000000 2207.2400000000 0.9900000000 476 5595 1.0000000000 1 1 2206.7900000000 100.0000000000 11 100 68.0909090909 False False 66 69 62 70 73 71 67 60 59 82 70 4992 2243.1400000000 107 4992 45 45 2242.7100000000 2243.3900000000 0.6800000000 483 6895 1.0000000000 1 1 2243.1400000000 100.0000000000 45 100 952.8000000000 False False 1017 929 866 1142 941 895 1034 811 1013 926 676 847 972 924 1210 1147 1231 1063 1116 1198 1026 917 715 1137 1008 777 912 929 921 745 1116 1026 914 783 853 999 844 1202 682 790 1007 888 892 1109 726 4993 2278.1400000000 107 4993 49 49 2277.4100000000 2278.7000000000 1.2900000000 492 1539 34.0000000000 1 1 2278.1400000000 100.0000000000 49 100 1041.0612244898 False False 921 853 1186 1031 992 1186 1037 1081 1011 972 1180 986 1008 1050 977 1159 1103 1215 1243 1208 1029 1173 992 1076 1157 1128 1175 1318 1053 740 1058 987 1034 1114 1227 1164 1224 1040 894 983 763 62 996 1097 783 1120 1200 937 1089 4994 2283.7900000000 107 4994 29 29 2283.1200000000 2284.4500000000 1.3300000000 493 9073 1.0000000000 1 1 2283.7900000000 100.0000000000 29 100 87.4482758620 False False 66 94 84 102 89 69 111 103 75 82 86 123 101 77 65 98 123 59 83 127 72 65 118 97 59 74 72 108 54 4995 2326.4600000000 107 4995 52 41 2325.5700000000 2327.4300000000 1.8600000000 505 15 3.0000000000 1 2 2326.4400000000 464.2284100972 41 100 192.0487804878 False False 229 192 88 216 69 555 359 233 133 596 73 308 279 93 107 423 53 89 108 160 158 108 456 107 248 248 104 465 99 88 75 81 60 78 72 178 235 85 137 372 57 4996 2352.0400000000 107 4996 37 30 2351.5400000000 2353.1100000000 1.5700000000 514 3645 0.3333333333 22 24 2352.0400000000 188.9855354151 30 100 99.8666666666 False False 161 309 215 99 67 68 78 111 71 66 190 65 76 68 77 70 98 105 71 96 96 108 56 74 66 58 80 67 117 113 4997 2616.6100000000 107 4997 47 47 2615.9800000000 2617.0900000000 1.1100000000 569 1192 10.0000000000 1 1 2616.6100000000 100.0000000000 47 100 831.7659574468 False False 849 801 858 764 718 871 754 816 789 969 712 826 830 772 1104 782 809 818 783 860 982 834 853 786 733 775 829 799 892 785 883 834 1018 1047 684 811 693 792 1073 799 798 745 821 979 728 890 745 4998 2620.1500000000 107 4998 28 26 2618.9300000000 2620.8100000000 1.8800000000 569 5935 1.0000000000 1 1 2620.1500000000 100.0000000000 26 100 526.1153846153 False False 151 600 287 440 389 719 615 490 248 943 72 739 503 351 605 454 879 924 190 643 959 216 537 636 658 431 4999 2621.6000000000 107 4999 16 16 2621.3400000000 2622.1700000000 0.8300000000 569 1125 20.0000000000 1 1 2621.6000000000 100.0000000000 16 100 682.4375000000 False False 97 516 666 677 777 710 787 720 732 664 812 712 739 862 723 725 5000 2786.4300000000 107 5000 32 27 2785.8000000000 2787.8500000000 2.0500000000 615 5676 0.6666666666 1 3 2786.4300000000 109.3440135019 27 100 72.3333333333 False False 63 91 59 77 64 73 58 67 81 52 54 65 70 68 70 83 120 67 70 60 98 79 76 102 72 62 52 92539660-12ad-4c0d-9dea-43d836c92998 NA A279007 101 True False False 1 5001 2798.6600000000 107 5001 54 54 2798.1200000000 2799.2000000000 1.0800000000 617 425 0.7857142857 14 28 2798.7500000000 426.8044804617 54 100 3196.9074074074 False False 3050 1914 3402 3194 2659 2902 2584 725 3921 4297 2724 3180 1720 5382 3967 4920 1716 6230 1643 2911 4123 3042 3263 3748 4172 4344 3243 5387 2230 1458 3503 4246 2680 1059 4602 3693 4161 2465 2150 3478 3857 4313 2765 2471 3842 3015 620 2861 2630 1132 5060 5088 3495 1396 5002 2817.8000000000 107 5002 56 45 2816.8000000000 2819.2600000000 2.4600000000 620 7240 1.0000000000 2 2 2817.5900000000 104.6278770247 45 100 166.3777777777 False False 240 159 116 109 131 65 82 406 318 191 145 215 124 336 281 99 112 271 94 119 176 234 125 114 309 141 185 70 176 56 156 333 116 175 75 58 85 80 115 102 225 95 209 395 69 5003 2826.4600000000 107 5003 42 30 2825.5000000000 2827.9600000000 2.4600000000 625 12064 1.0000000000 1 1 2826.4600000000 100.0000000000 30 100 111.1333333333 False False 115 105 89 192 115 115 76 144 190 65 111 77 123 115 142 296 110 64 63 69 131 163 81 65 88 57 115 57 124 77 5004 2855.8100000000 107 5004 51 40 2854.5000000000 2857.0700000000 2.5700000000 634 13393 1.0000000000 1 2 2855.9500000000 193.3489846643 40 100 113.2750000000 False False 122 75 141 54 116 72 94 146 106 113 108 99 90 103 196 91 148 109 100 142 151 97 84 141 154 122 114 85 182 82 112 115 111 111 76 99 110 129 149 82 5005 2876.6700000000 107 5005 49 48 2875.8700000000 2877.3500000000 1.4800000000 639 14449 1.0000000000 1 1 2876.6700000000 100.0000000000 48 100 804.1875000000 False False 283 514 491 793 690 892 724 925 689 777 842 779 946 762 1064 1032 642 1398 827 1470 883 941 873 952 702 737 931 1175 770 548 797 249 772 1152 714 807 824 980 754 929 360 721 849 235 929 978 928 571 5006 2903.0900000000 107 5006 15 14 2902.4200000000 2903.8100000000 1.3900000000 644 4770 1.0000000000 1 2 2903.2200000000 109.1506573295 14 100 71.5714285714 False False 72 72 63 67 51 59 55 68 137 72 62 80 66 78 5007 2904.4600000000 107 5007 11 11 2904.1200000000 2904.8400000000 0.7200000000 644 6356 1.0000000000 1 1 2904.4600000000 100.0000000000 11 100 71.6363636363 False False 70 75 81 63 70 96 83 57 67 63 63 5008 974.2900000000 108 5008 55 55 973.9800000000 975.7700000000 1.7900000000 9 3924 1.0000000000 3 7 974.2800000000 552.8705526873 55 100 1443.2181818181 False False 1773 1897 762 1721 1904 770 606 1086 1921 1921 1184 1820 1096 1391 1544 1319 482 1893 1581 478 1784 1823 1760 1963 1874 1424 1685 1536 1951 1748 861 1665 1771 1955 1933 998 777 581 1962 1886 1635 1628 1955 1691 1834 1434 998 885 447 533 1607 1755 1688 1493 708 5009 980.1200000000 108 5009 28 20 979.2700000000 981.1900000000 1.9200000000 9 9092 1.0000000000 1 1 980.1200000000 100.0000000000 20 100 79.0000000000 False False 77 53 68 88 78 61 80 81 108 92 83 89 74 71 68 95 58 84 95 77 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 5010 1031.5100000000 108 5010 56 54 1030.9600000000 1032.2400000000 1.2800000000 29 3799 0.8846153846 25 26 1031.5000000000 107.9200257115 54 100 307.9629629629 False False 334 509 172 432 396 252 179 84 335 136 188 460 77 435 77 380 179 417 504 113 123 370 390 361 208 464 419 450 360 358 229 432 388 414 372 306 234 242 229 401 350 460 335 342 390 85 355 152 143 243 351 445 323 247 5011 1084.9300000000 108 5011 52 41 1084.1100000000 1086.0700000000 1.9600000000 48 3148 1.0000000000 2 2 1084.9000000000 100.0000000000 41 100 89.5609756097 False False 73 143 75 74 157 65 72 60 107 80 129 76 149 82 106 64 72 91 94 63 64 83 73 92 64 69 120 133 158 71 60 59 72 64 123 74 92 98 93 71 107 5012 1088.3900000000 108 5012 47 39 1087.5800000000 1089.5400000000 1.9600000000 48 15284 1.0000000000 1 1 1088.3900000000 100.0000000000 39 100 102.0769230769 False False 58 82 118 96 117 92 66 112 102 75 132 108 78 101 94 127 85 100 126 123 104 109 108 137 116 85 98 115 101 127 107 104 92 75 85 112 103 92 119 5013 1131.1400000000 108 5013 16 10 1130.2300000000 1131.8700000000 1.6400000000 70 5864 1.0000000000 1 1 1131.1400000000 100.0000000000 10 100 72.6000000000 False False 66 55 118 58 82 68 64 53 85 77 5014 1178.6900000000 108 5014 23 17 1178.1600000000 1179.6200000000 1.4600000000 86 3773 0.7500000000 4 4 1178.5400000000 100.0000000000 17 100 101.0588235294 False False 125 61 88 62 131 130 107 200 117 84 89 115 91 64 82 86 86 5015 1195.5300000000 108 5015 36 22 1194.7700000000 1197.0500000000 2.2800000000 91 8543 1.0000000000 1 1 1195.5300000000 100.0000000000 22 100 73.5454545454 False False 83 81 64 77 63 53 60 76 123 81 81 69 97 72 60 90 67 65 59 54 69 74 5016 1236.0500000000 108 5016 56 38 1234.9400000000 1237.2800000000 2.3400000000 108 9681 1.0000000000 1 1 1236.0500000000 100.0000000000 38 100 73.8421052631 False False 82 64 55 61 91 68 59 92 69 60 57 85 91 71 76 67 80 57 96 87 59 90 91 53 69 73 65 86 65 69 76 104 77 79 64 90 68 60 5017 1253.0800000000 108 5017 44 35 1252.5100000000 1253.8000000000 1.2900000000 114 11035 1.0000000000 1 1 1253.0800000000 100.0000000000 35 100 82.7142857142 False False 59 117 94 68 68 82 91 70 78 78 82 71 97 71 89 104 60 77 88 82 63 76 84 93 57 106 90 81 92 89 120 61 115 79 63 5018 1262.3700000000 108 5018 20 18 1262.1000000000 1263.1300000000 1.0300000000 118 2046 2.0000000000 3 3 1262.3400000000 100.0000000000 18 100 130.2222222222 False False 126 63 171 105 282 67 65 174 116 94 137 196 104 92 182 77 93 200 5019 1296.3600000000 108 5019 36 33 1295.7700000000 1296.8100000000 1.0400000000 130 1995 2.0000000000 1 1 1296.3600000000 100.0000000000 33 100 400.5151515151 False False 159 1301 79 96 330 781 161 97 210 63 1567 1826 250 340 171 692 227 174 72 658 217 168 274 541 51 138 275 142 886 933 154 77 107 5020 1313.2700000000 108 5020 11 8 1312.7600000000 1313.8200000000 1.0600000000 137 6265 0.6666666666 3 3 1313.2700000000 100.0000000000 8 100 88.0000000000 False False 59 61 67 92 129 79 145 72 5021 1322.0800000000 108 5021 57 47 1321.3400000000 1322.7200000000 1.3800000000 142 2072 1.0000000000 1 2 1322.0800000000 117.0979978902 47 100 137.5744680851 False False 121 216 82 164 164 163 111 103 59 196 162 154 161 143 191 169 142 142 115 172 171 162 135 128 132 157 153 136 130 113 99 121 75 118 115 151 91 124 156 137 163 195 59 109 159 101 146 5022 1347.2000000000 108 5022 53 48 1346.6600000000 1347.8200000000 1.1600000000 153 6334 0.6666666666 2 3 1347.2500000000 106.7924268420 48 100 159.4583333333 False False 144 229 83 213 192 113 153 115 74 196 188 180 183 189 194 167 168 148 148 63 179 200 189 133 181 161 174 193 176 175 137 129 145 98 226 142 212 141 163 139 141 147 174 64 154 209 146 186 5023 1350.6200000000 108 5023 22 21 1350.1100000000 1351.0500000000 0.9400000000 154 6559 1.0000000000 1 2 1350.5800000000 123.4454256130 21 100 75.1904761904 False False 62 77 76 104 73 68 54 135 133 66 69 63 65 67 61 54 81 83 68 60 60 5024 1370.6800000000 108 5024 50 48 1370.2300000000 1371.3400000000 1.1100000000 162 5179 0.6000000000 7 10 1370.7600000000 117.5197705397 48 100 200.6458333333 False False 138 272 173 202 244 210 164 170 117 222 245 215 236 222 285 149 157 233 155 109 243 217 230 254 195 172 226 224 185 179 215 165 235 119 224 222 292 148 160 169 143 235 238 80 233 290 206 214 5025 1382.8000000000 108 5025 47 33 1381.6600000000 1383.4400000000 1.7800000000 167 10567 1.0000000000 1 1 1382.8000000000 100.0000000000 33 100 74.3030303030 False False 91 119 73 79 64 88 63 74 79 99 69 75 75 63 77 86 68 65 86 64 61 61 57 61 86 73 56 69 79 82 74 66 70 5026 1390.0800000000 108 5026 61 47 1389.6100000000 1390.6500000000 1.0400000000 171 5778 0.4000000000 1 5 1390.0800000000 233.1376948283 47 100 117.9361702127 False False 82 212 132 161 104 127 94 62 125 151 123 148 114 90 161 113 127 126 81 112 147 156 86 101 132 130 153 75 108 114 117 123 71 136 104 113 109 105 113 103 117 110 69 110 155 121 120 5027 1405.7800000000 108 5027 57 48 1405.4000000000 1406.2100000000 0.8100000000 180 4939 2.0000000000 1 1 1405.7800000000 100.0000000000 48 100 168.4791666666 False False 122 228 124 185 174 128 220 206 121 132 246 218 191 119 70 305 179 251 241 164 155 296 123 175 142 191 140 270 173 195 155 156 99 60 144 177 190 160 87 249 88 152 190 90 184 94 165 163 5028 1462.9600000000 108 5028 51 48 1462.4800000000 1463.4700000000 0.9900000000 206 1041 58.0000000000 1 1 1462.9600000000 100.0000000000 48 100 276.0625000000 False False 174 368 284 210 307 284 293 317 175 328 328 263 294 271 282 547 234 309 364 472 289 519 250 225 248 426 238 208 213 221 256 118 224 236 197 263 241 241 250 426 166 269 306 146 353 213 179 226 5029 1475.9600000000 108 5029 62 40 1474.7400000000 1476.8600000000 2.1200000000 211 666 5.0000000000 1 1 1475.9600000000 100.0000000000 40 100 125.2000000000 False False 86 65 91 87 94 63 81 110 331 75 88 83 135 317 73 64 63 64 75 334 74 137 93 91 120 79 89 91 294 86 106 92 308 86 263 70 82 109 248 111 5030 1499.8400000000 108 5030 26 20 1499.5100000000 1500.9700000000 1.4600000000 221 8658 1.0000000000 1 2 1499.9800000000 102.9372090715 20 100 69.0500000000 False False 61 65 64 66 78 77 58 107 65 72 76 70 64 62 69 52 68 66 77 64 5031 1521.9600000000 108 5031 60 46 1521.0200000000 1522.6500000000 1.6300000000 232 10090 1.0000000000 1 1 1521.9600000000 100.0000000000 46 100 136.0217391304 False False 103 156 185 133 119 105 127 150 188 123 103 99 176 261 132 114 71 84 87 204 95 197 141 92 111 147 119 102 69 154 225 130 132 112 158 117 169 108 193 154 102 92 131 184 167 136 5032 1527.8400000000 108 5032 9 8 1527.5300000000 1528.0800000000 0.5500000000 234 11148 1.0000000000 1 1 1527.8400000000 100.0000000000 8 100 74.2500000000 False False 66 85 72 80 78 60 69 84 5033 1569.4400000000 108 5033 89 54 1568.1800000000 1570.4500000000 2.2700000000 256 12530 1.0000000000 1 1 1569.4400000000 100.0000000000 54 100 104.6296296296 False False 75 95 110 130 76 133 116 72 72 72 117 148 61 83 96 154 93 180 158 60 71 155 104 147 115 107 109 115 108 90 106 116 130 85 121 128 143 98 90 78 66 92 135 85 96 106 63 144 86 64 93 116 97 90 5034 1583.5100000000 108 5034 23 19 1582.7800000000 1584.0000000000 1.2200000000 262 2572 2.5000000000 1 2 1583.5000000000 106.7525940483 19 100 116.8947368421 False False 93 173 64 151 108 106 156 212 91 113 133 92 67 134 76 181 68 145 58 5035 1604.8700000000 108 5035 40 29 1603.5900000000 1605.5700000000 1.9800000000 273 14811 1.0000000000 1 1 1604.8700000000 100.0000000000 29 100 70.0344827586 False False 75 77 70 58 67 58 80 88 58 72 68 69 62 79 70 84 66 61 64 62 66 72 83 76 62 56 76 67 85 5036 1612.3700000000 108 5036 17 14 1612.1600000000 1612.9600000000 0.8000000000 276 358 3.0000000000 1 1 1612.3700000000 100.0000000000 14 100 79.7142857142 False False 63 62 66 107 115 86 96 63 79 139 54 56 60 70 46dd083d-bfd3-4ce1-b2d9-6c6d5fefd3d9 Benzoic acid, 4-hydroxy- Acid (Aromatic) M000463 101 C7H6O3 InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) 99-96-7 ChEBI:30763 C00156 268378c6-0982-40e1-96ac-1a26f13758a3 Benzoic acid, 4-hydroxy- (2TMS) A164003 101 C13H22O3Si2 2078-13-9 True False False 1 5037 1631.3400000000 108 5037 10 7 1630.9900000000 1631.6600000000 0.6700000000 284 3042 0.8000000000 10 10 1631.4900000000 100.0000000000 7 100 74.2857142857 False False 73 65 53 63 98 105 63 5038 1648.0200000000 108 5038 52 34 1647.1000000000 1648.8100000000 1.7100000000 290 7995 1.0000000000 1 1 1648.0200000000 100.0000000000 34 100 75.6176470588 False False 95 72 92 87 76 77 74 55 64 69 89 59 77 92 69 84 64 72 85 86 63 83 71 51 81 89 83 58 78 70 59 66 108 73 5039 1707.7100000000 108 5039 37 29 1707.0600000000 1708.6300000000 1.5700000000 319 9452 1.0000000000 1 1 1707.7100000000 100.0000000000 29 100 68.4137931034 False False 99 63 72 65 72 60 77 66 63 73 71 67 58 66 68 52 60 76 65 63 69 67 80 62 59 95 55 58 83 5040 1745.6100000000 108 5040 11 10 1744.9500000000 1746.4400000000 1.4900000000 333 10392 1.0000000000 1 1 1745.6100000000 100.0000000000 10 100 64.9000000000 False False 58 64 51 54 95 77 57 62 79 52 5041 1800.2000000000 108 5041 8 8 1799.9500000000 1800.4700000000 0.5200000000 347 11571 1.0000000000 1 1 1800.2000000000 100.0000000000 8 100 81.5000000000 False False 83 86 76 78 89 64 96 80 5042 1802.5600000000 108 5042 45 42 1801.8300000000 1802.9600000000 1.1300000000 347 3025 2.0000000000 1 1 1802.5600000000 100.0000000000 42 100 293.5714285714 False False 180 230 341 297 204 208 504 546 258 295 126 385 613 70 208 219 536 274 376 300 183 149 222 202 285 144 240 558 298 253 233 226 174 611 256 471 133 326 257 373 343 223 5043 1811.5800000000 108 5043 49 48 1811.2300000000 1812.9100000000 1.6800000000 348 179 54.0000000000 2 2 1811.6000000000 100.0000000000 48 100 562.8125000000 False False 564 532 576 504 544 504 546 564 478 714 522 545 553 549 805 520 555 598 509 546 757 492 688 564 473 475 542 501 491 487 528 534 807 601 589 535 477 467 719 555 618 479 526 513 547 688 570 564 5044 1815.5200000000 108 5044 42 41 1813.6500000000 1816.8200000000 3.1700000000 348 280 5.0000000000 1 1 1815.5200000000 100.0000000000 41 100 438.8536585365 False False 490 82 462 466 475 344 439 486 171 495 399 512 231 563 518 508 575 551 529 577 445 486 563 220 537 370 489 381 508 401 399 502 188 454 456 465 500 531 442 519 264 5045 1839.8500000000 108 5045 55 46 1838.7100000000 1840.5600000000 1.8500000000 358 1895 0.1739130434 11 23 1839.8500000000 221.6143619575 46 100 131.7826086956 False False 97 217 159 98 132 164 133 124 63 106 168 162 177 101 117 121 117 105 155 116 80 160 140 224 85 120 157 156 94 140 122 84 111 145 176 166 84 81 139 81 152 199 174 198 84 78 5046 1848.5200000000 108 5046 21 19 1847.7800000000 1848.9300000000 1.1500000000 362 2190 2.0000000000 2 2 1848.6700000000 112.5910846407 19 100 96.0526315789 False False 175 80 65 73 91 284 111 101 89 68 105 90 89 108 53 58 65 58 62 5047 1857.7100000000 108 5047 8 8 1857.4200000000 1857.9700000000 0.5500000000 365 2335 3.0000000000 1 1 1857.7100000000 100.0000000000 8 100 90.7500000000 False False 128 58 63 219 62 67 67 62 5048 1874.7100000000 108 5048 15 10 1874.0700000000 1875.3100000000 1.2400000000 372 734 0.1206896551 44 58 1874.7800000000 131.2952333453 10 100 99.0000000000 False False 80 127 96 63 181 149 78 103 62 51 5049 1900.0700000000 108 5049 71 53 1899.3300000000 1901.0400000000 1.7100000000 382 13765 1.0000000000 1 1 1900.0700000000 100.0000000000 53 100 109.3207547169 False False 111 126 97 119 100 111 101 98 116 118 95 77 106 79 110 115 110 125 142 84 110 122 126 107 110 102 126 119 80 103 159 114 129 103 97 114 122 102 82 100 120 157 118 123 67 99 100 142 67 91 119 116 108 5050 1929.9500000000 108 5050 11 8 1929.3400000000 1930.5400000000 1.2000000000 391 14882 1.0000000000 1 1 1929.9500000000 100.0000000000 8 100 61.8750000000 False False 68 53 72 59 63 58 67 55 5051 1939.8300000000 108 5051 53 48 1938.7100000000 1940.7700000000 2.0600000000 397 1402 2.1428571428 2 7 1939.9100000000 118.5555524533 48 100 353.1250000000 False False 400 592 344 326 320 362 436 495 182 128 383 402 450 244 139 644 338 487 582 771 143 553 191 304 442 500 263 624 252 350 287 404 134 234 286 461 295 458 110 471 98 289 401 331 398 235 115 296 5052 1997.4400000000 108 5052 57 41 1996.5000000000 1998.1900000000 1.6900000000 413 573 2.0000000000 1 1 1997.4400000000 100.0000000000 41 100 94.7073170731 False False 155 216 133 80 85 109 83 75 96 79 59 89 95 167 91 59 81 123 84 125 83 111 90 113 55 107 100 92 80 79 83 67 109 107 88 87 84 65 70 65 64 5053 2078.5200000000 108 5053 48 47 2077.9000000000 2079.1600000000 1.2600000000 441 4037 9.0000000000 2 2 2078.4800000000 100.0000000000 47 100 314.4680851063 False False 218 355 321 323 314 342 325 327 251 245 345 423 300 301 469 168 430 361 421 278 395 216 369 404 389 270 409 327 234 312 168 263 305 311 313 402 341 261 416 221 323 306 205 258 331 191 323 5054 2136.8600000000 108 5054 48 48 2136.2400000000 2137.6400000000 1.4000000000 457 9525 1.0000000000 1 1 2136.8600000000 100.0000000000 48 100 878.3958333333 False False 913 600 764 1169 955 794 886 813 731 730 983 953 959 1028 1005 850 824 815 940 637 919 920 934 942 923 974 852 841 827 927 931 1056 857 877 897 833 943 966 857 793 506 850 934 869 1073 807 902 804 5055 2138.1900000000 108 5055 10 9 2137.9600000000 2138.5500000000 0.5900000000 458 10458 1.0000000000 1 1 2138.1900000000 100.0000000000 9 100 733.6666666666 False False 923 693 725 865 317 873 806 772 629 5056 2199.8500000000 108 5056 30 27 2199.2600000000 2200.5400000000 1.2800000000 475 11654 1.0000000000 1 1 2199.8500000000 100.0000000000 27 100 81.7407407407 False False 90 100 95 77 78 56 82 60 67 86 92 76 57 94 67 102 101 73 88 92 66 92 108 90 97 52 69 5057 2206.6100000000 108 5057 64 55 2205.8900000000 2207.6800000000 1.7900000000 476 12994 1.0000000000 1 1 2206.6100000000 100.0000000000 55 100 368.9272727272 False False 501 199 465 700 173 537 168 164 518 410 211 222 134 503 161 535 643 181 409 177 161 503 603 196 670 492 518 458 503 126 149 634 546 168 182 519 644 536 512 165 522 477 494 185 177 386 147 157 201 204 181 582 537 576 169 5058 2243.1600000000 108 5058 50 48 2242.6800000000 2243.9100000000 1.2300000000 483 14148 1.0000000000 1 1 2243.1600000000 100.0000000000 48 100 201.7708333333 False False 216 364 186 171 171 200 204 241 140 240 244 196 202 171 262 296 212 217 244 209 200 196 266 159 149 239 205 120 173 147 178 170 246 219 212 215 160 205 187 267 116 174 199 138 207 218 209 125 5059 2278.2500000000 108 5059 48 48 2277.4100000000 2279.0300000000 1.6200000000 492 1609 4.0000000000 1 1 2278.2500000000 100.0000000000 48 100 1177.3333333333 False False 1105 1226 1143 1143 1226 1087 1263 1195 1177 1158 1427 1230 1097 1175 1024 1163 1265 1507 1171 1335 1086 1386 1184 1336 1098 1387 1327 1183 1269 911 1224 967 1090 1264 1187 1075 1262 1203 1023 1130 859 1046 1480 939 1209 1211 952 1107 5060 2283.9300000000 108 5060 34 31 2283.2900000000 2284.8900000000 1.6000000000 493 6410 1.0000000000 1 1 2283.9300000000 100.0000000000 31 100 86.2903225806 False False 85 129 81 110 122 102 66 106 79 80 107 83 96 57 76 76 109 89 71 77 65 73 65 75 113 67 97 65 94 89 71 5061 2326.6200000000 108 5061 12 9 2325.9800000000 2327.0500000000 1.0700000000 505 9 1.5000000000 2 2 2326.5400000000 100.0000000000 9 100 75.6666666666 False False 105 62 112 63 59 62 64 83 71 5062 2375.8900000000 108 5062 87 51 2374.4800000000 2377.0700000000 2.5900000000 519 11276 1.0000000000 1 1 2375.8900000000 100.0000000000 51 100 106.9019607843 False False 110 117 95 109 96 93 85 57 93 129 105 85 148 96 152 113 87 146 76 63 112 146 119 143 118 160 110 80 107 126 85 88 99 175 146 120 109 108 129 131 100 85 91 79 75 68 83 116 117 97 75 5063 2616.6400000000 108 5063 47 47 2615.8700000000 2617.1600000000 1.2900000000 569 12854 1.0000000000 1 1 2616.6400000000 100.0000000000 47 100 381.1276595744 False False 385 337 412 363 391 377 358 389 312 381 344 428 400 338 567 356 383 380 364 410 339 405 391 374 348 368 314 391 438 361 329 395 485 481 302 337 314 359 512 365 365 322 323 483 345 419 373 5064 2619.2600000000 108 5064 11 9 2618.7500000000 2619.9300000000 1.1800000000 569 13989 1.0000000000 1 1 2619.2600000000 100.0000000000 9 100 346.1111111111 False False 196 529 210 283 400 425 467 273 332 5065 2621.3500000000 108 5065 29 29 2620.2700000000 2622.7600000000 2.4900000000 569 1242 5.0000000000 1 1 2621.3500000000 100.0000000000 29 100 300.7586206896 False False 213 288 193 345 356 354 281 230 239 387 330 279 397 363 383 278 323 302 359 177 327 349 294 360 339 313 149 301 213 5066 2798.9300000000 108 5066 58 54 2798.2200000000 2799.3800000000 1.1600000000 617 5257 1.0000000000 1 1 2798.9300000000 100.0000000000 54 100 337.4629629629 False False 310 242 420 431 280 281 236 91 448 423 331 319 175 552 101 446 479 234 594 231 437 341 399 552 450 418 354 630 353 146 342 491 247 76 476 355 411 280 260 324 370 403 280 237 425 320 55 300 342 115 461 491 283 175 5067 2876.5500000000 108 5067 48 39 2875.5900000000 2878.1700000000 2.5800000000 639 7151 1.0000000000 1 1 2876.5500000000 100.0000000000 39 100 88.8205128205 False False 57 60 72 90 58 122 129 77 103 70 103 131 67 136 107 125 110 89 67 95 82 65 67 128 68 68 77 113 57 97 88 80 92 76 83 104 92 102 57 5068 974.3000000000 109 5068 60 51 973.8700000000 975.6500000000 1.7800000000 9 8457 1.0000000000 2 2 974.3300000000 100.0000000000 51 100 135.3333333333 False False 101 145 179 131 73 91 77 179 166 118 141 86 106 148 128 76 180 151 60 257 137 182 142 146 120 117 112 199 147 110 155 149 165 178 90 91 172 141 171 170 192 149 144 114 90 54 96 192 167 126 91 5069 995.7300000000 109 5069 19 16 995.3300000000 996.3000000000 0.9700000000 16 9394 1.0000000000 1 1 995.7300000000 100.0000000000 16 100 64.0625000000 False False 71 53 62 59 70 72 55 64 78 57 63 73 67 64 58 59 5070 1031.4200000000 109 5070 60 53 1030.6200000000 1032.2700000000 1.6500000000 29 3802 4.0000000000 1 1 1031.4200000000 100.0000000000 53 100 219.3018867924 False False 236 372 124 332 263 174 112 95 228 84 125 287 70 225 72 276 132 295 343 107 101 248 222 270 125 354 301 355 232 256 211 309 293 300 254 173 173 143 162 289 266 329 222 236 289 218 76 94 193 267 326 187 197 5071 1088.1500000000 109 5071 67 55 1087.4600000000 1089.8600000000 2.4000000000 48 12194 1.0000000000 1 1 1088.1500000000 100.0000000000 55 100 175.6363636363 False False 218 140 127 223 190 140 97 180 213 188 198 135 184 203 127 216 119 118 226 83 212 246 214 113 212 203 208 199 247 174 132 220 221 89 160 81 226 176 222 203 241 162 222 156 177 196 167 117 79 86 190 251 190 185 158 5072 1146.2900000000 109 5072 66 51 1145.3100000000 1147.6500000000 2.3400000000 72 13361 1.0000000000 1 1 1146.2900000000 100.0000000000 51 100 88.7450980392 False False 99 92 101 66 102 71 114 101 80 66 59 109 56 122 95 67 95 81 85 98 81 71 74 126 102 106 81 80 76 101 112 92 54 100 102 100 80 82 96 90 90 72 53 64 150 119 73 74 98 75 93 5073 1157.6000000000 109 5073 43 31 1156.7300000000 1159.3200000000 2.5900000000 77 14222 1.0000000000 1 1 1157.6000000000 100.0000000000 31 100 76.1935483870 False False 62 87 58 64 74 64 55 79 112 56 73 69 71 97 76 81 66 54 69 72 55 185 70 77 71 75 74 69 67 87 93 5074 1167.5800000000 109 5074 40 30 1166.2400000000 1169.0800000000 2.8400000000 80 2384 1.0000000000 1 1 1167.5800000000 100.0000000000 30 100 72.3000000000 False False 52 64 64 87 65 66 59 92 66 77 56 84 62 86 78 74 89 64 69 96 100 59 81 55 84 68 55 73 79 65 5075 1178.7000000000 109 5075 27 17 1177.9700000000 1179.7800000000 1.8100000000 86 6467 1.0000000000 1 1 1178.7000000000 100.0000000000 17 100 83.7058823529 False False 93 125 69 63 60 95 75 139 66 91 70 76 76 84 73 77 91 5076 1189.0400000000 109 5076 63 48 1187.5800000000 1189.8700000000 2.2900000000 89 7794 1.0000000000 1 1 1189.0400000000 100.0000000000 48 100 109.3958333333 False False 120 138 86 128 164 88 71 131 115 151 115 95 88 102 110 109 156 83 73 73 88 93 143 113 108 119 110 110 64 126 134 108 114 106 117 88 109 124 145 102 103 139 88 69 152 128 69 86 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 5077 1196.7700000000 109 5077 43 43 1196.2100000000 1197.4600000000 1.2500000000 91 3758 0.6923076923 9 26 1196.7900000000 978.1822151404 43 100 2427.9534883720 False False 1317 1084 2186 1043 952 2977 5381 637 1333 1265 3694 11937 1365 1530 915 1364 4669 1055 2952 977 993 1332 3764 1504 2580 60 1306 4756 8049 2908 991 2300 956 5494 1074 2542 648 957 72 1969 3757 6252 1505 5078 1236.2100000000 109 5078 35 29 1235.6300000000 1237.2500000000 1.6200000000 108 12612 1.0000000000 1 1 1236.2100000000 100.0000000000 29 100 67.9655172413 False False 56 56 81 64 59 69 63 74 83 86 71 56 80 84 59 69 66 59 61 57 82 62 67 63 60 85 66 58 75 5079 1242.6800000000 109 5079 12 11 1242.0500000000 1243.1100000000 1.0600000000 110 5133 1.0000000000 2 2 1242.5500000000 100.0000000000 11 100 66.4545454545 False False 56 59 63 66 67 62 66 78 64 51 99 5080 1253.1600000000 109 5080 41 35 1252.4400000000 1253.6400000000 1.2000000000 114 4364 0.6666666666 2 3 1253.0900000000 104.5346573144 35 100 86.0000000000 False False 109 106 78 93 57 110 87 69 78 73 89 119 85 85 107 62 61 102 78 65 120 99 59 91 60 112 72 94 79 78 109 52 124 78 70 5081 1262.3300000000 109 5081 49 46 1261.8200000000 1263.0600000000 1.2400000000 118 2058 4.0000000000 1 1 1262.3300000000 100.0000000000 46 100 233.2608695652 False False 99 396 153 167 128 108 205 481 111 154 169 297 757 262 62 102 141 63 533 118 317 57 131 110 324 100 237 322 66 455 636 371 124 242 147 512 134 79 244 164 144 93 181 258 696 80 5082 1296.0200000000 109 5082 47 35 1294.7100000000 1296.6500000000 1.9400000000 130 7167 1.0000000000 1 1 1296.0200000000 100.0000000000 35 100 189.7142857142 False False 82 79 711 60 80 163 412 91 97 81 786 67 758 91 110 105 256 107 100 67 270 121 67 104 298 65 80 172 118 71 411 328 99 67 66 5083 1318.7600000000 109 5083 37 31 1318.1200000000 1319.4800000000 1.3600000000 140 8483 1.0000000000 1 1 1318.7600000000 100.0000000000 31 100 111.0645161290 False False 149 123 86 67 163 109 101 51 64 158 145 94 80 80 136 85 126 137 117 170 104 87 220 86 72 135 109 96 96 94 103 5084 1322.1800000000 109 5084 19 17 1321.4300000000 1322.6600000000 1.2300000000 142 9410 1.0000000000 1 1 1322.1800000000 100.0000000000 17 100 69.2352941176 False False 51 98 68 87 85 66 71 68 65 73 59 67 77 55 75 52 60 5085 1347.2500000000 109 5085 53 47 1346.6600000000 1347.8200000000 1.1600000000 153 6334 0.6666666666 3 3 1347.2500000000 100.0000000000 47 100 151.4680851063 False False 123 250 87 186 156 116 108 111 84 178 198 158 169 185 194 123 151 124 145 189 184 194 142 136 144 161 179 171 171 134 111 177 96 172 168 205 128 117 133 105 155 164 74 142 200 146 175 5086 1370.7700000000 109 5086 54 48 1370.3100000000 1371.2100000000 0.9000000000 162 5179 0.6000000000 10 10 1370.7600000000 100.2967080900 48 100 169.6875000000 False False 113 222 162 147 197 184 128 144 81 185 210 188 172 187 228 191 159 152 141 103 204 170 193 195 172 180 156 187 174 184 183 126 192 124 164 174 241 161 135 182 166 163 185 68 205 233 177 157 5087 1382.8200000000 109 5087 38 27 1381.9200000000 1383.5200000000 1.6000000000 167 13332 1.0000000000 1 1 1382.8200000000 100.0000000000 27 100 69.8888888888 False False 67 103 60 83 54 68 51 66 100 69 58 66 65 66 84 65 75 62 69 68 77 59 57 71 82 73 69 5088 1390.0600000000 109 5088 59 46 1389.5900000000 1390.6400000000 1.0500000000 171 14213 1.0000000000 1 1 1390.0600000000 100.0000000000 46 100 114.9565217391 False False 78 215 82 90 139 109 115 100 92 169 125 118 122 78 153 114 114 146 73 102 129 129 120 119 119 107 152 100 109 124 110 141 84 118 72 102 113 91 92 109 153 74 120 105 122 140 5089 1405.7900000000 109 5089 18 13 1405.3300000000 1406.4800000000 1.1500000000 180 4927 0.4000000000 4 10 1405.7200000000 108.9411631915 13 100 77.4615384615 False False 71 59 67 86 73 68 76 91 112 61 58 79 106 5090 1447.2100000000 109 5090 9 7 1446.8100000000 1447.7700000000 0.9600000000 198 6273 1.0000000000 1 1 1447.2100000000 100.0000000000 7 100 68.8571428571 False False 88 58 76 75 62 68 55 5091 1462.9300000000 109 5091 55 47 1462.2800000000 1463.4700000000 1.1900000000 206 1015 0.2380952380 1 21 1462.9800000000 322.4781856376 47 100 157.4255319148 False False 95 228 175 146 173 179 164 164 114 207 209 148 181 166 158 291 140 178 194 255 192 297 143 133 145 211 133 125 98 127 157 80 128 113 102 128 142 137 136 259 91 154 134 166 96 91 116 5092 1475.9200000000 109 5092 38 33 1475.3000000000 1476.5500000000 1.2500000000 211 652 11.0000000000 1 1 1475.9200000000 100.0000000000 33 100 117.7272727272 False False 74 89 82 68 79 73 288 74 61 118 292 78 306 87 110 78 84 88 70 82 82 275 115 54 83 210 198 70 62 89 70 222 74 5093 1500.0000000000 109 5093 90 55 1499.1400000000 1500.6700000000 1.5300000000 221 10498 1.0000000000 1 1 1500.0000000000 100.0000000000 55 100 101.3818181818 False False 91 109 85 116 106 121 85 143 63 97 96 108 128 104 118 83 101 96 95 162 82 88 78 97 83 107 123 125 101 127 84 119 91 112 118 114 92 87 98 79 85 76 72 108 73 67 120 178 106 114 95 90 90 76 114 5094 1523.0900000000 109 5094 54 48 1522.5700000000 1523.6400000000 1.0700000000 232 13891 1.0000000000 1 1 1523.0900000000 100.0000000000 48 100 157.1250000000 False False 96 124 239 107 135 222 148 174 142 131 147 137 162 255 142 183 236 116 196 146 138 69 267 84 171 137 172 101 140 169 91 231 200 124 125 168 174 93 119 79 249 87 99 80 209 287 281 160 5095 1552.6800000000 109 5095 45 36 1551.9900000000 1553.2000000000 1.2100000000 248 3977 1.0000000000 2 2 1552.6800000000 100.0000000000 36 100 89.3611111111 False False 90 161 123 84 77 86 101 60 88 78 54 98 153 93 113 104 72 119 104 57 88 100 65 104 83 66 100 65 74 54 88 100 114 56 81 64 5096 1562.8200000000 109 5096 59 55 1562.2400000000 1563.2600000000 1.0200000000 253 6081 1.0000000000 1 1 1562.8200000000 100.0000000000 55 100 358.1818181818 False False 382 382 389 369 387 373 372 68 344 80 361 438 71 322 182 457 433 449 475 314 153 391 414 361 375 440 386 510 405 310 325 416 392 403 359 332 330 426 312 447 407 429 367 433 374 91 369 349 385 320 353 417 412 478 381 5097 1570.3300000000 109 5097 47 39 1569.1100000000 1571.0400000000 1.9300000000 256 7403 1.0000000000 1 2 1570.3800000000 167.7825113602 39 100 91.4615384615 False False 85 68 74 58 87 135 70 83 54 77 102 80 115 155 68 193 125 70 93 138 61 62 80 119 58 186 91 71 91 59 99 80 77 73 94 128 59 90 59 5098 1583.3500000000 109 5098 21 16 1582.7800000000 1583.9100000000 1.1300000000 262 2563 2.0000000000 1 1 1583.3500000000 100.0000000000 16 100 88.3125000000 False False 77 102 80 66 64 98 122 101 68 100 78 63 106 78 124 86 a90fc159-16ed-49ca-9a7f-d90b0a5b3ebc Glutaric acid, 3-hydroxy-3-methyl- M000961 101 C6H10O5 InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10) 503-49-1 ChEBI:16831 C03761 3532636a-b671-4d38-bba5-21b1313d30dc Glutaric acid, 3-hydroxy-3-methyl- (3TMS) A161003 101 C15H34O5Si3 True False False 1 5099 1594.3600000000 109 5099 48 48 1593.9700000000 1594.6200000000 0.6500000000 269 5978 1.0000000000 2 4 1594.3100000000 147.5434031132 48 100 488.8958333333 False False 204 417 259 554 542 500 467 374 531 922 413 415 355 735 804 500 327 402 426 409 876 450 658 446 377 367 612 398 486 286 417 151 747 628 551 402 506 279 831 511 633 399 415 286 413 580 688 518 5100 1612.5600000000 109 5100 9 9 1612.0000000000 1612.8000000000 0.8000000000 276 348 0.4000000000 11 15 1612.3800000000 107.1250300487 9 100 82.3333333333 False False 78 75 92 96 62 131 66 67 74 5101 1631.5700000000 109 5101 46 33 1630.9300000000 1632.2400000000 1.3100000000 284 3051 0.3846153846 8 13 1631.4900000000 290.8271556908 33 100 135.7878787878 False False 78 161 84 126 79 209 129 193 183 59 143 77 138 133 103 105 89 92 92 153 108 181 109 117 114 159 153 290 280 131 141 107 165 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 5102 1644.8500000000 109 5102 49 48 1644.4600000000 1645.2000000000 0.7400000000 289 827 0.7111111111 33 45 1644.8600000000 173.4513758727 48 100 581.8125000000 False False 754 961 607 418 736 584 869 534 350 237 686 630 738 359 180 759 880 890 832 1189 289 623 355 665 501 878 391 650 399 661 709 665 212 171 406 655 443 861 226 813 73 796 667 673 981 449 159 363 5103 1673.8100000000 109 5103 52 47 1673.4500000000 1674.1800000000 0.7300000000 301 14498 1.0000000000 1 1 1673.8100000000 100.0000000000 47 100 190.9787234042 False False 202 374 254 146 159 204 117 166 194 184 208 144 167 237 202 184 190 163 249 226 258 203 223 137 211 205 160 172 185 184 200 201 192 171 205 179 179 182 173 137 164 204 164 202 198 180 137 5104 1698.7600000000 109 5104 37 28 1697.8500000000 1699.5300000000 1.6800000000 315 3187 0.1739130434 16 23 1698.6900000000 148.9872151741 28 100 80.7142857142 False False 111 173 105 72 65 67 75 77 75 147 71 77 70 59 60 61 64 72 124 59 63 57 61 69 81 86 81 78 5105 1707.7300000000 109 5105 57 45 1707.0500000000 1708.4700000000 1.4200000000 319 6803 1.0000000000 1 1 1707.7300000000 100.0000000000 45 100 93.3777777777 False False 79 89 82 98 73 93 67 106 70 89 103 89 114 123 103 73 91 103 83 99 99 92 100 113 106 83 88 114 75 90 88 126 96 95 93 81 66 92 84 136 100 61 91 105 101 5106 1713.3400000000 109 5106 73 55 1712.5200000000 1713.9500000000 1.4300000000 321 7597 1.0000000000 1 1 1713.3400000000 100.0000000000 55 100 116.1818181818 False False 110 103 112 95 131 160 80 60 125 127 114 63 66 127 60 129 114 105 187 107 88 126 133 124 106 152 157 173 158 110 68 131 113 101 137 128 103 152 130 120 122 130 114 102 100 137 108 101 120 109 101 121 126 123 91 5107 1720.5100000000 109 5107 13 12 1719.9900000000 1721.1300000000 1.1400000000 324 9066 1.0000000000 1 1 1720.5100000000 100.0000000000 12 100 68.0833333333 False False 82 61 59 81 52 92 80 69 61 64 57 59 5108 1745.5400000000 109 5108 44 32 1744.9200000000 1746.7400000000 1.8200000000 333 2233 0.8000000000 5 5 1745.4900000000 100.0000000000 32 100 81.4687500000 False False 80 87 67 88 69 86 75 91 70 58 76 85 161 63 77 95 63 85 124 71 94 102 72 65 92 66 57 107 75 83 59 64 5109 1752.5000000000 109 5109 41 35 1751.8300000000 1753.0400000000 1.2100000000 335 4708 0.6666666666 3 3 1752.6600000000 100.0000000000 35 100 87.6285714285 False False 121 272 106 58 82 78 62 90 62 61 77 76 86 150 61 80 78 56 89 75 58 74 82 81 114 78 124 60 78 69 94 68 77 123 67 5110 1789.6200000000 109 5110 62 47 1788.8600000000 1790.4400000000 1.5800000000 345 6957 0.5000000000 4 4 1789.5200000000 100.0000000000 47 100 138.2127659574 False False 75 98 66 162 90 165 146 151 94 176 114 144 169 177 182 167 108 166 106 197 106 199 120 128 108 163 119 192 71 172 69 193 106 139 108 188 111 182 158 141 141 142 58 150 170 156 153 5111 1801.1400000000 109 5111 95 54 1799.8800000000 1802.8200000000 2.9400000000 347 5849 1.0000000000 1 1 1801.1400000000 100.0000000000 54 100 259.1851851851 False False 187 114 296 195 416 166 228 225 227 617 447 251 136 203 172 217 185 698 126 235 509 163 197 115 804 191 385 171 155 90 219 203 202 154 162 226 395 245 193 204 220 160 656 199 177 302 298 236 164 141 251 381 312 175 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 5112 1811.6000000000 109 5112 48 48 1811.3300000000 1812.5800000000 1.2500000000 348 162 0.9237288135 55 118 1811.6000000000 1010.4189265672 48 100 7937.4791666666 False False 7621 7907 8037 7078 7480 7027 7517 7803 8901 9474 7615 6861 7812 7167 11485 7816 7862 7737 7623 7823 10165 8006 8511 7666 7182 7343 7838 7876 6765 7354 7126 7749 9904 7493 7814 7670 7194 7911 10319 7721 8368 7204 7699 7720 7850 8038 8622 7245 5113 1815.5100000000 109 5113 41 41 1814.0300000000 1816.8200000000 2.7900000000 348 163 0.8461538461 24 39 1815.5500000000 765.0348658404 41 100 5940.6341463414 False False 6742 520 7333 6756 5699 5468 6794 7458 6438 6945 5806 6968 2587 7870 7652 7941 7634 7830 7995 5917 6573 5813 6983 4156 7580 1206 7133 5315 7080 3050 3575 6420 2332 6951 7132 6091 6583 6995 6769 4750 2726 5114 1839.8500000000 109 5114 55 44 1839.0300000000 1840.8300000000 1.8000000000 358 1895 0.1739130434 14 23 1839.8500000000 200.6290019609 44 100 122.5227272727 False False 94 185 100 94 117 129 132 140 93 186 92 147 99 110 118 100 98 163 79 91 152 144 226 100 99 132 124 118 152 136 77 82 143 139 142 70 144 64 138 173 111 167 79 112 5115 1848.9200000000 109 5115 20 15 1848.1500000000 1849.3400000000 1.1900000000 362 2150 0.1851851851 41 54 1848.5500000000 148.8066637699 15 100 98.2000000000 False False 78 175 77 68 295 97 122 75 80 74 61 90 57 53 71 5116 1875.4200000000 109 5116 18 16 1874.9800000000 1876.0100000000 1.0300000000 372 791 4.0000000000 1 1 1875.4200000000 100.0000000000 16 100 93.5000000000 False False 75 102 71 61 87 60 89 111 249 174 60 81 84 77 63 52 5117 1877.1000000000 109 5117 48 35 1876.3900000000 1877.6700000000 1.2800000000 372 13204 1.0000000000 1 1 1877.1000000000 100.0000000000 35 100 118.8000000000 False False 132 59 107 145 62 99 158 100 84 84 79 119 125 214 61 122 87 173 165 133 410 94 170 142 96 87 58 89 148 114 107 61 98 107 69 5118 1900.0000000000 109 5118 60 55 1899.5300000000 1900.5200000000 0.9900000000 382 14519 1.0000000000 1 1 1900.0000000000 100.0000000000 55 100 310.8909090909 False False 332 350 335 340 308 298 309 309 366 294 277 318 251 330 281 279 325 286 347 280 330 353 292 301 416 310 345 351 335 249 294 358 335 287 306 287 338 278 315 285 338 348 318 284 330 275 283 333 276 309 314 298 346 243 224 5119 1929.5900000000 109 5119 70 39 1928.5400000000 1930.7100000000 2.1700000000 391 5055 1.0000000000 1 1 1929.5900000000 100.0000000000 39 100 78.8717948717 False False 54 65 64 76 82 106 82 71 84 73 90 81 87 66 97 83 75 77 96 65 60 74 75 91 66 96 70 95 72 109 84 71 84 74 93 70 71 69 78 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 5120 1939.9200000000 109 5120 48 48 1939.2200000000 1940.5100000000 1.2900000000 397 1378 0.7956204379 62 137 1939.9200000000 1066.6163578596 48 100 5392.9166666666 False False 6325 9447 5013 4425 5239 5169 7112 7648 2872 1764 5722 5202 7507 3821 1524 9437 4773 9554 9073 10365 1792 9472 3038 6213 6913 8626 3402 8517 4039 5506 4096 5433 1491 3569 4402 6940 3968 7548 1609 9057 1197 5048 5530 5297 5523 3325 1125 4192 5121 1986.6400000000 109 5121 51 39 1986.0200000000 1987.1800000000 1.1600000000 411 685 0.2000000000 5 25 1986.6400000000 227.9299697738 39 100 123.9487179487 False False 114 236 141 95 92 94 118 160 103 83 148 80 179 112 240 173 214 179 149 116 177 68 193 66 148 110 152 64 89 112 75 99 129 79 86 110 96 64 91 5122 1997.2400000000 109 5122 50 48 1996.6000000000 1998.2400000000 1.6400000000 413 471 1.6666666666 3 3 1997.4000000000 100.0000000000 48 100 249.3333333333 False False 402 712 542 204 224 251 283 286 104 203 297 234 228 164 225 300 416 216 235 138 206 378 214 249 184 268 247 339 246 258 237 242 234 85 209 228 181 162 231 213 84 189 287 276 280 219 170 188 5123 2044.1600000000 109 5123 62 55 2043.2400000000 2044.9700000000 1.7300000000 429 11522 1.0000000000 1 1 2044.1600000000 100.0000000000 55 100 157.2909090909 False False 109 137 150 131 141 127 135 141 158 212 177 196 143 141 120 153 122 134 161 90 217 89 155 158 133 160 141 655 160 155 89 152 127 121 149 164 119 168 158 161 134 149 170 174 121 207 191 117 142 164 151 140 140 162 180 5124 2070.8200000000 109 5124 48 48 2070.3600000000 2071.1400000000 0.7800000000 438 2804 0.8369565217 75 92 2070.8100000000 180.9222183761 48 100 408.3958333333 False False 407 689 426 435 408 384 462 439 313 381 359 400 467 439 269 517 441 497 468 532 310 446 439 533 348 381 460 506 407 291 395 360 269 364 398 456 405 393 308 502 239 427 436 355 406 348 287 401 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 5125 2078.4900000000 109 5125 48 48 2078.0000000000 2078.9500000000 0.9500000000 441 3994 0.8066298342 72 181 2078.5000000000 1036.5714510252 48 100 3906.2500000000 False False 2084 4719 2042 3698 3741 3721 5163 4471 3799 3313 3484 4064 5258 4197 3018 5704 2104 5160 5112 5323 3073 5144 3647 4581 4956 4713 4140 6274 3945 2594 3831 2081 3018 3527 4556 4612 4266 4001 3035 5296 2181 3943 3868 2000 3700 3827 2382 4134 5126 2096.7000000000 109 5126 7 7 2096.4100000000 2097.2200000000 0.8100000000 446 14852 1.0000000000 1 1 2096.7000000000 100.0000000000 7 100 63.4285714285 False False 65 64 78 62 58 59 58 5127 2130.2300000000 109 5127 50 48 2129.6600000000 2130.7800000000 1.1200000000 456 2672 8.0000000000 1 1 2130.2300000000 100.0000000000 48 100 203.8541666666 False False 231 212 221 171 206 215 238 207 209 196 228 200 224 186 180 209 234 235 224 237 207 257 192 246 181 189 223 209 206 158 208 225 183 189 168 199 206 238 170 234 148 227 176 158 213 186 159 167 5128 2136.7900000000 109 5128 48 48 2136.2400000000 2137.4000000000 1.1600000000 457 1624 0.9180327868 48 61 2136.8000000000 203.9893252595 48 100 9599.0208333333 False False 9987 6302 9463 10566 9914 10015 9837 9990 9731 9977 10068 9962 9507 10112 10625 8698 9280 9451 8804 8436 10351 9629 10297 9349 9422 9459 8962 9447 10050 8434 10029 10747 9515 9878 10791 10465 10059 10146 9890 8608 6396 9101 8870 9638 10686 10640 9425 9744 5129 2138.2600000000 109 5129 7 7 2138.0000000000 2138.5500000000 0.5500000000 458 4912 0.3000000000 7 10 2138.2600000000 158.5711084428 7 100 7273.1428571428 False False 6774 7797 5791 8293 7421 8191 6645 5130 2151.3200000000 109 5130 44 31 2150.4800000000 2152.5900000000 2.1100000000 462 9513 1.0000000000 1 1 2151.3200000000 100.0000000000 31 100 80.8064516129 False False 62 131 110 68 59 57 62 64 93 64 77 98 77 106 111 80 87 128 100 97 83 92 57 59 56 87 77 66 78 56 63 5131 2200.0000000000 109 5131 55 55 2199.7000000000 2200.5400000000 0.8400000000 475 12067 1.0000000000 1 1 2200.0000000000 100.0000000000 55 100 482.5272727272 False False 497 432 466 586 455 526 517 363 504 372 395 532 333 472 350 503 486 440 468 544 464 505 496 519 508 548 517 545 518 430 358 550 517 550 484 497 504 548 492 477 499 534 511 519 453 349 436 466 525 503 603 413 550 458 452 5132 2206.9600000000 109 5132 48 35 2206.0800000000 2207.5900000000 1.5100000000 476 6580 0.4000000000 4 5 2206.9600000000 100.0000000000 35 100 204.7428571428 False False 203 77 240 246 243 240 145 83 241 72 237 250 204 234 236 82 251 211 205 139 242 257 272 218 244 254 232 207 230 234 166 60 235 243 233 5133 2216.1700000000 109 5133 9 9 2215.8900000000 2216.4300000000 0.5400000000 477 14102 1.0000000000 1 1 2216.1700000000 100.0000000000 9 100 63.4444444444 False False 62 70 68 55 74 66 58 65 53 5134 2242.0900000000 109 5134 60 54 2240.3800000000 2243.0000000000 2.6200000000 483 3272 0.6000000000 1 5 2241.1700000000 263.4895851971 54 100 407.6666666666 False False 417 415 456 449 408 410 223 487 347 394 524 260 318 369 388 371 472 442 469 357 330 426 457 358 497 544 582 389 381 434 511 367 434 375 327 380 454 445 469 423 290 450 450 468 390 400 277 396 464 343 376 362 425 364 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 5135 2278.2800000000 109 5135 49 49 2277.6800000000 2278.8500000000 1.1700000000 492 1494 0.8173913043 50 115 2278.2100000000 1125.4699263359 49 100 6583.4693877551 False False 5617 6724 6646 6147 7037 6579 7514 6957 6382 6522 7552 6908 6873 6623 5931 7860 6862 7374 7284 7531 6487 7498 6795 7219 6579 7468 7694 8132 6443 5081 7279 5544 5554 7098 6999 7529 6687 6607 5712 6977 4263 82 6898 7503 5043 6977 7270 5654 6595 5136 2283.7900000000 109 5136 48 48 2283.1200000000 2284.7100000000 1.5900000000 493 2534 35.0000000000 1 1 2283.7900000000 100.0000000000 48 100 541.4791666666 False False 454 838 418 473 604 613 672 590 431 494 578 595 530 425 467 721 544 740 632 778 485 681 517 682 447 613 576 656 127 359 553 412 463 570 456 595 589 486 422 716 261 595 601 432 596 585 408 511 5137 2293.5700000000 109 5137 65 45 2292.6000000000 2294.6000000000 2.0000000000 499 8637 1.0000000000 1 1 2293.5700000000 100.0000000000 45 100 104.4444444444 False False 90 155 65 90 80 85 123 93 83 91 136 127 114 120 56 145 104 124 60 168 69 116 120 160 109 112 81 141 96 102 72 122 119 94 97 92 102 116 122 116 75 79 105 76 98 5138 2319.9400000000 109 5138 26 19 2318.8800000000 2320.8200000000 1.9400000000 504 12802 1.0000000000 1 1 2319.9400000000 100.0000000000 19 100 73.4210526315 False False 59 80 68 66 78 83 53 73 62 73 74 64 89 55 116 72 85 70 75 5139 2326.5600000000 109 5139 24 22 2325.8600000000 2327.1800000000 1.3200000000 505 1 0.2857142857 14 35 2326.5300000000 210.2671273606 22 100 154.0909090909 False False 114 100 111 272 199 108 321 198 154 60 217 86 98 260 134 107 64 273 90 113 84 227 5140 2352.1100000000 109 5140 27 20 2350.8000000000 2352.6600000000 1.8600000000 514 3642 0.6000000000 14 20 2352.0800000000 148.9143312432 20 100 87.0500000000 False False 102 189 149 71 54 82 58 168 61 74 85 61 76 84 54 63 62 67 99 82 5141 2365.9600000000 109 5141 15 13 2365.1800000000 2366.9400000000 1.7600000000 517 13589 1.0000000000 1 1 2365.9600000000 100.0000000000 13 100 66.0769230769 False False 57 82 66 85 59 51 82 71 58 59 57 72 60 5142 2401.0700000000 109 5142 44 30 2400.0900000000 2402.2600000000 2.1700000000 525 6935 1.0000000000 1 1 2401.0700000000 100.0000000000 30 100 80.3000000000 False False 134 85 70 67 65 76 93 87 67 113 75 126 89 103 94 76 82 103 58 60 94 69 80 54 70 77 71 61 55 55 5143 2601.7600000000 109 5143 45 32 2600.5400000000 2602.6500000000 2.1100000000 566 5649 1.0000000000 1 1 2601.7600000000 100.0000000000 32 100 76.0312500000 False False 58 95 72 65 73 72 69 74 64 83 66 96 67 71 70 96 76 111 82 72 72 56 91 75 80 66 56 76 82 85 89 73 5144 2616.6100000000 109 5144 49 48 2615.9800000000 2617.0000000000 1.0200000000 569 1111 12.0000000000 1 4 2616.6100000000 1132.6043471699 48 100 19614.7083333333 False False 20422 19631 21056 17986 18896 17319 19120 19971 22078 22856 17867 20525 19905 19008 25269 19457 20571 19952 19488 20376 23175 20241 23224 19653 18581 19298 19690 20030 21462 20125 17981 21035 22610 19526 17296 19863 17883 20022 22352 19203 65 18600 17608 20932 20312 17772 22642 18572 5145 2620.2400000000 109 5145 26 26 2619.1700000000 2620.9600000000 1.7900000000 569 1285 4.0000000000 1 1 2620.2400000000 100.0000000000 26 100 11007.1538461538 False False 1708 13827 6048 15003 14854 17373 13246 11144 7097 20711 1056 18395 17458 8985 13621 4777 18086 9286 14586 4139 16244 4051 7747 3755 17790 5199 5146 2621.6600000000 109 5146 18 18 2621.3400000000 2622.7600000000 1.4200000000 569 1110 0.8181818181 7 44 2621.6300000000 1736.5013514551 18 100 14859.8888888889 False False 6100 15818 16529 16227 17033 825 16556 15261 17870 17503 17223 11885 15818 15808 16292 17889 16096 16745 0395cf9d-b000-48f1-b131-2a0fa4bbdfb7 NA A269002 101 True False False 1 5147 2657.2400000000 109 5147 52 49 2656.6500000000 2657.7000000000 1.0500000000 580 3408 0.8064516129 28 31 2657.2200000000 542.7937288205 49 100 276.9591836734 False False 325 435 306 192 313 322 324 290 185 230 310 260 276 183 311 292 412 337 296 398 282 271 200 298 191 316 241 318 205 336 400 318 283 168 187 338 179 331 175 321 78 69 293 267 292 506 248 279 184 5148 2684.5900000000 109 5148 45 32 2683.5200000000 2685.8800000000 2.3600000000 588 14622 1.0000000000 1 1 2684.5900000000 100.0000000000 32 100 75.9375000000 False False 94 62 80 71 80 83 70 68 77 97 71 62 70 92 64 95 71 82 78 67 81 71 82 77 52 70 80 73 65 96 83 66 5149 2719.8200000000 109 5149 49 48 2719.0800000000 2720.3600000000 1.2800000000 598 967 23.0000000000 1 1 2719.8200000000 100.0000000000 48 100 338.3541666666 False False 289 497 201 367 362 447 443 466 289 274 401 356 409 403 224 439 237 383 353 419 284 396 410 406 377 314 365 377 305 296 290 225 255 259 318 395 369 299 203 430 200 329 331 207 375 363 227 377 5150 2731.2800000000 109 5150 53 44 2730.2000000000 2732.1300000000 1.9300000000 600 2462 0.3000000000 6 10 2731.3400000000 108.9409713202 44 100 149.1363636363 False False 119 259 179 100 156 141 158 216 96 63 168 134 213 95 84 211 203 190 252 222 70 236 84 123 129 188 81 124 118 153 153 176 137 104 152 121 176 180 106 223 153 131 74 111 5151 2786.3400000000 109 5151 77 55 2785.1700000000 2787.1400000000 1.9700000000 615 4382 1.0000000000 1 1 2786.3400000000 100.0000000000 55 100 141.7272727272 False False 165 69 173 154 134 161 128 63 139 230 117 125 77 155 82 183 159 99 213 133 111 159 128 117 151 170 151 171 167 178 110 147 132 136 150 145 111 203 178 143 152 171 166 150 117 235 108 74 91 128 117 169 150 182 68 5152 2799.6400000000 109 5152 58 55 2799.1100000000 2800.4300000000 1.3200000000 617 4136 2.0000000000 1 1 2799.6400000000 100.0000000000 55 100 489.8909090909 False False 573 394 491 511 410 457 480 188 499 604 393 476 268 638 328 507 724 354 747 356 338 441 474 444 626 567 505 519 671 518 335 660 623 500 436 505 567 581 479 391 461 459 551 423 399 704 435 291 415 444 370 694 737 584 399 5153 2855.8500000000 109 5153 47 35 2854.7600000000 2856.7000000000 1.9400000000 634 12836 1.0000000000 1 1 2855.8500000000 100.0000000000 35 100 87.8285714285 False False 70 92 116 94 58 64 108 93 95 77 84 65 99 137 121 82 60 103 75 73 86 119 79 85 115 85 101 78 60 65 83 87 80 111 74 5154 2903.8000000000 109 5154 54 46 2902.9100000000 2904.5000000000 1.5900000000 644 11463 1.0000000000 1 1 2903.8000000000 100.0000000000 46 100 147.6086956521 False False 149 180 183 120 140 174 120 178 90 133 165 146 160 119 188 153 253 157 287 137 149 125 215 72 131 152 217 108 103 170 82 172 197 111 123 156 200 114 107 150 111 62 172 159 118 82 5155 3071.9000000000 109 5155 56 47 3070.7500000000 3072.8400000000 2.0900000000 670 2115 0.0975609756 8 41 3071.9000000000 286.6208604114 47 100 141.3617021276 False False 159 327 230 138 63 141 96 197 112 110 158 140 126 111 167 101 258 146 109 180 128 152 106 236 91 64 142 155 93 162 116 170 152 160 108 138 158 154 105 114 87 100 90 190 183 142 79 5156 3200.0000000000 109 5156 63 48 3198.8200000000 3200.7300000000 1.9100000000 712 13496 1.0000000000 1 1 3200.0000000000 100.0000000000 48 100 142.5208333333 False False 165 62 218 162 191 96 194 171 90 75 153 166 145 73 202 154 181 187 83 183 143 111 320 233 75 149 173 56 73 160 158 155 245 58 159 173 236 92 68 177 69 66 76 69 189 170 152 85 5157 3323.6800000000 109 5157 48 47 3322.6300000000 3324.4400000000 1.8100000000 754 2913 1.2857142857 1 7 3323.6800000000 116.2411803451 47 100 326.1914893617 False False 350 411 466 278 230 325 310 599 134 197 302 296 418 227 528 278 408 421 349 599 275 373 183 354 185 262 370 269 209 238 260 340 272 428 199 434 365 643 181 271 267 230 156 572 324 395 150 5158 974.3600000000 110 5158 56 55 974.0100000000 975.7100000000 1.7000000000 9 3927 2.0000000000 1 1 974.3600000000 100.0000000000 55 100 591.9090909090 False False 684 700 386 618 699 317 294 528 687 797 544 675 558 536 632 578 260 732 667 283 773 699 672 690 750 552 657 655 757 693 452 646 710 713 791 428 449 241 746 725 644 648 815 662 700 586 490 492 268 288 664 762 682 539 341 5159 980.3800000000 110 5159 31 30 979.5600000000 981.0100000000 1.4500000000 9 3922 0.5714285714 7 7 980.6200000000 100.0000000000 30 100 307.0666666666 False False 405 104 318 224 347 326 404 361 285 203 423 375 405 263 422 274 411 335 359 294 136 289 365 332 368 202 135 342 318 187 5160 981.9600000000 110 5160 20 19 981.3400000000 982.5200000000 1.1800000000 9 3925 0.4285714285 5 7 980.6900000000 132.7162036894 19 100 332.3684210526 False False 411 215 280 290 382 384 489 412 371 306 340 393 353 314 392 343 185 197 258 5161 996.0300000000 110 5161 9 7 995.5600000000 996.5300000000 0.9700000000 16 12092 1.0000000000 1 1 996.0300000000 100.0000000000 7 100 67.2857142857 False False 78 65 56 67 67 71 67 5162 1014.6400000000 110 5162 23 17 1013.7400000000 1015.3900000000 1.6500000000 24 10914 1.0000000000 1 1 1014.6400000000 100.0000000000 17 100 68.9411764705 False False 58 92 62 86 63 78 61 63 54 67 66 79 88 64 55 60 76 5163 1031.4200000000 110 5163 60 53 1030.3100000000 1032.4900000000 2.1800000000 29 11585 1.0000000000 1 2 1031.3600000000 102.1978617381 53 100 167.6226415094 False False 169 272 58 255 202 151 76 68 170 77 77 260 62 230 57 196 107 211 226 59 97 195 177 176 119 266 232 266 198 197 147 225 215 206 174 161 144 123 142 214 222 215 146 165 232 192 116 90 132 183 231 155 148 5164 1045.8400000000 110 5164 38 36 1044.7500000000 1046.9800000000 2.2300000000 33 12976 1.0000000000 1 1 1045.8400000000 100.0000000000 36 100 103.3333333333 False False 130 142 78 89 82 146 92 98 61 126 120 94 74 116 134 88 148 103 91 85 122 84 143 87 71 71 64 127 123 101 121 140 82 121 75 91 5165 1075.6200000000 110 5165 10 7 1075.0800000000 1075.8200000000 0.7400000000 46 6387 1.0000000000 1 1 1075.6200000000 100.0000000000 7 100 76.0000000000 False False 82 90 71 76 89 61 63 5166 1086.2100000000 110 5166 58 51 1085.3000000000 1087.6200000000 2.3200000000 48 4429 1.0000000000 1 1 1086.2100000000 100.0000000000 51 100 203.1568627450 False False 189 154 298 203 174 191 167 236 341 252 182 204 151 271 113 177 229 180 173 186 204 288 228 294 193 151 221 202 263 270 201 210 268 254 154 249 195 207 112 271 242 85 145 62 205 163 277 68 224 251 133 5167 1094.9000000000 110 5167 59 46 1093.7300000000 1096.2400000000 2.5100000000 52 8674 1.0000000000 1 1 1094.9000000000 100.0000000000 46 100 104.3695652173 False False 64 115 155 57 69 56 85 80 123 96 63 126 79 97 76 128 144 121 84 90 179 54 152 94 52 107 135 140 98 114 88 117 94 89 79 81 117 158 87 175 71 132 138 110 130 102 5168 1107.1000000000 110 5168 81 47 1105.5800000000 1108.0600000000 2.4800000000 58 12687 1.0000000000 1 1 1107.1000000000 100.0000000000 47 100 172.3404255319 False False 154 152 120 63 240 266 111 105 207 169 76 185 234 309 331 74 128 292 244 53 108 156 232 76 105 169 178 105 81 216 403 307 101 81 148 136 92 73 258 340 161 265 328 74 132 72 190 5169 1152.6900000000 110 5169 52 38 1151.5100000000 1153.5300000000 2.0200000000 74 11486 1.0000000000 1 1 1152.6900000000 100.0000000000 38 100 75.8157894736 False False 57 67 61 74 66 73 99 62 61 63 66 74 58 92 64 73 75 88 82 87 96 98 80 62 79 60 97 70 74 71 81 73 79 91 52 108 86 82 5170 1162.3200000000 110 5170 19 14 1161.5600000000 1162.8200000000 1.2600000000 78 15321 1.0000000000 1 1 1162.3200000000 100.0000000000 14 100 71.9285714285 False False 62 68 89 75 86 66 63 61 79 72 91 66 68 61 5171 1178.4400000000 110 5171 51 49 1177.7000000000 1179.3900000000 1.6900000000 86 13516 1.0000000000 1 1 1178.4400000000 100.0000000000 49 100 494.0612244897 False False 991 391 721 511 265 353 736 137 299 65 672 91 513 266 389 134 657 234 883 1037 794 936 246 1120 425 549 502 654 293 904 352 621 434 805 102 338 831 500 706 147 827 144 391 299 821 493 285 117 228 5172 1185.5900000000 110 5172 51 40 1184.6100000000 1186.8700000000 2.2600000000 88 7030 1.0000000000 1 1 1185.5900000000 100.0000000000 40 100 78.9250000000 False False 92 123 127 92 68 102 67 58 82 68 96 104 57 66 95 52 76 95 75 55 80 78 77 86 66 88 67 65 72 74 87 87 122 88 52 51 68 69 61 69 5173 1190.8100000000 110 5173 49 40 1189.7100000000 1192.1300000000 2.4200000000 89 5565 1.0000000000 1 1 1190.8100000000 100.0000000000 40 100 92.3500000000 False False 78 105 141 62 88 77 71 60 77 83 143 88 81 89 90 121 66 86 133 122 128 93 58 106 90 105 61 101 70 105 73 119 91 80 84 88 126 71 100 84 5174 1195.5100000000 110 5174 55 55 1194.8700000000 1196.4800000000 1.6100000000 91 6148 1.0000000000 1 3 1195.4400000000 192.3345497108 55 100 703.3090909090 False False 618 384 852 775 579 823 790 373 654 501 681 808 379 874 588 861 855 688 1052 834 621 482 488 634 803 906 554 843 725 524 705 879 688 708 574 783 889 874 1004 708 740 818 809 777 611 562 545 382 718 724 567 794 823 822 629 5175 1200.0500000000 110 5175 57 54 1199.7100000000 1200.6600000000 0.9500000000 93 8537 1.0000000000 1 1 1200.0500000000 100.0000000000 54 100 180.9814814814 False False 212 204 179 219 143 148 153 290 208 217 87 263 196 188 196 161 134 165 106 187 232 208 167 219 149 215 189 238 176 165 166 192 122 199 200 174 139 148 153 205 202 261 108 158 199 151 285 104 128 163 191 168 172 171 5176 1232.7900000000 110 5176 53 50 1232.2900000000 1233.4100000000 1.1200000000 107 11916 1.0000000000 1 1 1232.7900000000 100.0000000000 50 100 290.7000000000 False False 111 171 227 277 217 326 133 239 320 602 294 79 193 159 322 1075 187 135 136 140 225 912 257 398 252 151 229 359 144 246 133 325 142 754 449 296 226 234 175 512 198 65 472 190 183 108 264 368 707 218 5177 1236.4700000000 110 5177 61 55 1235.7900000000 1237.4600000000 1.6700000000 108 10733 1.0000000000 1 1 1236.4700000000 100.0000000000 55 100 268.2545454545 False False 264 265 280 291 228 344 312 164 235 279 300 225 200 278 269 250 468 234 190 402 282 286 271 263 286 215 284 287 265 227 307 245 273 261 249 284 356 376 198 249 256 229 258 214 265 247 189 203 378 408 305 237 220 183 220 5178 1244.7100000000 110 5178 52 38 1243.9700000000 1245.4700000000 1.5000000000 111 14579 1.0000000000 1 1 1244.7100000000 100.0000000000 38 100 76.5000000000 False False 76 61 88 85 93 90 68 65 103 73 78 72 119 105 56 79 76 88 76 90 68 92 76 65 60 60 71 70 68 56 59 78 59 64 68 78 98 76 5179 1252.9900000000 110 5179 54 46 1252.1700000000 1253.8000000000 1.6300000000 114 4375 5.0000000000 1 1 1252.9900000000 100.0000000000 46 100 146.9565217391 False False 99 93 191 172 111 110 183 111 98 209 162 112 141 111 137 159 208 151 220 70 202 135 160 193 179 138 249 150 93 189 118 76 191 132 217 161 162 245 67 103 100 133 201 147 71 100 5180 1259.3400000000 110 5180 29 22 1258.8400000000 1259.8800000000 1.0400000000 118 6188 1.0000000000 1 1 1259.3400000000 100.0000000000 22 100 67.1363636363 False False 71 57 77 53 96 60 59 69 78 78 66 75 55 63 69 64 62 67 66 69 66 57 5181 1272.0700000000 110 5181 34 23 1271.7700000000 1272.6600000000 0.8900000000 121 3280 0.5000000000 2 4 1272.1100000000 124.3538227666 23 100 89.9130434782 False False 70 63 69 72 85 91 57 117 100 182 66 88 97 90 118 110 67 106 84 107 73 73 83 5182 1278.7500000000 110 5182 8 8 1278.4100000000 1279.0900000000 0.6800000000 125 9165 1.0000000000 1 1 1278.7500000000 100.0000000000 8 100 119.2500000000 False False 80 126 63 210 128 180 85 82 5183 1296.3200000000 110 5183 45 37 1295.6600000000 1297.0800000000 1.4200000000 130 1988 0.1034482758 28 58 1296.3200000000 2010.7713816711 37 100 608.3513513513 False False 271 630 2411 127 152 504 1437 239 163 337 103 2676 2821 391 514 244 869 275 270 147 1030 315 217 493 815 86 62 80 258 108 481 249 1599 1566 207 135 227 5184 1306.5100000000 110 5184 9 8 1306.0200000000 1307.0500000000 1.0300000000 134 11280 1.0000000000 1 1 1306.5100000000 100.0000000000 8 100 65.3750000000 False False 62 62 61 62 72 54 73 77 5185 1313.1200000000 110 5185 52 49 1312.6500000000 1313.8600000000 1.2100000000 137 10608 1.0000000000 1 1 1313.1200000000 100.0000000000 49 100 248.8367346938 False False 543 215 210 136 102 150 58 145 92 108 157 297 131 257 414 538 278 106 117 303 225 227 201 115 1128 201 173 118 462 242 147 229 111 228 156 198 161 96 81 103 564 140 66 1191 78 532 70 229 364 5186 1322.0600000000 110 5186 47 36 1321.1600000000 1322.7100000000 1.5500000000 142 13785 1.0000000000 1 1 1322.0600000000 100.0000000000 36 100 82.0000000000 False False 82 128 81 72 99 57 96 86 81 69 74 114 85 97 86 80 90 89 88 66 82 94 78 92 80 70 63 75 62 93 84 64 74 77 67 77 5187 1332.4300000000 110 5187 9 9 1331.7700000000 1332.5100000000 0.7400000000 146 7407 1.0000000000 1 1 1332.4300000000 100.0000000000 9 100 63.6666666666 False False 58 62 57 62 65 56 56 106 51 5188 1347.2600000000 110 5188 55 48 1346.6100000000 1347.8800000000 1.2700000000 153 6047 1.0000000000 1 1 1347.2600000000 100.0000000000 48 100 140.7291666666 False False 136 261 189 161 83 104 102 60 66 159 167 140 127 153 124 113 197 247 151 98 139 192 146 206 116 146 129 267 151 130 119 105 97 74 159 149 190 113 121 149 126 121 156 73 130 179 98 136 5189 1350.3000000000 110 5189 10 8 1349.8900000000 1350.5400000000 0.6500000000 154 4248 1.0000000000 2 2 1350.4400000000 100.0000000000 8 100 111.3750000000 False False 102 89 99 155 150 114 128 54 5190 1370.7500000000 110 5190 51 48 1370.1800000000 1371.3100000000 1.1300000000 162 5184 2.0000000000 1 1 1370.7500000000 100.0000000000 48 100 143.0833333333 False False 79 172 115 131 171 143 92 137 96 178 203 188 154 149 210 133 88 159 110 76 162 166 153 160 155 139 144 146 141 126 145 111 165 95 155 145 200 135 108 116 144 162 185 55 149 216 160 146 5191 1382.3600000000 110 5191 10 10 1382.0700000000 1382.8200000000 0.7500000000 167 12317 1.0000000000 1 1 1382.3600000000 100.0000000000 10 100 66.6000000000 False False 76 57 72 64 75 65 64 69 61 63 5192 1390.0700000000 110 5192 48 37 1388.9900000000 1390.9100000000 1.9200000000 171 11112 1.0000000000 1 1 1390.0700000000 100.0000000000 37 100 80.1351351351 False False 123 72 97 75 66 67 75 111 78 70 106 60 84 76 62 92 96 68 88 89 93 84 58 54 100 86 77 67 63 78 70 74 95 65 93 74 79 5193 1409.5600000000 110 5193 70 55 1408.7000000000 1410.2600000000 1.5600000000 181 14953 1.0000000000 1 1 1409.5600000000 100.0000000000 55 100 151.1272727272 False False 171 153 98 146 106 104 141 132 108 167 107 105 146 163 239 266 174 61 343 95 211 92 119 101 149 259 210 140 106 104 109 173 130 101 146 106 164 82 78 140 91 80 130 141 161 373 148 142 328 122 300 198 106 143 104 5194 1418.4700000000 110 5194 48 35 1417.6800000000 1419.1400000000 1.4600000000 187 13165 1.0000000000 1 1 1418.4700000000 100.0000000000 35 100 74.2571428571 False False 81 72 87 94 95 71 71 80 67 99 73 86 60 65 83 71 73 62 56 73 99 62 65 57 71 63 51 84 62 94 91 59 78 77 67 5195 1452.0100000000 110 5195 58 49 1451.4100000000 1452.6200000000 1.2100000000 201 6626 1.0000000000 1 1 1452.0100000000 100.0000000000 49 100 83.0204081632 False False 86 90 91 77 80 78 71 61 90 74 70 93 70 86 92 81 89 75 107 77 81 87 105 66 76 82 99 79 82 81 87 72 99 90 79 71 76 68 88 108 92 78 61 102 68 90 102 78 83 5196 1455.5300000000 110 5196 58 47 1455.0500000000 1456.0900000000 1.0400000000 202 4908 1.0000000000 1 1 1455.5300000000 100.0000000000 47 100 94.9574468085 False False 75 108 128 79 89 102 99 77 115 92 68 86 104 83 97 76 81 90 63 94 101 94 111 95 107 112 91 98 100 121 77 82 151 93 86 93 93 63 103 97 94 98 110 118 100 92 77 5197 1463.0700000000 110 5197 47 40 1462.5900000000 1463.5100000000 0.9200000000 206 1060 2.0000000000 1 1 1463.0700000000 100.0000000000 40 100 102.3500000000 False False 142 100 115 95 110 85 65 137 134 66 118 94 68 212 106 143 151 108 179 85 92 165 52 75 84 113 73 67 78 87 64 78 86 161 91 87 123 82 51 72 5198 1476.3400000000 110 5198 16 10 1475.8300000000 1476.7500000000 0.9200000000 211 644 3.1428571428 5 7 1475.9700000000 117.8335306048 10 100 134.7000000000 False False 190 79 185 185 60 160 68 155 131 134 5199 1500.0000000000 110 5199 55 55 1499.7800000000 1500.2400000000 0.4600000000 221 4650 16.0000000000 1 1 1500.0000000000 100.0000000000 55 100 1015.7818181818 False False 912 1143 1098 1074 1007 922 940 791 972 904 1008 1108 817 1079 970 1101 1142 1077 1157 1126 957 1089 1012 1055 1058 1113 1178 1089 1107 818 914 1068 1001 1065 990 979 1036 1122 1047 962 1071 1015 943 1105 1092 745 934 914 1085 1098 1020 1003 1001 966 868 5200 1521.9600000000 110 5200 57 53 1521.5100000000 1522.6500000000 1.1400000000 232 10477 1.0000000000 1 1 1521.9600000000 100.0000000000 53 100 341.3207547169 False False 252 566 220 453 335 387 334 70 353 291 405 389 81 335 418 391 539 443 54 272 290 310 201 480 313 449 400 320 340 413 358 339 222 395 269 551 332 387 374 422 325 382 389 121 415 65 411 382 327 369 396 465 290 5201 1527.8600000000 110 5201 42 40 1527.4100000000 1528.3800000000 0.9700000000 234 4171 3.0000000000 2 2 1527.8000000000 100.0000000000 40 100 187.1250000000 False False 82 90 255 220 121 134 219 343 131 182 285 447 67 135 70 278 204 279 145 172 93 237 113 237 67 171 103 233 290 143 211 340 205 171 58 85 162 207 379 121 5202 1546.3500000000 110 5202 17 13 1545.6200000000 1547.0200000000 1.4000000000 245 13136 1.0000000000 1 1 1546.3500000000 100.0000000000 13 100 91.6153846153 False False 114 74 100 118 79 55 137 86 90 103 93 51 91 5203 1552.9000000000 110 5203 20 17 1551.9600000000 1553.4500000000 1.4900000000 248 5775 1.0000000000 1 1 1552.9000000000 100.0000000000 17 100 69.8823529411 False False 58 102 78 55 65 61 75 65 65 71 60 60 77 63 71 77 85 5204 1562.5300000000 110 5204 63 50 1561.7300000000 1563.2900000000 1.5600000000 253 10092 1.0000000000 1 1 1562.5300000000 100.0000000000 50 100 150.7800000000 False False 155 154 140 141 155 153 68 169 133 191 162 80 140 153 166 195 177 146 164 164 173 145 157 204 143 104 147 192 138 140 166 147 168 162 114 157 119 171 187 144 185 154 130 160 140 163 129 135 174 85 5205 1570.5700000000 110 5205 11 11 1570.2800000000 1571.0100000000 0.7300000000 256 8831 1.0000000000 1 1 1570.5700000000 100.0000000000 11 100 69.7272727272 False False 65 68 70 100 57 65 66 61 73 75 67 5206 1583.4700000000 110 5206 28 27 1582.9700000000 1583.8900000000 0.9200000000 262 2558 1.1428571428 2 7 1583.4700000000 288.5489497878 27 100 252.5555555555 False False 244 512 233 289 331 88 63 137 299 437 526 353 278 343 345 80 284 110 326 53 109 194 98 349 228 341 169 5207 1593.8300000000 110 5207 62 44 1593.1800000000 1595.0100000000 1.8300000000 269 11021 1.0000000000 1 1 1593.8300000000 100.0000000000 44 100 105.8181818181 False False 77 75 98 83 100 162 70 79 128 115 127 237 97 84 176 71 69 57 90 143 125 130 79 88 104 135 102 77 71 128 120 85 71 73 73 67 72 103 149 158 187 68 99 154 5208 1599.5700000000 110 5208 17 13 1598.9200000000 1600.5500000000 1.6300000000 272 14823 1.0000000000 1 1 1599.5700000000 100.0000000000 13 100 68.3076923076 False False 68 64 62 72 64 66 61 73 75 74 61 76 72 5209 1612.1800000000 110 5209 44 42 1611.6200000000 1612.5900000000 0.9700000000 276 345 0.2592592592 2 27 1612.3000000000 325.2152363854 42 100 156.4761904761 False False 179 127 67 177 201 152 136 125 162 134 316 89 120 343 72 69 184 239 54 150 148 96 128 193 67 75 155 526 189 87 127 118 119 79 81 192 289 239 114 238 102 114 5210 1616.6100000000 110 5210 51 51 1616.4100000000 1616.7200000000 0.3100000000 277 4095 0.7777777777 1 9 1616.6400000000 2809.1598092412 51 100 3134.3333333333 False False 4558 5826 3509 3089 3114 3284 3861 3820 2254 1841 4487 453 4090 4010 2125 1029 4234 227 5023 4470 3859 4301 2355 4724 2948 3328 2521 3717 2999 4913 2396 3422 3636 5563 2021 1546 2257 4273 2875 3122 1392 4551 927 56 4015 3641 3564 3497 2745 1275 2108 5211 1622.7800000000 110 5211 9 8 1622.6200000000 1623.2400000000 0.6200000000 279 4576 1.0000000000 1 1 1622.7800000000 100.0000000000 8 100 75.3750000000 False False 87 87 69 62 64 72 89 73 5212 1644.7600000000 110 5212 32 28 1644.2400000000 1645.3400000000 1.1000000000 289 818 0.2727272727 10 11 1644.8600000000 105.7446474521 28 100 85.0000000000 False False 71 106 78 65 92 70 62 73 71 121 70 69 93 127 107 57 110 104 56 81 74 60 104 60 132 68 83 116 5213 1665.1800000000 110 5213 46 40 1664.8300000000 1665.7100000000 0.8800000000 296 2438 2.0000000000 1 1 1665.1800000000 100.0000000000 40 100 122.6750000000 False False 235 88 128 120 98 99 75 140 91 93 130 101 119 194 87 90 87 72 192 187 86 132 170 59 160 186 156 109 108 91 119 107 69 142 184 100 104 173 154 72 5214 1695.1000000000 110 5214 50 47 1694.6600000000 1695.5900000000 0.9300000000 312 12179 1.0000000000 1 1 1695.1000000000 100.0000000000 47 100 140.6808510638 False False 179 217 130 121 134 137 170 146 120 84 220 175 167 86 75 150 210 169 169 201 106 176 144 139 110 158 136 207 97 157 151 221 100 92 165 103 131 67 143 77 175 160 136 142 105 60 94 5215 1705.2200000000 110 5215 15 13 1704.9300000000 1705.7700000000 0.8400000000 318 10337 1.0000000000 1 1 1705.2200000000 100.0000000000 13 100 69.8461538461 False False 76 73 68 62 67 71 85 63 66 56 81 85 55 5216 1742.2000000000 110 5216 47 41 1741.5800000000 1742.7400000000 1.1600000000 332 14215 1.0000000000 1 1 1742.2000000000 100.0000000000 41 100 134.0243902439 False False 140 215 137 106 111 59 106 135 175 200 146 133 98 153 84 93 156 183 223 127 115 161 92 185 61 79 245 136 138 119 124 56 140 136 183 128 115 141 110 83 168 5217 1745.6200000000 110 5217 27 22 1745.1400000000 1746.2100000000 1.0700000000 333 2231 2.0000000000 1 1 1745.6200000000 100.0000000000 22 100 91.6363636363 False False 69 67 102 108 115 69 59 207 60 119 70 70 101 78 114 116 64 111 64 74 105 74 881c34a3-a245-4cea-91cf-2174e1833943 D176099 A176024 101 True False False 1 5218 1756.4600000000 110 5218 52 48 1755.8000000000 1756.9400000000 1.1400000000 337 4559 0.2307692307 8 13 1756.5400000000 549.0951548581 48 100 281.6041666666 False False 389 542 357 235 323 232 395 288 184 151 396 343 316 175 89 322 672 364 360 332 134 287 177 329 281 319 221 406 211 311 288 410 169 70 208 283 202 316 144 402 86 308 309 318 313 211 94 245 5219 1765.3500000000 110 5219 9 8 1765.2200000000 1765.8300000000 0.6100000000 339 10151 1.0000000000 1 1 1765.3500000000 100.0000000000 8 100 67.1250000000 False False 68 59 72 56 62 74 58 88 5220 1775.2200000000 110 5220 63 45 1774.2400000000 1775.7200000000 1.4800000000 340 8916 1.0000000000 1 1 1775.2200000000 100.0000000000 45 100 129.7333333333 False False 153 195 105 174 141 109 197 115 68 174 112 96 81 71 75 184 160 99 280 81 103 235 206 126 166 209 94 137 174 121 83 144 105 104 81 153 108 125 60 91 87 157 107 80 112 5221 1790.0200000000 110 5221 29 22 1789.0400000000 1791.2300000000 2.1900000000 345 12835 1.0000000000 1 1 1790.0200000000 100.0000000000 22 100 72.3181818181 False False 93 88 61 77 61 62 74 60 74 152 61 77 66 70 91 63 60 51 53 56 67 74 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- Alkane M000539 101 n- C18H38 InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 593-45-3 ChEBI:32926 C19641 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- A180008 101 C18H38 593-45-3 True False False 1 5222 1800.0000000000 110 5222 55 55 1799.8200000000 1800.1500000000 0.3300000000 347 5030 1.0000000000 20 23 1800.0000000000 193.2311996983 55 100 2606.9454545454 False False 2596 2593 2569 2908 2300 2549 2651 1988 2805 2538 2344 2483 1941 2839 2237 2941 2763 2650 2628 2867 2699 2628 2803 2612 2861 2790 2834 2796 2656 2315 2348 2727 3132 2848 2451 2527 2971 2561 2670 2455 3014 2906 2739 2450 2669 2344 2210 2276 2645 2651 2650 2554 2711 2530 2159 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 5223 1811.5800000000 110 5223 48 48 1811.2900000000 1812.4500000000 1.1600000000 348 162 0.9237288135 117 118 1811.6000000000 112.8714376047 48 100 887.7500000000 False False 854 846 842 829 844 821 847 856 1002 1010 868 838 878 848 1310 878 855 873 870 879 1205 884 1046 902 765 776 839 813 791 821 806 862 1115 834 842 867 745 862 1132 833 896 849 850 865 867 996 967 734 5224 1815.5200000000 110 5224 43 41 1813.5800000000 1816.7600000000 3.1800000000 348 242 14.0000000000 1 1 1815.5200000000 100.0000000000 41 100 599.3414634146 False False 673 121 691 585 642 482 693 837 727 699 560 715 249 810 755 814 831 781 669 705 674 653 707 238 724 606 593 536 661 260 232 608 323 663 722 688 687 699 557 561 142 5225 1822.4300000000 110 5225 51 35 1821.7600000000 1823.3900000000 1.6300000000 350 6471 1.0000000000 1 1 1822.4300000000 100.0000000000 35 100 80.7142857142 False False 71 125 71 72 89 79 72 90 91 67 59 79 103 113 75 63 89 54 90 59 84 89 80 81 82 57 82 90 77 55 88 94 87 88 80 5226 1839.7900000000 110 5226 52 47 1839.2200000000 1840.3200000000 1.1000000000 358 1917 11.3333333333 3 3 1839.8200000000 100.0000000000 47 100 267.8510638297 False False 190 265 225 270 328 265 285 108 263 397 272 336 280 235 305 282 262 270 196 233 331 380 509 191 259 301 304 244 294 281 132 189 212 295 347 331 216 159 300 159 335 389 63 329 369 163 240 5227 1846.7400000000 110 5227 61 42 1846.1700000000 1847.7200000000 1.5500000000 361 9095 1.0000000000 1 1 1846.7400000000 100.0000000000 42 100 88.9761904761 False False 145 187 90 67 76 92 97 77 71 61 136 86 97 97 102 73 78 92 100 74 106 64 62 137 64 83 97 123 75 84 87 63 71 63 106 125 76 86 72 70 64 61 5228 1858.4200000000 110 5228 51 47 1857.8300000000 1859.0500000000 1.2200000000 365 7647 1.0000000000 1 1 1858.4200000000 100.0000000000 47 100 267.2127659574 False False 231 530 199 284 222 171 245 198 186 375 122 126 202 311 278 228 621 188 205 154 416 222 392 301 220 210 326 221 345 381 238 349 177 399 296 309 139 245 347 189 390 250 149 111 399 211 251 5229 1874.6800000000 110 5229 61 46 1874.1100000000 1875.7600000000 1.6500000000 372 749 1.5000000000 1 4 1874.8500000000 357.3943511272 46 100 137.4782608695 False False 201 396 195 77 78 119 70 140 56 76 68 100 137 71 119 655 414 96 76 107 72 105 187 65 115 154 328 165 91 185 121 80 95 108 88 66 95 93 75 145 60 181 83 123 107 86 5230 1882.2900000000 110 5230 62 53 1881.5200000000 1882.8000000000 1.2800000000 373 10862 1.0000000000 1 1 1882.2900000000 100.0000000000 53 100 136.9056603773 False False 131 143 85 224 129 111 90 105 78 170 124 107 197 105 200 244 138 102 168 147 78 89 79 111 199 184 268 82 171 121 194 158 140 100 114 264 109 80 140 142 181 78 117 136 182 126 116 116 114 96 108 87 178 5231 1886.9800000000 110 5231 30 20 1886.2900000000 1887.7200000000 1.4300000000 375 14552 1.0000000000 1 1 1886.9800000000 100.0000000000 20 100 77.6500000000 False False 71 154 64 63 72 71 71 83 87 79 86 70 78 79 81 79 63 85 59 58 5232 1900.0700000000 110 5232 55 55 1899.8000000000 1900.3000000000 0.5000000000 382 5281 11.0000000000 1 1 1900.0700000000 100.0000000000 55 100 3611.0545454545 False False 3550 4236 3524 4407 3413 3711 3386 2340 4105 2769 3084 3958 2094 3703 2783 3597 3659 3935 3759 3786 3241 3876 3818 3645 3719 3802 4048 4573 3847 3129 3157 4201 3929 4313 3832 3980 3919 3567 3631 4053 4271 4084 3619 3026 4096 2598 2830 2627 3840 3750 3299 3570 4384 3380 3155 5233 1908.2200000000 110 5233 20 17 1907.9200000000 1908.8700000000 0.9500000000 385 6535 1.0000000000 1 2 1908.0600000000 100.0000000000 17 100 84.1176470588 False False 90 62 74 233 72 76 61 89 73 87 64 86 63 81 71 78 70 5234 1916.3400000000 110 5234 20 16 1915.5300000000 1916.9400000000 1.4100000000 387 2748 2.6666666666 5 6 1916.3200000000 201.4487135961 16 100 195.8125000000 False False 330 717 131 108 65 79 258 117 117 105 98 250 341 91 88 238 5235 1929.7100000000 110 5235 65 45 1928.9000000000 1930.9500000000 2.0500000000 391 8420 1.0000000000 1 1 1929.7100000000 100.0000000000 45 100 89.0222222222 False False 79 88 76 68 91 81 67 69 65 119 94 79 77 93 80 89 70 76 73 132 96 69 106 112 66 84 101 92 97 87 96 80 78 121 91 107 89 71 91 82 128 109 117 76 94 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 5236 1939.9200000000 110 5236 49 48 1939.1700000000 1940.7700000000 1.6000000000 397 1378 0.7956204379 135 137 1939.9200000000 122.5241973709 48 100 611.0208333333 False False 707 1014 489 472 640 598 817 817 319 217 657 573 858 489 205 1089 610 960 975 1282 228 985 322 603 761 869 405 1059 495 730 460 681 166 414 511 814 493 781 172 885 169 561 656 620 668 374 156 503 5237 1952.6800000000 110 5237 58 48 1951.9200000000 1953.1700000000 1.2500000000 400 10994 1.0000000000 1 1 1952.6800000000 100.0000000000 48 100 229.7916666666 False False 64 216 167 213 207 156 137 139 717 526 119 129 165 260 316 178 93 106 97 822 407 126 385 202 291 189 232 94 323 94 184 56 274 415 290 108 255 126 278 152 225 238 164 148 145 343 208 251 5238 1963.4600000000 110 5238 35 28 1962.8800000000 1964.2300000000 1.3500000000 403 9563 0.6666666666 1 3 1963.4600000000 311.3970902920 28 100 193.2857142857 False False 60 65 67 84 219 733 84 89 392 94 150 519 158 74 63 175 86 438 185 129 116 402 342 91 62 112 365 58 5239 1997.3900000000 110 5239 52 38 1996.4300000000 1998.1000000000 1.6700000000 413 503 1.5000000000 1 2 1997.4200000000 107.7100841328 38 100 95.5526315789 False False 178 160 61 73 90 113 85 81 96 86 68 71 196 84 78 66 164 94 138 63 100 54 124 72 101 81 85 89 61 91 97 98 58 113 135 87 75 65 5240 2027.9200000000 110 5240 63 51 2027.1000000000 2028.8800000000 1.7800000000 423 7353 1.0000000000 1 1 2027.9200000000 100.0000000000 51 100 114.4313725490 False False 104 86 70 204 90 94 119 79 82 79 143 76 162 110 157 179 99 97 124 169 74 65 175 170 200 77 114 91 176 129 93 61 104 205 141 109 94 139 76 90 65 53 167 133 110 122 67 54 76 121 162 5241 2044.3800000000 110 5241 17 12 2043.1700000000 2044.8600000000 1.6900000000 429 3735 1.6666666666 3 3 2044.3100000000 100.0000000000 12 100 73.0833333333 False False 82 72 73 70 62 154 76 61 58 62 56 51 5242 2070.8000000000 110 5242 59 42 2069.7400000000 2071.5700000000 1.8300000000 438 9216 1.0000000000 1 1 2070.8000000000 100.0000000000 42 100 87.2142857142 False False 77 187 73 82 91 59 71 97 85 63 66 83 105 57 95 93 100 94 117 105 96 100 99 87 106 72 85 75 85 74 65 84 70 59 75 102 103 91 83 77 71 104 5243 2078.5000000000 110 5243 48 48 2077.8000000000 2078.9500000000 1.1500000000 441 4029 85.0000000000 1 1 2078.5000000000 100.0000000000 48 100 477.1250000000 False False 305 568 286 460 444 515 553 515 468 412 464 534 594 463 389 721 257 685 610 643 344 603 463 583 591 564 431 649 519 329 390 201 318 460 495 557 588 531 432 709 274 534 437 280 450 467 311 506 565ff3af-8afa-4ee9-9fc4-6b119784a5bb Uric acid Purine M000699 101 C5H4N4O3 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 69-93-2 ChEBI:17775 C00366 urate 18c9bf1b-a685-4b88-bab4-8661b23bf501 Uric acid (4TMS) A211006 101 C17H36N4O3Si4 True False False 1 5244 2089.6900000000 110 5244 47 35 2088.7700000000 2090.4700000000 1.7000000000 445 859 0.0952380952 42 63 2089.1400000000 197.0795173153 35 100 86.8000000000 False False 129 213 74 99 85 86 92 54 67 57 83 74 87 108 74 173 62 92 67 88 105 86 61 89 67 63 74 89 77 76 66 70 96 82 73 5245 2136.7800000000 110 5245 46 46 2136.3300000000 2137.1800000000 0.8500000000 457 1628 31.0000000000 1 1 2136.7800000000 100.0000000000 46 100 1376.1521739130 False False 1565 938 1408 1562 1567 1586 1352 1503 1363 1496 1435 1319 1481 1514 1178 1245 1420 1197 1263 1532 1225 1413 1333 1390 1376 1170 1277 1436 1222 1525 1516 1256 1451 1504 1351 1468 1355 1317 1253 1003 1618 1299 1366 1412 1517 1326 5246 2163.0400000000 110 5246 48 42 2162.1200000000 2163.5600000000 1.4400000000 465 14630 1.0000000000 1 1 2163.0400000000 100.0000000000 42 100 96.5476190476 False False 103 73 118 72 78 64 56 62 100 155 69 140 192 74 88 101 103 85 63 177 142 173 66 94 66 102 98 63 94 184 96 63 65 102 84 68 107 80 62 85 67 121 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 5247 2200.0000000000 110 5247 55 55 2199.7800000000 2200.2700000000 0.4900000000 475 2785 0.9333333333 24 45 2200.0000000000 709.3379253742 55 100 4011.5454545454 False False 4138 3850 4207 4562 3564 4362 4050 2645 4156 3690 4020 4182 2538 4208 3322 4692 4204 4066 3883 4496 4029 4043 4242 4278 4412 4478 4582 4813 4276 3731 3483 4354 4656 4346 3745 4445 4672 4156 4316 3710 4172 4386 4147 3913 3845 3150 3040 3035 3953 3954 3939 3815 4373 3977 3334 5248 2242.5100000000 110 5248 77 49 2240.2100000000 2243.9500000000 3.7400000000 483 6621 1.0000000000 1 1 2242.5100000000 100.0000000000 49 100 109.7142857142 False False 132 182 106 134 87 108 125 85 122 89 124 82 80 123 111 147 151 117 117 188 98 86 110 133 100 74 153 101 85 81 118 71 73 111 112 153 121 117 99 83 72 105 65 105 106 116 126 107 85 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 5249 2278.2400000000 110 5249 49 49 2277.5600000000 2278.8500000000 1.2900000000 492 1494 0.8173913043 39 115 2278.2100000000 1676.3256789903 49 100 9894.8163265306 False False 8726 9577 10269 10069 10800 9730 10793 10368 9862 9912 11816 10768 10915 9949 8789 11167 10805 11327 11096 10948 9205 11241 10492 11593 9704 10394 10580 11358 10316 7732 10874 8439 8293 10843 10007 10710 11213 10828 8457 11030 6330 76 9990 10796 7595 10690 10053 8258 10063 5250 2283.9400000000 110 5250 50 47 2282.9500000000 2284.5700000000 1.6200000000 493 8727 1.0000000000 1 1 2283.9400000000 100.0000000000 47 100 155.0212765957 False False 136 159 135 183 212 219 203 125 151 180 155 148 134 119 151 153 198 162 227 119 165 145 198 103 176 145 138 186 111 139 114 127 157 149 155 175 145 125 174 92 149 178 118 164 213 109 167 5251 2304.4500000000 110 5251 33 29 2303.4400000000 2305.1400000000 1.7000000000 501 12611 1.0000000000 1 1 2304.4500000000 100.0000000000 29 100 90.1724137931 False False 63 158 71 70 64 122 101 166 75 81 64 63 118 99 140 62 132 78 75 148 75 74 86 58 78 55 103 61 75 5252 2443.5800000000 110 5252 18 15 2442.7000000000 2444.2100000000 1.5100000000 536 10592 1.0000000000 1 1 2443.5800000000 100.0000000000 15 100 79.2666666666 False False 131 56 70 80 85 83 64 85 62 87 70 119 72 64 61 5253 2616.6300000000 110 5253 47 47 2616.0500000000 2617.0900000000 1.0400000000 569 1202 31.0000000000 1 1 2616.6300000000 100.0000000000 47 100 1673.6170212766 False False 1758 1551 1733 1566 1600 1573 1625 1645 1851 1757 1516 1738 1694 1575 1962 1611 1635 1613 1612 1712 1940 1605 1838 1655 1531 1573 1615 1688 1906 1622 1505 1726 1898 1892 1402 1679 1463 1689 1809 1657 1534 1773 1706 1849 1455 1894 1429 5254 2620.2100000000 110 5254 27 25 2619.1600000000 2620.9600000000 1.8000000000 569 1300 2.0000000000 1 1 2620.2100000000 100.0000000000 25 100 915.4400000000 False False 99 1170 615 458 1183 1205 1026 916 626 1484 188 1236 789 1264 559 1479 1210 1208 1224 1169 861 830 348 1513 226 5255 2621.6200000000 110 5255 18 17 2621.3400000000 2622.7600000000 1.4200000000 569 1110 0.8181818181 40 44 2621.6300000000 168.3474275700 17 100 1277.2352941176 False False 561 1296 1383 1338 1437 1350 1219 1541 1322 1401 988 1310 1232 1334 1432 1307 1262 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- Alkane M000563 101 n- C28H58 InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 630-02-4 ChEBI:32943 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- A280001 101 C28H58 630-02-4 True False False 1 5256 2800.0000000000 110 5256 55 55 2799.7300000000 2800.4300000000 0.7000000000 617 4134 0.8214285714 20 28 2800.0000000000 191.7204591967 55 100 1941.9818181818 False False 2222 1833 2183 2018 1617 2144 1598 1127 2414 2185 2030 1718 1116 2411 1667 2275 2356 1727 2411 1695 1590 2134 1979 1874 2220 2239 2074 2052 2353 1718 1526 2114 2171 1699 1980 1847 2237 2093 2169 1760 2084 2301 2218 1821 1684 2087 1554 1297 1687 1787 1666 2102 2286 2106 1553 5257 2821.9600000000 110 5257 15 11 2821.6200000000 2823.0400000000 1.4200000000 623 9552 1.0000000000 1 1 2821.9600000000 100.0000000000 11 100 82.0909090909 False False 65 109 69 100 95 102 74 57 59 110 63 5258 3200.0800000000 110 5258 54 54 3199.5700000000 3200.5200000000 0.9500000000 712 5157 2.5000000000 1 2 3200.0400000000 150.0210707097 54 100 570.7962962962 False False 696 360 936 509 427 869 392 140 772 896 426 304 218 645 276 683 667 308 782 436 327 793 850 390 933 574 588 666 953 244 381 758 677 341 389 718 629 1180 360 654 660 945 465 309 817 315 196 348 348 291 1021 694 924 343 5259 3600.0000000000 110 5259 64 37 3597.8100000000 3601.5700000000 3.7600000000 805 11912 1.0000000000 1 1 3600.0000000000 100.0000000000 37 100 87.0270270270 False False 83 87 83 85 100 138 99 81 93 74 121 65 104 72 88 119 60 62 85 66 102 67 70 88 94 64 79 53 130 65 51 96 100 63 159 104 70 8ef7219c-682b-48f8-8a33-5852d4de56bd Carbodiimide Imide M000836 101 no CH2N2 InChI=1S/CH2N2/c2-1-3/h2-3H 420-04-2 ChEBI:291091 C01566 23ea8fef-5292-43be-9987-0cf3182afcba Carbodiimide (2TMS) A100005 101 C7H18N2Si2 1000-70-0 True False False 1 5260 959.7200000000 111 5260 55 55 959.3900000000 960.5500000000 1.1600000000 3 4585 1.0000000000 5 8 959.6900000000 270.0806964070 55 100 957.6000000000 False False 2416 4629 9215 655 581 442 413 191 541 315 406 567 173 578 238 558 426 590 592 276 427 5933 702 544 568 600 675 690 815 597 543 602 681 650 1666 601 2677 427 479 615 589 553 510 577 667 328 448 166 365 346 1959 541 496 471 358 5261 974.2900000000 111 5261 55 49 973.7300000000 975.3000000000 1.5700000000 9 13688 1.0000000000 1 1 974.2900000000 100.0000000000 49 100 131.3673469387 False False 135 110 135 157 75 139 165 174 119 132 137 110 142 123 166 116 198 148 141 171 141 105 98 97 152 145 106 163 133 140 153 84 53 176 188 135 154 177 145 115 115 99 101 57 134 169 134 106 69 5262 995.6100000000 111 5262 57 51 994.8700000000 996.2600000000 1.3900000000 16 7032 1.0000000000 1 1 995.6100000000 100.0000000000 51 100 121.8235294117 False False 145 115 85 129 169 107 64 120 149 118 110 123 86 153 119 118 56 165 89 109 151 143 128 101 114 168 130 132 107 100 152 173 119 141 82 136 68 135 148 155 120 141 133 163 62 120 82 107 112 138 123 5263 1000.1200000000 111 5263 37 33 999.6500000000 1000.6400000000 0.9900000000 17 5339 1.0000000000 1 1 1000.1200000000 100.0000000000 33 100 79.4242424242 False False 93 62 125 63 101 85 119 74 86 78 90 66 61 55 90 101 59 76 72 78 55 77 61 54 63 80 66 125 126 103 61 55 61 5264 1024.5400000000 111 5264 14 13 1023.8800000000 1025.1500000000 1.2700000000 27 10274 1.0000000000 1 1 1024.5400000000 100.0000000000 13 100 108.0000000000 False False 65 72 89 254 69 65 244 93 66 186 61 71 69 5265 1031.4500000000 111 5265 48 43 1030.9400000000 1032.2200000000 1.2800000000 29 8825 1.0000000000 2 2 1031.4500000000 100.0000000000 43 100 109.0465116279 False False 63 134 149 117 65 111 57 149 139 124 61 140 122 85 111 101 64 169 133 138 108 111 86 143 121 138 89 76 78 58 94 137 111 155 107 105 107 112 98 120 140 83 80 5266 1053.6400000000 111 5266 52 42 1052.6400000000 1055.3100000000 2.6700000000 37 12649 1.0000000000 1 1 1053.6400000000 100.0000000000 42 100 89.8333333333 False False 98 93 91 111 83 122 132 88 100 65 71 90 118 81 83 87 97 83 97 55 78 98 67 98 91 85 124 95 87 80 102 106 93 58 68 83 72 75 78 110 102 78 5267 1069.4600000000 111 5267 11 7 1069.2100000000 1070.3900000000 1.1800000000 42 11278 1.0000000000 1 1 1069.4600000000 100.0000000000 7 100 65.8571428571 False False 60 57 56 60 82 65 81 5268 1086.3800000000 111 5268 9 7 1086.0100000000 1086.8200000000 0.8100000000 48 14348 1.0000000000 1 1 1086.3800000000 100.0000000000 7 100 76.7142857142 False False 99 83 82 60 65 61 87 5269 1117.3900000000 111 5269 39 29 1116.4600000000 1118.1200000000 1.6600000000 63 13043 1.0000000000 1 1 1117.3900000000 100.0000000000 29 100 80.1724137931 False False 106 114 95 87 72 87 70 72 127 66 68 68 66 105 70 60 62 145 53 58 122 57 71 72 58 100 70 66 58 5270 1131.8400000000 111 5270 14 13 1131.4500000000 1132.6000000000 1.1500000000 70 1863 0.5000000000 3 4 1131.7800000000 111.6268130774 13 100 76.4615384615 False False 60 57 161 61 68 60 79 57 73 95 59 76 88 5271 1140.4000000000 111 5271 55 39 1139.3900000000 1141.6500000000 2.2600000000 71 1839 1.0000000000 1 1 1140.4000000000 100.0000000000 39 100 81.0769230769 False False 63 71 95 81 102 94 55 92 97 79 68 106 73 79 84 104 105 109 64 62 72 101 81 82 65 79 60 87 106 79 63 69 68 81 78 88 87 68 65 5272 1146.3600000000 111 5272 55 54 1145.4900000000 1147.3700000000 1.8800000000 72 9588 1.0000000000 2 2 1146.3500000000 100.0000000000 54 100 485.0555555555 False False 540 406 601 456 451 350 647 477 479 446 469 538 577 524 568 483 475 528 320 562 487 479 410 434 618 569 616 468 438 380 568 499 443 399 552 557 494 426 439 517 473 438 466 399 378 665 699 435 329 432 400 520 437 432 5273 1178.5200000000 111 5273 41 36 1177.6400000000 1179.3100000000 1.6700000000 86 3785 1.0000000000 2 2 1178.5300000000 104.0804627750 36 100 219.0277777777 False False 394 200 195 185 66 150 310 63 192 109 114 101 207 365 450 334 577 422 76 199 202 278 409 74 251 104 303 132 251 134 332 268 108 66 173 91 5274 1200.0000000000 111 5274 55 55 1199.7700000000 1200.1600000000 0.3900000000 93 4642 4.0000000000 1 1 1200.0000000000 100.0000000000 55 100 1066.2363636363 False False 1180 1025 1035 1208 1034 1003 884 1201 1120 1091 1013 890 1153 1118 1044 1195 855 1085 1219 754 1164 1116 1082 1124 1187 1087 1187 1065 1091 994 1032 1164 1096 1096 1121 1096 1047 851 1066 1105 1176 1052 1186 1037 1040 997 1132 1186 724 822 1127 1139 1095 1069 983 5275 1253.1300000000 111 5275 18 18 1252.5600000000 1253.5000000000 0.9400000000 114 10789 1.0000000000 1 1 1253.1300000000 100.0000000000 18 100 74.6666666666 False False 74 87 75 53 88 65 87 54 68 68 78 116 70 67 55 53 86 100 5276 1259.6700000000 111 5276 67 47 1258.7800000000 1260.5500000000 1.7700000000 118 14474 1.0000000000 1 1 1259.6700000000 100.0000000000 47 100 81.5744680851 False False 67 86 77 84 85 84 86 97 72 88 64 69 90 77 97 75 70 71 59 70 66 89 169 82 90 94 87 99 70 81 81 83 78 79 86 88 87 66 75 76 80 94 54 95 64 72 81 5277 1272.8400000000 111 5277 12 9 1272.1200000000 1273.3700000000 1.2500000000 121 7055 1.0000000000 1 1 1272.8400000000 100.0000000000 9 100 63.4444444444 False False 75 62 56 57 71 53 79 60 58 5278 1295.7500000000 111 5278 63 52 1294.8900000000 1296.9100000000 2.0200000000 130 5377 1.0000000000 1 1 1295.7500000000 100.0000000000 52 100 367.5384615384 False False 248 178 1799 172 200 435 1103 90 264 55 204 98 70 295 59 173 2067 110 2117 71 285 424 145 636 70 303 114 238 157 636 119 202 92 141 267 767 88 98 163 216 66 395 93 236 102 105 1218 1198 249 172 82 227 5279 1300.0500000000 111 5279 29 23 1299.4400000000 1301.0400000000 1.6000000000 132 4595 1.0000000000 2 2 1300.0300000000 100.0000000000 23 100 89.9565217391 False False 82 64 126 75 57 88 144 84 136 58 83 72 97 137 87 70 72 103 106 70 90 106 62 5280 1309.3500000000 111 5280 19 18 1309.1000000000 1309.9000000000 0.8000000000 136 5457 1.0000000000 2 2 1309.2400000000 100.0000000000 18 100 81.2222222222 False False 76 78 147 56 98 51 58 64 136 80 64 63 67 88 113 68 99 56 5281 1318.7000000000 111 5281 39 31 1318.1700000000 1319.2900000000 1.1200000000 140 12572 1.0000000000 1 1 1318.7000000000 100.0000000000 31 100 102.9032258064 False False 129 163 88 67 170 104 68 113 61 69 115 132 72 72 133 81 108 54 143 109 156 98 81 236 88 56 77 88 103 75 81 5282 1322.2000000000 111 5282 16 15 1321.6100000000 1322.5100000000 0.9000000000 142 11350 1.0000000000 1 1 1322.2000000000 100.0000000000 15 100 67.4000000000 False False 93 72 61 69 58 72 65 82 57 56 62 64 69 68 63 5283 1335.9500000000 111 5283 52 34 1335.1700000000 1336.4700000000 1.3000000000 147 14269 1.0000000000 1 1 1335.9500000000 100.0000000000 34 100 75.9117647058 False False 106 75 75 69 70 75 94 79 67 81 71 66 58 73 69 73 89 87 62 65 79 77 65 68 67 77 99 101 76 73 99 76 58 62 5284 1344.9000000000 111 5284 8 8 1344.6800000000 1345.2900000000 0.6100000000 153 3512 1.0000000000 3 3 1345.1300000000 100.0000000000 8 100 71.7500000000 False False 56 91 83 52 54 80 99 59 5285 1350.2700000000 111 5285 11 10 1350.1600000000 1350.5700000000 0.4100000000 154 4227 1.0000000000 9 9 1350.0000000000 100.0000000000 10 100 90.7000000000 False False 64 88 139 146 59 63 63 117 104 64 5286 1368.3700000000 111 5286 19 13 1368.0300000000 1368.6400000000 0.6100000000 161 2868 1.5000000000 1 2 1368.4600000000 100.0000000000 13 100 108.2307692307 False False 104 60 87 96 178 194 69 80 62 91 60 177 149 5287 1370.6800000000 111 5287 21 17 1370.2800000000 1371.1500000000 0.8700000000 162 9468 1.0000000000 1 1 1370.6800000000 100.0000000000 17 100 88.4117647058 False False 102 58 77 77 92 124 63 74 91 112 73 84 101 68 107 108 92 5288 1390.0900000000 111 5288 24 18 1389.4500000000 1390.5600000000 1.1100000000 171 8207 1.0000000000 2 2 1390.1000000000 100.0000000000 18 100 72.4444444444 False False 101 99 59 79 76 73 76 64 67 62 70 83 73 69 60 57 65 71 5289 1405.7400000000 111 5289 54 44 1404.8300000000 1406.2100000000 1.3800000000 180 4932 1.0000000000 1 3 1405.6900000000 100.5146190453 44 100 126.0909090909 False False 55 149 82 112 130 91 167 166 78 77 173 107 145 101 194 101 174 197 151 84 253 82 138 147 150 79 226 114 119 86 76 58 110 123 105 126 207 75 110 150 160 85 128 107 5290 1418.4800000000 111 5290 62 52 1418.0100000000 1419.1600000000 1.1500000000 187 10730 1.0000000000 1 1 1418.4800000000 100.0000000000 52 100 104.0961538461 False False 98 95 105 109 128 129 119 106 98 69 110 54 131 95 105 133 73 104 115 126 123 110 109 73 89 93 105 102 119 104 130 77 111 106 115 132 106 71 102 82 110 115 84 113 94 143 117 117 99 100 52 108 5291 1428.4700000000 111 5291 11 9 1428.2300000000 1429.3000000000 1.0700000000 192 13671 1.0000000000 1 1 1428.4700000000 100.0000000000 9 100 58.8888888888 False False 70 59 63 51 60 61 52 55 59 5292 1447.2200000000 111 5292 53 40 1446.6600000000 1447.9000000000 1.2400000000 198 6790 0.6666666666 2 3 1447.3400000000 152.1074536269 40 100 86.4000000000 False False 110 85 94 94 77 60 77 129 77 88 70 106 111 74 64 69 114 119 91 95 80 67 65 70 96 74 56 65 108 101 96 72 98 95 90 62 84 94 104 75 5293 1451.8600000000 111 5293 24 23 1451.3300000000 1452.4400000000 1.1100000000 201 5298 1.0000000000 1 1 1451.8600000000 100.0000000000 23 100 68.8260869565 False False 73 69 70 59 63 60 72 61 60 61 75 67 75 80 74 98 62 71 65 67 65 63 73 5294 1455.4500000000 111 5294 58 47 1454.6500000000 1456.1500000000 1.5000000000 202 9758 1.0000000000 1 1 1455.4500000000 100.0000000000 47 100 92.0000000000 False False 77 103 117 79 103 96 123 71 95 104 52 90 79 83 75 107 92 93 88 90 97 105 92 85 101 77 114 91 103 70 77 104 113 89 75 96 111 92 83 58 118 85 121 119 63 88 80 5295 1462.9500000000 111 5295 48 48 1462.6300000000 1463.3100000000 0.6800000000 206 1046 43.0000000000 1 1 1462.9500000000 100.0000000000 48 100 383.4166666666 False False 168 491 451 336 398 454 443 419 287 421 484 333 384 387 363 750 328 431 531 708 392 762 377 288 309 477 385 301 280 274 361 178 310 315 293 392 336 310 345 622 209 395 431 224 458 277 276 260 5296 1467.0200000000 111 5296 12 10 1466.6400000000 1467.5600000000 0.9200000000 209 12789 1.0000000000 1 1 1467.0200000000 100.0000000000 10 100 68.4000000000 False False 70 63 101 59 65 61 62 66 73 64 5297 1475.7700000000 111 5297 48 47 1475.3600000000 1476.5400000000 1.1800000000 211 681 16.0000000000 1 1 1475.7700000000 100.0000000000 47 100 277.8510638297 False False 92 197 132 222 224 211 103 115 234 895 191 79 134 178 379 988 193 126 160 103 178 846 157 332 241 169 71 333 167 217 206 794 325 264 73 216 116 765 162 575 190 230 55 206 265 740 210 5298 1485.6900000000 111 5298 56 39 1485.2600000000 1486.3800000000 1.1200000000 215 15166 1.0000000000 1 1 1485.6900000000 100.0000000000 39 100 80.4871794871 False False 77 95 69 66 65 67 77 69 92 94 86 114 74 57 78 86 87 79 76 85 82 89 84 69 91 84 87 84 79 99 65 75 70 72 75 105 91 70 75 5299 1499.9500000000 111 5299 53 53 1499.7800000000 1500.1200000000 0.3400000000 221 4645 2.0000000000 1 1 1499.9500000000 100.0000000000 53 100 3843.1509433962 False False 3708 4222 3780 4577 3744 3406 4286 2902 3739 1908 4003 4176 2929 4557 3762 4665 4236 4333 4330 3035 3988 3819 3973 3677 4378 4576 4527 3530 3667 3490 3832 4195 4203 3834 3948 4195 3692 3488 3813 4021 4328 3144 4158 4274 3481 3045 4232 4030 4054 3088 3996 3441 3272 5300 1508.3400000000 111 5300 8 7 1507.8000000000 1509.1400000000 1.3400000000 226 6465 1.0000000000 1 1 1508.3400000000 100.0000000000 7 100 64.2857142857 False False 56 76 70 71 57 57 63 5301 1521.9000000000 111 5301 64 44 1520.9600000000 1523.0800000000 2.1200000000 232 2631 0.6666666666 2 3 1521.9000000000 212.6095559425 44 100 129.1363636363 False False 93 168 103 156 72 118 106 170 122 53 92 101 155 244 101 78 88 210 77 171 126 137 86 168 118 147 58 230 140 162 90 145 101 181 105 70 204 155 92 85 137 163 195 109 5302 1527.6500000000 111 5302 57 47 1526.8500000000 1528.1400000000 1.2900000000 234 4165 4.0000000000 1 1 1527.6500000000 100.0000000000 47 100 224.3617021276 False False 121 175 91 341 304 186 84 190 293 343 192 225 62 358 510 94 133 215 119 365 271 326 205 225 134 300 131 360 100 254 101 121 316 382 206 276 129 414 274 196 71 86 140 234 276 456 160 5303 1543.1600000000 111 5303 32 26 1542.7400000000 1543.9700000000 1.2300000000 244 4999 1.3333333333 2 3 1543.1600000000 103.5787505810 26 100 81.0000000000 False False 64 110 68 69 88 74 78 70 62 73 130 74 91 60 79 54 93 76 70 86 165 76 94 57 74 71 19b5ec6a-0881-47a0-8f72-d76dd8efd861 D155405 A155014 101 True False False 1 5304 1552.6700000000 111 5304 50 49 1552.1700000000 1553.2900000000 1.1200000000 248 3964 0.6363636363 19 22 1552.6700000000 128.1530205216 49 100 300.1428571428 False False 366 674 418 275 334 238 383 293 223 252 388 64 299 242 208 196 301 624 360 385 383 266 396 272 362 255 357 207 379 256 354 268 329 215 155 214 325 232 292 212 324 143 370 375 285 319 241 156 242 5305 1562.8500000000 111 5305 63 49 1562.2700000000 1563.2500000000 0.9800000000 253 10664 1.0000000000 1 1 1562.8500000000 100.0000000000 49 100 136.0204081632 False False 141 102 131 105 135 135 126 125 118 188 192 155 109 156 172 110 104 129 130 140 173 144 84 152 124 113 169 154 110 127 130 130 175 109 149 109 151 138 155 126 157 146 113 151 110 121 134 182 126 5306 1570.4500000000 111 5306 55 48 1570.0000000000 1570.8800000000 0.8800000000 256 69 3.0000000000 1 1 1570.4500000000 100.0000000000 48 100 190.7708333333 False False 95 207 100 106 132 178 191 241 124 152 164 172 240 186 185 376 119 469 354 207 184 333 146 149 230 248 173 463 174 143 203 124 125 110 186 209 134 182 157 263 148 175 191 87 175 184 125 138 5307 1583.3600000000 111 5307 31 23 1582.7400000000 1583.9400000000 1.2000000000 262 2586 2.0000000000 1 1 1583.3600000000 100.0000000000 23 100 169.3043478260 False False 169 306 114 190 173 85 144 260 293 216 145 190 204 69 132 69 198 101 122 264 99 233 118 5308 1599.5500000000 111 5308 63 45 1598.6000000000 1600.4500000000 1.8500000000 272 5532 1.0000000000 1 1 1599.5500000000 100.0000000000 45 100 89.9777777777 False False 70 127 117 68 85 95 57 82 67 83 114 55 74 102 100 115 116 101 106 70 77 105 95 86 103 72 100 85 77 84 79 166 101 95 109 106 96 56 93 73 62 81 71 88 85 5309 1612.3000000000 111 5309 50 41 1611.4300000000 1612.7900000000 1.3600000000 276 345 0.2592592592 11 27 1612.3000000000 285.7094761587 41 100 135.4878048780 False False 78 161 105 142 163 147 110 87 137 151 258 89 73 268 70 168 209 65 121 132 85 113 172 86 68 136 393 144 98 112 80 99 80 73 161 237 189 102 186 108 99 5310 1616.6000000000 111 5310 49 47 1616.2500000000 1616.9400000000 0.6900000000 277 4095 0.7777777777 5 9 1616.6400000000 236.2921530119 47 100 281.6170212765 False False 410 537 308 259 286 308 333 323 187 159 380 57 341 360 180 312 431 394 338 379 185 401 217 296 224 296 260 445 171 293 274 481 142 115 183 324 226 275 113 367 325 264 307 290 206 99 175 5311 1631.5500000000 111 5311 47 41 1630.9000000000 1631.9800000000 1.0800000000 284 3066 1.5000000000 1 2 1631.5500000000 102.4624490224 41 100 179.9512195121 False False 75 181 139 199 141 320 206 287 246 65 195 109 104 255 214 160 75 163 153 133 134 226 156 76 75 242 124 65 182 95 198 76 82 261 227 402 480 223 224 133 277 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 5312 1644.8400000000 111 5312 48 48 1644.5200000000 1645.1600000000 0.6400000000 289 827 0.7111111111 20 45 1644.8600000000 252.3564671762 48 100 840.8958333333 False False 1127 1397 896 613 1016 890 1365 796 490 379 973 917 1068 457 228 1127 1247 1311 1162 1724 395 895 520 947 690 1279 500 937 512 1126 992 960 347 281 486 1067 618 1273 319 1018 145 997 1048 966 1462 618 258 524 5313 1653.0200000000 111 5313 18 14 1652.4100000000 1653.5900000000 1.1800000000 292 14826 1.0000000000 1 1 1653.0200000000 100.0000000000 14 100 67.1428571428 False False 92 73 52 58 72 59 76 59 63 71 65 69 61 70 5314 1665.1200000000 111 5314 51 42 1664.4100000000 1665.5900000000 1.1800000000 296 2448 0.4285714285 1 7 1665.1600000000 328.5025492975 42 100 157.5238095238 False False 278 155 155 190 124 121 108 177 160 112 201 138 173 249 71 81 71 127 164 102 250 209 128 159 223 74 236 233 175 130 128 136 155 129 82 170 242 183 140 191 194 92 5315 1686.3200000000 111 5315 39 34 1685.9200000000 1686.9700000000 1.0500000000 307 7570 1.0000000000 1 1 1686.3200000000 100.0000000000 34 100 195.4117647058 False False 209 121 120 94 80 284 101 158 144 301 417 189 111 403 89 376 65 68 307 185 146 382 261 104 151 402 132 242 198 137 86 181 284 116 5316 1693.9900000000 111 5316 55 41 1693.0100000000 1694.7600000000 1.7500000000 310 5824 1.0000000000 1 1 1693.9900000000 100.0000000000 41 100 138.6097560975 False False 191 150 74 152 110 90 198 209 83 204 196 185 101 67 150 144 208 186 113 99 229 116 109 137 255 102 131 236 218 71 97 90 138 119 123 111 129 89 98 79 96 5317 1698.7500000000 111 5317 45 41 1698.1600000000 1699.4300000000 1.2700000000 315 3187 0.1739130434 10 23 1698.6900000000 189.6529288279 41 100 94.7073170731 False False 141 245 146 55 70 87 65 83 58 90 63 67 117 210 72 109 98 71 77 95 69 87 76 83 78 156 107 104 68 78 95 116 59 66 78 75 104 100 87 121 57 5318 1702.4000000000 111 5318 13 12 1701.9900000000 1703.0500000000 1.0600000000 316 7802 1.0000000000 1 1 1702.4000000000 100.0000000000 12 100 71.4166666666 False False 68 85 53 80 57 59 81 64 96 55 69 90 5319 1707.8000000000 111 5319 53 53 1707.5100000000 1708.0800000000 0.5700000000 319 3479 26.0000000000 1 2 1707.8000000000 238.2008746687 53 100 610.6603773584 False False 620 675 608 651 647 573 626 420 633 455 545 679 334 740 668 712 625 590 678 524 645 686 628 258 643 742 700 713 605 627 690 671 601 631 605 709 575 511 678 612 696 638 583 700 436 534 689 665 496 603 613 628 551 5320 1713.5400000000 111 5320 56 38 1712.7900000000 1714.3600000000 1.5700000000 321 10370 1.0000000000 1 1 1713.5400000000 100.0000000000 38 100 76.1842105263 False False 92 59 96 76 87 88 58 83 95 69 79 80 57 62 62 54 68 69 100 78 99 78 102 64 54 80 60 90 74 79 72 62 85 95 78 64 52 95 5321 1720.4600000000 111 5321 45 36 1719.7800000000 1721.0900000000 1.3100000000 324 3113 1.3333333333 3 3 1720.5100000000 100.0000000000 36 100 98.4166666666 False False 101 76 125 84 77 86 92 109 73 124 125 61 67 89 95 101 211 165 110 82 99 160 62 86 100 100 87 108 96 132 91 70 68 101 68 62 5322 1732.7400000000 111 5322 24 16 1732.0600000000 1733.3100000000 1.2500000000 329 13313 1.0000000000 1 1 1732.7400000000 100.0000000000 16 100 88.3750000000 False False 66 98 72 59 92 132 54 92 60 103 93 132 74 59 155 73 5323 1737.2200000000 111 5323 16 14 1736.7100000000 1737.8200000000 1.1100000000 331 2598 0.5555555555 7 9 1736.9700000000 114.4261615024 14 100 71.5714285714 False False 132 80 56 61 52 65 88 74 62 79 75 69 51 58 5324 1745.5000000000 111 5324 53 48 1744.9300000000 1746.0100000000 1.0800000000 333 4475 1.0000000000 1 1 1745.5000000000 100.0000000000 48 100 147.3541666666 False False 178 82 198 86 157 153 179 228 149 79 195 193 142 124 91 110 156 171 170 359 98 95 97 288 183 144 153 219 112 159 174 109 73 200 126 133 139 153 115 150 107 89 171 63 175 95 142 111 5325 1752.6600000000 111 5325 60 49 1752.2000000000 1753.2300000000 1.0300000000 335 4708 0.6666666666 1 3 1752.6600000000 154.4627055652 49 100 122.3877551020 False False 186 396 167 101 121 153 109 132 105 104 97 94 118 123 85 124 82 244 99 118 314 103 99 116 100 114 113 112 91 144 122 200 93 101 81 106 74 105 72 130 73 59 111 117 177 77 77 67 91 5326 1756.6300000000 111 5326 22 21 1756.1700000000 1757.1900000000 1.0200000000 337 4758 0.1538461538 13 13 1756.7600000000 100.0000000000 21 100 78.7619047619 False False 109 60 75 62 93 78 70 128 104 71 71 66 84 118 51 82 68 70 71 61 62 5327 1765.4200000000 111 5327 19 15 1764.4800000000 1765.9600000000 1.4800000000 339 11108 0.7500000000 3 4 1765.5400000000 111.2238047716 15 100 104.0000000000 False False 155 62 82 72 61 257 202 57 68 51 65 151 122 69 86 5328 1789.4000000000 111 5328 48 33 1788.6700000000 1790.4400000000 1.7700000000 345 2697 0.5000000000 2 4 1789.4600000000 138.7187103204 33 100 83.8484848484 False False 72 52 116 69 65 88 53 83 103 131 76 75 70 104 91 69 69 55 92 67 83 95 134 90 92 73 90 116 70 77 83 85 79 5329 1800.2000000000 111 5329 49 49 1799.9400000000 1800.4700000000 0.5300000000 347 5047 5.0000000000 1 1 1800.2000000000 100.0000000000 49 100 7358.4081632653 False False 8679 6445 2883 9576 4737 6426 7821 6880 7832 8344 4341 6812 7345 9332 7926 8848 6229 7990 9592 4489 7604 8105 7627 7659 7128 5530 7303 5239 7651 7955 7838 7684 7966 10580 7791 7841 8196 8112 8683 7210 7918 5992 7703 8536 7523 6729 7043 7219 5670 5330 1803.3900000000 111 5330 42 41 1801.8800000000 1803.9600000000 2.0800000000 347 7435 1.0000000000 1 1 1803.3900000000 100.0000000000 41 100 2617.3658536585 False False 309 6999 21719 1393 1024 1222 1257 4091 7464 1593 1113 509 905 9708 1736 2798 606 892 1704 7158 1837 1894 476 1600 1019 1214 598 505 9027 631 539 631 625 7777 897 450 1068 593 751 617 363 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 5331 1811.6000000000 111 5331 48 48 1811.3300000000 1812.5800000000 1.2500000000 348 162 0.9237288135 38 118 1811.6000000000 1681.4146040254 48 100 13211.8541666667 False False 12818 13113 13461 12008 12695 11829 12789 13127 13529 16015 12987 11720 12967 13121 19059 13070 13169 13055 13081 13266 17077 13380 13915 13140 12103 12122 11523 13155 12366 12838 11818 12811 15548 11475 12639 12645 12226 13292 16711 13168 13093 11983 12856 13020 13067 13575 14184 11560 5332 1815.5200000000 111 5332 41 41 1814.0300000000 1816.8200000000 2.7900000000 348 163 0.8461538461 15 39 1815.5500000000 1318.6759476507 41 100 10297.0975609756 False False 11875 799 12823 11755 10723 9597 12039 13094 9452 12112 9958 12280 7340 13137 13124 13666 13127 13290 13691 9540 11368 10724 12187 3686 12883 4866 11925 9358 12311 3342 5559 11483 5197 11734 12550 10847 11651 12102 11765 8723 4498 5333 1830.2200000000 111 5333 38 27 1829.1700000000 1831.4300000000 2.2600000000 352 8697 1.0000000000 1 1 1830.2200000000 100.0000000000 27 100 83.3333333333 False False 65 118 57 68 86 77 90 67 110 78 54 120 77 60 63 101 115 87 120 116 79 83 67 58 82 65 87 5334 1839.8500000000 111 5334 47 47 1839.2600000000 1840.3500000000 1.0900000000 358 1941 41.0000000000 1 1 1839.8500000000 100.0000000000 47 100 739.2765957446 False False 580 738 642 766 927 848 718 294 532 1086 812 1003 860 587 881 855 735 825 678 491 894 815 1299 595 774 817 930 662 724 738 508 525 643 766 940 880 590 429 864 399 824 918 185 935 1062 472 700 5335 1848.5400000000 111 5335 64 46 1847.7900000000 1849.1300000000 1.3400000000 362 2150 0.1851851851 1 54 1848.5500000000 448.4905935485 46 100 199.9347826086 False False 293 685 320 110 114 156 99 131 93 254 107 213 220 188 155 1244 281 89 119 299 123 134 176 121 112 153 248 267 100 260 317 87 125 137 88 79 200 90 161 134 93 212 120 156 181 153 5336 1854.6000000000 111 5336 50 48 1854.1400000000 1854.9700000000 0.8300000000 365 2305 5.0000000000 1 1 1854.6000000000 100.0000000000 48 100 218.9375000000 False False 234 428 211 282 247 218 221 291 142 93 327 223 267 215 144 313 100 330 268 158 123 342 176 231 241 263 212 278 211 236 265 216 74 256 166 258 201 244 91 262 73 272 276 226 206 178 110 110 5337 1857.8700000000 111 5337 10 9 1857.5500000000 1858.4500000000 0.9000000000 365 2287 1.0000000000 1 2 1857.7600000000 100.0000000000 9 100 170.4444444444 False False 86 137 774 72 64 60 184 55 102 5338 1866.2600000000 111 5338 39 29 1865.4500000000 1867.0700000000 1.6200000000 370 6305 0.6666666666 1 3 1866.2600000000 138.5557514476 29 100 82.1034482758 False False 70 79 92 66 75 66 83 104 127 93 62 77 84 74 86 125 67 75 56 79 63 101 68 69 61 86 111 97 85 5339 1875.1500000000 111 5339 53 48 1874.5800000000 1875.7900000000 1.2100000000 372 5080 1.0000000000 1 1 1875.1500000000 100.0000000000 48 100 358.4791666666 False False 448 855 400 348 256 210 210 265 135 312 271 262 345 467 399 337 1266 776 280 213 546 289 443 268 229 218 405 566 296 421 241 363 507 178 338 299 233 247 531 272 271 379 261 292 226 274 330 229 5340 1883.3200000000 111 5340 14 9 1882.7900000000 1884.1500000000 1.3600000000 373 9624 1.0000000000 1 1 1883.3200000000 100.0000000000 9 100 68.6666666666 False False 55 72 82 62 72 58 70 69 78 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane Alkane M000543 101 n- C19H40 InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 ChEBI:32927 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane A190001 101 C19H40 True False False 1 5341 1900.0000000000 111 5341 55 55 1899.8700000000 1900.1500000000 0.2800000000 382 5279 1.0000000000 13 34 1900.0000000000 810.0763236292 55 100 11349.6545454545 False False 12344 12275 11243 12633 10416 11435 10943 8308 11930 10213 10597 11829 7372 12451 10187 12473 12170 11850 11938 11867 11184 12594 12368 11417 11525 12602 12378 13067 11733 9441 9593 12419 12207 11733 11645 11686 13339 11365 11349 10900 12067 12162 12105 10548 11989 9415 9586 8600 11501 11058 12159 11405 11602 11327 9688 5342 1916.2000000000 111 5342 16 14 1915.3800000000 1916.7800000000 1.4000000000 387 2736 11.0000000000 1 1 1916.2000000000 100.0000000000 14 100 328.2857142857 False False 525 1275 260 151 259 157 190 127 77 478 510 67 130 390 79a3773a-2d31-4e93-810d-9f040895a4ab NA A194006 101 True False False 1 5343 1929.8000000000 111 5343 48 48 1929.2700000000 1930.2700000000 1.0000000000 391 3215 0.8571428571 14 21 1929.7900000000 233.4261545183 48 100 785.1875000000 False False 544 968 514 701 902 714 831 623 712 1163 900 608 818 1014 814 821 610 702 722 1191 909 879 982 954 674 659 654 688 878 833 723 484 805 606 1026 741 932 500 770 839 759 957 991 255 785 1071 661 802 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 5344 1939.9000000000 111 5344 50 49 1939.1800000000 1940.4600000000 1.2800000000 397 1378 0.7956204379 49 137 1939.9200000000 1793.0382614293 49 100 8807.2040816326 False False 10576 16114 8939 7109 9022 8546 11373 12608 60 4735 3347 9971 8818 12693 6468 2767 15921 8080 15520 15310 16283 3006 15330 5503 9657 10814 14081 6070 15189 6955 9492 7009 9689 2587 5938 7264 11153 6765 12163 2486 13969 1934 8342 9357 8733 9510 5463 2071 6763 86853840-8490-4c46-9a98-0493810bcbc2 Gulonic acid Acid (Hexonic) M000598 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m1/s1 C00817 gulonate ffcc7b49-5d41-4f7b-aba3-0844d450ca1a Gulonic acid (6TMS) A196001 101 C24H60O7Si6 True False False 1 5345 1946.2100000000 111 5345 13 13 1945.8100000000 1946.8000000000 0.9900000000 399 396 0.3061224489 32 49 1946.0100000000 247.7095934712 13 100 258.6923076923 False False 404 946 196 96 60 344 133 66 311 315 89 350 53 810f139f-c57e-4df1-916a-a320ad0daf4d Hexadecan-1-ol Alcohol (Mono, Primary) M000743 101 no C16H34O InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3 36653-82-4 ChEBI:16125 C00823 8b2227d6-15c0-475d-bd9f-e53b771e34bd Hexadecan-1-ol, n- (1TMS) A193005 101 C19H42OSi True False False 1 5346 1954.6800000000 111 5346 59 55 1954.3400000000 1955.2800000000 0.9400000000 400 4976 0.6666666666 5 6 1954.6800000000 146.5156417617 55 100 389.5454545454 False False 427 413 423 378 393 385 434 190 532 319 301 263 151 396 196 462 396 452 436 323 226 504 406 343 367 417 443 1027 449 324 440 327 326 460 421 462 458 371 280 333 482 480 431 347 443 332 393 211 453 377 211 505 428 341 337 21a1eeae-3136-41ae-8369-62e1962923d6 D196430 A196027 101 True False False 1 5347 1962.0400000000 111 5347 53 37 1961.0400000000 1963.1900000000 2.1500000000 403 4821 0.2352941176 7 17 1961.9100000000 178.5059548107 37 100 97.0810810810 False False 156 269 247 74 80 87 157 57 56 106 75 88 78 61 178 106 68 78 132 97 87 133 75 74 79 107 67 68 57 75 72 94 59 75 83 79 58 5348 1977.1100000000 111 5348 59 48 1976.4600000000 1977.7500000000 1.2900000000 407 151 1.0000000000 1 2 1977.1200000000 103.1597523764 48 100 108.8958333333 False False 59 180 103 90 96 95 109 96 111 144 142 126 145 118 131 149 85 104 94 57 138 146 135 112 98 107 130 107 92 89 87 54 126 102 121 126 111 61 120 127 91 103 129 128 93 108 91 61 5349 1986.7000000000 111 5349 49 43 1985.5800000000 1987.2400000000 1.6600000000 411 699 1.6666666666 1 3 1986.7000000000 113.7825959062 43 100 176.3023255813 False False 180 379 213 143 172 146 205 165 83 72 158 77 123 215 101 278 182 314 276 361 295 82 196 164 234 130 256 107 185 134 196 118 137 194 124 184 212 146 174 131 149 93 97 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 5350 1997.4000000000 111 5350 47 47 1996.9400000000 1997.8800000000 0.9400000000 413 453 0.8606557377 90 122 1997.3900000000 239.5574083585 47 100 1027.3404255319 False False 1710 2629 708 873 822 1226 1257 460 773 1447 973 920 738 972 1212 2204 1320 953 310 963 1720 853 1488 659 978 793 1496 1035 1090 895 988 896 595 796 905 689 850 856 1276 439 836 1200 1483 999 776 648 576 5351 2044.2000000000 111 5351 61 55 2043.5400000000 2044.7200000000 1.1800000000 429 3726 1.5000000000 2 2 2044.1800000000 100.0000000000 55 100 216.7454545454 False False 198 154 182 239 194 202 226 183 172 266 212 258 150 206 191 213 193 201 211 167 209 172 202 226 210 237 194 887 212 193 194 173 164 185 187 226 188 225 178 215 190 178 253 238 213 290 265 181 201 187 199 219 186 199 227 5352 2070.8000000000 111 5352 48 48 2070.3900000000 2071.2800000000 0.8900000000 438 2804 0.8369565217 52 92 2070.8100000000 290.6446778171 48 100 658.9375000000 False False 574 1193 655 649 716 637 704 652 521 608 647 581 763 673 497 902 710 789 759 899 487 801 699 872 580 702 726 817 724 452 629 608 356 575 659 663 608 656 501 881 358 679 639 560 669 532 458 609 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 5353 2078.5200000000 111 5353 48 48 2077.9400000000 2079.1700000000 1.2300000000 441 3994 0.8066298342 47 181 2078.5000000000 2172.3971586868 48 100 8181.7083333333 False False 4842 10138 4387 7598 7882 7850 10574 9571 7696 7099 7359 8800 10196 8967 6218 11848 4387 10525 10811 11438 6612 11089 7982 9474 10442 9628 7925 13249 8243 5777 7920 4214 6217 7098 9401 9818 9201 8729 6161 11123 4336 8414 7772 4183 8049 7936 5018 8525 5354 2089.4700000000 111 5354 68 48 2088.4200000000 2090.5900000000 2.1700000000 445 872 3.0000000000 1 1 2089.4700000000 100.0000000000 48 100 134.5625000000 False False 227 511 139 189 130 158 160 135 111 113 146 105 87 140 114 133 311 135 135 83 102 124 100 93 78 107 136 163 69 122 142 166 129 88 138 113 112 82 141 147 74 102 161 127 104 92 107 78 5355 2130.2000000000 111 5355 50 48 2129.8100000000 2130.7100000000 0.9000000000 456 2650 0.8958333333 46 48 2130.2300000000 106.4942465281 48 100 291.3333333333 False False 331 293 317 287 297 321 287 317 296 288 331 309 318 265 256 310 319 272 331 376 306 374 305 328 233 278 296 295 318 218 295 280 230 270 290 287 279 307 259 347 187 278 268 250 281 307 248 249 5356 2136.8400000000 111 5356 48 48 2136.2400000000 2137.2500000000 1.0100000000 457 1624 0.9180327868 34 61 2136.8000000000 305.1560189493 48 100 14341.8750000000 False False 16229 9664 14081 16375 14521 14896 14262 15063 15477 14872 14880 14595 14830 15107 14884 12153 13717 14530 14274 12543 15229 14235 14721 13295 14701 13473 14474 14567 14311 13416 14968 15229 13954 15287 15101 14847 15432 14919 14832 13204 10479 14446 13965 13539 15781 14929 14043 14080 5357 2138.2300000000 111 5357 8 8 2138.0300000000 2138.5500000000 0.5200000000 458 4913 1.0000000000 2 4 2138.2700000000 219.7130052010 8 100 11274.0000000000 False False 9311 11900 12993 8897 12416 10539 13251 10885 5358 2150.5800000000 111 5358 69 54 2149.6900000000 2151.4900000000 1.8000000000 462 14713 1.0000000000 1 1 2150.5800000000 100.0000000000 54 100 183.2037037037 False False 215 177 204 196 195 213 178 87 172 116 97 159 161 93 175 206 146 160 190 64 232 210 142 176 193 186 785 225 178 237 137 184 172 172 183 203 136 136 185 171 224 201 169 217 147 171 87 212 162 126 240 171 172 147 5359 2187.6800000000 111 5359 32 24 2186.5400000000 2188.1800000000 1.6400000000 470 13714 1.0000000000 1 1 2187.6800000000 100.0000000000 24 100 73.1250000000 False False 67 59 58 58 82 79 59 87 70 112 77 81 100 62 85 54 65 61 68 73 99 81 58 60 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 5360 2200.0000000000 111 5360 55 55 2199.8500000000 2200.1800000000 0.3300000000 475 2785 0.9333333333 10 45 2200.0000000000 2531.0115385121 55 100 14303.0727272727 False False 15162 12922 14748 16098 13576 14684 14275 9668 15621 12963 13690 14409 8880 16554 12315 16165 15510 14293 15543 14588 13578 15398 14542 15633 14690 15181 15793 16301 14926 12174 12538 15652 15750 15535 13636 15187 16843 14965 14754 14103 15283 16212 15294 14141 13777 11440 11283 10079 14455 14916 14786 13707 15351 14962 12140 5361 2216.2500000000 111 5361 61 42 2215.2900000000 2217.4800000000 2.1900000000 477 5925 0.5000000000 3 4 2216.3500000000 124.1758824276 42 100 90.1666666666 False False 71 107 72 83 91 74 53 73 87 96 79 117 108 75 103 73 104 77 108 127 372 103 72 75 60 92 73 66 92 93 75 76 61 85 72 105 53 83 88 69 71 73 5362 2241.1800000000 111 5362 57 55 2240.3200000000 2242.5500000000 2.2300000000 483 10013 1.0000000000 1 1 2241.1800000000 100.0000000000 55 100 451.7454545454 False False 400 436 388 496 496 369 473 343 397 411 493 676 396 438 418 401 358 568 562 399 524 380 413 436 428 505 325 827 385 480 391 379 416 560 426 412 429 389 397 544 334 430 405 611 459 424 585 394 518 512 418 432 388 495 477 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 5363 2278.2000000000 111 5363 48 48 2277.6700000000 2278.8300000000 1.1600000000 492 1494 0.8173913043 30 115 2278.2100000000 2163.4063159449 48 100 12968.7291666667 False False 11551 12255 12313 12044 13177 12931 13913 13819 12354 13100 14134 13332 14495 13220 11831 13805 13925 13587 14437 14048 11871 14682 13681 14617 11945 14371 13872 15909 14389 9863 13802 10658 11310 13453 12816 14198 13610 13380 11047 14070 8137 12481 14067 9432 13499 13484 10967 12617 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 5364 2283.8200000000 111 5364 48 48 2283.1200000000 2284.5300000000 1.4100000000 493 2494 0.6338028169 46 71 2283.7700000000 299.8794494405 48 100 913.6041666666 False False 776 1514 856 846 1032 812 1151 964 833 875 1019 952 1036 820 716 1283 929 1115 1063 1204 772 1043 880 1170 579 988 999 1086 923 509 973 728 773 899 841 945 939 828 716 1256 495 967 1004 649 749 799 698 849 5365 2293.6300000000 111 5365 59 42 2292.7500000000 2294.6700000000 1.9200000000 499 10441 1.0000000000 1 1 2293.6300000000 100.0000000000 42 100 123.2142857142 False False 87 200 109 64 136 101 120 107 119 140 146 136 145 130 129 129 156 174 130 141 129 130 140 155 110 109 104 128 151 123 138 96 114 85 84 145 127 82 118 100 109 99 5366 2326.6100000000 111 5366 52 46 2325.7300000000 2327.6800000000 1.9500000000 505 14 1.1000000000 2 10 2326.5400000000 405.8013322798 46 100 297.9565217391 False False 441 296 123 160 309 113 68 913 547 343 235 1060 145 528 78 473 130 156 690 89 124 175 231 273 207 789 177 399 85 409 216 917 111 170 148 139 132 99 81 250 405 115 266 764 52 75 5367 2342.6100000000 111 5367 25 17 2341.9200000000 2343.7500000000 1.8300000000 512 13144 1.0000000000 1 1 2342.6100000000 100.0000000000 17 100 67.2352941176 False False 57 64 63 70 79 76 63 67 67 71 71 65 59 79 63 59 70 5368 2352.0200000000 111 5368 54 48 2351.4300000000 2352.7100000000 1.2800000000 514 3689 28.0000000000 1 1 2352.0200000000 100.0000000000 48 100 275.9791666666 False False 447 936 774 192 246 216 218 267 248 191 281 182 210 216 136 250 746 280 227 284 248 313 284 339 160 239 239 285 139 354 173 445 241 143 202 192 238 133 247 253 148 283 217 419 128 293 177 168 5369 2401.4000000000 111 5369 37 30 2400.6000000000 2402.9500000000 2.3500000000 525 3901 1.0000000000 1 1 2401.4000000000 100.0000000000 30 100 83.1666666666 False False 155 121 82 62 69 60 76 84 62 86 75 145 76 85 77 94 58 76 105 75 69 69 69 61 71 69 85 109 70 100 5370 2601.9000000000 111 5370 25 22 2601.0700000000 2602.7700000000 1.7000000000 566 9405 1.0000000000 1 1 2601.9000000000 100.0000000000 22 100 69.6818181818 False False 64 73 59 75 85 55 65 72 81 87 78 58 63 56 75 84 61 65 71 77 68 61 5371 2616.6300000000 111 5371 47 47 2615.9800000000 2617.0900000000 1.1100000000 569 1146 11.0000000000 1 4 2616.6400000000 1111.3996022352 47 100 9229.8510638297 False False 9473 8928 9831 8334 8822 7957 8878 9214 9920 10747 8102 8865 9184 9694 11186 9101 9694 9166 9087 9628 10524 9476 9241 9068 8133 8809 9352 9367 10162 9367 8351 9797 10078 9390 7981 9290 8035 9182 10105 8956 8731 8293 9679 9548 8441 10257 8379 5372 2620.2900000000 111 5372 27 27 2619.1700000000 2620.9600000000 1.7900000000 569 1284 2.0000000000 1 1 2620.2900000000 100.0000000000 27 100 6250.4074074074 False False 644 1517 7589 5011 7966 7631 9155 7232 4982 7075 10004 706 9021 6456 6155 7922 4305 8393 6564 7823 7614 8105 4204 5474 4007 8777 4429 5373 2621.6600000000 111 5373 18 18 2621.3400000000 2622.7600000000 1.4200000000 569 1110 0.8181818181 14 44 2621.6300000000 990.1422798724 18 100 8228.3333333333 False False 2972 9032 9082 8658 9755 546 8774 9367 9985 9796 9256 7017 9216 8807 8866 9670 8590 8721 5374 2657.2100000000 111 5374 57 47 2656.1600000000 2657.8800000000 1.7200000000 580 3412 6.0000000000 1 1 2657.2100000000 100.0000000000 47 100 140.4468085106 False False 166 244 170 101 174 157 151 151 110 111 170 145 131 76 154 130 174 148 99 194 136 151 123 120 118 160 104 159 89 189 184 176 113 97 104 168 117 139 83 140 126 143 150 223 118 136 79 5375 2684.4900000000 111 5375 25 17 2683.8400000000 2685.6400000000 1.8000000000 588 7178 1.0000000000 1 2 2684.6600000000 102.2708244628 17 100 65.7647058823 False False 67 61 67 78 66 70 62 57 65 60 71 62 69 73 55 73 62 5376 2719.8100000000 111 5376 62 48 2718.9200000000 2720.7100000000 1.7900000000 598 978 3.0000000000 2 2 2719.8200000000 100.0000000000 48 100 155.0625000000 False False 141 208 92 147 172 201 197 212 179 157 218 165 191 184 96 202 88 146 165 157 128 185 174 181 229 139 191 177 140 120 124 91 97 130 165 190 169 134 116 188 78 195 131 79 166 120 121 167 5377 2731.2400000000 111 5377 61 39 2730.0000000000 2732.1500000000 2.1500000000 600 3470 1.0000000000 1 2 2731.3800000000 233.0421546091 39 100 115.1025641025 False False 127 253 159 96 87 92 128 154 82 147 101 119 77 168 150 148 153 144 160 83 84 147 55 103 93 110 102 124 78 62 106 80 63 115 83 199 71 106 80 5378 2786.4200000000 111 5378 71 55 2785.3500000000 2787.3100000000 1.9600000000 615 9007 1.0000000000 1 1 2786.4200000000 100.0000000000 55 100 140.7636363636 False False 162 88 193 143 138 177 95 71 129 196 129 128 70 114 82 192 167 142 223 139 93 167 169 122 177 154 158 169 164 185 104 154 159 120 126 112 138 192 170 125 105 177 164 132 110 205 107 81 101 129 122 144 177 131 121 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- Alkane M000563 101 n- C28H58 InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 630-02-4 ChEBI:32943 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- A280001 101 C28H58 630-02-4 True False False 1 5379 2799.8200000000 111 5379 55 55 2799.4600000000 2800.1100000000 0.6500000000 617 4134 0.8214285714 7 28 2800.0000000000 814.9466832988 55 100 8333.2545454545 False False 9154 6550 9531 9072 7025 8535 7829 4593 9242 10300 7692 7635 3901 11211 5852 9515 10765 6569 10881 6815 7651 9856 8354 7961 9665 9705 9951 9309 11168 7049 5815 8814 9695 7666 6934 8644 11015 9293 8931 7678 8655 9138 10389 7847 6959 8969 6696 5213 6793 7365 6397 10247 10291 8964 6585 5380 2817.5800000000 111 5380 26 21 2816.4700000000 2818.4900000000 2.0200000000 620 3289 0.6666666666 5 6 2817.5600000000 105.6129611107 21 100 104.1428571428 False False 79 82 171 143 71 111 54 152 131 109 96 51 150 70 79 136 61 67 100 91 183 5381 2826.7400000000 111 5381 16 14 2825.8400000000 2827.7400000000 1.9000000000 625 5611 0.2000000000 9 10 2826.1500000000 100.0000000000 14 100 75.0000000000 False False 64 95 66 98 97 68 63 84 77 55 73 77 64 69 5382 2903.1600000000 111 5382 14 13 2902.8800000000 2903.7400000000 0.8600000000 644 14648 1.0000000000 1 1 2903.1600000000 100.0000000000 13 100 68.3846153846 False False 60 58 66 56 99 65 87 58 75 65 61 74 65 5383 3071.7800000000 111 5383 40 32 3070.5400000000 3073.1700000000 2.6300000000 670 2115 0.0975609756 25 41 3071.9000000000 151.6782280666 32 100 84.5000000000 False False 162 127 103 65 103 60 69 70 54 72 71 55 105 75 72 101 99 122 58 78 69 67 77 96 70 87 90 91 80 104 84 68 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- Alkane M000567 101 n- C32H66 InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3 544-85-4 ChEBI:36020 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- A320001 101 C32H66 544-85-4 True False False 1 5384 3200.0000000000 111 5384 55 55 3199.5700000000 3200.6300000000 1.0600000000 712 5153 0.7500000000 7 16 3200.0000000000 259.5682995030 55 100 2262.9272727272 False False 2374 1137 3809 2345 1432 3249 1567 668 3530 3772 1362 1255 764 2549 1072 2531 2985 1267 3090 1414 1118 3305 3222 1636 3773 2385 2436 2374 3677 1137 1389 2863 3033 1342 1438 2848 2690 2821 4648 1272 2400 2776 4211 1631 1060 3410 974 832 1158 1239 1113 4095 3129 3596 1258 5385 3323.7400000000 111 5385 70 43 3322.5200000000 3325.0800000000 2.5600000000 754 2903 0.1025641025 13 39 3323.7000000000 239.4016491463 43 100 124.0000000000 False False 142 176 175 89 85 131 102 207 73 93 127 111 150 191 86 175 156 133 201 75 121 57 146 82 88 86 68 105 122 98 111 80 160 125 252 85 112 88 96 71 212 142 147 5386 3600.0000000000 111 5386 64 54 3599.0600000000 3600.9400000000 1.8800000000 805 8358 1.0000000000 1 1 3600.0000000000 100.0000000000 54 100 277.9259259259 False False 167 444 339 219 354 162 160 429 415 304 222 160 269 184 211 267 217 412 117 262 429 273 269 455 253 229 299 279 175 208 330 228 168 240 312 262 249 484 186 328 280 478 208 217 351 103 276 149 226 194 621 343 396 196 5387 959.6800000000 112 5387 55 52 959.1600000000 960.2100000000 1.0500000000 3 12402 1.0000000000 1 1 959.6800000000 100.0000000000 52 100 194.0384615384 False False 469 782 1685 144 135 92 97 57 104 80 95 114 127 72 89 89 121 99 103 1115 156 103 85 102 138 122 162 135 93 122 130 141 326 122 463 84 111 143 110 136 91 103 158 62 80 82 90 375 123 114 90 69 5388 965.5500000000 112 5388 16 12 964.9000000000 966.1400000000 1.2400000000 7 11349 1.0000000000 1 1 965.5500000000 100.0000000000 12 100 70.0000000000 False False 75 86 72 76 56 93 69 53 78 51 62 69 5389 975.9800000000 112 5389 70 53 974.2800000000 977.8000000000 3.5200000000 9 15029 1.0000000000 1 1 975.9800000000 100.0000000000 53 100 211.5283018867 False False 181 320 241 231 318 259 262 99 127 186 247 233 287 227 229 109 172 139 331 271 236 181 177 103 310 244 104 184 207 78 218 236 291 309 203 216 189 318 131 238 213 219 155 179 157 113 149 257 285 263 170 152 257 5390 980.7500000000 112 5390 53 42 978.9000000000 982.5700000000 3.6700000000 9 13840 1.0000000000 1 1 980.7500000000 100.0000000000 42 100 128.3809523809 False False 152 131 95 113 73 76 122 83 150 176 167 75 158 78 60 204 124 152 133 130 192 67 138 134 144 176 143 204 125 102 58 96 140 177 79 155 127 152 186 145 114 86 dbf497d1-4529-4457-841e-9d33cdf22b1c Decane, n- Alkane M000515 101 n- C10H22 InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3 124-18-5 ChEBI:41808 dbf497d1-4529-4457-841e-9d33cdf22b1c Decane, n- A100003 101 C10H22 124-18-5 True False False 1 5391 1000.0000000000 112 5391 55 55 999.7100000000 1000.1800000000 0.4700000000 17 6251 0.8571428571 7 7 1000.0000000000 100.0000000000 55 100 1523.0000000000 False False 1554 1189 1626 1607 1499 1832 1317 1557 1679 2007 1592 1475 1440 1490 1522 1674 1398 1518 1849 971 1693 1518 1381 1543 1530 1521 1640 1612 1734 1617 1465 1691 1747 1340 1279 1698 1470 1485 1411 1502 1617 1713 1763 1589 1447 1481 1362 1401 992 1072 1405 1852 1425 1653 1320 5392 1031.4300000000 112 5392 35 25 1030.5700000000 1032.2500000000 1.6800000000 29 6024 1.0000000000 1 1 1031.4300000000 100.0000000000 25 100 68.0000000000 False False 72 76 60 76 73 61 75 61 79 84 63 78 53 51 70 60 65 85 63 66 58 67 59 69 76 5393 1058.7800000000 112 5393 51 40 1058.0300000000 1060.0600000000 2.0300000000 38 9085 1.0000000000 1 1 1058.7800000000 100.0000000000 40 100 77.9000000000 False False 82 93 73 61 80 71 78 77 79 73 86 72 78 101 90 67 70 59 83 81 64 56 72 92 93 126 80 77 70 61 87 100 70 72 64 61 68 68 86 95 5394 1076.2400000000 112 5394 38 34 1075.1400000000 1077.1100000000 1.9700000000 46 7621 1.0000000000 1 1 1076.2400000000 100.0000000000 34 100 90.9117647058 False False 124 95 64 90 92 141 120 93 74 72 108 81 100 140 83 63 79 59 94 78 80 93 117 126 104 85 86 80 59 54 97 91 102 67 5395 1087.4000000000 112 5395 18 15 1086.5200000000 1088.0400000000 1.5200000000 48 11849 1.0000000000 1 1 1087.4000000000 100.0000000000 15 100 71.9333333333 False False 89 54 70 75 68 62 67 72 101 100 59 75 64 57 66 5396 1092.3400000000 112 5396 40 29 1091.4000000000 1093.9700000000 2.5700000000 51 10487 1.0000000000 1 1 1092.3400000000 100.0000000000 29 100 90.0000000000 False False 76 59 136 99 88 80 119 132 70 119 103 101 72 97 60 103 56 67 62 77 99 128 72 87 78 99 67 113 91 5397 1117.4500000000 112 5397 55 51 1116.7100000000 1118.4400000000 1.7300000000 63 14491 1.0000000000 1 1 1117.4500000000 100.0000000000 51 100 373.4313725490 False False 568 698 363 257 558 423 101 458 226 62 165 599 515 422 739 202 55 645 554 548 341 342 699 101 438 157 408 289 591 218 433 82 491 364 861 260 142 168 480 279 541 289 197 306 535 449 496 343 288 68 231 5398 1131.1400000000 112 5398 20 16 1130.5400000000 1132.1400000000 1.6000000000 70 1882 2.0000000000 1 1 1131.1400000000 100.0000000000 16 100 97.1250000000 False False 64 104 230 79 63 68 83 98 104 63 138 64 86 82 151 77 5399 1146.2800000000 112 5399 61 48 1145.5400000000 1147.9900000000 2.4500000000 72 6805 1.0000000000 1 1 1146.2800000000 100.0000000000 48 100 88.0833333333 False False 69 61 97 91 65 99 76 90 85 68 57 114 79 101 82 89 108 80 98 121 79 91 117 100 97 79 85 94 89 88 66 99 112 85 76 87 82 109 101 80 105 90 82 77 64 90 73 101 5400 1162.3800000000 112 5400 34 32 1161.8400000000 1162.7700000000 0.9300000000 78 4724 0.4000000000 5 5 1162.3200000000 100.0000000000 32 100 78.4687500000 False False 52 98 62 84 74 57 65 120 66 70 77 143 68 63 70 91 64 71 58 63 87 60 70 68 127 64 64 131 100 82 75 67 5401 1178.5400000000 112 5401 42 38 1177.9400000000 1179.2200000000 1.2800000000 86 3786 13.0000000000 1 1 1178.5400000000 100.0000000000 38 100 290.9736842105 False False 521 280 227 240 110 206 389 259 118 147 71 329 598 698 420 880 537 67 344 283 431 58 560 71 315 194 341 89 365 148 416 351 113 115 397 194 74 101 5402 1182.9000000000 112 5402 57 55 1182.4100000000 1183.3800000000 0.9700000000 88 12334 1.0000000000 1 1 1182.9000000000 100.0000000000 55 100 189.3636363636 False False 218 82 165 201 180 196 157 177 204 186 184 195 151 227 198 218 153 180 219 161 194 237 233 168 249 210 205 234 203 188 178 218 217 199 142 205 195 142 231 192 253 202 211 185 207 184 189 184 75 125 129 204 212 186 177 5403 1194.9200000000 112 5403 66 48 1193.7800000000 1195.7300000000 1.9500000000 91 11134 1.0000000000 1 1 1194.9200000000 100.0000000000 48 100 111.7500000000 False False 111 178 134 102 143 127 137 69 100 115 87 109 100 76 91 83 132 95 89 277 84 164 136 87 86 64 92 193 95 110 138 135 80 158 68 81 103 175 93 82 73 83 73 153 176 60 65 102 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane Alkane M000424 101 n- C12H26 InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 112-40-3 ChEBI:28817 C08374 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane A120001 101 C12H26 112-40-3 True False False 1 5404 1200.0000000000 112 5404 55 55 1199.8800000000 1200.1200000000 0.2400000000 93 4641 0.9375000000 6 16 1200.0000000000 3043.6008373235 55 100 9821.5454545454 False False 10877 10403 9695 11277 9734 9279 8131 8467 10681 10169 9576 9676 8102 11113 9153 10769 8520 9748 11455 7386 10369 10709 10743 10136 11252 10534 11263 10685 10502 9514 9098 10713 11560 9770 9828 10100 10237 8529 10125 9881 10789 10277 11490 9304 10028 8892 8702 8502 7001 7471 10109 10282 10100 9194 8285 5405 1207.0300000000 112 5405 12 8 1206.4100000000 1207.2100000000 0.8000000000 95 13821 1.0000000000 1 1 1207.0300000000 100.0000000000 8 100 88.6250000000 False False 152 118 90 77 68 69 77 58 5406 1237.5100000000 112 5406 13 9 1237.1000000000 1237.8900000000 0.7900000000 109 7388 1.0000000000 1 1 1237.5100000000 100.0000000000 9 100 95.1111111111 False False 111 90 90 124 94 62 87 80 118 5407 1241.5500000000 112 5407 15 13 1240.7400000000 1241.9300000000 1.1900000000 110 3525 0.2000000000 12 15 1241.5500000000 140.4197924159 13 100 153.4615384615 False False 202 162 109 60 79 302 212 63 87 93 227 200 199 5408 1246.0800000000 112 5408 19 14 1245.5400000000 1246.8100000000 1.2700000000 112 10239 1.0000000000 1 1 1246.0800000000 100.0000000000 14 100 82.5000000000 False False 95 85 99 56 117 91 76 69 65 110 61 107 71 53 5409 1253.5600000000 112 5409 70 53 1252.7400000000 1255.1400000000 2.4000000000 114 7671 1.0000000000 1 1 1253.5600000000 100.0000000000 53 100 153.3962264150 False False 122 323 145 224 189 84 133 59 213 95 108 108 90 134 72 175 182 148 71 163 79 173 220 216 196 72 234 135 139 214 144 157 266 192 128 157 124 220 190 179 208 180 200 275 89 71 55 96 106 135 194 153 95 5410 1259.4700000000 112 5410 67 54 1258.8900000000 1260.2000000000 1.3100000000 118 11769 1.0000000000 1 1 1259.4700000000 100.0000000000 54 100 116.3333333333 False False 100 108 66 142 125 100 97 117 137 110 106 121 116 120 131 132 88 154 161 111 126 110 125 126 132 120 127 148 148 83 112 119 119 126 101 86 126 133 126 110 112 123 124 101 100 92 107 90 115 101 113 124 134 101 5411 1272.1700000000 112 5411 52 37 1271.6100000000 1272.9700000000 1.3600000000 121 10560 1.0000000000 1 1 1272.1700000000 100.0000000000 37 100 117.7297297297 False False 135 120 90 116 127 124 89 81 87 77 169 184 255 116 182 159 80 57 157 161 75 168 121 96 162 132 124 88 131 61 114 120 68 55 87 120 68 5412 1289.9600000000 112 5412 50 48 1289.4700000000 1290.6600000000 1.1900000000 128 3954 3.0000000000 1 1 1289.9600000000 100.0000000000 48 100 155.7083333333 False False 145 287 153 210 138 140 152 161 114 115 138 200 147 119 150 152 172 214 192 181 107 208 189 157 142 161 131 224 183 113 163 119 126 149 162 155 177 136 122 227 92 112 123 110 173 162 158 113 5413 1296.3200000000 112 5413 45 41 1295.6700000000 1296.9700000000 1.3000000000 130 1988 0.1034482758 24 58 1296.3200000000 2672.5290529993 41 100 739.0487804878 False False 393 560 3355 148 226 615 1818 398 144 395 182 3686 63 4377 510 673 285 1181 389 329 183 1247 98 452 81 391 624 1173 123 68 87 317 154 457 321 1978 1941 263 195 71 350 5414 1322.0300000000 112 5414 51 47 1321.6500000000 1322.5200000000 0.8700000000 142 2073 2.0000000000 1 1 1322.0300000000 100.0000000000 47 100 164.2340425531 False False 139 231 112 173 167 184 159 108 229 185 168 216 115 229 204 170 168 149 76 190 198 207 174 186 160 172 203 139 167 159 124 179 77 163 177 185 116 182 171 163 213 178 59 151 202 115 127 5415 1337.3400000000 112 5415 17 12 1336.7000000000 1337.9200000000 1.2200000000 147 5120 1.0000000000 1 1 1337.3400000000 100.0000000000 12 100 69.4166666666 False False 64 62 62 58 76 84 66 68 72 82 62 77 5416 1347.2000000000 112 5416 49 46 1346.5500000000 1347.5200000000 0.9700000000 153 8314 1.0000000000 1 1 1347.2000000000 100.0000000000 46 100 178.2391304347 False False 158 194 101 231 236 133 113 129 82 246 157 140 193 298 240 111 223 187 177 208 230 280 69 120 169 182 231 231 127 141 169 95 318 90 271 139 159 190 185 162 198 66 156 267 186 211 5417 1350.4200000000 112 5417 36 33 1349.9500000000 1351.0000000000 1.0500000000 154 4223 1.7500000000 1 4 1350.0600000000 167.9699909830 33 100 130.3030303030 False False 116 158 152 214 87 87 132 94 397 68 366 85 95 176 69 59 101 107 158 57 68 123 97 129 82 84 94 73 258 257 92 87 78 5418 1364.7700000000 112 5418 21 14 1364.1300000000 1365.3100000000 1.1800000000 159 7213 0.1818181818 6 11 1364.7700000000 155.4579044644 14 100 120.2142857142 False False 119 72 295 348 68 77 90 74 54 58 55 174 138 61 5419 1370.7800000000 112 5419 54 48 1370.3700000000 1371.2000000000 0.8300000000 162 5179 0.6000000000 8 10 1370.7600000000 100.9047553727 48 100 171.8125000000 False False 115 237 168 174 197 179 150 173 104 182 214 196 130 190 221 183 160 189 145 94 207 224 211 202 167 173 186 203 158 168 147 117 170 111 181 187 250 109 145 178 171 162 186 57 212 234 167 163 5420 1375.3300000000 112 5420 49 37 1374.5300000000 1376.1500000000 1.6200000000 163 4120 0.1250000000 1 24 1375.2600000000 361.6726784995 37 100 148.5945945945 False False 115 234 94 196 262 81 71 191 131 433 73 449 62 96 124 174 83 80 124 118 155 80 89 91 191 113 224 104 81 142 63 342 296 67 75 88 106 5421 1382.8000000000 112 5421 50 42 1382.1700000000 1383.3800000000 1.2100000000 167 7471 1.0000000000 1 1 1382.8000000000 100.0000000000 42 100 98.8095238095 False False 188 69 96 99 129 95 60 80 137 107 80 91 86 134 100 111 95 129 116 109 113 111 114 96 80 100 69 82 115 83 84 83 81 94 68 70 82 130 122 66 63 133 5422 1390.0600000000 112 5422 49 49 1389.6300000000 1390.4000000000 0.7700000000 171 5780 0.2500000000 2 8 1390.1300000000 620.9367978892 49 100 319.2244897959 False False 231 557 264 347 405 303 339 284 191 346 431 313 376 387 284 424 70 331 345 331 185 333 400 376 287 346 307 363 376 273 295 280 252 344 180 344 330 363 285 302 390 259 368 399 160 355 367 238 326 5423 1400.7500000000 112 5423 31 28 1400.3400000000 1401.2700000000 0.9300000000 178 10223 1.0000000000 1 1 1400.7500000000 100.0000000000 28 100 77.7142857142 False False 83 72 88 106 61 53 58 86 98 97 80 86 69 70 56 71 69 69 87 72 66 82 76 59 99 113 79 71 5424 1408.9600000000 112 5424 64 51 1408.1800000000 1409.4300000000 1.2500000000 181 7721 1.0000000000 1 1 1408.9600000000 100.0000000000 51 100 88.4705882352 False False 94 82 105 85 106 103 68 71 105 103 71 69 76 81 101 92 82 89 83 94 75 101 81 76 70 74 90 131 85 77 63 98 87 101 118 92 76 64 86 94 96 98 84 87 92 106 109 77 92 67 105 f6a88d9f-29ce-44c8-a1c8-4ee014fd4701 NA A143003 101 True False False 1 5425 1418.4200000000 112 5425 57 55 1418.0700000000 1418.7400000000 0.6700000000 187 1827 1.0000000000 11 11 1418.4500000000 100.0000000000 55 100 273.7818181818 False False 279 277 324 281 269 330 353 282 291 218 297 108 193 306 333 299 359 233 102 312 321 301 286 301 334 152 250 221 296 255 305 248 297 229 328 288 321 371 274 194 297 246 332 104 269 266 227 334 378 338 298 283 283 112 273 5426 1428.3900000000 112 5426 61 55 1428.0200000000 1428.8600000000 0.8400000000 192 10541 1.0000000000 2 2 1428.4300000000 100.0000000000 55 100 152.2181818181 False False 154 148 157 160 148 179 162 148 146 83 174 91 119 152 176 121 204 146 85 173 165 172 167 149 170 148 153 130 151 159 170 166 158 131 185 148 148 188 161 142 169 140 160 104 167 154 135 159 176 187 174 148 178 94 140 5427 1447.2900000000 112 5427 17 15 1446.9100000000 1447.9400000000 1.0300000000 198 14397 1.0000000000 1 1 1447.2900000000 100.0000000000 15 100 65.6666666666 False False 83 58 65 65 67 57 55 62 69 65 59 65 63 91 61 5428 1455.3900000000 112 5428 55 55 1455.1700000000 1455.6100000000 0.4400000000 202 4797 21.0000000000 1 1 1455.3900000000 100.0000000000 55 100 531.8727272727 False False 524 650 629 568 540 637 674 456 606 333 602 297 473 579 567 573 693 483 240 656 607 629 567 632 611 308 533 530 563 530 620 554 616 373 598 582 716 641 488 406 521 481 573 221 587 448 300 559 662 589 659 539 558 209 463 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 5429 1463.0000000000 112 5429 48 48 1462.4300000000 1463.3400000000 0.9100000000 206 1008 0.8933333333 67 75 1462.9400000000 167.8889441904 48 100 466.2291666666 False False 270 586 512 379 565 533 532 498 361 593 614 409 471 467 481 901 361 535 582 701 502 869 459 389 408 649 469 355 356 346 407 209 380 333 327 473 396 402 464 720 330 444 488 261 544 324 333 391 5430 1475.9900000000 112 5430 27 25 1475.5200000000 1476.5900000000 1.0700000000 211 616 0.5000000000 6 26 1475.9700000000 217.6328582321 25 100 138.0400000000 False False 68 333 73 116 317 76 61 361 61 97 68 92 102 58 73 267 93 76 312 60 205 77 84 255 66 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- Alkane M000535 101 n- C15H32 InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3 629-62-9 ChEBI:28897 C08388 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- A150001 101 C15H32 629-62-9 True False False 1 5431 1500.0000000000 112 5431 55 55 1499.8900000000 1500.1200000000 0.2300000000 221 4644 0.9545454545 8 22 1500.0000000000 2153.2799074035 55 100 9112.7090909090 False False 9201 9853 9362 10147 8970 9689 9234 6322 9339 7376 9240 9976 6155 9959 7977 10001 9788 9391 10538 9805 8608 9396 8959 8893 9751 11209 10069 9808 9681 8465 8323 9772 9722 8941 8649 9370 9627 9987 9352 8679 9112 9275 9176 9607 8933 7293 8145 7029 9082 9507 8939 9289 9089 9178 7961 5432 1508.1200000000 112 5432 12 10 1507.6700000000 1508.4100000000 0.7400000000 226 3611 3.0000000000 1 1 1508.1200000000 100.0000000000 10 100 77.6000000000 False False 60 86 60 166 54 64 67 76 78 65 2027729e-091c-4f23-87aa-2d40d8a5c67c Pyroglutamic acid Lactam M000037 101 DL- C5H7NO3 InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) 149-87-1 ChEBI:16010 C01879 pyroglutamate 4f0fa9b6-514f-4ff4-98cc-0009bc08eb80 Pyroglutamic acid (2TMS) A153002 101 C11H23NO3Si2 213608-51-6 True False False 1 5433 1521.8500000000 112 5433 55 55 1521.4300000000 1522.3500000000 0.9200000000 232 4845 0.8750000000 7 8 1521.8500000000 174.5661269742 55 100 1061.3090909090 False False 553 926 839 1624 981 1230 1007 189 950 157 1293 1676 106 1186 250 1055 1145 1344 2281 1366 209 423 437 817 792 1979 990 1741 1016 1140 935 1489 618 1222 511 1385 682 2057 1511 1431 1051 1272 857 1634 1132 517 1536 250 1503 1201 647 1035 1405 1776 1013 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate 0929c255-892a-4196-b906-54a5d809fa72 Glutamic acid (2TMS) A154002 101 C11H25NO4Si2 True False False 1 5434 1527.7200000000 112 5434 48 48 1527.2400000000 1528.2000000000 0.9600000000 234 4162 0.6896551724 20 29 1527.6400000000 325.8816982445 48 100 1292.5416666666 False False 671 1090 392 1941 1601 1102 536 1024 1630 2442 1022 1160 219 2201 3040 372 463 695 1108 641 2263 1476 2015 1221 1366 714 1884 725 2002 642 1326 433 687 1920 2309 1044 1784 821 2784 1611 1314 601 488 628 1190 1602 2764 1078 5435 1538.1200000000 112 5435 64 51 1537.6400000000 1538.5700000000 0.9300000000 240 13762 1.0000000000 1 1 1538.1200000000 100.0000000000 51 100 165.7450980392 False False 146 282 164 193 180 144 109 76 167 217 261 141 113 159 155 172 63 206 145 184 165 133 264 232 239 107 136 170 153 224 191 68 146 178 180 249 234 112 137 87 249 211 208 87 185 142 120 78 163 183 145 5436 1552.7400000000 112 5436 19 15 1551.9900000000 1553.4200000000 1.4300000000 248 3983 2.0000000000 2 2 1552.6200000000 100.0000000000 15 100 72.7333333333 False False 128 72 61 66 65 68 68 111 58 70 68 59 66 55 76 5437 1561.3800000000 112 5437 60 40 1560.1900000000 1562.3500000000 2.1600000000 253 5943 1.0000000000 1 1 1561.3800000000 100.0000000000 40 100 88.8000000000 False False 60 63 93 93 79 65 88 70 69 87 63 74 81 97 129 80 97 125 102 67 115 78 88 81 102 89 85 94 101 81 167 84 97 64 89 106 85 105 97 62 5438 1568.8800000000 112 5438 55 48 1568.5300000000 1569.4200000000 0.8900000000 256 10183 1.0000000000 1 1 1568.8800000000 100.0000000000 48 100 293.1666666666 False False 237 559 396 286 165 222 217 130 189 373 259 193 210 221 580 199 395 242 150 378 500 257 342 460 252 255 232 308 218 220 499 165 473 451 328 276 261 173 246 155 414 186 208 218 280 352 552 190 5439 1583.5300000000 112 5439 29 27 1582.9500000000 1583.8800000000 0.9300000000 262 2556 0.6764705882 32 34 1583.4800000000 136.4175399597 27 100 313.1111111111 False False 322 623 242 419 415 79 63 142 342 494 600 412 340 415 498 71 307 111 440 79 132 276 123 532 292 481 204 5440 1594.4400000000 112 5440 32 21 1593.3600000000 1595.2900000000 1.9300000000 269 11588 1.0000000000 1 1 1594.4400000000 100.0000000000 21 100 77.3333333333 False False 90 78 57 93 65 102 60 66 63 114 60 71 55 84 66 72 71 68 89 101 99 5441 1599.7500000000 112 5441 23 19 1598.9700000000 1600.2100000000 1.2400000000 272 11479 1.0000000000 1 1 1599.7500000000 100.0000000000 19 100 77.1052631578 False False 71 92 73 65 79 61 61 57 64 105 80 84 90 102 84 81 61 80 75 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 5442 1612.2700000000 112 5442 48 48 1611.9000000000 1612.5100000000 0.6100000000 276 342 0.8461538461 29 52 1612.2600000000 438.7969276051 48 100 1157.6250000000 False False 248 723 1375 982 561 1489 1719 1098 870 893 1473 1154 2608 836 887 2760 805 636 513 1532 1741 685 1342 1243 761 1166 1388 743 551 357 1499 431 3545 1366 676 1155 1073 1048 606 645 1361 2352 2043 294 998 1753 716 866 5443 1631.4200000000 112 5443 20 14 1630.5600000000 1632.2500000000 1.6900000000 284 3072 3.0000000000 1 1 1631.4200000000 100.0000000000 14 100 72.0714285714 False False 73 75 74 61 61 84 57 81 58 56 70 86 110 63 5444 1644.8200000000 112 5444 39 32 1644.2800000000 1645.2000000000 0.9200000000 289 6322 1.0000000000 1 1 1644.8200000000 100.0000000000 32 100 106.1875000000 False False 94 130 59 97 89 149 71 95 66 101 127 146 109 108 167 79 83 81 152 111 129 114 80 73 79 146 94 156 69 121 155 68 5445 1665.0800000000 112 5445 50 45 1664.3400000000 1665.5300000000 1.1900000000 296 2419 4.5000000000 2 2 1665.0400000000 100.0000000000 45 100 184.9333333333 False False 90 393 190 162 227 139 124 133 202 167 155 247 193 233 258 90 111 102 173 249 96 323 275 136 189 259 73 81 278 55 332 252 170 143 191 163 142 112 196 271 200 158 275 230 84 5446 1705.1200000000 112 5446 54 43 1704.3000000000 1705.5400000000 1.2400000000 318 9285 1.0000000000 1 2 1705.1000000000 105.7088125153 43 100 121.1162790697 False False 167 66 163 92 130 125 167 131 112 162 186 86 86 127 95 161 128 227 65 124 167 116 80 163 141 124 95 202 110 54 178 82 68 110 109 73 104 136 80 125 124 89 78 5447 1716.0900000000 112 5447 20 16 1715.8000000000 1716.5700000000 0.7700000000 322 7987 1.0000000000 1 1 1716.0900000000 100.0000000000 16 100 69.4375000000 False False 77 71 78 68 76 60 77 61 56 85 67 69 68 71 76 51 5448 1720.4500000000 112 5448 49 43 1719.9100000000 1720.8300000000 0.9200000000 324 3108 0.7500000000 5 12 1720.4500000000 135.3382491319 43 100 135.0000000000 False False 153 77 167 93 138 126 137 230 124 184 196 90 96 71 132 161 132 331 62 81 80 267 204 106 152 259 110 147 138 108 156 74 142 110 155 70 117 64 101 171 115 68 110 5449 1745.6600000000 112 5449 51 48 1745.1800000000 1746.0400000000 0.8600000000 333 2256 2.0000000000 1 1 1745.6600000000 100.0000000000 48 100 308.7291666666 False False 330 109 285 312 275 344 349 516 349 99 365 377 328 273 165 174 340 324 360 832 110 249 204 592 376 270 345 548 225 344 390 334 210 431 240 235 252 381 242 262 222 244 343 72 342 335 275 240 5450 1756.5800000000 112 5450 37 31 1755.8100000000 1757.2000000000 1.3900000000 337 13473 1.0000000000 1 1 1756.5800000000 100.0000000000 31 100 74.9354838709 False False 67 107 66 81 68 59 66 94 109 64 59 66 99 95 79 56 72 70 64 95 60 99 73 70 66 77 63 81 60 80 58 5451 1765.5000000000 112 5451 56 46 1764.9400000000 1766.3700000000 1.4300000000 339 3706 3.0000000000 1 1 1765.5000000000 100.0000000000 46 100 231.6956521739 False False 119 126 271 166 329 154 109 264 250 238 177 246 177 594 188 119 90 109 143 435 99 373 337 168 141 378 120 184 76 359 82 487 388 266 182 301 160 277 163 261 241 148 213 368 445 137 5452 1774.7800000000 112 5452 57 45 1773.9900000000 1775.3900000000 1.4000000000 340 5460 1.0000000000 1 1 1774.7800000000 100.0000000000 45 100 131.8222222222 False False 144 91 181 100 137 129 169 143 120 189 169 113 119 79 69 182 179 85 116 91 119 242 142 99 144 204 111 153 169 235 86 161 112 89 93 179 78 140 103 85 92 168 120 105 98 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- Alkane M000539 101 n- C18H38 InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 593-45-3 ChEBI:32926 C19641 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- A180008 101 C18H38 593-45-3 True False False 1 5453 1800.0000000000 112 5453 55 55 1799.8200000000 1800.2000000000 0.3800000000 347 5030 1.0000000000 11 23 1800.0000000000 833.7801570755 55 100 11256.5818181818 False False 11990 12350 11406 12750 9969 11044 11654 7666 11909 9689 10166 11263 8068 11701 10178 12547 12165 11287 11712 12028 10713 11899 11840 11435 11718 12373 12741 12715 11916 10101 9753 12206 12584 11818 10922 11307 12990 11766 12015 11198 12370 12209 11577 10488 11492 9322 9055 8631 11989 11534 11545 11306 11805 11146 9091 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 5454 1811.5800000000 112 5454 48 48 1811.2800000000 1812.4900000000 1.2100000000 348 162 0.9237288135 89 118 1811.6000000000 285.0982973711 48 100 2241.5416666666 False False 2180 2213 2317 2030 2114 2065 2195 2244 2090 2799 2301 2027 2162 2075 3260 2158 2270 2126 2217 2255 2789 2241 2594 2201 2041 2111 2082 2247 2014 2217 1946 2227 2723 1968 2140 2172 1992 2125 2860 2161 2159 2055 2178 2234 2222 2197 2341 2259 5455 1815.5200000000 112 5455 38 38 1814.0300000000 1816.2600000000 2.2300000000 348 163 0.8461538461 37 39 1815.5500000000 217.3134575670 38 100 1596.8684210526 False False 1945 210 2185 1937 1818 1576 1851 1970 952 1828 1529 1963 849 1997 2103 2057 1890 1912 1802 1974 856 2065 577 1789 1538 1883 545 898 1810 579 1980 1953 1784 1874 1830 1896 1276 1200 5456 1839.8400000000 112 5456 48 48 1839.3800000000 1840.4300000000 1.0500000000 358 1945 32.0000000000 1 1 1839.8400000000 100.0000000000 48 100 466.1041666666 False False 377 739 439 385 480 574 465 481 173 336 669 437 633 561 456 545 390 509 516 371 342 622 622 870 385 425 491 557 441 530 446 312 366 402 520 558 548 367 270 551 263 444 625 114 580 527 274 385 5457 1848.4500000000 112 5457 45 33 1847.5800000000 1849.2300000000 1.6500000000 362 2150 0.1851851851 9 54 1848.5500000000 248.5471609901 33 100 129.5757575757 False False 137 394 159 73 78 64 133 102 111 68 87 742 141 83 162 110 80 61 82 136 157 127 158 57 74 135 64 72 98 73 84 96 78 5458 1857.7400000000 112 5458 17 15 1857.3000000000 1858.0400000000 0.7400000000 365 2281 0.1923076923 6 26 1857.6600000000 144.1414569806 15 100 123.3333333333 False False 101 257 111 91 68 63 430 130 69 84 69 111 126 71 69 5459 1866.0300000000 112 5459 58 42 1865.1200000000 1867.0200000000 1.9000000000 370 6151 1.0000000000 1 1 1866.0300000000 100.0000000000 42 100 98.7142857142 False False 107 96 76 96 126 73 114 78 90 100 123 130 124 137 86 77 95 57 150 103 128 86 140 91 83 110 59 95 99 80 112 91 110 103 100 63 71 60 93 87 144 103 5460 1874.7500000000 112 5460 55 48 1874.1600000000 1875.4200000000 1.2600000000 372 762 5.0000000000 1 1 1874.7500000000 100.0000000000 48 100 224.6041666666 False False 286 751 319 89 104 183 113 184 73 183 135 120 181 182 184 198 1106 633 135 162 299 135 160 280 123 144 170 529 92 306 156 289 289 111 104 150 137 105 242 157 159 199 120 326 129 198 206 145 5461 1883.2100000000 112 5461 25 18 1882.6700000000 1884.0900000000 1.4200000000 373 9137 1.0000000000 1 1 1883.2100000000 100.0000000000 18 100 71.8888888888 False False 75 57 88 61 76 108 53 56 58 60 80 67 73 76 76 79 72 79 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane Alkane M000543 101 n- C19H40 InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 ChEBI:32927 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane A190001 101 C19H40 True False False 1 5462 1900.0000000000 112 5462 55 55 1899.8700000000 1900.1500000000 0.2800000000 382 5279 1.0000000000 12 34 1900.0000000000 830.7455798594 55 100 11642.6181818182 False False 12650 12481 12177 13407 10979 11910 10805 8270 12178 10145 10916 12084 7187 12622 10405 12295 12450 11718 12110 12311 11276 12618 12804 11567 12186 12872 13112 12817 12042 9802 10204 12766 12488 12142 11200 12192 13900 12161 11552 11357 12676 12267 12067 11243 12214 10200 9967 8603 11377 11596 12306 11545 12618 11787 9720 5463 1908.2100000000 112 5463 37 37 1907.6100000000 1908.9300000000 1.3200000000 385 8135 1.0000000000 1 2 1908.1700000000 100.0000000000 37 100 142.1351351351 False False 263 611 416 101 77 93 74 93 61 91 103 108 102 740 96 83 86 62 94 77 67 128 84 334 104 110 87 83 110 60 65 80 72 214 69 107 54 5464 1916.3500000000 112 5464 38 36 1915.8900000000 1917.1000000000 1.2100000000 387 2774 9.0000000000 1 1 1916.3500000000 100.0000000000 36 100 230.3333333333 False False 650 1607 354 86 76 79 218 54 144 77 83 115 146 67 68 652 79 107 257 60 297 182 73 231 65 552 71 683 200 173 84 63 414 89 60 76 79a3773a-2d31-4e93-810d-9f040895a4ab NA A194006 101 True False False 1 5465 1929.8300000000 112 5465 48 48 1929.4200000000 1930.4100000000 0.9900000000 391 3215 0.8571428571 15 21 1929.7900000000 192.9768192619 48 100 648.7500000000 False False 450 920 461 593 709 584 657 469 583 932 703 547 740 780 770 717 465 515 633 1021 755 714 755 792 632 651 621 589 685 692 655 371 643 511 844 599 738 442 621 678 611 580 852 188 592 829 592 659 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 5466 1939.9800000000 112 5466 48 48 1939.2600000000 1940.5200000000 1.2600000000 397 1378 0.7956204379 112 137 1939.9200000000 305.7237884662 48 100 1524.9791666666 False False 1706 2682 1530 1193 1477 1395 1930 2142 736 537 1723 1422 2037 1181 500 2711 1408 2358 2465 2970 531 2576 837 1692 1830 2404 1023 2568 1192 1598 1236 1718 475 1074 1219 2183 1202 2006 456 2254 356 1450 1549 1446 1674 939 379 1229 5467 1954.9700000000 112 5467 12 10 1954.4100000000 1955.3000000000 0.8900000000 400 4979 1.0000000000 2 2 1954.8300000000 100.0000000000 10 100 66.7000000000 False False 73 61 63 58 66 58 68 59 91 70 5468 1997.4200000000 112 5468 50 46 1996.8900000000 1997.8800000000 0.9900000000 413 490 7.0000000000 2 2 1997.4200000000 100.0000000000 46 100 220.0000000000 False False 416 583 147 185 147 289 299 143 262 164 206 136 146 258 442 270 173 72 216 403 202 273 141 215 171 338 213 243 208 220 175 77 148 193 155 152 230 269 64 205 276 379 202 162 130 122 5469 2044.3400000000 112 5469 69 55 2043.3900000000 2044.8400000000 1.4500000000 429 3745 3.0000000000 1 1 2044.3400000000 100.0000000000 55 100 133.3090909090 False False 74 110 115 109 103 124 158 89 123 110 161 179 66 109 100 125 117 114 194 141 135 132 114 142 139 136 116 483 149 154 125 131 117 123 117 141 96 133 138 130 100 136 151 138 96 122 138 124 133 140 110 129 130 168 145 5470 2070.8000000000 112 5470 60 48 2069.9800000000 2071.2900000000 1.3100000000 438 2823 9.0000000000 1 1 2070.8000000000 100.0000000000 48 100 156.0416666666 False False 143 294 164 175 161 123 167 148 106 159 146 133 181 169 119 190 160 183 178 202 100 196 163 172 182 155 191 217 191 156 150 149 99 97 146 157 135 134 133 200 77 147 184 132 156 111 114 145 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 5471 2078.5700000000 112 5471 48 48 2077.8000000000 2078.9800000000 1.1800000000 441 3994 0.8066298342 119 181 2078.5000000000 375.1151711752 48 100 1422.0833333333 False False 778 1782 654 1373 1220 1399 2017 1588 1353 1159 1277 1497 1825 1545 1016 2035 751 1872 1839 2136 1199 1882 1227 1681 1909 1643 1255 2404 1383 1051 1372 657 1102 1171 1537 1683 1449 1506 1082 2069 804 1600 1464 744 1262 1536 888 1584 565ff3af-8afa-4ee9-9fc4-6b119784a5bb Uric acid Purine M000699 101 C5H4N4O3 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 69-93-2 ChEBI:17775 C00366 urate 18c9bf1b-a685-4b88-bab4-8661b23bf501 Uric acid (4TMS) A211006 101 C17H36N4O3Si4 True False False 1 5472 2089.1400000000 112 5472 17 16 2088.8500000000 2090.0000000000 1.1500000000 445 859 0.0952380952 47 63 2089.1400000000 141.8411867967 16 100 84.2500000000 False False 71 231 58 80 55 72 81 84 72 160 58 51 64 78 78 55 5473 2114.5400000000 112 5473 64 55 2114.1700000000 2115.0600000000 0.8900000000 451 12351 0.6666666666 1 3 2114.5400000000 190.5730793015 55 100 325.1636363636 False False 525 193 465 453 187 440 213 156 498 414 206 215 102 422 206 503 516 209 431 164 209 388 465 146 349 490 451 432 499 168 211 430 434 198 166 409 453 439 502 178 366 479 481 130 186 378 125 126 198 226 132 483 463 410 166 5474 2130.2300000000 112 5474 32 28 2129.6200000000 2130.9500000000 1.3300000000 456 7539 1.0000000000 1 1 2130.2300000000 100.0000000000 28 100 68.3928571428 False False 62 72 63 60 56 70 72 80 68 74 78 80 71 55 63 67 85 58 56 63 72 79 82 71 69 68 61 60 5475 2136.8400000000 112 5475 48 48 2136.3300000000 2137.3200000000 0.9900000000 457 1639 27.0000000000 1 1 2136.8400000000 100.0000000000 48 100 3271.2708333333 False False 3583 2161 3156 3591 3188 3672 3318 3424 3545 3514 3381 3560 3328 3183 3598 3062 3203 3289 3125 3244 3313 3008 3195 3322 3617 3074 3008 3220 3187 3040 3381 3142 3081 3637 3351 3474 3589 3369 3291 3226 2362 3150 3140 3239 3579 3679 3069 3153 5476 2138.3400000000 112 5476 7 7 2137.8300000000 2138.5500000000 0.7200000000 458 10038 1.0000000000 1 1 2138.3400000000 100.0000000000 7 100 2801.0000000000 False False 2543 2891 2707 2614 2940 3044 2868 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 5477 2200.0000000000 112 5477 55 55 2199.8500000000 2200.1800000000 0.3300000000 475 2785 0.9333333333 13 45 2200.0000000000 1903.5510720708 55 100 10753.2727272727 False False 11387 9855 11313 11616 9834 11269 10975 6871 11104 9148 9930 11082 6769 11644 9430 12167 12057 10628 11443 11487 10285 11515 11298 11456 10967 11814 11951 11936 12112 9410 9318 12316 11805 11359 10217 11969 12500 11551 11159 10641 11530 12026 11683 10438 10340 8775 8830 7834 11125 10778 10602 10449 11743 10848 8841 5478 2216.4200000000 112 5478 59 47 2215.3600000000 2217.4200000000 2.0600000000 477 6856 1.0000000000 2 3 2216.4200000000 100.0950596189 47 100 108.9361702127 False False 101 175 95 101 101 63 118 91 110 102 110 111 149 101 99 160 127 109 111 194 71 170 167 101 138 65 159 109 66 79 126 97 95 71 73 113 124 77 138 71 111 92 90 121 108 63 97 5479 2223.2300000000 112 5479 26 23 2222.7700000000 2224.2900000000 1.5200000000 478 11100 1.0000000000 1 1 2223.2300000000 100.0000000000 23 100 69.9130434782 False False 54 74 69 73 63 71 78 71 115 52 73 61 76 76 89 59 68 61 68 66 54 65 72 5480 2241.2600000000 112 5480 75 55 2240.2700000000 2242.5800000000 2.3100000000 483 6224 0.6666666666 2 3 2240.5700000000 126.5711541583 55 100 206.3272727272 False False 111 134 214 230 212 153 168 143 210 240 255 249 180 190 250 182 192 295 182 164 228 163 164 230 212 210 175 423 196 236 227 197 166 237 183 182 109 209 170 240 168 203 152 271 207 202 297 194 268 191 183 258 193 229 221 5481 2247.8900000000 112 5481 41 32 2246.9700000000 2248.4100000000 1.4400000000 485 6827 1.0000000000 2 2 2248.1000000000 100.0000000000 32 100 95.8750000000 False False 83 103 83 83 53 82 61 92 131 108 79 75 114 138 101 61 86 76 125 124 89 102 106 144 84 71 73 159 120 55 82 125 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 5482 2278.2400000000 112 5482 48 48 2277.5900000000 2279.0400000000 1.4500000000 492 1494 0.8173913043 76 115 2278.2100000000 685.3014135874 48 100 4122.9583333333 False False 3361 3902 4375 4011 4282 3986 4394 4135 3829 4296 4576 4261 4502 4417 3638 4266 4652 4955 4382 4352 3838 4618 4350 4898 4026 4648 3936 5236 4645 2899 4388 3305 3344 4004 4045 4507 4157 3926 3267 5469 2608 3904 4356 3078 4185 4158 3567 3968 5483 2283.9400000000 112 5483 49 46 2283.1200000000 2284.7800000000 1.6600000000 493 9436 1.0000000000 1 1 2283.9400000000 100.0000000000 46 100 139.5869565217 False False 108 250 103 179 166 123 176 138 95 155 152 130 117 120 135 202 151 117 160 205 124 143 160 147 102 180 179 159 81 134 118 106 68 104 157 168 97 110 165 138 156 115 143 155 105 125 5484 2326.3600000000 112 5484 9 9 2326.0100000000 2326.7900000000 0.7800000000 505 1 0.2857142857 33 35 2326.5300000000 100.0000000000 9 100 103.5555555555 False False 156 59 156 77 91 114 75 59 145 5485 2518.6900000000 112 5485 28 22 2517.5900000000 2519.4200000000 1.8300000000 549 11917 1.0000000000 1 1 2518.6900000000 100.0000000000 22 100 74.3636363636 False False 54 57 101 68 60 64 60 132 66 57 96 89 74 95 74 79 60 62 95 62 64 67 5486 2564.6400000000 112 5486 71 47 2563.5900000000 2565.9200000000 2.3300000000 559 10585 1.0000000000 1 1 2564.6400000000 100.0000000000 47 100 79.4680851063 False False 117 118 87 82 76 61 84 76 59 72 103 70 96 67 64 93 95 86 76 75 84 75 82 67 69 89 76 75 99 63 62 89 111 75 90 59 71 59 57 67 102 76 56 73 90 101 61 5487 2616.6300000000 112 5487 47 47 2616.0500000000 2617.0900000000 1.0400000000 569 1135 17.0000000000 2 2 2616.6200000000 100.0000000000 47 100 1539.6808510638 False False 1589 1506 1558 1385 1341 1325 1428 1499 1672 1625 1363 1557 1618 1420 1970 1462 1561 1497 1456 1543 1782 1561 1709 1449 1409 1480 1552 1502 1696 1569 1603 1605 1690 1642 1398 1615 1566 1518 1759 1502 1406 1307 1563 1557 1352 1852 1346 5488 2620.2100000000 112 5488 26 26 2619.1600000000 2620.8800000000 1.7200000000 569 1262 2.0000000000 1 1 2620.2100000000 100.0000000000 26 100 1010.2692307692 False False 258 1155 459 1281 1196 1221 1113 798 682 1700 113 1498 1339 904 1227 1076 1322 1136 745 1053 1404 320 776 1285 1596 610 5489 2621.6600000000 112 5489 18 18 2621.3400000000 2622.7600000000 1.4200000000 569 1110 0.8181818181 39 44 2621.6300000000 159.1450418819 18 100 1307.0000000000 False False 591 1387 1398 1385 1618 89 1345 1369 1621 1462 1498 1148 1494 1364 1446 1534 1419 1358 5490 2786.3200000000 112 5490 77 51 2785.3500000000 2787.3100000000 1.9600000000 615 5304 0.5000000000 1 4 2786.3800000000 176.6709041280 51 100 103.3921568627 False False 123 141 117 84 120 80 130 136 89 59 116 64 86 114 99 159 105 75 121 129 76 124 125 97 125 97 160 78 110 118 85 103 113 139 67 102 103 111 100 90 66 140 87 87 67 78 62 114 124 114 64 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- Alkane M000563 101 n- C28H58 InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 630-02-4 ChEBI:32943 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- A280001 101 C28H58 630-02-4 True False False 1 5491 2800.0000000000 112 5491 55 55 2799.7300000000 2800.2100000000 0.4800000000 617 4134 0.8214285714 13 28 2800.0000000000 373.5174445072 55 100 3787.9636363636 False False 4327 3510 4560 4045 3175 3982 3616 2183 4311 4112 3539 3393 2162 4577 2984 3911 4530 3418 4536 3387 3282 4275 3780 3552 4815 4570 4148 4412 4658 3410 2900 4222 4100 3615 3517 4198 4742 4009 4140 3392 4068 4440 4720 3391 2937 4034 3052 2586 3146 3303 3114 4502 4471 3700 2879 5492 2876.9400000000 112 5492 7 7 2876.4100000000 2877.2900000000 0.8800000000 639 8759 1.0000000000 1 1 2876.9400000000 100.0000000000 7 100 79.8571428571 False False 65 61 84 100 78 88 83 5493 3200.0000000000 112 5493 55 55 3199.4600000000 3200.4200000000 0.9600000000 712 5154 3.6666666666 1 3 3200.0000000000 136.1229446930 55 100 980.5818181818 False False 1108 577 1556 1046 639 1437 564 274 1489 1657 726 634 323 1126 474 923 1216 582 1376 672 531 1339 1301 734 1589 1095 1061 1038 1486 535 590 1247 1166 614 644 1196 1189 1203 2009 604 1052 1122 1851 825 470 1317 438 368 579 601 485 1687 1295 1601 671 5494 3600.0000000000 112 5494 82 52 3598.6400000000 3601.5700000000 2.9300000000 805 11217 1.0000000000 1 1 3600.0000000000 100.0000000000 52 100 118.4038461538 False False 100 53 186 128 139 150 63 57 181 139 121 122 59 88 66 96 123 135 100 142 113 118 152 127 63 145 142 74 85 156 103 104 143 100 104 200 67 105 171 227 80 100 171 73 140 90 124 68 153 148 151 112 5495 956.5200000000 113 5495 27 24 955.9900000000 956.9300000000 0.9400000000 1 14856 1.0000000000 1 1 956.5200000000 100.0000000000 24 100 94.1250000000 False False 70 84 114 99 123 75 116 111 99 87 111 76 100 110 94 78 93 89 88 67 98 88 86 103 5496 959.7100000000 113 5496 55 53 959.2700000000 960.4900000000 1.2200000000 3 9188 1.0000000000 1 2 959.7800000000 100.0000000000 53 100 448.4339622641 False False 1041 1693 3614 342 328 192 212 243 196 229 318 266 184 256 220 305 380 211 259 2431 281 324 384 239 334 346 339 342 238 202 301 391 734 289 1122 235 225 342 299 213 245 315 383 167 244 126 61 223 851 314 270 221 247 5497 966.0900000000 113 5497 40 31 965.1900000000 966.7400000000 1.5500000000 7 6885 1.0000000000 1 1 966.0900000000 100.0000000000 31 100 88.2580645161 False False 64 71 119 69 100 100 75 61 88 129 60 63 134 85 79 84 95 90 80 100 69 73 99 76 119 86 62 101 107 124 74 5498 969.6200000000 113 5498 55 55 969.2300000000 970.6000000000 1.3700000000 8 7285 1.0000000000 2 8 969.6200000000 532.1664012674 55 100 2440.5636363636 False False 2964 2315 1388 3046 2763 1890 1122 2094 3144 3698 1479 2590 2391 2452 2671 2964 1140 2594 3640 993 2847 2697 3017 2647 2828 2782 2934 2707 2954 2371 1431 2919 2968 2666 2606 2109 1621 1617 3020 2779 3024 3037 2929 2725 2767 2476 1924 1990 755 990 2517 3097 2751 3101 1290 5499 973.1300000000 113 5499 7 7 972.8100000000 973.3400000000 0.5300000000 9 8178 1.0000000000 1 1 973.1300000000 100.0000000000 7 100 93.8571428571 False False 76 58 80 54 243 57 89 5500 976.3500000000 113 5500 55 48 974.9600000000 977.6600000000 2.7000000000 9 12029 1.0000000000 1 1 976.3500000000 100.0000000000 48 100 373.6666666666 False False 388 474 420 360 531 412 358 204 264 375 399 395 356 325 350 245 334 316 574 372 401 377 243 448 350 292 365 248 319 414 414 494 383 356 327 385 406 408 384 352 329 216 406 456 504 441 384 382 5501 982.7600000000 113 5501 7 7 982.4200000000 983.1800000000 0.7600000000 9 10618 1.0000000000 1 1 982.7600000000 100.0000000000 7 100 79.5714285714 False False 100 94 92 83 72 59 57 5502 988.7300000000 113 5502 25 21 988.0100000000 989.5400000000 1.5300000000 11 14344 1.0000000000 1 1 988.7300000000 100.0000000000 21 100 74.5714285714 False False 82 91 75 58 60 78 88 78 61 75 88 70 67 81 83 68 86 70 67 65 75 5503 995.5500000000 113 5503 65 49 994.8600000000 996.2000000000 1.3400000000 16 13022 1.0000000000 1 1 995.5500000000 100.0000000000 49 100 140.0204081632 False False 153 148 82 176 116 117 112 210 149 116 98 109 183 131 159 52 157 153 134 182 119 134 147 124 182 116 136 107 95 190 213 139 128 141 100 115 102 212 190 165 145 145 152 157 97 188 170 141 74 dbf497d1-4529-4457-841e-9d33cdf22b1c Decane, n- Alkane M000515 101 n- C10H22 InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3 124-18-5 ChEBI:41808 dbf497d1-4529-4457-841e-9d33cdf22b1c Decane, n- A100003 101 C10H22 124-18-5 True False False 1 5504 1000.0000000000 113 5504 55 55 999.8300000000 1000.1200000000 0.2900000000 17 6251 0.8571428571 4 7 1000.0000000000 189.7096808100 55 100 2891.4181818181 False False 2933 2468 3131 2928 2887 3350 2621 2705 2973 3573 3157 2760 2634 3148 2532 2779 2598 2734 3541 1858 3095 3112 3131 2836 3130 3116 3054 2978 3034 2966 2843 3097 3226 2687 2677 3201 2984 2994 2809 2767 2992 3228 3284 2918 2436 3162 2942 2560 1985 2354 2519 3268 3049 3057 2227 5505 1004.4600000000 113 5505 42 42 1003.4600000000 1005.4100000000 1.9500000000 20 5512 1.0000000000 1 1 1004.4600000000 100.0000000000 42 100 294.5238095238 False False 350 368 359 217 300 91 210 375 118 221 294 227 365 134 346 424 378 409 320 250 410 307 322 350 309 377 391 341 254 373 376 316 347 317 397 108 244 345 252 226 185 67 5506 1007.8200000000 113 5506 28 28 1006.8600000000 1008.5800000000 1.7200000000 20 9749 1.0000000000 1 1 1007.8200000000 100.0000000000 28 100 1072.8214285714 False False 81 2038 237 2301 1820 88 1711 1090 1027 1251 1423 1491 780 159 410 73 2236 2063 1207 966 387 206 1542 1224 1664 493 758 1313 5507 1009.3100000000 113 5507 19 19 1008.9300000000 1010.2200000000 1.2900000000 21 8308 1.0000000000 1 1 1009.3100000000 100.0000000000 19 100 1134.0000000000 False False 253 1812 2506 1847 2767 611 1351 2031 140 149 1697 766 348 450 92 1244 1416 166 1900 5508 1014.6200000000 113 5508 55 55 1013.9900000000 1015.2000000000 1.2100000000 24 4265 1.0000000000 1 3 1014.6200000000 372.4444828829 55 100 1035.6909090909 False False 1029 888 1028 1300 1073 927 810 935 1197 1114 1011 1134 1049 782 1211 1096 1089 1121 1273 702 1119 1201 1116 1081 991 1042 1202 1096 1082 1037 953 1093 1087 1136 1052 1008 1212 1043 1132 1158 1173 1115 1087 1130 1112 765 825 601 710 823 987 1154 886 1059 926 5509 1019.1400000000 113 5509 54 54 1017.7600000000 1020.5100000000 2.7500000000 24 6498 1.0000000000 2 5 1019.2300000000 1187.2666826459 54 100 2738.7962962963 False False 2850 59 1296 3333 3039 1801 1741 3030 3201 3042 2599 2957 2690 3023 3225 2933 1618 3052 2964 1845 3250 3330 2967 3011 3316 3384 3228 3129 3411 2585 2313 3111 3671 2716 3103 1847 2478 1294 3098 3064 3280 3232 3540 3099 2855 2844 2609 2794 1723 1909 2660 3639 2923 2184 5510 1030.7600000000 113 5510 52 40 1029.9900000000 1031.7300000000 1.7400000000 29 13365 1.0000000000 1 1 1030.7600000000 100.0000000000 40 100 85.7750000000 False False 64 100 119 87 105 68 70 67 99 91 80 71 104 113 63 103 74 65 65 134 102 108 70 73 121 91 103 69 75 82 79 94 61 78 86 66 113 80 64 74 5511 1034.0000000000 113 5511 9 9 1033.8500000000 1034.2300000000 0.3800000000 30 6696 1.0000000000 1 1 1034.0000000000 100.0000000000 9 100 67.2222222222 False False 75 66 60 78 64 70 61 70 61 5512 1076.3000000000 113 5512 45 36 1075.1000000000 1077.6600000000 2.5600000000 46 4293 1.0000000000 1 1 1076.3000000000 100.0000000000 36 100 84.3888888888 False False 77 101 73 57 62 78 74 129 111 85 64 81 95 82 100 101 112 73 57 107 64 100 80 104 100 85 86 102 74 85 62 59 54 105 68 91 5513 1084.6900000000 113 5513 31 27 1084.1300000000 1085.9200000000 1.7900000000 48 9161 1.0000000000 1 1 1084.6900000000 100.0000000000 27 100 120.5925925925 False False 142 202 61 162 58 77 106 92 235 137 268 145 66 70 68 94 80 93 154 171 183 72 69 166 66 72 147 5514 1087.6200000000 113 5514 58 53 1086.2600000000 1088.0600000000 1.8000000000 48 7703 1.0000000000 1 1 1087.6200000000 100.0000000000 53 100 684.4339622641 False False 694 606 902 799 89 189 1099 847 1090 619 753 891 816 794 684 258 684 1080 164 575 842 930 876 470 1079 861 650 949 771 1102 851 742 782 187 99 208 1004 706 998 1049 862 819 667 475 372 668 196 348 641 702 700 965 71 5515 1104.2700000000 113 5515 55 53 1103.7500000000 1105.0800000000 1.3300000000 56 4494 6.5000000000 2 2 1104.2800000000 100.0000000000 53 100 577.6603773584 False False 225 169 429 224 250 199 241 2586 449 1301 1074 307 2013 2871 219 208 267 149 2130 253 200 272 1196 226 72 79 410 269 267 140 156 391 351 157 339 242 1033 231 126 220 205 991 235 1528 761 2016 160 112 1155 139 71 990 312 5516 1117.4600000000 113 5516 16 14 1117.1600000000 1118.4100000000 1.2500000000 63 11509 1.0000000000 1 1 1117.4600000000 100.0000000000 14 100 69.2857142857 False False 79 78 67 87 88 57 54 58 83 59 53 83 67 57 5517 1131.0600000000 113 5517 57 53 1130.3000000000 1131.9100000000 1.6100000000 70 1878 0.7500000000 3 4 1131.0400000000 358.5002567603 53 100 503.5660377358 False False 146 749 194 173 1157 539 546 119 495 2119 472 425 832 438 645 1158 335 274 998 271 95 155 154 263 79 386 236 144 1299 250 92 313 314 821 1372 228 600 205 136 263 321 295 122 943 523 581 867 1248 253 442 420 164 1020 5518 1146.2600000000 113 5518 58 48 1145.5100000000 1146.7600000000 1.2500000000 72 13875 1.0000000000 1 1 1146.2600000000 100.0000000000 48 100 111.1041666666 False False 120 200 134 114 102 86 85 139 86 79 138 55 113 92 72 107 90 159 113 113 145 115 145 87 91 114 143 119 98 86 118 138 168 86 80 102 107 101 133 104 130 107 89 125 104 119 84 98 5519 1162.3400000000 113 5519 56 55 1162.0300000000 1162.8000000000 0.7700000000 78 4723 0.7142857142 1 7 1162.3000000000 726.7480832853 55 100 332.7454545454 False False 247 296 204 330 330 225 261 491 267 288 363 614 384 214 426 242 205 346 615 227 396 248 251 289 258 526 249 348 244 354 253 300 246 428 335 259 228 447 329 388 231 334 296 640 315 302 630 453 238 193 349 229 294 513 333 5520 1167.5800000000 113 5520 40 31 1165.8800000000 1169.0300000000 3.1500000000 80 5615 1.0000000000 1 1 1167.5800000000 100.0000000000 31 100 77.8709677419 False False 85 68 90 78 67 57 60 69 101 59 55 72 77 105 83 61 102 57 69 114 97 81 89 83 70 69 97 58 87 88 66 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline 9605bd7c-d569-4828-ad7f-6ed100146953 Proline (1TMS) A117006 101 C8H17NO2Si True False False 1 5521 1178.6600000000 113 5521 40 40 1178.1600000000 1179.4300000000 1.2700000000 86 3774 0.8275862068 19 29 1178.6000000000 209.5284606448 40 100 1541.5250000000 False False 2712 1608 1224 1297 499 989 2337 323 1308 653 699 431 1759 3346 3836 2356 4921 3067 348 1870 1494 2217 392 3078 408 1641 951 1884 313 717 1997 773 2412 2201 617 650 2244 1210 356 523 5522 1182.9800000000 113 5522 53 53 1182.5900000000 1183.4400000000 0.8500000000 88 8478 1.0000000000 1 1 1182.9800000000 100.0000000000 53 100 316.1132075471 False False 291 271 382 273 340 225 333 336 366 295 323 268 336 319 356 273 278 403 241 355 278 332 196 372 402 319 369 323 240 273 386 361 254 242 357 300 343 377 291 347 331 348 370 253 309 331 359 207 232 352 368 377 291 5523 1189.3200000000 113 5523 11 10 1188.7700000000 1189.7900000000 1.0200000000 89 12259 1.0000000000 1 1 1189.3200000000 100.0000000000 10 100 73.9000000000 False False 104 91 55 71 101 55 61 68 70 63 5524 1195.1800000000 113 5524 50 43 1193.7200000000 1196.7600000000 3.0400000000 91 11072 1.0000000000 1 1 1195.1800000000 100.0000000000 43 100 132.3255813953 False False 162 184 291 124 116 135 63 104 90 90 62 84 85 484 86 91 341 81 132 68 132 98 211 87 62 129 78 163 315 198 128 77 86 63 62 72 86 73 68 214 84 87 244 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane Alkane M000424 101 n- C12H26 InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 112-40-3 ChEBI:28817 C08374 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane A120001 101 C12H26 112-40-3 True False False 1 5525 1200.0000000000 113 5525 55 55 1199.9400000000 1200.1100000000 0.1700000000 93 4641 0.9375000000 5 16 1200.0000000000 3119.9836089768 55 100 10071.7454545455 False False 11233 10856 9399 10984 10001 9923 8647 8559 11561 10233 9872 10067 8332 10953 9421 11454 8712 9191 11794 7609 10878 11025 11079 10091 11582 10884 11752 10244 10767 9442 9003 11029 11541 9695 10286 10195 10765 9111 10546 9858 11183 10312 11725 8203 10210 9465 9106 8644 7455 7899 10979 10537 10705 10200 8749 5526 1204.5800000000 113 5526 22 18 1204.3100000000 1204.9000000000 0.5900000000 95 6828 1.0000000000 1 1 1204.5800000000 100.0000000000 18 100 73.0555555555 False False 74 79 82 72 72 70 73 93 70 63 73 82 69 65 60 74 77 67 5527 1211.6500000000 113 5527 14 13 1211.0900000000 1211.9000000000 0.8100000000 96 4550 1.0000000000 1 1 1211.6500000000 100.0000000000 13 100 66.3076923076 False False 52 62 75 72 83 63 61 52 59 83 59 73 68 5528 1222.5600000000 113 5528 12 7 1221.9600000000 1223.0300000000 1.0700000000 103 9407 1.0000000000 1 1 1222.5600000000 100.0000000000 7 100 79.7142857142 False False 92 59 71 93 101 82 60 5529 1236.1400000000 113 5529 56 55 1235.3700000000 1236.9700000000 1.6000000000 108 7781 1.0000000000 1 1 1236.1400000000 100.0000000000 55 100 164.0363636363 False False 179 164 127 205 165 151 118 134 157 223 145 136 120 171 135 180 174 188 171 169 176 155 164 141 177 214 221 239 189 157 136 162 177 185 107 177 166 232 193 151 179 156 168 163 166 160 176 134 93 111 137 170 183 171 124 5530 1241.1900000000 113 5530 63 42 1239.8800000000 1242.1900000000 2.3100000000 110 11855 1.0000000000 1 1 1241.1900000000 100.0000000000 42 100 91.9285714285 False False 119 53 77 140 118 89 82 74 68 59 83 92 67 229 97 153 60 66 58 86 77 92 68 54 63 105 136 155 78 73 70 72 82 85 66 84 108 204 82 84 89 64 5531 1253.0900000000 113 5531 47 47 1252.3900000000 1253.6900000000 1.3000000000 114 4352 0.9122807017 53 57 1253.0500000000 160.7301760608 47 100 381.8723404255 False False 293 248 505 401 347 340 556 302 192 461 466 358 344 247 415 438 545 440 502 185 552 349 451 477 416 425 654 395 284 519 316 130 449 413 528 415 427 150 572 141 300 307 292 527 404 201 269 587ce5aa-008a-469c-ab39-82cc4d0ca779 Ethanolamine Alcohol (Amino) M000096 101 no C2H7NO InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 141-43-5 ChEBI:16000 C00189 ethanolamine 3771176a-f95b-494a-8172-e57260ac372c Ethanolamine (3TMS) A128002 101 C11H31NOSi3 5630-81-9 True False False 1 5532 1259.5100000000 113 5532 55 55 1259.2100000000 1259.8500000000 0.6400000000 118 3853 1.0000000000 14 18 1259.4500000000 257.1580082477 55 100 1969.8363636363 False False 1822 1928 1815 2251 1984 1846 1744 1837 1906 1970 1979 2363 1751 1680 1988 1946 1809 2117 2524 1899 1995 1771 1837 1913 2329 2358 1755 2030 1884 1920 1718 1984 1987 2152 1847 1847 1936 2379 2125 2048 1928 2145 1989 2199 2050 1716 1938 1679 1848 1819 1626 1938 2082 2531 1879 5533 1273.2200000000 113 5533 55 55 1272.8200000000 1274.0500000000 1.2300000000 121 5365 0.6363636363 5 11 1273.2200000000 459.7203350194 55 100 1464.0545454545 False False 1462 1299 1460 1485 1577 1527 1309 1251 1837 1477 1480 1331 1000 1695 839 1566 1639 1375 1876 1112 880 1672 1730 1346 1733 1736 1658 1539 1775 1390 1281 1764 1723 1322 1411 1614 1494 1729 1721 1462 1682 1555 1784 1341 1211 1487 1232 1257 1076 1336 886 1605 1714 1541 1239 5534 1278.9700000000 113 5534 102 46 1277.5300000000 1279.9900000000 2.4600000000 125 7507 1.0000000000 1 1 1278.9700000000 100.0000000000 46 100 89.5869565217 False False 90 97 64 66 125 84 78 62 54 117 119 119 86 99 103 66 81 84 94 122 136 89 103 102 84 69 63 87 109 74 88 116 85 69 102 73 94 81 102 63 67 115 67 86 99 88 5535 1290.0100000000 113 5535 63 48 1289.3300000000 1290.7600000000 1.4300000000 128 5697 1.0000000000 1 3 1289.9700000000 106.2036239091 48 100 93.4375000000 False False 76 162 79 119 90 79 74 63 88 74 75 84 117 74 112 89 74 114 115 85 61 133 124 95 85 79 105 126 126 93 90 63 67 109 121 92 108 57 107 144 78 72 73 62 100 113 98 61 5536 1296.2300000000 113 5536 48 46 1295.3800000000 1296.9700000000 1.5900000000 130 1988 0.1034482758 11 58 1296.3200000000 10164.3009945431 46 100 2576.5652173913 False False 1480 1769 13031 556 842 2830 7576 1423 621 69 1633 624 14612 216 15682 2019 2599 1208 5176 72 1630 206 1059 702 5383 253 1344 196 1126 2361 4672 470 255 339 1164 546 2263 75 1196 64 8140 7463 1266 735 304 1272 5537 1301.6300000000 113 5537 70 47 1299.5300000000 1302.2400000000 2.7100000000 132 4594 2.0000000000 1 1 1301.6300000000 100.0000000000 47 100 241.0212765957 False False 197 371 141 212 179 456 258 172 222 268 122 262 147 210 529 119 264 246 397 430 260 237 126 276 206 393 131 262 85 217 248 246 230 115 121 280 123 431 160 238 191 281 372 176 145 141 435 37e8fffb-70da-4399-b724-476bd8715ef0 Succinic acid Acid (Dicarboxylic) M000074 101 C4H6O4 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) 110-15-6 ChEBI:15741 C00042 succinate 1f4c55c2-6f41-4b79-b994-aacdf9d87c19 Succinic acid (2TMS) A134001 101 C10H22O4Si2 40309-57-7 True False False 1 5538 1309.2800000000 113 5538 48 48 1308.9300000000 1309.6300000000 0.7000000000 136 1808 0.7500000000 16 24 1309.2200000000 206.3141059671 48 100 588.2083333333 False False 495 809 554 468 501 578 454 445 602 1212 395 551 420 609 929 462 728 524 394 516 1458 402 716 504 384 379 641 534 443 375 425 375 1061 560 503 382 498 361 1297 438 945 420 420 550 445 489 1007 576 5539 1319.2500000000 113 5539 55 49 1318.5900000000 1319.7700000000 1.1800000000 140 3090 26.0000000000 1 2 1319.2900000000 151.8057604311 49 100 290.7959183673 False False 92 131 71 321 219 271 402 279 57 266 279 292 338 395 254 399 379 75 310 322 354 412 295 284 443 288 272 277 472 265 161 323 92 472 177 383 329 375 267 406 252 351 385 289 141 259 365 412 296 e2fc11e5-1887-46df-b415-82313ce9b2bd Uracil Pyrimidine M000456 101 C4H4N2O2 InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) 66-22-8 ChEBI:17568 C00106 uracil bf7f8255-92bc-49ba-9f9b-a8f55f1e7a6a Uracil (2TMS) A136001 101 C10H20N2O2Si2 10457-14-4 True False False 1 5540 1335.2400000000 113 5540 42 34 1334.5500000000 1336.0400000000 1.4900000000 147 6872 0.6666666666 2 3 1335.1800000000 100.0000000000 34 100 99.5000000000 False False 80 82 96 96 106 105 91 69 97 117 74 114 87 94 91 83 110 94 97 116 112 80 100 93 88 77 141 156 64 122 146 128 63 114 5541 1345.0800000000 113 5541 52 48 1344.6800000000 1345.4800000000 0.8000000000 153 3519 3.0000000000 1 1 1345.0800000000 100.0000000000 48 100 266.8750000000 False False 98 164 105 276 255 281 205 273 281 501 242 272 203 349 411 241 73 183 200 217 589 244 367 226 281 244 307 263 303 88 265 134 520 282 305 276 265 140 508 247 468 165 203 124 230 272 434 230 5542 1350.1100000000 113 5542 55 53 1349.7800000000 1350.6400000000 0.8600000000 154 4217 6.0000000000 1 1 1350.1100000000 100.0000000000 53 100 482.0566037735 False False 240 495 747 277 327 748 1136 146 362 396 175 108 803 78 425 2027 271 91 2043 61 269 394 494 832 173 360 264 466 380 695 290 337 256 400 754 420 604 329 264 295 305 654 162 334 233 288 1466 1403 337 336 298 115 386 5543 1365.0100000000 113 5543 57 44 1364.5000000000 1365.6300000000 1.1300000000 159 9174 1.0000000000 1 1 1365.0100000000 100.0000000000 44 100 123.5454545454 False False 135 95 179 83 52 80 146 149 136 125 176 105 150 242 100 91 56 170 81 164 90 95 94 162 71 152 79 148 85 67 71 163 115 139 218 150 175 193 140 64 100 140 70 140 5544 1374.2000000000 113 5544 56 37 1373.2700000000 1375.5600000000 2.2900000000 163 4124 1.0000000000 2 2 1374.7000000000 127.2518503678 37 100 98.1351351351 False False 59 85 119 64 69 113 103 138 78 90 79 229 84 207 87 117 72 98 64 85 58 74 101 97 103 122 72 65 79 142 78 176 124 80 69 80 71 5545 1381.3700000000 113 5545 59 43 1380.6900000000 1382.0900000000 1.4000000000 166 11647 1.0000000000 1 1 1381.3700000000 100.0000000000 43 100 93.7906976744 False False 62 104 116 99 70 94 118 98 87 132 117 117 89 93 80 101 52 126 81 107 79 77 76 115 119 114 95 84 114 74 73 115 86 83 66 70 100 114 65 99 106 67 99 5546 1390.3000000000 113 5546 54 48 1389.5100000000 1390.8100000000 1.3000000000 171 10452 1.0000000000 1 1 1390.3000000000 100.0000000000 48 100 186.6666666666 False False 103 299 159 186 228 142 157 109 214 295 189 154 137 204 304 211 199 178 165 289 255 251 216 142 177 183 203 165 160 154 114 106 214 185 206 128 183 144 294 170 198 152 179 107 192 166 225 169 5547 1405.7400000000 113 5547 54 48 1405.0800000000 1406.1100000000 1.0300000000 180 4948 6.0000000000 1 1 1405.7400000000 100.0000000000 48 100 190.5000000000 False False 106 253 120 154 205 148 235 263 99 120 266 229 222 129 82 321 192 324 297 212 140 428 138 206 237 249 134 360 190 220 115 119 75 67 154 231 162 181 120 327 112 161 227 98 207 146 178 185 5548 1408.8700000000 113 5548 52 50 1408.5400000000 1409.2700000000 0.7300000000 181 14067 1.0000000000 1 1 1408.8700000000 100.0000000000 50 100 133.4400000000 False False 188 119 111 109 129 126 148 254 121 220 114 211 92 178 122 123 73 94 289 117 106 82 90 81 138 109 86 78 87 76 149 135 156 182 96 119 117 115 181 91 254 78 255 129 145 174 103 123 89 110 5549 1411.2300000000 113 5549 25 23 1410.6400000000 1411.6600000000 1.0200000000 182 7312 1.0000000000 1 1 1411.2300000000 100.0000000000 23 100 111.2173913043 False False 76 132 54 74 147 78 117 126 94 69 267 110 110 156 88 69 137 73 69 182 94 126 110 f6a88d9f-29ce-44c8-a1c8-4ee014fd4701 NA A143003 101 True False False 1 5550 1418.4500000000 113 5550 55 55 1418.0700000000 1418.7500000000 0.6800000000 187 1827 1.0000000000 8 11 1418.4500000000 214.4900987094 55 100 578.8363636363 False False 584 650 695 596 597 722 718 555 582 461 609 316 442 661 673 588 694 495 252 724 710 620 554 645 653 385 565 497 679 556 621 515 572 483 690 622 712 764 548 469 579 564 685 254 608 503 413 636 764 723 640 604 565 257 567 5551 1428.4300000000 113 5551 57 55 1427.9900000000 1428.8700000000 0.8800000000 192 5737 4.0000000000 1 1 1428.4300000000 100.0000000000 55 100 214.3636363636 False False 212 226 256 241 235 265 263 184 199 127 253 153 189 237 221 179 302 189 125 224 224 228 190 226 260 198 184 203 242 200 204 233 232 191 246 204 206 292 218 181 232 196 226 160 206 196 195 229 259 225 226 196 239 159 204 f2e03d92-6230-47e2-a63a-820cc374380a NA A145005 101 True False False 1 5552 1442.0600000000 113 5552 59 55 1441.7100000000 1442.5400000000 0.8300000000 196 7221 0.8333333333 6 6 1442.0600000000 100.0000000000 55 100 225.7818181818 False False 245 253 230 260 239 241 263 205 244 157 229 139 202 268 239 269 297 157 99 314 270 237 249 233 282 152 263 199 252 196 246 216 268 150 309 237 276 241 215 169 227 214 257 110 240 226 152 213 285 242 227 228 245 123 219 e1c96184-edca-44c4-bb80-68492e5bf368 NA145015 A145015 101 True False False 1 5553 1455.3800000000 113 5553 55 55 1454.9800000000 1455.8600000000 0.8800000000 202 4792 1.0000000000 16 24 1455.4000000000 192.4846218072 55 100 504.6181818181 False False 550 568 638 521 507 612 637 444 562 318 543 214 419 564 564 532 655 429 191 638 621 596 547 591 612 301 575 458 555 501 558 494 561 359 544 530 659 588 471 370 536 513 610 143 521 453 230 530 644 655 618 531 530 179 464 5554 1462.8700000000 113 5554 48 48 1462.5300000000 1463.3000000000 0.7700000000 206 1028 1.2000000000 1 5 1463.0000000000 4804.2143153850 48 100 2340.1458333333 False False 1459 2940 2318 2068 2957 2408 2660 3466 2138 2544 2976 2280 2814 2278 2287 4389 1954 2092 3181 3229 2551 4997 1832 1895 1657 3591 1954 1925 1597 1632 2024 964 2046 1475 1574 2475 2066 2009 2687 3663 1268 2204 2524 1268 2885 1720 1865 1541 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 5555 1475.7900000000 113 5555 49 49 1475.3500000000 1476.5900000000 1.2400000000 211 619 0.8965517241 69 87 1475.7400000000 260.4996162015 49 100 1132.6122448979 False False 373 773 568 904 867 901 541 525 1007 3648 753 87 625 684 1427 3850 903 449 702 505 711 3916 711 1621 1017 621 621 1393 612 843 282 908 193 3283 1472 1003 625 860 439 3463 695 2297 723 859 469 777 1128 3059 805 5556 1488.8200000000 113 5556 14 13 1488.2200000000 1489.1300000000 0.9100000000 217 4619 0.5714285714 5 7 1488.6900000000 108.1227642731 13 100 80.3076923076 False False 94 136 87 58 63 123 55 63 67 82 70 74 72 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- Alkane M000535 101 n- C15H32 InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3 629-62-9 ChEBI:28897 C08388 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- A150001 101 C15H32 629-62-9 True False False 1 5557 1500.0000000000 113 5557 55 55 1499.8900000000 1500.1200000000 0.2300000000 221 4644 0.9545454545 5 22 1500.0000000000 3455.3229422933 55 100 14623.4181818182 False False 14827 15830 15426 16197 14276 14713 14662 10155 15410 11895 14201 16134 9896 15734 13143 15953 15641 14422 17625 16464 13860 15061 14436 14287 15668 17184 16204 15616 15082 13203 13314 15744 15414 14729 13459 14914 16205 15890 15126 14320 14802 14772 15116 15410 14662 11522 12929 11192 14588 15244 14049 15076 15155 14965 12486 5558 1508.3400000000 113 5558 31 25 1507.7300000000 1509.5600000000 1.8300000000 226 3610 0.4117647058 10 17 1508.0400000000 188.3419263231 25 100 97.3600000000 False False 70 87 64 94 65 78 60 137 73 181 65 58 67 78 67 317 73 53 80 106 51 110 169 131 100 5559 1522.0400000000 113 5559 55 50 1521.4300000000 1522.4800000000 1.0500000000 232 8098 1.0000000000 1 1 1522.0400000000 100.0000000000 50 100 368.5000000000 False False 185 272 223 457 332 403 343 84 359 321 532 386 99 341 380 476 765 450 91 255 668 208 557 391 395 317 503 154 375 117 439 217 767 559 441 367 471 299 567 333 193 473 69 441 386 213 369 460 606 316 5560 1527.5800000000 113 5560 53 48 1526.5100000000 1528.0800000000 1.5700000000 234 4161 1.4000000000 2 5 1527.7200000000 181.3094852253 48 100 454.5000000000 False False 202 288 147 733 582 423 213 410 640 864 388 440 56 743 1010 167 63 131 428 160 829 513 753 296 501 278 711 171 711 175 540 149 204 698 800 409 644 309 976 621 451 205 177 233 481 545 1002 346 5561 1537.3800000000 113 5561 12 9 1536.9100000000 1538.0100000000 1.1000000000 240 10593 1.0000000000 1 1 1537.3800000000 100.0000000000 9 100 76.3333333333 False False 69 174 54 74 60 61 55 76 64 5562 1543.1700000000 113 5562 50 49 1542.7500000000 1543.6100000000 0.8600000000 244 5000 37.0000000000 1 1 1543.1700000000 100.0000000000 49 100 242.9387755102 False False 279 391 243 208 246 253 216 291 72 226 294 208 255 175 263 360 258 427 231 199 223 412 204 243 259 165 148 326 243 203 190 168 163 335 214 171 168 205 207 570 248 254 202 202 253 206 186 304 137 19b5ec6a-0881-47a0-8f72-d76dd8efd861 D155405 A155014 101 True False False 1 5563 1552.7400000000 113 5563 54 48 1552.2000000000 1553.4700000000 1.2700000000 248 3964 0.6363636363 22 22 1552.6700000000 100.0000000000 48 100 239.3750000000 False False 287 555 344 236 259 186 293 263 174 196 279 206 183 205 146 301 505 266 288 273 213 283 217 282 212 279 201 296 169 263 206 166 179 109 191 261 166 228 154 288 119 284 301 261 237 186 135 159 5564 1568.1500000000 113 5564 51 45 1567.5500000000 1568.6800000000 1.1300000000 256 7495 1.0000000000 1 1 1568.1500000000 100.0000000000 45 100 346.5555555555 False False 75 204 498 421 407 343 160 455 630 441 309 228 416 449 163 198 51 63 102 726 246 602 453 199 176 572 64 338 472 584 339 424 238 422 217 584 191 580 307 324 132 306 433 693 360 5565 1570.1600000000 113 5565 31 30 1569.5500000000 1570.9800000000 1.4300000000 256 6106 1.0000000000 1 1 1570.1600000000 100.0000000000 30 100 464.7333333333 False False 98 398 439 345 370 510 399 190 507 773 352 1097 1229 398 751 317 338 1731 261 541 403 267 323 403 307 193 309 167 162 364 5566 1578.0900000000 113 5566 7 7 1577.6700000000 1578.3000000000 0.6300000000 259 10005 1.0000000000 1 1 1578.0900000000 100.0000000000 7 100 116.0000000000 False False 102 63 103 121 157 157 109 5567 1583.4700000000 113 5567 37 35 1582.8100000000 1583.8900000000 1.0800000000 262 2556 0.6764705882 20 34 1583.4800000000 532.9141077858 35 100 926.3714285714 False False 1060 2133 110 877 1432 1480 89 348 293 560 1332 1962 2372 1623 1314 182 1402 1968 172 306 1177 369 1630 84 189 266 483 952 495 1921 1091 72 1720 766 193 5568 1594.1200000000 113 5568 42 34 1593.3000000000 1594.7400000000 1.4400000000 269 12467 1.0000000000 1 1 1594.1200000000 100.0000000000 34 100 80.0294117647 False False 71 102 69 76 123 63 67 70 81 110 62 85 85 91 82 118 120 83 79 69 92 63 63 70 61 65 69 78 79 92 70 83 60 70 5569 1599.0500000000 113 5569 59 48 1598.5400000000 1599.5500000000 1.0100000000 272 11328 1.0000000000 1 1 1599.0500000000 100.0000000000 48 100 221.8333333333 False False 114 302 330 175 190 195 137 129 797 155 241 179 135 157 275 139 301 158 143 172 186 170 207 292 185 173 168 212 243 137 165 132 139 175 228 165 313 162 175 212 152 190 167 1019 270 220 188 179 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 5570 1612.2000000000 113 5570 50 50 1611.1300000000 1612.6300000000 1.5000000000 276 342 0.8461538461 28 52 1612.2600000000 465.9704576947 50 100 1173.9200000000 False False 308 768 1467 1092 648 1582 1860 1188 925 986 1581 63 1170 2829 846 791 2752 78 784 656 650 1613 1844 674 1433 1381 865 1278 1521 790 644 392 1455 404 3565 1461 722 1278 1077 1165 658 686 1308 2286 2278 372 913 1792 882 935 5571 1616.8900000000 113 5571 21 18 1616.3800000000 1617.2900000000 0.9100000000 277 13690 1.0000000000 1 1 1616.8900000000 100.0000000000 18 100 82.1111111111 False False 99 139 64 74 65 69 62 80 109 69 77 76 60 90 74 114 76 81 5572 1627.9900000000 113 5572 11 9 1627.1100000000 1628.9900000000 1.8800000000 282 7217 1.0000000000 1 1 1627.9900000000 100.0000000000 9 100 90.3333333333 False False 109 52 57 59 60 74 60 60 282 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 5573 1644.9200000000 113 5573 51 47 1644.5200000000 1645.2500000000 0.7300000000 289 827 0.7111111111 44 45 1644.8600000000 105.7181242625 47 100 363.6170212765 False False 506 574 284 230 450 379 543 327 220 182 398 387 394 217 86 474 544 570 515 689 155 373 187 398 337 561 200 422 237 554 432 381 135 103 234 420 270 572 117 518 497 432 424 577 270 100 215 5574 1652.9600000000 113 5574 14 13 1652.3800000000 1653.7100000000 1.3300000000 292 8117 1.0000000000 1 1 1652.9600000000 100.0000000000 13 100 68.9230769230 False False 84 60 67 69 86 68 65 88 69 68 53 56 63 5575 1665.0800000000 113 5575 47 47 1664.6200000000 1665.5900000000 0.9700000000 296 2458 29.0000000000 1 1 1665.0800000000 100.0000000000 47 100 442.6382978723 False False 100 207 924 529 368 586 396 375 368 456 467 345 625 393 567 653 184 282 234 425 556 325 703 815 368 369 654 120 183 125 693 87 878 594 395 412 491 367 394 299 431 688 496 378 738 514 247 5576 1681.2900000000 113 5576 53 48 1680.6900000000 1681.7300000000 1.0400000000 304 1769 3.6666666666 2 3 1681.3000000000 114.3728440366 48 100 164.8541666666 False False 133 341 172 172 153 125 151 163 85 224 116 135 165 159 245 206 156 168 170 111 219 215 143 155 150 154 130 165 173 172 156 152 227 117 162 141 151 119 231 187 184 169 146 133 156 144 158 154 5577 1690.6600000000 113 5577 54 36 1689.7700000000 1691.3700000000 1.6000000000 309 14480 1.0000000000 1 1 1690.6600000000 100.0000000000 36 100 104.6666666666 False False 93 84 159 117 85 104 97 144 182 88 60 56 86 74 90 128 70 68 109 95 97 90 204 68 65 129 132 93 132 75 53 126 176 129 88 122 5578 1698.7000000000 113 5578 60 55 1697.9700000000 1699.0900000000 1.1200000000 315 3187 0.1739130434 2 23 1698.6900000000 409.9368597059 55 100 181.4909090909 False False 285 515 330 126 117 189 168 106 197 94 173 100 76 193 76 157 184 128 227 123 81 431 184 139 225 170 153 147 213 172 167 211 185 114 155 226 331 215 222 139 187 170 260 121 98 124 114 150 150 125 226 240 206 239 128 5579 1702.4100000000 113 5579 16 15 1701.8900000000 1702.6800000000 0.7900000000 316 3582 0.4000000000 5 5 1702.4000000000 100.0000000000 15 100 106.4666666666 False False 104 114 82 78 70 85 88 155 89 143 140 115 78 70 186 5580 1707.7700000000 113 5580 53 53 1707.5100000000 1707.9700000000 0.4600000000 319 450 1.0000000000 1 1 1707.7700000000 100.0000000000 53 100 1267.5094339622 False False 1390 1552 1558 1510 1388 1365 1070 914 1087 994 1232 1601 595 1431 879 1001 1268 1603 1299 1175 1401 1278 1200 857 1629 1608 1606 1508 930 1117 1011 1644 1252 1299 796 1605 1640 1194 984 1410 1070 1048 1522 1314 922 1064 1167 1434 1296 1435 1206 1506 1313 5581 1716.0200000000 113 5581 47 43 1715.2100000000 1716.6400000000 1.4300000000 322 3592 0.7500000000 4 4 1716.0100000000 100.0000000000 43 100 121.1627906976 False False 92 67 86 194 82 122 114 149 72 169 187 200 122 90 128 85 133 120 89 157 165 121 78 154 169 143 77 224 74 107 164 68 144 95 70 109 117 122 62 129 165 99 96 5582 1720.4600000000 113 5582 54 44 1719.9600000000 1720.8900000000 0.9300000000 324 3122 7.0000000000 1 1 1720.4600000000 100.0000000000 44 100 133.6818181818 False False 151 96 164 107 161 84 130 238 138 175 176 80 107 80 123 162 129 330 63 91 96 271 209 106 141 250 119 167 134 136 142 78 130 124 149 81 134 77 65 87 149 90 68 94 5583 1725.2400000000 113 5583 45 35 1724.7600000000 1726.2900000000 1.5300000000 327 1321 0.1612903225 15 31 1725.2700000000 175.6016578237 35 100 102.5142857142 False False 107 258 111 72 93 73 70 78 77 71 74 66 79 170 126 143 85 86 175 75 104 116 155 76 121 100 67 109 118 113 105 85 85 83 62 5584 1736.9300000000 113 5584 49 48 1736.4400000000 1737.4100000000 0.9700000000 331 2598 0.5555555555 2 9 1736.9700000000 409.8651296865 48 100 230.8750000000 False False 240 526 291 249 166 206 229 257 114 205 238 239 280 209 200 286 298 302 239 95 225 258 253 277 236 222 260 261 198 218 241 272 223 186 220 214 228 191 200 236 161 227 232 241 180 217 167 169 5585 1745.4300000000 113 5585 50 49 1744.9600000000 1745.8000000000 0.8400000000 333 15303 1.0000000000 1 1 1745.4300000000 100.0000000000 49 100 323.3877551020 False False 298 255 328 318 245 273 407 55 519 315 104 348 459 325 301 232 217 197 418 362 575 168 278 339 608 415 307 334 474 297 286 433 218 230 484 329 329 351 405 269 363 246 290 345 147 352 387 309 302 5586 1752.9300000000 113 5586 54 53 1752.1300000000 1753.6000000000 1.4700000000 335 4577 2.0000000000 1 1 1752.9300000000 100.0000000000 53 100 291.1698113207 False False 515 946 456 248 277 225 278 73 324 75 293 286 313 78 257 278 254 265 281 156 659 254 219 722 323 295 243 307 231 234 250 289 216 395 219 526 285 225 205 250 192 222 307 280 134 215 255 281 428 209 233 236 215 5587 1756.7600000000 113 5587 49 44 1756.3500000000 1757.4200000000 1.0700000000 337 4758 0.1538461538 6 13 1756.7600000000 421.9314709185 44 100 260.4545454545 False False 380 325 259 323 237 224 342 379 336 367 343 163 109 287 434 395 287 70 244 190 327 244 276 231 362 186 290 330 438 91 163 245 266 252 332 70 262 229 271 162 260 221 86 172 5588 1765.5800000000 113 5588 60 40 1764.8700000000 1768.2100000000 3.3400000000 339 5333 1.0000000000 1 1 1765.5800000000 100.0000000000 40 100 137.7250000000 False False 73 79 153 84 145 82 149 176 101 130 90 88 356 93 59 84 243 214 147 78 75 224 84 81 184 277 176 95 117 161 61 206 85 151 115 75 124 237 272 85 5589 1774.9100000000 113 5589 14 12 1774.0700000000 1775.4700000000 1.4000000000 340 9914 1.0000000000 2 2 1775.0600000000 100.0000000000 12 100 75.0000000000 False False 74 110 55 76 52 105 59 52 102 99 60 56 5590 1789.4000000000 113 5590 25 21 1788.8600000000 1789.8900000000 1.0300000000 345 6045 0.6666666666 3 3 1789.4900000000 115.5128025788 21 100 74.4761904761 False False 76 76 61 63 87 67 71 98 89 63 81 73 93 66 71 65 77 78 64 69 76 5591 1792.9600000000 113 5591 28 24 1792.5700000000 1793.7900000000 1.2200000000 346 10760 1.0000000000 1 1 1792.9600000000 100.0000000000 24 100 85.4166666666 False False 132 72 80 70 63 127 79 97 82 97 66 71 95 79 65 91 127 113 78 58 82 85 77 64 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- Alkane M000539 101 n- C18H38 InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 593-45-3 ChEBI:32926 C19641 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- A180008 101 C18H38 593-45-3 True False False 1 5592 1800.0000000000 113 5592 55 55 1799.8800000000 1800.1300000000 0.2500000000 347 5030 1.0000000000 3 23 1800.0000000000 2301.6401025673 55 100 31087.0727272727 False False 33575 33347 31999 35670 27970 30132 30937 22456 33773 26951 28338 30771 20594 33100 29268 34513 33954 31330 32667 32909 31015 32766 31377 32172 33664 33672 34652 34656 33667 26969 26933 34385 34685 32851 29318 31571 36600 31821 32825 30683 32732 34192 32951 29362 32462 26273 25068 23132 31470 31219 32132 30997 32479 30590 24194 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 5593 1811.5800000000 113 5593 48 48 1811.2800000000 1812.5000000000 1.2200000000 348 162 0.9237288135 50 118 1811.6000000000 1150.6011275368 48 100 9039.0416666666 False False 8654 8647 8863 8087 8592 8090 8555 8686 9812 11715 8922 8041 8639 8905 13242 8715 8991 8550 8751 8816 12027 8816 9761 8798 8087 8083 8543 8620 7853 8611 7943 8724 11623 8620 8971 8682 8202 8938 11357 8674 9862 8147 8719 8721 8893 9235 10309 7782 5594 1815.5200000000 113 5594 38 38 1813.9700000000 1816.2600000000 2.2900000000 348 163 0.8461538461 23 39 1815.5500000000 852.3454219149 38 100 6357.7631578947 False False 7616 798 8626 6451 6695 6359 7004 8527 6722 7286 5905 8034 4098 8161 8705 8528 6715 7066 6222 7517 3754 8452 1386 7723 6165 7362 3457 3993 7203 2537 7640 7978 6477 7455 7746 7823 5259 2150 5595 1817.0100000000 113 5595 8 8 1816.5700000000 1817.4100000000 0.8400000000 348 3234 1.0000000000 1 1 1817.0100000000 100.0000000000 8 100 3364.2500000000 False False 95 8821 8894 8800 65 94 85 60 5596 1825.2700000000 113 5596 59 47 1824.6000000000 1825.8000000000 1.2000000000 352 8987 1.0000000000 1 1 1825.2700000000 100.0000000000 47 100 205.8085106382 False False 485 1028 335 229 178 145 137 221 89 125 232 141 196 151 103 203 388 180 167 108 219 155 323 163 165 119 235 126 323 213 364 96 109 114 204 154 212 111 199 89 187 151 278 118 167 142 96 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 5597 1839.7800000000 113 5597 47 47 1839.3600000000 1840.2100000000 0.8500000000 358 1898 0.7540983606 28 61 1839.8300000000 537.6151552848 47 100 1816.0425531914 False False 1401 1871 1583 2066 2225 1907 1734 769 1427 2686 1861 2405 2054 1572 2073 1898 1945 1940 1641 1263 2415 2246 3276 1759 1788 1816 2088 1585 1916 1932 1149 1283 1615 1865 2111 2171 1544 985 1961 1062 1856 2559 407 2269 2548 1180 1647 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 5598 1848.5500000000 113 5598 49 48 1848.1700000000 1849.0100000000 0.8400000000 362 2151 0.8630136986 52 73 1848.4500000000 230.1866524157 48 100 693.2083333333 False False 981 2379 1086 399 344 421 327 514 284 920 387 227 692 694 637 578 4499 841 385 490 1000 482 465 597 408 348 540 830 177 1056 364 897 1004 352 453 565 453 340 977 481 633 576 326 702 417 550 668 528 5599 1854.6600000000 113 5599 48 48 1854.1700000000 1855.0300000000 0.8600000000 365 2285 1.3000000000 3 10 1854.6600000000 930.8950013948 48 100 861.0833333333 False False 895 1863 886 1002 906 840 1002 1123 563 448 1261 932 1034 721 487 1268 376 1156 1059 440 484 1275 816 975 944 980 838 1001 884 820 1043 909 325 941 733 1039 845 1003 376 1049 268 1010 1241 819 837 760 367 488 5600 1858.1800000000 113 5600 8 8 1858.0500000000 1858.4000000000 0.3500000000 365 15010 1.0000000000 1 1 1858.1800000000 100.0000000000 8 100 450.3750000000 False False 54 99 3026 86 85 84 85 84 5601 1866.3300000000 113 5601 65 47 1865.6600000000 1867.2800000000 1.6200000000 370 3845 3.0000000000 1 1 1866.3300000000 100.0000000000 47 100 201.6808510638 False False 138 243 212 124 210 299 214 212 91 231 237 158 238 228 279 173 216 236 145 220 201 265 195 423 136 139 218 256 135 156 156 92 246 200 169 230 260 182 136 171 123 143 189 320 302 209 123 5602 1874.8500000000 113 5602 52 48 1874.4100000000 1875.2300000000 0.8200000000 372 734 0.1206896551 7 58 1874.7800000000 984.0848499288 48 100 425.9375000000 False False 662 1424 622 234 217 259 249 412 66 332 256 187 395 312 336 321 2245 1369 295 185 499 328 234 460 247 230 350 956 178 582 178 618 510 264 270 363 274 287 377 288 246 336 216 604 248 315 354 255 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane Alkane M000543 101 n- C19H40 InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 ChEBI:32927 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane A190001 101 C19H40 True False False 1 5603 1900.0000000000 113 5603 55 55 1899.8700000000 1900.1500000000 0.2800000000 382 5279 1.0000000000 3 34 1900.0000000000 2504.3676678121 55 100 35114.2181818182 False False 38502 37304 35375 39145 33390 35665 33079 23496 36142 31584 32663 36065 22057 38792 31498 36975 38186 35905 37114 36800 35129 38354 37569 35562 37522 39240 39056 40057 37841 30067 29995 38777 38293 36862 33702 36084 40717 35401 35340 34052 38499 37291 37452 33345 35984 29638 28906 24920 35737 35716 36007 36902 36710 35278 29540 5604 1912.6400000000 113 5604 48 48 1912.2100000000 1913.3100000000 1.1000000000 386 5309 0.3636363636 4 11 1912.5700000000 579.4291989289 48 100 698.9791666666 False False 277 599 858 633 776 715 686 888 629 785 915 604 767 804 783 1079 603 1117 778 419 828 1064 794 646 658 758 868 919 629 251 604 256 738 668 616 701 626 615 790 979 445 620 852 484 648 720 633 426 5605 1916.5800000000 113 5605 11 10 1916.1900000000 1917.1600000000 0.9700000000 387 12013 1.0000000000 1 1 1916.5800000000 100.0000000000 10 100 267.4000000000 False False 485 298 113 64 66 99 537 576 94 342 5606 1929.6200000000 113 5606 61 47 1928.9000000000 1930.5800000000 1.6800000000 391 3222 8.0000000000 1 1 1929.6200000000 100.0000000000 47 100 172.6170212765 False False 127 236 133 146 179 166 173 122 148 248 164 153 181 213 225 157 120 133 152 251 201 156 213 217 167 153 147 170 212 187 158 94 171 135 219 159 179 85 184 170 164 164 239 172 215 172 183 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 5607 1939.9300000000 113 5607 48 48 1939.2300000000 1940.4500000000 1.2200000000 397 1378 0.7956204379 59 137 1939.9200000000 1282.5024602971 48 100 6378.3958333333 False False 7659 10954 6336 5274 6089 5901 8814 9489 3372 2368 7274 6082 8445 4553 2145 10687 6340 10546 10567 11488 2284 11081 3963 7191 7303 9784 4185 10319 4941 6834 4725 6611 1787 4299 5224 8234 4738 8850 1850 9428 1564 6283 6637 6239 6806 4007 1608 5005 5608 1945.9700000000 113 5608 37 29 1945.4700000000 1946.5000000000 1.0300000000 399 393 1.8571428571 4 7 1946.0000000000 709.5883061897 29 100 258.4137931034 False False 927 501 87 77 95 146 246 117 140 151 789 70 238 330 67 181 710 87 747 101 76 190 136 56 171 90 771 118 79 5609 1954.2200000000 113 5609 58 35 1952.7800000000 1955.2800000000 2.5000000000 400 6287 1.0000000000 1 2 1953.6600000000 110.7211035424 35 100 78.0857142857 False False 63 67 92 72 67 56 73 88 80 79 107 64 172 53 68 68 69 79 59 55 72 76 68 84 72 102 57 85 77 68 164 83 65 62 67 5610 1961.9400000000 113 5610 56 43 1960.9800000000 1962.8200000000 1.8400000000 403 2144 0.6666666666 2 3 1961.9400000000 102.9960994259 43 100 102.2093023255 False False 188 339 223 69 68 96 100 185 61 72 102 78 112 51 77 165 134 66 82 133 108 79 86 113 77 128 86 134 72 71 51 58 82 112 78 107 63 69 84 102 79 80 75 5611 1977.2400000000 113 5611 55 48 1976.5300000000 1977.9200000000 1.3900000000 407 136 23.0000000000 1 1 1977.2400000000 100.0000000000 48 100 213.7916666666 False False 127 314 197 234 236 215 228 214 181 248 226 153 275 217 243 269 180 260 211 115 284 225 260 259 199 183 267 209 212 179 189 130 210 181 222 236 233 161 230 281 141 214 247 211 183 233 166 174 5612 1986.7000000000 113 5612 49 41 1985.9200000000 1987.2400000000 1.3200000000 411 711 1.5000000000 1 2 1986.6800000000 100.0000000000 41 100 120.6341463414 False False 110 260 143 96 115 62 144 118 64 107 75 160 66 194 115 186 186 222 186 70 101 115 142 107 179 67 134 80 129 72 74 144 90 117 142 89 108 124 92 70 91 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 5613 1997.3600000000 113 5613 47 47 1996.7200000000 1997.8100000000 1.0900000000 413 453 0.8606557377 65 122 1997.3900000000 409.3701772056 47 100 1761.8297872340 False False 3088 4395 1142 1525 1491 2072 2189 623 1345 2563 1663 1668 1233 1511 1990 3811 2138 1743 479 1699 3056 1564 2390 1144 1709 1380 2508 1687 1902 1478 1758 1643 997 1251 1537 1354 1405 1542 2046 778 1390 2012 2757 1538 1444 1180 988 5614 2044.5300000000 113 5614 13 12 2043.7500000000 2044.8700000000 1.1200000000 429 3730 0.6666666666 7 9 2044.2700000000 100.5457597298 12 100 74.5000000000 False False 61 93 65 54 210 60 54 59 53 61 66 58 5615 2070.8200000000 113 5615 48 48 2070.4700000000 2071.1300000000 0.6600000000 438 2804 0.8369565217 35 92 2070.8100000000 435.3604833483 48 100 986.8333333333 False False 860 1800 1008 1029 1014 969 1168 1029 794 878 1100 948 1085 982 688 1374 1098 1144 1127 1318 733 1140 1032 1363 862 1035 1067 1186 983 667 962 892 641 885 930 1044 897 945 709 1389 507 998 1012 801 933 752 678 912 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 5616 2078.4900000000 113 5616 48 48 2077.9400000000 2078.9500000000 1.0100000000 441 3994 0.8066298342 51 181 2078.5000000000 1985.9147039191 48 100 7486.9166666666 False False 4157 9142 4077 7379 7178 7250 9884 8362 6841 6403 7151 8497 9535 7907 5429 11030 3949 10067 9834 10515 6228 9909 7107 8737 9994 8865 7434 11989 7396 5253 7041 3837 5398 6487 8289 8864 8104 7463 5572 10671 4197 7575 7117 3781 7593 7245 4685 7954 5617 2089.8000000000 113 5617 52 48 2089.1500000000 2090.3200000000 1.1700000000 445 897 5.0000000000 1 1 2089.8000000000 100.0000000000 48 100 248.6666666666 False False 394 781 312 282 205 259 270 274 122 214 255 237 216 244 241 235 529 214 284 173 205 230 259 258 225 213 240 252 194 295 217 281 205 124 226 247 234 197 262 233 135 245 211 185 240 212 173 197 5618 2130.2700000000 113 5618 48 48 2129.8600000000 2130.7300000000 0.8700000000 456 2650 0.8958333333 36 48 2130.2300000000 156.1092708242 48 100 426.2083333333 False False 420 418 445 415 384 389 433 472 392 445 422 425 458 443 397 484 487 459 443 550 420 568 426 419 377 439 483 458 475 357 414 436 352 403 426 402 432 477 412 499 281 444 372 338 429 421 338 379 5619 2136.8100000000 113 5619 48 48 2136.3300000000 2137.4000000000 1.0700000000 457 1624 0.9180327868 24 61 2136.8000000000 459.8754687512 48 100 21622.7083333333 False False 22901 14196 22046 23745 22551 22389 21260 22612 22043 22604 22510 23834 21341 22666 23324 18663 20436 21874 19937 18911 22623 20903 23708 19322 21308 21186 20899 21996 21705 21180 23308 23714 21525 22219 22546 23404 23273 23298 21683 20094 15087 22468 21774 20445 23839 22293 21054 21193 5620 2151.2400000000 113 5620 73 48 2150.6200000000 2152.2300000000 1.6100000000 462 8528 1.0000000000 1 1 2151.2400000000 100.0000000000 48 100 134.9583333333 False False 111 250 184 122 110 134 136 125 87 95 117 148 145 95 106 162 172 192 141 164 107 197 211 204 136 147 114 192 143 139 136 149 85 106 93 123 132 128 64 145 67 158 159 115 106 99 113 114 5621 2165.2600000000 113 5621 48 31 2164.3800000000 2165.9900000000 1.6100000000 466 5752 0.4000000000 3 5 2165.3000000000 120.8193948117 31 100 76.5806451612 False False 66 69 79 69 58 68 56 90 55 131 75 58 70 56 97 62 63 59 98 80 67 111 66 133 87 90 82 59 58 78 84 5622 2173.5800000000 113 5622 8 8 2173.1000000000 2174.1200000000 1.0200000000 467 14492 1.0000000000 1 1 2173.5800000000 100.0000000000 8 100 62.1250000000 False False 65 58 59 57 63 69 70 56 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 5623 2200.0000000000 113 5623 55 55 2199.9100000000 2200.1800000000 0.2700000000 475 2785 0.9333333333 3 45 2200.0000000000 6824.1209528353 55 100 38585.3090909091 False False 41380 36863 39888 43547 36373 40853 38567 24921 40998 35119 36129 39930 22701 44658 35079 42973 43569 38547 41390 39298 37101 40764 39707 41183 40722 42456 42156 43126 40396 33235 33925 42409 42608 41109 36515 41197 46701 40651 40303 37314 41517 41583 41388 37598 37209 30766 29642 27392 38793 39029 39981 36965 41539 39864 32565 5624 2216.4400000000 113 5624 66 47 2215.0000000000 2217.5000000000 2.5000000000 477 6856 1.0000000000 3 3 2216.4200000000 100.0000000000 47 100 108.6170212765 False False 98 191 94 88 113 93 139 84 95 114 86 103 151 112 78 157 145 129 113 162 68 164 128 146 91 108 111 156 112 64 104 85 103 75 80 100 100 84 140 68 108 95 82 106 110 67 105 5625 2223.4000000000 113 5625 15 14 2222.9600000000 2223.8500000000 0.8900000000 478 5088 1.0000000000 1 1 2223.4000000000 100.0000000000 14 100 74.4285714285 False False 103 60 60 96 81 76 69 59 68 91 65 64 77 73 5626 2243.2200000000 113 5626 46 46 2242.7700000000 2243.7600000000 0.9900000000 483 3385 21.0000000000 1 1 2243.2200000000 100.0000000000 46 100 601.8043478260 False False 558 688 564 614 583 537 813 457 728 612 517 527 461 652 890 840 704 674 698 739 831 734 518 345 691 584 569 553 516 528 519 642 515 526 604 464 622 520 772 480 584 446 563 678 597 426 52456612-1df9-4cf8-b114-6e9b1ef19f2c NA A228001 101 True False False 1 5627 2255.6700000000 113 5627 16 13 2255.0300000000 2256.0800000000 1.0500000000 488 4739 0.1875000000 13 16 2255.5800000000 100.1836138042 13 100 70.9230769230 False False 62 113 70 68 72 74 60 61 59 83 54 68 78 5628 2263.1200000000 113 5628 43 34 2262.0500000000 2264.2300000000 2.1800000000 490 10813 0.6666666666 3 3 2263.2100000000 100.0000000000 34 100 82.7352941176 False False 74 101 99 66 70 66 70 119 57 109 77 80 99 116 113 84 92 70 105 81 77 119 80 74 67 71 67 73 88 82 72 69 53 73 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 5629 2278.2500000000 113 5629 49 49 2277.5900000000 2278.7800000000 1.1900000000 492 1494 0.8173913043 24 115 2278.2100000000 2642.9953674465 49 100 15822.9591836735 False False 14126 15911 16291 15629 15803 16038 18420 16536 15806 15820 18151 16166 17835 16643 14844 17757 17077 17698 17116 16455 14690 18862 17099 17542 15806 17836 17953 18018 16993 11679 18249 13306 13834 17250 15900 16995 16384 16120 14043 18929 10233 78 17252 16280 11640 16240 16646 13371 15975 5630 2283.8100000000 113 5630 48 48 2283.1100000000 2284.6000000000 1.4900000000 493 2500 14.3333333333 1 3 2283.7700000000 219.2237588988 48 100 1134.3541666666 False False 1090 1897 875 1172 1228 1087 1423 1183 1069 1007 682 1186 1006 1090 878 1620 1189 1468 1275 1556 945 1369 1115 1674 1016 1276 1088 1413 1165 756 1197 879 930 1011 853 1069 1202 1000 956 1429 626 1140 1205 850 1325 1180 987 812 202e4ec3-8441-447c-9298-cec00ed974f5 D230150 A230012 101 True False False 1 5631 2293.6300000000 113 5631 56 48 2292.9100000000 2294.0900000000 1.1800000000 499 3876 0.6666666666 19 21 2293.6100000000 120.1347478431 48 100 230.9375000000 False False 190 382 191 219 264 217 279 190 193 221 246 256 267 238 75 300 220 272 288 358 163 282 235 296 210 258 248 287 214 156 234 174 168 227 232 248 250 228 178 288 130 259 222 192 218 226 174 222 5632 2301.0700000000 113 5632 11 11 2300.7000000000 2301.5500000000 0.8500000000 500 7571 1.0000000000 1 1 2301.0700000000 100.0000000000 11 100 68.5454545454 False False 58 64 63 75 58 70 87 62 68 57 92 cdf15815-3903-4fe0-9548-093eea1d517f NA A234001 101 True False False 1 5633 2326.5000000000 113 5633 56 53 2325.7500000000 2327.0000000000 1.2500000000 505 0 0.6296296296 20 27 2326.4900000000 643.6234343358 53 100 480.8301886792 False False 850 497 227 236 607 262 126 1544 1109 650 113 434 1926 224 955 141 757 264 299 1197 136 262 321 427 403 365 1336 338 66 708 198 611 63 409 1727 271 285 91 251 99 290 83 261 214 171 479 742 257 96 427 1380 201 98 5634 2342.8100000000 113 5634 23 22 2342.0100000000 2343.5900000000 1.5800000000 512 9307 1.0000000000 1 1 2342.8100000000 100.0000000000 22 100 72.5909090909 False False 94 64 74 53 80 56 70 79 70 94 72 81 95 52 63 70 88 77 70 75 62 58 bdba1211-1afe-4cf4-8ed6-509bff3a2b57 NA A237001 101 True False False 1 5635 2352.0400000000 113 5635 49 48 2351.6100000000 2352.5300000000 0.9200000000 514 3635 0.7884615384 50 52 2352.0200000000 125.5655571232 48 100 335.4166666666 False False 611 1068 888 215 311 239 289 303 290 242 381 235 277 242 184 232 875 331 333 358 316 409 310 430 213 300 300 373 150 460 242 499 284 175 219 257 268 223 281 320 183 318 290 484 152 336 209 195 416519bb-55ee-4191-9e7b-504a4dcb663f NA A243002 101 True False False 1 5636 2400.9000000000 113 5636 58 48 2400.1100000000 2401.6400000000 1.5300000000 525 3529 0.0909090909 16 33 2400.8900000000 311.8084592275 48 100 169.3125000000 False False 142 351 247 171 170 166 183 192 111 110 171 131 207 138 101 253 231 327 219 258 119 233 128 192 118 181 159 256 120 168 131 196 94 138 122 185 156 171 119 201 93 167 187 131 142 137 91 113 5637 2564.4000000000 113 5637 67 48 2563.1100000000 2565.2900000000 2.1800000000 559 10404 1.0000000000 1 1 2564.4000000000 100.0000000000 48 100 88.8750000000 False False 117 106 107 53 79 74 77 110 64 71 110 84 96 93 73 76 80 132 67 96 86 90 117 95 74 69 111 99 100 86 79 99 72 88 72 116 103 99 71 60 53 65 110 95 76 129 106 81 5638 2601.8500000000 113 5638 74 48 2600.8000000000 2602.8000000000 2.0000000000 566 14111 1.0000000000 1 1 2601.8500000000 100.0000000000 48 100 88.3125000000 False False 77 99 93 101 73 82 80 100 83 70 84 86 64 90 95 95 119 57 66 85 80 61 91 115 107 74 117 114 92 86 93 87 98 100 94 82 83 108 93 100 97 76 65 103 63 79 103 79 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 5639 2616.6300000000 113 5639 47 47 2615.9800000000 2617.0900000000 1.1100000000 569 1103 0.9310344827 28 87 2616.6300000000 1926.7948847120 47 100 14282.5744680851 False False 13905 12384 13522 12618 14849 12787 13133 13773 15715 17069 12747 14795 13754 14130 18280 13061 13551 13694 13289 13856 17355 13706 15425 13789 12566 13006 14915 14018 15935 13146 14268 14610 17725 14674 13617 13810 12907 13640 15880 13207 12852 13866 13674 15890 14197 18117 13574 5640 2620.2400000000 113 5640 26 26 2619.1600000000 2620.8700000000 1.7100000000 569 1108 0.7272727272 3 11 2619.6600000000 697.5107223189 26 100 9031.1153846153 False False 1665 10493 8350 3841 11127 13910 9952 8629 7072 15717 1557 14682 10576 8383 11688 7001 15653 9093 5273 3401 12231 6412 9051 6614 16383 6055 5641 2621.6100000000 113 5641 17 17 2621.3400000000 2622.4700000000 1.1300000000 569 1260 14.0000000000 1 1 2621.6100000000 100.0000000000 17 100 11029.4117647059 False False 12063 12132 11760 10479 1377 12187 11343 11536 11466 12975 9400 9312 11490 12172 13533 11947 12328 5642 2657.2400000000 113 5642 51 47 2656.6500000000 2657.9900000000 1.3400000000 580 3406 4.0000000000 1 5 2657.2400000000 177.6350073911 47 100 260.2127659574 False False 299 464 266 207 295 288 308 264 183 202 301 269 282 190 283 241 395 303 270 330 268 258 219 269 240 270 209 310 183 282 340 281 211 169 175 281 166 283 143 277 224 202 253 421 238 252 166 5643 2684.5200000000 113 5643 66 46 2683.1200000000 2685.3200000000 2.2000000000 588 8902 1.0000000000 1 1 2684.5200000000 100.0000000000 46 100 128.5000000000 False False 148 178 144 161 152 138 94 79 117 129 139 126 117 165 125 195 147 128 179 75 134 81 157 101 159 76 145 98 127 108 163 119 90 81 126 105 128 107 149 121 94 113 251 83 143 116 5644 2697.9400000000 113 5644 8 7 2697.4700000000 2698.1100000000 0.6400000000 593 14011 1.0000000000 1 1 2697.9400000000 100.0000000000 7 100 72.5714285714 False False 70 70 65 81 76 68 78 5645 2708.0600000000 113 5645 8 8 2707.6700000000 2708.4700000000 0.8000000000 595 15184 1.0000000000 1 1 2708.0600000000 100.0000000000 8 100 71.2500000000 False False 62 117 83 72 60 60 57 59 5646 2719.8200000000 113 5646 53 48 2719.0200000000 2720.4700000000 1.4500000000 598 989 8.5000000000 1 2 2719.8800000000 101.5346133944 48 100 286.3958333333 False False 256 423 171 316 316 289 339 374 302 235 348 309 320 327 197 392 196 317 322 379 182 316 311 363 305 285 280 299 237 252 229 147 239 209 323 309 321 291 236 368 130 315 307 163 335 324 226 317 5647 2731.4100000000 113 5647 48 40 2730.7300000000 2732.1900000000 1.4600000000 600 2484 3.0000000000 1 1 2731.4100000000 100.0000000000 40 100 140.0750000000 False False 145 253 151 97 156 122 123 152 69 169 93 157 92 62 190 190 210 223 176 215 87 111 129 160 106 130 135 141 153 106 90 160 111 138 172 102 207 113 121 86 5648 2786.3800000000 113 5648 62 55 2785.5300000000 2786.8800000000 1.3500000000 615 8547 1.0000000000 1 1 2786.3800000000 100.0000000000 55 100 191.9090909090 False False 204 100 249 215 183 245 172 115 227 220 175 138 111 228 121 245 219 198 228 182 159 211 226 174 243 233 229 216 245 233 159 222 199 192 160 148 185 258 227 178 174 204 242 196 140 233 167 84 140 168 138 224 247 186 140 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- Alkane M000563 101 n- C28H58 InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 630-02-4 ChEBI:32943 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- A280001 101 C28H58 630-02-4 True False False 1 5649 2800.0000000000 113 5649 55 55 2799.8200000000 2800.2200000000 0.4000000000 617 4134 0.8214285714 4 28 2800.0000000000 1518.5793903491 55 100 15359.4181818182 False False 17801 13258 17841 16427 13415 16742 14861 8896 17513 17090 14220 14559 8914 18083 12347 17385 18331 13909 18686 13466 13417 17371 16308 14228 17619 17477 16548 17086 18789 13043 12180 16909 17290 14242 13441 15518 18887 16036 16712 14631 15654 17501 19203 14365 12766 16437 11608 10137 13693 14302 13208 17125 18838 15804 12651 5650 2817.5600000000 113 5650 9 8 2817.3300000000 2818.0900000000 0.7600000000 620 6565 1.0000000000 1 1 2817.5600000000 100.0000000000 8 100 80.5000000000 False False 85 80 64 94 73 53 86 109 5651 3005.9200000000 113 5651 9 9 3005.5900000000 3006.3000000000 0.7100000000 660 13407 1.0000000000 1 1 3005.9200000000 100.0000000000 9 100 63.8888888888 False False 69 59 65 55 81 63 69 60 54 5652 3072.0500000000 113 5652 54 47 3071.1800000000 3072.9100000000 1.7300000000 670 2132 1.0000000000 3 3 3071.9500000000 100.0000000000 47 100 125.5106382978 False False 157 300 182 99 79 135 110 181 97 98 147 98 116 122 146 92 169 169 93 159 90 140 86 224 95 56 151 153 73 129 117 174 111 148 104 110 151 117 82 98 80 97 69 139 146 133 77 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- Alkane M000567 101 n- C32H66 InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3 544-85-4 ChEBI:36020 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- A320001 101 C32H66 544-85-4 True False False 1 5653 3200.0000000000 113 5653 55 55 3199.5700000000 3200.3300000000 0.7600000000 712 5153 0.7500000000 5 16 3200.0000000000 468.8355669927 55 100 4065.5090909090 False False 4410 2070 7004 3941 2566 5852 2783 1097 6027 6248 2607 2302 1531 4666 2139 4241 5038 2249 6187 2277 2192 6143 5714 2670 6836 4477 4091 4020 6923 2241 2373 5075 5145 2449 2510 4491 4108 5002 8240 2368 5023 5426 7599 2948 2081 6271 1826 1536 2062 2231 2089 7082 6087 6696 2343 5654 3323.7900000000 113 5654 56 46 3322.8600000000 3324.6500000000 1.7900000000 754 2918 3.0000000000 1 1 3323.7900000000 100.0000000000 46 100 190.3478260869 False False 205 286 284 149 151 177 205 341 98 105 184 172 255 156 312 158 214 271 187 390 118 224 105 96 141 188 149 109 108 182 226 138 231 74 273 206 388 126 132 154 127 91 313 241 233 83 5655 3600.0000000000 113 5655 61 54 3599.3700000000 3600.9400000000 1.5700000000 805 7901 1.0000000000 1 1 3600.0000000000 100.0000000000 54 100 437.1481481481 False False 539 262 558 494 268 553 252 271 584 601 337 364 270 414 379 545 523 236 515 304 272 469 483 365 616 374 378 442 693 280 363 551 462 239 402 421 481 822 270 515 497 679 323 324 522 319 391 321 424 305 864 554 621 295 5656 959.8400000000 114 5656 57 55 959.3200000000 960.4900000000 1.1700000000 3 9188 1.0000000000 2 2 959.7800000000 100.4791663050 55 100 418.4545454545 False False 868 1513 3150 279 315 226 215 114 252 244 241 318 126 280 161 258 272 321 279 182 286 2219 326 297 295 260 316 286 392 327 292 287 319 326 683 305 1065 256 244 345 296 236 284 317 329 203 277 143 236 218 738 300 252 204 242 5657 965.0000000000 114 5657 59 55 964.6100000000 965.4100000000 0.8000000000 7 5909 1.0000000000 2 2 964.9800000000 100.0000000000 55 100 283.8000000000 False False 343 154 308 289 279 430 354 190 325 298 283 254 152 343 271 326 419 235 350 313 303 292 293 248 260 252 319 245 206 202 296 305 281 249 277 365 346 361 272 273 317 303 302 267 244 257 233 120 283 309 237 280 306 278 312 5658 969.6300000000 114 5658 55 55 969.3200000000 970.7100000000 1.3900000000 8 7285 1.0000000000 6 8 969.6200000000 152.4762451684 55 100 692.3090909090 False False 856 659 425 847 795 560 378 626 883 1012 442 725 718 674 721 834 379 719 1007 296 837 765 849 744 746 762 831 765 803 666 421 808 804 786 747 570 495 461 842 771 845 821 807 746 774 749 540 598 235 300 704 859 803 871 396 5659 974.6700000000 114 5659 15 11 974.2200000000 975.6200000000 1.4000000000 9 3932 0.3333333333 2 6 974.2900000000 123.3119009712 11 100 75.4545454545 False False 74 64 69 105 72 93 64 77 69 71 72 5660 982.5900000000 114 5660 67 49 981.0800000000 984.7000000000 3.6200000000 9 15237 1.0000000000 1 1 982.5900000000 100.0000000000 49 100 149.8775510204 False False 152 215 187 155 242 224 170 187 191 168 151 58 180 96 139 215 153 150 84 172 88 172 165 88 122 127 65 118 210 164 161 174 55 126 125 157 126 153 190 126 96 93 89 173 215 253 180 97 147 5661 986.7700000000 114 5661 47 31 986.0200000000 988.4900000000 2.4700000000 11 11096 1.0000000000 1 1 986.7700000000 100.0000000000 31 100 84.6774193548 False False 97 66 99 88 85 70 68 79 111 102 94 111 63 104 74 91 90 93 69 78 76 82 93 92 89 84 71 58 102 79 67 5662 999.8800000000 114 5662 55 55 999.0700000000 1000.2300000000 1.1600000000 17 12257 1.0000000000 1 1 999.8800000000 100.0000000000 55 100 369.6181818181 False False 346 325 363 347 367 445 247 567 285 603 380 265 529 377 653 305 314 309 392 204 700 360 339 362 375 342 333 341 337 332 343 297 382 370 340 403 333 272 323 315 298 402 380 341 334 538 334 555 189 253 551 385 361 325 261 5663 1005.9600000000 114 5663 55 55 1005.6500000000 1006.3300000000 0.6800000000 20 8571 1.0000000000 1 1 1005.9600000000 100.0000000000 55 100 450.4727272727 False False 448 322 881 312 247 1155 738 172 298 347 783 495 156 673 354 311 720 352 270 465 522 402 264 426 464 194 297 347 324 317 822 273 270 446 381 1020 830 815 323 413 378 342 261 290 456 476 337 306 668 608 440 392 425 202 546 5664 1015.0700000000 114 5664 115 55 1013.7600000000 1017.2600000000 3.5000000000 24 9833 1.0000000000 1 1 1015.0700000000 100.0000000000 55 100 179.0727272727 False False 172 229 197 222 196 131 174 155 206 168 208 220 200 101 252 158 215 241 199 85 212 202 161 109 151 145 180 169 168 172 183 160 153 217 184 137 182 191 189 246 200 182 149 240 173 188 190 169 107 149 216 193 135 166 152 5665 1019.1400000000 114 5665 57 53 1017.9800000000 1020.8900000000 2.9100000000 24 6570 1.0000000000 1 1 1019.1400000000 100.0000000000 53 100 698.4905660377 False False 809 223 711 813 201 401 800 710 727 977 656 944 959 568 156 860 924 594 1033 684 615 799 904 751 701 662 827 803 506 649 784 886 902 717 634 294 826 779 870 893 948 785 880 68 613 396 468 249 841 933 926 789 572 5666 1031.0100000000 114 5666 51 49 1030.6300000000 1031.4900000000 0.8600000000 29 13441 1.0000000000 1 1 1031.0100000000 100.0000000000 49 100 207.1428571428 False False 181 179 65 266 227 257 257 288 100 222 210 164 204 193 72 252 219 160 260 280 207 197 275 245 261 278 219 69 291 233 285 214 99 65 219 245 303 280 237 247 203 129 122 243 189 179 252 245 63 5667 1033.7400000000 114 5667 58 52 1032.7500000000 1034.7900000000 2.0400000000 30 14588 1.0000000000 1 1 1033.7400000000 100.0000000000 52 100 342.5192307692 False False 448 138 452 414 78 185 416 558 492 346 428 296 447 384 432 137 496 510 159 375 524 497 84 448 455 480 410 172 423 120 550 470 444 84 115 92 102 508 135 183 533 415 472 306 425 315 404 117 357 457 452 71 5668 1066.4800000000 114 5668 22 19 1066.0100000000 1067.2400000000 1.2300000000 41 5568 1.0000000000 1 3 1066.4700000000 100.0000000000 19 100 81.0526315789 False False 60 67 119 110 87 55 101 73 84 90 120 100 61 65 69 71 70 73 65 5669 1087.3600000000 114 5669 54 51 1086.9600000000 1088.2200000000 1.2600000000 48 11635 1.0000000000 1 1 1087.3600000000 100.0000000000 51 100 306.3725490196 False False 107 419 213 301 197 609 428 66 202 121 356 276 86 317 254 548 215 345 392 221 268 210 306 280 269 295 422 240 309 384 275 148 132 699 247 731 341 289 305 409 159 165 231 363 481 431 199 254 427 282 401 5670 1091.1800000000 114 5670 28 27 1090.3700000000 1091.8200000000 1.4500000000 50 7889 1.0000000000 1 1 1091.1800000000 100.0000000000 27 100 133.1111111111 False False 96 162 113 107 110 80 128 242 124 301 115 115 82 215 166 99 204 61 111 86 151 130 106 100 182 63 145 5671 1104.2400000000 114 5671 55 53 1103.5200000000 1104.8500000000 1.3300000000 56 4501 12.0000000000 1 1 1104.2400000000 100.0000000000 53 100 515.9245283018 False False 198 151 386 233 236 221 187 2384 351 1149 962 288 1847 2545 199 194 220 95 1802 217 168 278 1013 163 65 69 359 209 243 149 124 385 296 122 283 181 940 207 134 207 223 875 196 1286 685 1975 140 74 1037 132 67 946 248 5672 1131.1000000000 114 5672 57 54 1130.2200000000 1132.2400000000 2.0200000000 70 1878 0.7500000000 2 4 1131.0400000000 415.3232859204 54 100 588.4629629629 False False 149 73 1131 227 137 1392 615 630 133 522 2778 498 501 910 521 671 1410 329 308 1344 327 94 186 184 307 74 446 255 170 1535 273 107 351 383 945 1553 255 735 249 154 283 374 398 143 1147 647 804 914 1558 272 509 504 196 1166 5673 1146.4100000000 114 5673 43 31 1145.9700000000 1147.3200000000 1.3500000000 72 7367 0.6666666666 1 3 1146.4100000000 108.4246521403 31 100 81.7419354838 False False 91 199 96 62 88 79 53 52 70 81 86 65 78 120 66 117 74 55 82 71 81 83 115 65 64 81 84 53 69 85 69 5674 1162.3200000000 114 5674 59 55 1161.7500000000 1162.6600000000 0.9100000000 78 4732 2.0000000000 1 1 1162.3200000000 100.0000000000 55 100 172.7272727272 False False 122 160 92 174 167 117 122 175 151 110 196 312 183 118 202 150 109 190 373 121 167 135 147 152 123 319 135 198 145 179 110 156 135 240 172 163 118 202 137 180 129 152 168 357 164 158 330 212 128 72 179 128 157 330 179 5675 1167.0600000000 114 5675 46 41 1165.8500000000 1168.6000000000 2.7500000000 80 7940 2.0000000000 1 1 1167.0600000000 100.0000000000 41 100 145.3902439024 False False 141 151 91 142 180 139 131 165 124 163 165 138 139 163 161 114 164 122 164 146 151 130 136 126 138 136 189 122 112 81 145 205 160 171 166 134 134 144 203 168 107 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline 9605bd7c-d569-4828-ad7f-6ed100146953 Proline (1TMS) A117006 101 C8H17NO2Si True False False 1 5676 1178.6000000000 114 5676 41 40 1178.0400000000 1179.4500000000 1.4100000000 86 3774 0.8275862068 25 29 1178.6000000000 120.6278568028 40 100 864.2500000000 False False 1513 868 723 710 307 554 1211 213 680 407 465 238 1029 1840 2102 1381 2511 1802 227 1007 781 1196 248 1706 279 905 527 1144 197 362 1127 449 1320 1236 417 410 1345 599 211 323 5677 1182.8100000000 114 5677 20 19 1182.3200000000 1183.3500000000 1.0300000000 88 12359 1.0000000000 1 1 1182.8100000000 100.0000000000 19 100 74.2631578947 False False 83 55 84 78 92 102 83 75 85 57 74 55 66 60 59 71 72 89 71 5678 1188.4500000000 114 5678 15 12 1188.0900000000 1188.9300000000 0.8400000000 89 8332 1.0000000000 1 1 1188.4500000000 100.0000000000 12 100 70.5833333333 False False 69 90 89 66 82 59 78 62 61 65 65 61 5679 1189.4400000000 114 5679 8 8 1189.2500000000 1189.7400000000 0.4900000000 89 9938 1.0000000000 1 1 1189.4400000000 100.0000000000 8 100 97.6250000000 False False 70 127 102 139 69 80 109 85 5680 1190.3300000000 114 5680 13 11 1190.1000000000 1190.9000000000 0.8000000000 89 5567 1.0000000000 1 1 1190.3300000000 100.0000000000 11 100 142.7272727272 False False 203 115 121 207 145 109 119 210 136 128 77 5681 1200.0000000000 114 5681 55 55 1199.8300000000 1200.1600000000 0.3300000000 93 4640 7.0000000000 2 2 1200.0000000000 100.0000000000 55 100 839.4545454545 False False 985 938 706 971 917 744 599 785 910 884 778 795 718 899 870 920 622 874 911 518 926 975 956 896 1029 913 1014 947 1022 858 659 926 1011 857 867 826 846 648 846 773 998 916 1021 769 927 775 689 821 506 509 870 894 899 837 600 1b39571b-0ae8-4a9a-ae80-4b898d11a981 Valine Acid (Amino) M000030 101 L- C5H11NO2 InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 72-18-4 ChEBI:16414 C00183 valine c3f371a7-0c27-4fe9-90d7-53f8e8bf963f Valine (2TMS) A122001 101 C11H27NO2Si2 15984-93-7 True False False 1 5682 1207.3000000000 114 5682 20 15 1206.9400000000 1207.9600000000 1.0200000000 95 7065 0.4000000000 3 5 1207.3000000000 151.8682174817 15 100 129.3333333333 False False 317 130 97 95 61 190 180 94 114 188 101 58 55 164 96 5683 1226.3100000000 114 5683 14 11 1225.8400000000 1226.7300000000 0.8900000000 104 10845 1.0000000000 1 1 1226.3100000000 100.0000000000 11 100 113.0909090909 False False 101 81 111 170 167 68 54 134 104 170 84 5684 1235.8400000000 114 5684 18 16 1235.0400000000 1236.5400000000 1.5000000000 108 11750 1.0000000000 1 1 1235.8400000000 100.0000000000 16 100 70.3125000000 False False 57 69 54 55 52 69 63 79 52 68 70 70 146 71 59 91 5685 1241.1600000000 114 5685 81 54 1240.1600000000 1242.3400000000 2.1800000000 110 3525 0.2000000000 4 15 1241.5500000000 554.0069865884 54 100 240.0555555555 False False 141 65 799 88 79 584 689 60 113 113 217 124 79 187 68 147 1306 84 164 887 103 107 100 89 129 124 93 100 158 74 341 121 101 87 144 368 483 781 127 104 127 117 70 132 89 126 150 754 969 69 137 145 119 231 5686 1253.2600000000 114 5686 56 54 1252.7700000000 1254.8800000000 2.1100000000 114 4374 46.0000000000 1 1 1253.2600000000 100.0000000000 54 100 680.9629629629 False False 667 1418 325 996 863 562 623 79 1099 115 544 321 98 920 116 865 386 702 493 644 103 864 1157 961 1128 349 1141 734 863 1090 843 824 1233 788 584 861 517 97 975 780 1097 828 905 318 1202 78 306 481 548 602 998 802 357 522 587ce5aa-008a-469c-ab39-82cc4d0ca779 Ethanolamine Alcohol (Amino) M000096 101 no C2H7NO InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 141-43-5 ChEBI:16000 C00189 ethanolamine 3771176a-f95b-494a-8172-e57260ac372c Ethanolamine (3TMS) A128002 101 C11H31NOSi3 5630-81-9 True False False 1 5687 1259.4500000000 114 5687 55 55 1259.1200000000 1259.7700000000 0.6500000000 118 3853 1.0000000000 8 18 1259.4500000000 1155.3747442430 55 100 8855.8363636363 False False 8212 9719 6749 9817 8914 7816 7593 8480 8367 9141 8123 10949 8061 7352 8947 8433 7970 9862 11957 7840 8971 7992 7921 8931 9395 11073 8164 9323 8386 8731 7505 9490 8678 10343 8820 8394 8112 10592 9914 9778 8529 9977 8638 10302 9453 7641 9044 7979 7891 7661 8115 8311 9112 11561 8042 5688 1273.2500000000 114 5688 55 54 1272.8700000000 1273.5600000000 0.6900000000 121 5365 0.6363636363 8 11 1273.2200000000 235.0915258921 54 100 750.8703703703 False False 817 878 835 764 822 674 620 843 839 683 705 552 823 407 737 839 683 922 611 492 872 941 765 905 863 781 719 941 650 780 788 891 575 754 837 811 873 864 736 777 802 827 676 648 728 579 676 566 670 516 866 822 808 694 5689 1280.5300000000 114 5689 37 22 1279.4500000000 1281.1900000000 1.7400000000 126 13800 1.0000000000 1 1 1280.5300000000 100.0000000000 22 100 104.2727272727 False False 131 130 95 102 78 120 67 105 76 136 76 121 133 109 64 80 160 126 93 112 67 113 5690 1285.9100000000 114 5690 15 14 1285.6600000000 1286.2800000000 0.6200000000 127 4305 0.7142857142 5 7 1285.9700000000 161.3142488234 14 100 140.9285714285 False False 72 307 104 120 63 145 152 186 84 159 167 53 183 178 5691 1289.9500000000 114 5691 51 50 1289.4300000000 1290.6200000000 1.1900000000 128 3946 0.8571428571 12 28 1289.9600000000 520.2616548294 50 100 1209.8400000000 False False 1139 2199 987 1453 1247 1156 1153 81 1295 1031 952 1249 1596 1101 1309 1166 1230 1449 1662 1458 1521 1081 1647 1359 1322 1334 1221 1301 1613 1473 863 1318 1085 748 1165 1426 1511 1409 1089 989 1788 750 67 1040 1003 842 1256 1322 994 1042 5692 1296.3000000000 114 5692 44 40 1295.2300000000 1296.8600000000 1.6300000000 130 1988 0.1034482758 23 58 1296.3200000000 3006.5949182417 40 100 865.5500000000 False False 397 502 3834 177 228 833 2035 466 223 469 154 4213 4736 691 807 340 1464 498 74 344 231 1685 75 361 353 625 1324 128 72 111 365 163 597 351 2395 2225 392 266 81 337 5693 1301.9200000000 114 5693 55 49 1301.3300000000 1302.6100000000 1.2800000000 132 4406 1.0000000000 2 2 1301.9300000000 100.0000000000 49 100 266.5306122448 False False 191 403 381 202 174 167 397 236 200 97 269 171 268 173 158 541 93 233 227 398 415 129 243 119 278 222 386 144 284 150 211 279 245 102 180 195 262 158 449 141 227 113 298 384 1540 201 208 141 377 5694 1309.3300000000 114 5694 55 43 1308.6100000000 1309.9300000000 1.3200000000 136 9910 1.0000000000 1 1 1309.3300000000 100.0000000000 43 100 112.8604651162 False False 87 147 68 65 99 67 100 127 286 88 85 76 128 213 67 146 102 95 104 273 68 109 136 62 96 93 68 80 65 120 132 108 88 83 245 65 166 66 111 84 65 210 110 5695 1315.5400000000 114 5695 25 21 1314.7600000000 1316.3100000000 1.5500000000 138 5498 1.0000000000 1 1 1315.5400000000 100.0000000000 21 100 121.5714285714 False False 72 152 55 118 127 62 69 79 322 78 319 94 65 79 77 88 121 61 200 215 100 5696 1319.2200000000 114 5696 22 22 1318.9700000000 1319.7100000000 0.7400000000 140 7849 0.4000000000 2 5 1319.1800000000 111.4801671678 22 100 70.5000000000 False False 66 63 61 83 62 69 74 76 96 65 65 77 85 77 60 61 79 67 62 65 67 71 5697 1325.0600000000 114 5697 11 9 1324.5500000000 1325.6400000000 1.0900000000 143 13527 1.0000000000 1 1 1325.0600000000 100.0000000000 9 100 85.4444444444 False False 87 97 82 70 53 108 115 91 66 5698 1329.0900000000 114 5698 55 55 1328.6100000000 1329.6300000000 1.0200000000 145 14999 1.0000000000 1 1 1329.0900000000 100.0000000000 55 100 274.8545454545 False False 255 182 249 275 319 347 274 283 315 293 272 161 283 328 179 325 302 265 291 219 189 268 316 265 301 242 338 286 330 289 307 302 293 201 254 366 277 291 306 260 329 307 308 154 248 276 245 345 206 256 191 364 306 266 218 5699 1332.3000000000 114 5699 10 8 1331.8400000000 1332.5900000000 0.7500000000 146 11179 1.0000000000 1 1 1332.3000000000 100.0000000000 8 100 68.7500000000 False False 82 61 77 65 66 58 79 62 5700 1344.3400000000 114 5700 12 9 1343.7500000000 1344.9600000000 1.2100000000 153 8092 1.0000000000 1 1 1344.3400000000 100.0000000000 9 100 107.1111111111 False False 110 172 147 61 100 95 86 71 122 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 5701 1350.0300000000 114 5701 49 49 1349.8100000000 1350.4000000000 0.5900000000 154 4216 0.8627450980 13 51 1350.0200000000 1766.3254651404 49 100 4367.8775510204 False False 1868 3742 6997 2217 2269 6709 10228 2936 3073 639 7543 3626 20305 1784 810 19121 2269 3291 3865 8118 785 2868 2016 4483 2698 6479 1768 2948 1719 2959 6906 3329 4934 3019 1809 2972 2458 6247 539 2464 842 77 13418 13168 2566 3118 2526 648 2853 5702 1368.4600000000 114 5702 41 37 1367.8600000000 1368.8800000000 1.0200000000 161 2878 3.0000000000 1 1 1368.4600000000 100.0000000000 37 100 199.9189189189 False False 343 122 131 225 277 81 168 344 133 517 95 566 181 202 136 308 190 222 106 91 137 241 102 337 76 56 128 94 220 67 112 542 427 98 52 127 143 5703 1370.7200000000 114 5703 8 8 1370.4800000000 1371.1400000000 0.6600000000 162 6782 1.0000000000 1 1 1370.7200000000 100.0000000000 8 100 75.1250000000 False False 69 67 103 68 68 75 60 91 3dd2e9ad-db9a-460e-8a6b-c01b0f67ac4e Threonine Acid (Amino) M000016 101 L- C4H9NO3 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 72-19-5 ChEBI:16857 C00188 threonine e449a211-33fc-45f4-b4f4-03cde1d4f4bf Threonine (3TMS) A140001 101 C13H33NO3Si3 64569-35-3 True False False 1 5704 1375.3000000000 114 5704 48 48 1375.0300000000 1375.6700000000 0.6400000000 163 3864 0.6153846153 11 13 1375.3200000000 151.3801047996 48 100 536.1041666666 False False 206 443 1129 258 337 853 1162 274 364 226 661 498 1847 304 175 2024 278 311 502 816 213 299 349 600 369 758 251 314 336 345 788 405 937 316 311 295 368 541 195 283 253 1629 1337 329 332 342 140 430 5705 1382.5500000000 114 5705 11 9 1382.0700000000 1382.9200000000 0.8500000000 167 14190 1.0000000000 1 1 1382.5500000000 100.0000000000 9 100 61.0000000000 False False 69 61 62 64 55 62 56 65 55 5706 1390.3600000000 114 5706 54 48 1389.8700000000 1390.7000000000 0.8300000000 171 10479 1.0000000000 1 1 1390.3600000000 100.0000000000 48 100 191.3541666666 False False 162 289 194 147 219 184 149 169 254 245 216 176 167 208 251 233 188 155 165 227 225 217 205 179 226 217 201 172 161 190 159 141 231 196 186 151 170 204 187 177 183 173 213 116 189 179 175 164 5707 1408.6900000000 114 5707 19 18 1408.2600000000 1409.2400000000 0.9800000000 181 11846 1.0000000000 1 1 1408.6900000000 100.0000000000 18 100 85.5555555555 False False 66 70 106 97 106 78 68 55 115 72 83 112 68 109 121 70 59 85 5708 1411.3100000000 114 5708 23 21 1410.8500000000 1411.8600000000 1.0100000000 182 8622 1.0000000000 1 1 1411.3100000000 100.0000000000 21 100 88.6666666666 False False 80 73 90 70 72 111 78 80 161 113 95 105 91 107 51 73 80 89 83 62 98 5709 1418.4400000000 114 5709 59 55 1417.9800000000 1418.7800000000 0.8000000000 187 1823 6.0000000000 1 1 1418.4400000000 100.0000000000 55 100 369.8363636363 False False 371 397 443 375 391 466 478 376 395 277 411 156 357 386 455 340 471 296 125 453 485 398 382 375 464 203 367 311 376 352 405 291 415 285 402 397 429 472 344 286 420 332 423 133 381 380 267 467 475 476 456 391 368 141 373 5710 1421.5300000000 114 5710 9 9 1421.1700000000 1421.8000000000 0.6300000000 188 5983 1.0000000000 1 1 1421.5300000000 100.0000000000 9 100 125.1111111111 False False 69 66 65 202 224 72 131 90 207 5711 1428.4200000000 114 5711 59 55 1427.9800000000 1428.7700000000 0.7900000000 192 5735 1.6666666666 1 3 1428.3900000000 113.2372434430 55 100 272.7818181818 False False 276 213 304 277 270 350 306 278 265 171 285 190 265 257 325 202 342 251 162 303 279 300 261 298 348 231 283 280 326 238 297 244 257 226 275 290 257 340 269 229 314 270 316 182 279 285 192 312 332 318 321 281 310 181 290 5712 1442.1600000000 114 5712 70 54 1441.3000000000 1442.6300000000 1.3300000000 196 13480 1.0000000000 1 1 1442.1600000000 100.0000000000 54 100 113.0000000000 False False 100 120 73 115 123 118 107 91 125 96 118 102 119 143 122 118 127 80 163 144 128 133 95 147 101 143 111 151 94 122 117 143 75 113 131 139 134 138 55 86 108 116 65 85 111 79 112 143 125 122 94 108 71 103 e1c96184-edca-44c4-bb80-68492e5bf368 NA145015 A145015 101 True False False 1 5713 1455.3800000000 114 5713 55 55 1455.0900000000 1455.5500000000 0.4600000000 202 4792 1.0000000000 9 24 1455.4000000000 801.0143416540 55 100 2097.0909090909 False False 2435 2479 2550 2302 1987 2464 2466 1877 2396 1459 2114 834 1848 2443 2579 2170 2696 1545 828 2455 2628 2062 2436 2576 2698 1207 2420 1985 2252 2025 2573 1824 2046 1587 2282 2442 2654 2693 1916 1662 2278 2053 2444 638 2212 1977 1048 2302 2595 2592 2432 2041 2200 941 1692 5714 1462.8700000000 114 5714 48 48 1462.6300000000 1463.2400000000 0.6100000000 206 11247 1.0000000000 1 1 1462.8700000000 100.0000000000 48 100 1135.5208333333 False False 607 1290 1162 1138 1063 1442 1215 1484 856 1697 1519 1023 1481 931 1211 1880 689 1306 1727 1477 1120 1668 923 1188 849 1246 983 941 836 792 942 677 800 813 878 1345 1112 883 1204 1346 829 1193 1416 839 1564 1051 1054 815 5715 1475.8400000000 114 5715 52 49 1475.5200000000 1476.5400000000 1.0200000000 211 640 6.3333333333 1 3 1475.8100000000 115.1058124157 49 100 320.3061224489 False False 93 234 136 261 270 242 163 145 314 1078 210 72 202 188 396 1075 209 149 190 140 230 1039 187 458 304 201 90 379 199 265 86 258 80 954 405 322 115 242 111 896 187 709 218 251 98 221 309 859 255 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- Alkane M000535 101 n- C15H32 InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3 629-62-9 ChEBI:28897 C08388 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- A150001 101 C15H32 629-62-9 True False False 1 5716 1500.0000000000 114 5716 55 55 1499.7800000000 1500.3700000000 0.5900000000 221 4644 0.9545454545 19 22 1500.0000000000 319.2747916187 55 100 1358.2909090909 False False 1319 1388 1580 1455 1354 1239 1319 875 1322 1139 1351 1550 820 1431 1225 1370 1553 1193 1612 1780 1227 1412 1278 1279 1471 1630 1511 1540 1362 1225 1233 1426 1434 1420 1248 1465 1436 1689 1382 1229 1427 1408 1335 1430 1417 988 1190 1122 1603 1462 1263 1366 1434 1365 1124 5717 1508.1300000000 114 5717 42 36 1507.3700000000 1508.5300000000 1.1600000000 226 3616 2.0000000000 2 2 1508.1000000000 100.0000000000 36 100 178.9166666666 False False 171 172 93 188 233 94 102 55 151 92 336 88 409 96 71 207 87 111 133 162 62 221 891 161 72 154 191 102 96 150 380 339 100 281 64 126 5718 1515.5000000000 114 5718 70 47 1514.7500000000 1516.4000000000 1.6500000000 229 6842 1.0000000000 1 1 1515.5000000000 100.0000000000 47 100 109.1489361702 False False 79 91 85 116 123 121 104 76 83 98 97 83 102 137 164 92 94 94 83 71 132 107 151 100 118 99 111 86 131 98 128 81 121 101 145 109 141 92 155 136 76 121 137 95 142 146 78 5719 1521.9200000000 114 5719 55 53 1521.1200000000 1522.3500000000 1.2300000000 232 12931 1.0000000000 1 1 1521.9200000000 100.0000000000 53 100 892.3773584905 False False 667 1897 736 1370 832 974 1116 97 967 60 672 845 1099 138 929 1053 947 1281 1343 126 560 760 892 1099 1025 1134 885 838 966 1021 965 963 480 1078 872 1064 964 1058 1159 1079 994 994 1229 301 816 113 1327 887 840 881 977 1181 745 5720 1527.5800000000 114 5720 47 47 1526.9700000000 1528.1400000000 1.1700000000 234 14250 1.0000000000 1 1 1527.5800000000 100.0000000000 47 100 532.2340425531 False False 171 68 95 619 703 375 146 318 990 1464 336 386 1050 1859 68 65 74 366 274 1187 495 870 277 499 182 789 96 871 157 529 85 238 918 1057 304 690 234 1561 462 668 142 141 151 457 637 1521 370 5721 1530.8800000000 114 5721 44 44 1530.5100000000 1531.4100000000 0.9000000000 235 6476 1.0000000000 1 3 1530.8900000000 169.1249546857 44 100 1046.3181818181 False False 1063 4114 883 1167 536 856 1563 1305 1222 1022 1582 216 1915 1410 2228 1171 96 1176 145 1504 715 1035 463 2575 417 868 804 1628 384 324 403 1532 727 1273 80 1654 96 1392 1057 1357 873 532 103 572 5722 1543.1000000000 114 5722 23 19 1542.6700000000 1543.8900000000 1.2200000000 244 7885 1.0000000000 3 3 1543.1000000000 104.8897392627 19 100 66.6842105263 False False 63 64 75 58 56 59 84 61 59 76 65 62 53 56 55 112 77 68 64 5723 1552.7700000000 114 5723 20 20 1552.3600000000 1553.1100000000 0.7500000000 248 3976 1.5000000000 4 4 1552.7400000000 100.0000000000 20 100 70.3500000000 False False 124 80 69 78 63 53 65 115 65 76 74 55 66 56 51 57 64 68 73 55 5724 1564.2200000000 114 5724 58 48 1563.5900000000 1564.8600000000 1.2700000000 253 10076 1.0000000000 1 1 1564.2200000000 100.0000000000 48 100 131.3541666666 False False 88 178 82 133 130 112 171 119 128 56 155 159 160 121 192 178 122 125 108 167 106 129 89 119 179 151 127 127 166 101 146 98 124 130 128 112 113 193 162 156 110 112 155 83 106 125 149 125 5725 1570.3400000000 114 5725 60 47 1568.6800000000 1570.9000000000 2.2200000000 256 6010 1.0000000000 1 1 1570.3400000000 100.0000000000 47 100 135.1276595744 False False 64 167 99 102 89 135 119 191 86 106 90 122 192 86 127 329 98 393 248 142 107 248 125 180 166 69 353 116 118 102 109 94 76 127 157 85 154 75 168 51 154 135 54 82 88 84 89 5726 1583.4300000000 114 5726 32 28 1582.6300000000 1584.0100000000 1.3800000000 262 2559 3.6666666666 6 6 1583.4800000000 100.0000000000 28 100 340.4642857142 False False 316 585 281 496 462 125 74 190 407 566 751 509 371 64 374 579 97 308 125 505 89 148 230 157 593 340 540 251 5727 1599.3800000000 114 5727 48 48 1599.0400000000 1599.7600000000 0.7200000000 272 3920 6.0000000000 1 1 1599.3800000000 100.0000000000 48 100 568.7500000000 False False 434 534 736 544 586 597 332 432 772 572 555 523 396 624 702 458 431 464 417 433 696 604 837 637 508 493 589 427 835 502 531 487 392 705 898 568 837 410 750 595 454 692 500 384 524 569 866 468 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 5728 1612.2800000000 114 5728 48 48 1612.0400000000 1612.6900000000 0.6500000000 276 342 0.8461538461 19 52 1612.2600000000 716.0706453863 48 100 1889.7083333333 False False 392 1136 2396 1715 885 2468 2730 1722 1453 1349 2467 2084 4218 1402 1227 4330 1343 954 838 2423 2942 1217 2336 1969 1199 1919 2398 1240 789 585 2361 696 5598 2312 1168 1930 1711 1751 960 1104 2312 3647 3220 495 1594 3043 1185 1493 5729 1620.3800000000 114 5729 28 22 1619.9800000000 1620.8600000000 0.8800000000 278 1841 0.3636363636 9 11 1620.3400000000 172.6518277320 22 100 94.9545454545 False False 64 87 93 147 82 119 62 103 140 56 99 170 92 69 107 65 95 69 138 67 70 95 5730 1624.5600000000 114 5730 16 13 1624.2500000000 1624.8800000000 0.6300000000 280 12503 1.0000000000 1 1 1624.5600000000 100.0000000000 13 100 69.6153846153 False False 66 61 67 73 70 65 62 78 66 97 74 61 65 5731 1639.7400000000 114 5731 43 37 1639.1000000000 1640.3500000000 1.2500000000 287 5584 1.0000000000 1 2 1639.7700000000 100.7413368858 37 100 87.2162162162 False False 91 129 86 61 67 94 106 120 74 72 95 98 120 123 60 107 73 82 103 77 62 79 81 75 125 79 66 94 60 100 58 88 74 77 84 95 92 5732 1645.1900000000 114 5732 58 38 1644.0900000000 1646.8600000000 2.7700000000 289 4985 1.0000000000 1 1 1645.1900000000 100.0000000000 38 100 90.9210526315 False False 80 120 53 96 71 112 72 78 84 65 103 76 123 118 76 134 70 64 93 104 58 103 55 104 99 81 89 109 60 114 67 121 98 130 53 115 138 69 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 5733 1665.0200000000 114 5733 48 48 1664.4900000000 1665.5300000000 1.0400000000 296 2415 0.8000000000 14 60 1665.0100000000 1209.4055232299 48 100 3138.8750000000 False False 785 1671 6394 3419 2446 4184 2606 2455 2474 2992 3582 2738 4440 3162 3936 4684 1770 1989 1725 3013 4693 2041 5172 5645 2534 2214 4516 1269 1784 973 5423 845 6625 4406 2966 3227 3731 2665 2644 2313 3063 4455 3603 402 2760 4949 3611 1672 5734 1698.6900000000 114 5734 25 21 1698.1100000000 1699.2700000000 1.1600000000 315 3187 0.1739130434 22 23 1698.6900000000 126.4250946447 21 100 72.6666666666 False False 69 124 96 59 62 54 62 57 128 61 63 54 67 90 76 83 68 65 67 54 67 5735 1704.9700000000 114 5735 54 47 1704.4300000000 1705.4400000000 1.0100000000 318 14131 1.0000000000 1 1 1704.9700000000 100.0000000000 47 100 174.2978723404 False False 253 59 176 170 156 149 188 271 254 203 235 204 109 136 97 160 175 161 606 64 95 130 289 208 133 183 231 166 142 247 233 116 339 129 113 159 232 82 131 112 106 129 78 193 136 134 120 5736 1707.9800000000 114 5736 43 41 1707.4100000000 1708.4000000000 0.9900000000 319 10433 1.0000000000 1 1 1707.9800000000 100.0000000000 41 100 118.6585365853 False False 67 199 128 122 106 93 124 137 109 123 189 80 95 119 101 159 126 148 154 107 61 140 177 135 53 87 120 114 110 69 158 165 84 108 102 158 155 81 71 108 123 5737 1712.0200000000 114 5737 12 11 1711.6000000000 1712.3000000000 0.7000000000 320 11804 1.0000000000 1 1 1712.0200000000 100.0000000000 11 100 66.7272727272 False False 57 114 68 63 57 53 52 62 55 92 61 c58e0717-cc79-44c4-84ae-5874893a1364 NA A174005 101 True False False 1 5738 1720.4600000000 114 5738 48 48 1720.1400000000 1720.7500000000 0.6100000000 324 3107 0.6666666666 17 30 1720.4500000000 214.7953341445 48 100 365.0833333333 False False 430 232 518 293 436 366 418 640 358 94 522 436 295 306 210 217 376 437 420 895 135 271 269 765 530 303 425 717 245 444 456 358 178 417 231 390 346 470 186 328 181 223 354 83 470 334 215 301 5739 1733.8100000000 114 5739 13 12 1733.4000000000 1734.2000000000 0.8000000000 330 3236 0.5000000000 3 4 1733.7500000000 100.0000000000 12 100 71.8333333333 False False 110 71 81 66 70 78 65 66 65 67 57 66 5740 1745.4300000000 114 5740 50 50 1744.7500000000 1745.6800000000 0.9300000000 333 2246 2.2500000000 2 4 1745.4600000000 300.1626955812 50 100 732.2000000000 False False 936 426 926 687 893 736 747 62 1168 792 301 1006 926 704 653 574 545 53 677 869 741 1981 369 583 651 1440 1024 661 806 1264 582 784 1087 616 476 1025 665 695 623 879 513 702 536 504 720 214 862 620 617 689 5741 1756.6800000000 114 5741 44 38 1755.9100000000 1757.1800000000 1.2700000000 337 4560 0.6666666666 2 3 1756.6800000000 134.4678246735 38 100 91.7105263157 False False 82 125 54 85 66 62 101 116 86 119 108 85 58 85 150 139 110 63 109 93 101 123 60 97 113 130 96 80 69 96 106 52 62 98 64 83 79 80 5742 1765.4100000000 114 5742 49 48 1765.2100000000 1765.8900000000 0.6800000000 339 3704 1.5000000000 1 2 1765.3800000000 182.4590146963 48 100 546.6250000000 False False 169 251 368 730 350 814 327 338 515 614 548 525 567 516 1304 478 225 235 257 373 1078 279 876 740 364 338 970 222 390 135 1032 165 1151 817 553 517 932 342 708 334 488 629 445 150 554 1145 1013 367 5743 1774.7800000000 114 5743 56 48 1774.0500000000 1775.2700000000 1.2200000000 340 14763 1.0000000000 1 1 1774.7800000000 100.0000000000 48 100 205.0208333333 False False 362 140 306 192 235 148 227 334 140 86 276 240 236 114 112 96 324 231 229 189 97 202 144 322 215 151 241 344 168 283 221 360 134 266 227 201 199 273 137 217 103 96 164 83 237 187 137 215 5744 1789.3800000000 114 5744 18 12 1788.5600000000 1790.1300000000 1.5700000000 345 11097 1.0000000000 1 1 1789.3800000000 100.0000000000 12 100 74.0833333333 False False 66 69 65 131 75 64 70 81 64 63 65 76 5745 1792.9300000000 114 5745 9 7 1792.3300000000 1793.2300000000 0.9000000000 346 12491 1.0000000000 1 1 1792.9300000000 100.0000000000 7 100 69.4285714285 False False 82 52 59 55 84 88 66 5746 1800.0000000000 114 5746 55 55 1799.7600000000 1800.2700000000 0.5100000000 347 5029 1.1666666666 4 6 1800.0400000000 549.2870220099 55 100 2452.9454545454 False False 2652 2504 1729 3076 2059 2290 2543 2046 2698 2613 1880 1928 1880 2648 2655 2685 2862 2262 2079 2803 2809 2177 2721 2636 2826 2114 2900 2555 2445 2193 2136 2696 2903 2707 2483 2701 3021 2317 2545 2475 2872 2640 2629 1933 2642 2258 1944 2129 2646 2549 2476 2382 2281 2323 1956 5747 1803.4200000000 114 5747 37 36 1802.8900000000 1804.2300000000 1.3400000000 347 4839 1.0000000000 1 1 1803.4200000000 100.0000000000 36 100 413.3888888888 False False 1239 4031 418 298 171 129 444 740 363 159 72 217 278 212 1564 68 163 418 270 119 546 291 191 116 103 347 141 63 122 295 96 216 397 195 300 90 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 5748 1811.6000000000 114 5748 48 48 1811.3300000000 1812.4500000000 1.1200000000 348 162 0.9237288135 98 118 1811.6000000000 230.7745903201 48 100 1815.1875000000 False False 1808 1788 1784 1670 1704 1606 1695 1727 1815 2241 1749 1603 1775 1634 2618 1744 1817 1697 1771 1775 2498 1772 2007 1839 1668 1594 1709 1683 1592 1657 1684 1844 2407 1599 1752 1774 1717 1689 2421 1753 1876 1592 1808 1798 1775 1943 2067 1590 5749 1815.5000000000 114 5749 40 37 1813.9200000000 1816.2800000000 2.3600000000 348 299 10.0000000000 3 3 1815.5000000000 100.0000000000 37 100 1228.6216216216 False False 1445 248 1873 1218 1368 1064 1354 1437 1513 1181 1476 526 1720 1593 1655 1263 1421 1263 1518 659 1711 241 1445 1195 1487 443 768 1451 641 1368 1505 1409 1472 1492 1445 1196 395 5750 1825.4000000000 114 5750 28 22 1824.5300000000 1826.4100000000 1.8800000000 352 14117 1.0000000000 1 1 1825.4000000000 100.0000000000 22 100 92.4545454545 False False 112 277 89 88 62 52 100 78 75 134 72 66 112 84 70 74 99 123 68 57 72 70 5751 1832.4800000000 114 5751 52 40 1831.8100000000 1833.2800000000 1.4700000000 353 10410 1.0000000000 1 1 1832.4800000000 100.0000000000 40 100 91.3500000000 False False 178 88 79 100 115 67 82 81 79 82 110 108 89 121 107 111 76 93 108 84 98 88 96 90 75 64 76 80 59 85 94 104 95 115 74 94 65 81 99 64 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 5752 1839.7200000000 114 5752 49 48 1839.2600000000 1840.4300000000 1.1700000000 358 1898 0.7540983606 52 61 1839.8300000000 192.5724694522 48 100 653.3125000000 False False 501 1003 616 548 750 779 670 611 315 565 979 720 830 736 573 716 715 647 618 527 570 837 879 1175 538 578 639 719 611 636 676 402 524 564 649 804 818 500 348 650 405 653 910 176 707 928 432 612 5753 1843.8800000000 114 5753 49 48 1843.3800000000 1844.2200000000 0.8400000000 360 7842 1.0000000000 1 1 1843.8800000000 100.0000000000 48 100 276.9166666666 False False 221 396 151 292 271 221 334 283 143 264 258 286 322 216 255 400 205 356 384 285 236 282 256 225 312 359 241 405 321 322 268 303 234 233 310 286 232 308 262 363 222 330 296 160 249 216 206 312 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 5754 1848.5200000000 114 5754 48 48 1848.1500000000 1848.8100000000 0.6600000000 362 2151 0.8630136986 25 73 1848.4500000000 502.2058834029 48 100 1469.4166666666 False False 2015 4622 2253 760 797 992 665 1153 726 1870 787 467 1431 1597 1508 1205 8219 1819 874 1091 2238 1016 1020 1188 984 849 1272 1657 380 2261 722 1937 2183 806 1039 1191 995 812 2226 1110 1441 1249 648 1575 927 1214 1525 1216 5755 1857.5900000000 114 5755 50 50 1857.3500000000 1857.8600000000 0.5100000000 365 5872 1.0000000000 2 2 1857.6000000000 100.0000000000 50 100 3031.0400000000 False False 4297 8094 4226 1827 1831 2026 1575 2325 1820 4292 1786 1265 2839 3450 3410 2714 14665 3737 2161 2466 4910 2066 2364 2307 2380 2098 2907 3349 841 5103 1615 4186 4690 1853 2383 2512 2312 1910 5188 2507 67 3942 60 2805 1539 3854 1909 2844 3298 2947 5756 1866.4400000000 114 5756 40 29 1865.5900000000 1867.5600000000 1.9700000000 370 7452 1.0000000000 1 1 1866.4400000000 100.0000000000 29 100 85.7931034482 False False 77 97 70 91 97 59 78 70 104 63 98 112 54 97 77 136 70 78 64 73 66 112 114 64 79 58 84 131 115 5757 1868.5500000000 114 5757 9 8 1867.8700000000 1868.9000000000 1.0300000000 371 13994 1.0000000000 1 1 1868.5500000000 100.0000000000 8 100 95.1250000000 False False 120 90 63 202 101 60 65 60 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 5758 1874.6600000000 114 5758 48 48 1874.3100000000 1875.0300000000 0.7200000000 372 733 0.8484848484 17 33 1874.6900000000 486.7858495714 48 100 1384.1041666666 False False 2015 4056 1874 756 674 913 729 1065 511 1297 920 614 1140 1122 1189 1043 7009 4036 821 805 1644 1003 917 1761 789 912 1079 3618 623 1737 794 1738 1826 774 922 1008 755 746 1363 1045 915 1150 661 1906 874 1104 1303 881 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane Alkane M000543 101 n- C19H40 InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 ChEBI:32927 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane A190001 101 C19H40 True False False 1 5759 1900.0000000000 114 5759 55 55 1899.8000000000 1900.2200000000 0.4200000000 382 5279 1.0000000000 24 34 1900.0000000000 229.2743424872 55 100 3222.4545454545 False False 3450 3695 3042 3752 3149 3162 3059 1927 3442 3042 2804 3347 2023 3514 2825 3292 3445 3234 3343 3549 3293 3729 3499 3366 3431 3662 3667 3527 3465 2838 2983 3773 3404 3471 3290 3208 3717 3363 3200 3074 3444 3525 3278 3136 3517 2664 2719 2150 3079 3196 3346 3184 3375 2989 2577 5760 1908.2000000000 114 5760 61 48 1907.1700000000 1908.8000000000 1.6300000000 385 11149 1.0000000000 1 2 1908.0900000000 103.9170087370 48 100 159.2083333333 False False 308 666 451 109 104 93 126 103 106 82 125 105 137 121 153 154 815 88 130 124 114 97 96 87 103 146 54 119 115 191 108 394 127 119 145 130 109 114 109 113 77 124 104 258 79 76 116 118 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 5761 1916.2200000000 114 5761 42 40 1915.4300000000 1917.0000000000 1.5700000000 387 2723 0.2093023255 9 86 1916.2800000000 2056.2704502296 40 100 794.8250000000 False False 3218 6655 1513 130 133 145 781 642 228 354 519 68 77 2699 122 272 201 74 933 1028 103 740 84 985 119 2246 126 3091 97 118 784 108 599 77 192 68 1894 253 67 250 5762 1929.7500000000 114 5762 54 47 1929.1200000000 1930.5800000000 1.4600000000 391 3216 0.6666666666 1 3 1929.6500000000 108.1710202250 47 100 133.3829787234 False False 95 201 89 96 156 119 119 97 101 194 166 102 157 169 140 149 94 117 116 211 129 144 146 160 140 96 116 126 153 138 116 67 164 104 161 121 137 99 131 141 115 108 202 153 197 98 119 5763 1939.8600000000 114 5763 47 47 1938.8600000000 1940.6000000000 1.7400000000 397 1426 90.0000000000 1 1 1939.8600000000 100.0000000000 47 100 1228.5957446808 False False 1572 1330 888 1179 1074 1500 1731 596 477 1395 1168 1696 982 434 1981 1263 2072 2138 2460 485 2151 710 1249 1533 1814 851 2203 1014 1361 908 1380 340 758 953 1663 956 1705 391 2001 279 1129 1351 1246 1305 813 316 943 5764 1997.4400000000 114 5764 47 47 1996.9700000000 1997.8800000000 0.9100000000 413 469 5.3333333333 1 6 1997.4200000000 220.9291164261 47 100 378.3404255319 False False 709 884 226 284 359 454 454 138 279 553 371 338 234 355 436 855 412 322 119 382 683 349 474 253 408 303 520 347 396 302 395 326 125 295 305 287 304 376 443 148 346 444 689 373 309 214 204 5765 2070.6800000000 114 5765 49 48 2070.4000000000 2071.1500000000 0.7500000000 438 2804 0.8369565217 68 92 2070.8100000000 212.5647126988 48 100 481.1666666666 False False 459 881 483 522 472 404 556 488 387 447 463 452 564 475 381 586 534 539 578 671 340 579 510 562 440 506 554 577 522 374 478 414 329 400 424 484 404 476 379 684 242 486 490 388 478 434 336 464 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 5766 2078.5100000000 114 5766 48 48 2077.8500000000 2079.1000000000 1.2500000000 441 3994 0.8066298342 118 181 2078.5000000000 377.2927582938 48 100 1426.8750000000 False False 752 1731 752 1338 1434 1497 1847 1621 1361 1232 1358 1593 1988 1535 1025 2053 713 1916 1944 2219 1139 1719 1257 1641 1917 1746 1256 2295 1373 1039 1321 742 1089 1278 1610 1692 1528 1468 1047 1904 769 1576 1337 729 1345 1431 855 1478 5767 2090.0200000000 114 5767 48 48 2089.7300000000 2090.2200000000 0.4900000000 445 903 23.0000000000 1 1 2090.0200000000 100.0000000000 48 100 1622.4583333333 False False 1994 3385 2100 1402 1508 1393 1684 1669 931 1528 1756 1589 1693 1530 1478 1880 2317 1560 1911 1085 1459 1853 1413 1718 1719 1770 1453 1838 1419 2132 1352 1923 1371 1241 1549 1562 1510 1486 1615 1772 1255 1691 1652 994 1490 1513 1247 1488 5768 2112.5500000000 114 5768 57 48 2112.0800000000 2113.1300000000 1.0500000000 450 4295 3.0000000000 1 1 2112.5500000000 100.0000000000 48 100 191.0416666666 False False 188 368 145 188 156 140 171 148 118 230 144 133 199 225 247 192 237 270 171 108 205 152 143 255 207 193 185 268 110 256 198 210 215 135 229 153 180 123 232 241 284 188 175 176 118 181 191 189 5769 2118.7800000000 114 5769 10 9 2118.3600000000 2119.2800000000 0.9200000000 452 10281 1.0000000000 1 1 2118.7800000000 100.0000000000 9 100 75.3333333333 False False 105 76 91 62 80 84 58 60 62 5770 2130.2900000000 114 5770 49 48 2129.7100000000 2130.7000000000 0.9900000000 456 6040 1.0000000000 1 1 2130.2900000000 100.0000000000 48 100 190.5833333333 False False 216 186 212 185 188 186 169 207 179 206 217 187 190 173 174 201 245 199 169 220 181 234 177 160 162 211 224 202 204 157 196 191 167 180 181 166 185 233 181 222 127 209 171 184 197 182 183 172 5771 2136.8700000000 114 5771 47 47 2136.2400000000 2137.1500000000 0.9100000000 457 1624 0.9180327868 43 61 2136.8000000000 242.1050737312 47 100 11387.6595744681 False False 12435 7350 11607 12045 11405 12705 11629 11516 11083 11960 11744 11725 11675 11465 11887 10324 11403 11583 10966 10142 11505 11373 13021 11258 11103 11304 11067 11601 12330 10418 12262 12027 10426 11793 12768 12270 12285 11939 11438 10565 7625 11876 11054 10541 12263 11390 11069 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 5772 2199.9300000000 114 5772 55 55 2199.7800000000 2200.1800000000 0.4000000000 475 2785 0.9333333333 25 45 2200.0000000000 623.0622478760 55 100 3528.1636363636 False False 3874 3036 3874 4190 3180 3815 3621 2291 3811 2944 3510 3513 2009 4020 3033 3646 3774 3646 3997 3822 3510 3567 3762 3798 3705 3827 3873 3883 3837 3207 3099 3971 4004 3774 3214 3627 4205 3907 3744 3466 3800 3725 3649 3336 3397 2726 2735 2549 3499 3483 3742 3529 3785 3608 2900 5773 2216.7900000000 114 5773 15 13 2216.0700000000 2217.2400000000 1.1700000000 477 10602 1.0000000000 1 1 2216.7900000000 100.0000000000 13 100 65.8461538461 False False 53 72 56 65 64 72 72 64 67 92 61 56 62 5774 2243.4000000000 114 5774 48 48 2242.6800000000 2244.0200000000 1.3400000000 483 3375 76.0000000000 1 1 2243.4000000000 100.0000000000 48 100 586.8541666666 False False 567 1074 810 499 566 510 564 732 496 679 664 486 543 480 675 780 895 730 762 777 656 894 555 556 394 673 578 548 526 485 508 442 507 625 497 540 432 562 547 680 340 353 457 443 543 561 541 437 5775 2248.2100000000 114 5775 29 29 2247.7700000000 2248.5000000000 0.7300000000 485 7732 1.0000000000 1 1 2248.2100000000 100.0000000000 29 100 97.2758620689 False False 79 60 88 64 90 69 88 68 161 68 63 139 76 75 87 65 78 145 146 69 112 154 80 62 209 121 64 158 83 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 5776 2278.2100000000 114 5776 49 49 2277.4900000000 2278.6800000000 1.1900000000 492 1494 0.8173913043 59 115 2278.2100000000 970.5154166253 49 100 5686.9387755102 False False 4873 5768 5486 5929 6125 5311 6467 5924 5429 5688 6568 6335 6246 5516 5272 6189 6712 6787 6420 6656 5076 6936 6318 6934 5371 6246 6600 6808 5844 4339 6130 4608 4895 5997 5914 6114 5960 5887 4861 6599 3561 74 5322 6341 3952 5881 5926 4808 5657 5777 2283.7600000000 114 5777 48 48 2283.0400000000 2284.6600000000 1.6200000000 493 2497 2.0000000000 1 1 2283.7600000000 100.0000000000 48 100 201.9166666666 False False 157 346 215 207 238 198 257 222 171 210 287 199 229 170 181 268 207 278 247 320 155 241 201 286 158 265 168 201 192 137 218 182 152 127 165 239 233 94 145 239 112 228 106 163 218 221 114 125 5778 2293.7200000000 114 5778 44 30 2293.0400000000 2294.7800000000 1.7400000000 499 3886 1.0000000000 1 2 2293.6600000000 121.9698641709 30 100 78.2333333333 False False 60 126 57 110 73 63 87 84 75 76 91 72 76 106 89 76 85 77 85 75 75 67 54 78 70 92 63 63 74 68 5779 2300.8300000000 114 5779 53 35 2299.8200000000 2301.8800000000 2.0600000000 500 13229 1.0000000000 1 1 2300.8300000000 100.0000000000 35 100 81.3142857142 False False 63 85 86 92 97 114 51 78 72 103 90 80 67 82 79 72 58 92 62 82 58 72 89 103 55 91 78 127 105 77 60 58 99 72 97 5780 2326.5400000000 114 5780 30 25 2325.7500000000 2327.1900000000 1.4400000000 505 14 1.1000000000 5 10 2326.5400000000 150.6960483713 25 100 156.4000000000 False False 139 92 53 135 300 210 116 80 378 202 171 255 71 72 91 73 258 160 126 76 323 84 116 80 249 5781 2351.3700000000 114 5781 50 48 2350.6700000000 2351.8800000000 1.2100000000 514 11213 1.0000000000 1 1 2351.3700000000 100.0000000000 48 100 363.9375000000 False False 480 911 574 364 381 315 362 356 167 294 401 376 329 306 302 353 666 332 485 221 225 418 305 434 373 390 328 430 340 453 333 556 255 326 347 298 314 338 375 385 239 311 370 253 241 329 220 308 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 5782 2616.6300000000 114 5782 47 47 2615.9800000000 2617.0900000000 1.1100000000 569 1103 0.9310344827 70 87 2616.6300000000 449.1240923243 47 100 3330.6808510638 False False 3212 2942 3140 3180 3459 3048 3064 3210 3799 3829 3111 3415 3259 3443 4210 3031 3035 3222 3043 3218 3712 3318 3623 3149 2945 3077 3790 3333 3736 2980 3639 3213 4283 3687 2827 3154 2922 3151 3716 3004 2956 3296 3238 3398 3660 3870 2995 5783 2620.2400000000 114 5783 26 26 2619.1700000000 2620.8800000000 1.7100000000 569 1272 2.0000000000 1 1 2620.2400000000 100.0000000000 26 100 1965.9230769230 False False 521 1154 1954 873 2876 2963 692 1865 1992 3585 316 2920 2434 2541 2654 2360 3841 2541 430 709 2810 1430 1324 2277 3070 982 5784 2621.6100000000 114 5784 17 17 2621.3400000000 2622.4700000000 1.1300000000 569 1109 0.4736842105 16 19 2621.6600000000 272.6451995512 17 100 2392.4705882352 False False 2610 2869 2506 2387 323 2714 2559 2639 2519 2868 2138 2292 2551 2804 2251 2617 2025 5785 2657.1900000000 114 5785 31 22 2656.2500000000 2658.3500000000 2.1000000000 580 3407 0.2307692307 10 13 2657.1800000000 111.5451889603 22 100 71.4545454545 False False 67 104 63 72 59 59 60 77 66 61 68 91 86 64 63 78 97 56 69 57 95 60 5786 2720.1400000000 114 5786 47 40 2719.3800000000 2721.2500000000 1.8700000000 598 7492 1.0000000000 1 1 2720.1400000000 100.0000000000 40 100 89.0500000000 False False 86 123 76 95 115 114 68 83 91 118 92 60 102 98 107 87 68 124 95 93 154 79 57 80 95 79 70 85 64 85 90 62 67 90 75 64 111 108 68 84 5787 2731.3500000000 114 5787 15 11 2730.8200000000 2732.1400000000 1.3200000000 600 2466 0.6666666666 1 3 2731.6200000000 104.8838321451 11 100 70.9090909090 False False 72 55 76 78 64 59 72 64 58 64 118 5788 2738.2100000000 114 5788 11 11 2737.6800000000 2738.3900000000 0.7100000000 601 15082 1.0000000000 1 1 2738.2100000000 100.0000000000 11 100 67.8181818181 False False 78 70 66 73 61 55 63 63 72 69 76 5789 2799.9100000000 114 5789 55 55 2799.2900000000 2800.2200000000 0.9300000000 617 4144 20.0000000000 1 1 2799.9100000000 100.0000000000 55 100 1432.0363636363 False False 1738 1203 1652 1518 1289 1636 1382 744 1820 1634 1365 1412 834 1549 1230 1503 1747 1263 1653 1206 1156 1556 1396 1243 1720 1510 1758 1593 1811 1440 1202 1646 1567 1239 1372 1297 1509 1446 1664 1254 1422 1497 1824 1288 1315 1748 1163 845 1344 1342 1177 1602 1655 1567 1216 5790 3200.0000000000 114 5790 58 54 3199.3500000000 3200.7100000000 1.3600000000 712 5157 2.5000000000 2 2 3200.0400000000 100.0000000000 54 100 389.9444444444 False False 449 246 566 437 297 560 267 110 543 594 282 197 143 462 174 419 469 181 554 322 223 556 493 236 668 460 388 467 705 237 461 498 232 287 386 475 457 782 249 352 463 728 334 169 577 185 139 223 224 193 698 496 514 230 5791 3323.4400000000 114 5791 14 12 3322.9200000000 3324.0700000000 1.1500000000 754 2903 0.1025641025 36 39 3323.7000000000 111.4828324285 12 100 74.8333333333 False False 57 58 104 84 59 89 57 58 90 97 64 81 5792 3600.0000000000 114 5792 23 17 3598.9600000000 3601.0400000000 2.0800000000 805 56 1.0000000000 1 1 3600.0000000000 100.0000000000 17 100 77.5294117647 False False 65 97 77 55 69 65 92 63 69 81 56 78 125 90 106 60 70 5793 956.1500000000 115 5793 55 55 955.7000000000 956.7800000000 1.0800000000 1 6783 1.0000000000 1 1 956.1500000000 100.0000000000 55 100 367.0181818181 False False 372 402 401 370 446 340 297 337 417 368 383 350 396 392 402 346 264 399 342 156 265 425 469 376 386 375 480 370 399 543 376 307 494 384 458 422 250 238 408 367 396 433 418 352 338 412 331 402 150 278 283 443 350 351 277 5794 959.7700000000 115 5794 62 53 959.2800000000 960.5100000000 1.2300000000 3 13248 1.0000000000 1 1 959.7700000000 100.0000000000 53 100 198.3962264150 False False 435 765 1688 164 122 95 88 74 134 77 73 152 69 123 91 117 72 146 115 127 1075 125 124 165 149 128 173 157 129 119 127 118 174 323 108 464 108 81 122 125 107 130 108 168 123 118 77 72 383 138 105 78 87 5795 965.8200000000 115 5795 8 8 965.7300000000 966.1700000000 0.4400000000 7 14432 1.0000000000 1 1 965.8200000000 100.0000000000 8 100 68.7500000000 False False 85 62 65 85 52 73 65 63 5796 969.5800000000 115 5796 54 54 969.2800000000 970.8300000000 1.5500000000 8 7285 1.0000000000 3 8 969.6200000000 284.6397514974 54 100 1305.9629629629 False False 1677 1307 811 1581 1486 1067 687 1091 1647 1942 1354 1227 1287 1346 1623 651 1379 1921 642 1319 1524 1652 1477 994 1518 1629 1456 1591 1244 784 1526 1646 1428 1262 1154 960 870 1434 1418 1629 1599 1502 1386 1521 1331 970 1062 427 606 1278 1705 1460 1629 805 5797 978.0700000000 115 5797 57 47 977.5500000000 979.4400000000 1.8900000000 9 12399 1.0000000000 1 1 978.0700000000 100.0000000000 47 100 101.0638297872 False False 93 99 76 112 72 82 57 121 129 90 124 107 75 113 76 145 91 129 81 113 86 137 69 113 109 103 108 95 115 128 142 98 69 119 87 100 114 113 85 115 97 104 84 76 85 80 134 5798 982.6000000000 115 5798 15 11 981.9400000000 983.1400000000 1.2000000000 9 8369 1.0000000000 1 1 982.6000000000 100.0000000000 11 100 68.0909090909 False False 60 66 65 83 80 58 68 64 56 86 63 5799 988.5000000000 115 5799 56 55 988.1600000000 989.4900000000 1.3300000000 11 5115 1.0000000000 7 10 988.4700000000 174.6157191822 55 100 456.7272727272 False False 551 684 271 777 381 378 304 228 463 408 341 566 297 513 617 606 410 502 466 218 800 627 437 446 336 687 776 750 379 276 288 608 645 622 397 404 614 326 381 433 561 520 374 392 567 315 340 199 231 228 683 410 493 433 161 5800 995.7200000000 115 5800 56 55 995.4900000000 996.9000000000 1.4100000000 16 4920 0.8000000000 3 5 995.7300000000 138.7352175627 55 100 379.4545454545 False False 470 367 301 458 385 366 235 310 486 414 345 351 329 468 350 459 236 330 417 155 369 473 446 353 433 443 479 424 468 288 287 460 477 346 433 435 374 288 421 374 465 489 466 404 385 392 375 271 165 188 343 482 440 442 260 5801 999.8300000000 115 5801 23 19 999.4200000000 1000.1700000000 0.7500000000 17 7449 1.0000000000 1 1 999.8300000000 100.0000000000 19 100 74.0526315789 False False 54 55 102 72 105 107 86 61 64 81 68 59 72 74 70 75 66 80 56 5802 1006.1800000000 115 5802 60 46 1005.6100000000 1006.9900000000 1.3800000000 20 13881 1.0000000000 1 1 1006.1800000000 100.0000000000 46 100 115.6086956521 False False 99 98 207 80 112 245 147 95 72 140 153 145 130 93 119 71 97 144 102 61 76 119 69 86 108 104 162 114 83 107 190 141 195 90 67 102 185 98 94 94 131 123 83 103 71 113 5803 1014.5900000000 115 5803 57 55 1014.1500000000 1015.0900000000 0.9400000000 24 15137 1.0000000000 1 1 1014.5900000000 100.0000000000 55 100 493.5818181818 False False 447 434 356 598 548 406 369 533 498 534 547 675 582 328 681 493 443 609 618 319 622 478 428 498 364 627 497 527 409 517 457 519 406 633 492 413 538 567 490 609 452 496 458 667 557 354 510 354 344 396 463 467 431 585 504 5804 1019.2200000000 115 5804 52 51 1018.1600000000 1020.5700000000 2.4100000000 24 6497 1.5000000000 1 2 1019.1200000000 550.4224505229 51 100 1370.6862745098 False False 1495 1342 1513 1246 1358 862 1445 1596 1240 1499 1170 1711 1405 1507 459 1489 1469 957 1665 1590 1609 718 1723 1686 1387 1566 1696 1218 1107 1606 1648 1240 1443 1477 1421 522 1525 1418 1563 1620 1664 1534 1306 1136 1338 796 882 1643 1792 1520 1083 5805 1030.4600000000 115 5805 54 54 1030.1300000000 1031.1700000000 1.0400000000 29 1782 0.8636363636 14 22 1030.4300000000 198.9946728022 54 100 528.2962962962 False False 602 645 240 844 541 243 367 794 329 239 446 667 721 658 844 814 461 570 335 1095 403 373 512 186 871 793 921 225 591 413 810 554 708 454 315 686 300 206 566 488 492 212 516 672 185 760 712 495 335 824 210 447 311 527 5806 1033.7400000000 115 5806 10 10 1033.2900000000 1034.0800000000 0.7900000000 30 9075 1.0000000000 1 1 1033.7400000000 100.0000000000 10 100 71.9000000000 False False 58 91 89 61 101 56 75 57 61 70 5807 1036.6100000000 115 5807 11 8 1036.0700000000 1037.2800000000 1.2100000000 31 1492 1.0000000000 1 1 1036.6100000000 100.0000000000 8 100 82.8750000000 False False 104 52 120 64 99 95 55 74 5808 1040.6300000000 115 5808 46 41 1039.9700000000 1041.8000000000 1.8300000000 32 6818 1.0000000000 1 1 1040.6300000000 100.0000000000 41 100 307.8292682926 False False 335 482 250 105 185 114 215 329 253 256 169 341 734 187 457 289 388 362 589 353 170 340 698 290 245 191 482 410 400 493 319 161 222 236 145 72 131 331 386 303 203 5809 1044.7600000000 115 5809 21 16 1044.1100000000 1045.3800000000 1.2700000000 33 13383 1.0000000000 1 1 1044.7600000000 100.0000000000 16 100 80.6875000000 False False 93 64 61 73 121 69 51 114 118 91 102 58 76 83 60 57 5810 1064.6300000000 115 5810 43 31 1063.5100000000 1065.7800000000 2.2700000000 40 9443 0.3333333333 3 6 1064.2600000000 116.1386580829 31 100 84.8709677419 False False 69 72 99 72 81 133 63 78 58 97 122 92 96 96 109 61 83 72 73 96 74 86 61 81 67 115 108 69 102 61 85 5811 1084.7600000000 115 5811 52 52 1084.2300000000 1086.0800000000 1.8500000000 48 3147 4.0000000000 2 2 1084.7900000000 100.0000000000 52 100 850.6346153846 False False 882 522 1752 623 612 1547 1151 507 753 575 1045 506 498 1492 973 1535 552 420 1052 1210 899 534 664 932 629 649 693 664 560 1098 643 646 644 687 1445 1618 1698 626 581 654 691 668 479 604 1492 702 1016 742 700 788 484 1096 5812 1088.3600000000 115 5812 50 49 1087.4900000000 1089.5400000000 2.0500000000 48 12548 1.0000000000 1 1 1088.3600000000 100.0000000000 49 100 359.5714285714 False False 333 467 486 73 568 551 659 135 407 486 149 195 94 475 715 117 152 433 540 489 195 524 521 323 493 370 211 560 550 469 464 104 117 472 405 521 551 460 524 383 136 150 57 84 61 395 246 662 87 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 5813 1104.2400000000 115 5813 52 50 1103.8000000000 1104.7800000000 0.9800000000 56 4478 0.9375000000 14 16 1104.2400000000 1349.2794337956 50 100 462.4200000000 False False 168 131 314 199 201 194 157 1863 305 958 766 253 1683 2243 141 167 182 86 1471 182 144 221 866 174 302 201 185 142 109 349 238 122 318 191 793 200 109 178 184 726 193 1054 588 1669 136 87 869 108 763 238 5814 1118.3700000000 115 5814 7 7 1118.0100000000 1118.6500000000 0.6400000000 63 9787 1.0000000000 1 2 1118.3200000000 100.0000000000 7 100 188.8571428571 False False 57 485 95 88 374 125 98 0f3d1985-dba7-4525-92f5-cef822a2a08f NA114002 (classified unknown) A114002 101 True False False 1 5815 1131.3200000000 115 5815 53 53 1130.3000000000 1132.1200000000 1.8200000000 70 1857 0.6785714285 17 28 1131.1400000000 7916.1684112626 53 100 2580.3396226415 False False 370 95 4642 706 973 6308 3240 2711 309 2479 13288 2328 2019 4135 2089 3068 6558 1516 1025 5620 1268 462 588 1163 161 1716 877 657 6811 1000 178 1438 1635 4441 6994 941 2987 932 387 1141 1210 1503 340 5160 2811 3324 4517 7447 1034 2013 1909 740 5494 5816 1145.9300000000 115 5816 49 48 1145.6100000000 1146.9000000000 1.2900000000 72 7565 1.0000000000 1 1 1145.9300000000 100.0000000000 48 100 195.5625000000 False False 139 243 208 204 186 200 188 187 94 263 215 197 193 207 190 179 160 209 235 197 240 236 244 166 239 217 227 179 205 167 202 172 205 181 219 173 158 196 228 239 180 146 201 138 204 192 159 180 5817 1162.2900000000 115 5817 52 46 1161.8400000000 1163.1200000000 1.2800000000 78 13973 1.0000000000 2 2 1162.3200000000 100.0000000000 46 100 94.9782608695 False False 93 77 111 77 121 74 89 81 181 82 60 121 73 53 105 171 64 97 63 85 64 66 124 75 81 62 95 103 97 123 71 67 107 85 102 56 78 195 83 94 149 130 78 67 133 106 5818 1169.1000000000 115 5818 56 45 1168.3000000000 1169.9900000000 1.6900000000 80 4547 2.0000000000 1 1 1169.1000000000 100.0000000000 45 100 121.1333333333 False False 99 102 101 147 80 80 67 106 172 100 101 122 162 243 134 107 99 57 148 185 101 144 127 64 79 175 148 79 199 184 178 120 84 109 78 167 88 136 95 78 74 100 144 196 92 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline 9605bd7c-d569-4828-ad7f-6ed100146953 Proline (1TMS) A117006 101 C8H17NO2Si True False False 1 5819 1178.5900000000 115 5819 40 40 1178.1000000000 1179.3900000000 1.2900000000 86 3774 0.8275862068 22 29 1178.6000000000 151.6024598385 40 100 1075.4250000000 False False 1733 1067 898 929 367 704 1534 266 920 496 529 333 1274 2324 2538 1704 3042 2261 305 1306 998 1481 326 2093 346 1141 641 1354 245 523 1432 590 1706 1577 476 516 1581 754 291 416 5820 1189.6400000000 115 5820 10 8 1189.0200000000 1190.0500000000 1.0300000000 89 7893 1.0000000000 1 1 1189.6400000000 100.0000000000 8 100 76.2500000000 False False 89 89 68 68 86 66 81 63 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 5821 1196.7700000000 115 5821 41 41 1196.2600000000 1197.4600000000 1.2000000000 91 3758 0.6923076923 10 26 1196.7900000000 918.0446238778 41 100 2371.0487804878 False False 1183 930 2164 954 863 2626 4943 629 1255 1163 3676 10828 1293 1423 837 1287 4407 1011 2847 996 1008 1263 3497 1430 2376 1224 4493 7368 2613 897 2154 937 5098 923 2636 593 860 1883 3491 5589 1565 5822 1200.0000000000 115 5822 16 11 1199.5400000000 1200.6500000000 1.1100000000 93 3563 1.0000000000 1 1 1200.0000000000 100.0000000000 11 100 70.8181818181 False False 71 55 66 78 80 74 67 85 71 65 67 5823 1204.9000000000 115 5823 34 33 1204.5200000000 1205.7700000000 1.2500000000 95 6201 1.0000000000 1 1 1204.9000000000 100.0000000000 33 100 98.8484848484 False False 104 107 106 74 123 95 107 88 137 137 117 79 68 185 135 122 65 80 69 101 88 120 124 72 66 74 51 81 53 82 115 87 150 5824 1222.2300000000 115 5824 13 9 1221.5600000000 1223.1500000000 1.5900000000 103 13330 1.0000000000 1 1 1222.2300000000 100.0000000000 9 100 85.6666666666 False False 103 72 112 113 54 102 61 63 91 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 5825 1236.1100000000 115 5825 55 55 1235.6700000000 1236.9200000000 1.2500000000 108 1612 1.0000000000 17 26 1236.1000000000 664.0710706663 55 100 3422.3636363636 False False 4000 3356 3294 3764 3201 3466 3040 2776 3534 3803 3131 3257 2423 3663 3024 3835 3515 3360 4519 2758 3319 3475 3799 3132 3861 3806 3856 3891 4057 3097 2491 3980 4000 3408 3112 3888 3705 3411 3641 3034 3572 3710 3823 3153 3128 3710 2897 2814 2842 2854 3496 3621 3823 3455 2650 5826 1241.3900000000 115 5826 27 19 1241.1000000000 1242.1500000000 1.0500000000 110 3526 0.4000000000 2 5 1241.3500000000 155.6188680834 19 100 106.8421052631 False False 161 165 124 67 75 63 231 144 63 56 52 59 67 79 110 148 60 133 173 5827 1248.7600000000 115 5827 43 38 1248.1600000000 1249.5500000000 1.3900000000 113 12123 1.0000000000 1 1 1248.7600000000 100.0000000000 38 100 114.7368421052 False False 168 135 85 109 95 125 133 96 112 153 94 108 64 59 125 81 199 91 94 126 132 160 75 113 118 71 134 95 128 132 128 130 159 151 84 82 84 132 5828 1253.0900000000 115 5828 49 49 1252.3900000000 1254.0200000000 1.6300000000 114 4352 0.9122807017 27 57 1253.0500000000 1451.3126726880 49 100 3471.4489795918 False False 3193 6267 2059 4823 3512 3167 3158 5185 2459 1416 4199 4220 2957 3135 2316 3620 66 3954 5426 4085 5068 1670 5254 3318 4042 4656 4128 3826 5827 3501 2247 4372 2947 1073 4478 3537 5040 3948 4218 1403 5252 1152 2629 2640 2374 4374 3767 1807 2336 5829 1259.4900000000 115 5829 55 55 1259.1200000000 1259.8300000000 0.7100000000 118 9361 1.0000000000 1 1 1259.4900000000 100.0000000000 55 100 3310.7454545454 False False 3215 3651 3556 3169 3306 2871 3137 3804 3333 3721 3483 3643 3524 2821 3563 3175 2937 3377 3526 2852 3706 3259 3012 3259 4352 3472 3043 3149 3310 3504 3162 2927 3357 3807 3387 2377 3824 2884 2763 3406 3316 3348 3418 3450 3612 3059 3309 3468 3174 3196 3332 3138 2928 3271 3448 5830 1262.5400000000 115 5830 45 45 1262.2500000000 1263.0700000000 0.8200000000 118 4854 1.0000000000 1 1 1262.5400000000 100.0000000000 45 100 1345.8888888888 False False 80 293 145 2604 625 398 337 273 559 4070 278 479 597 2020 6837 1249 375 475 3834 436 1217 186 514 349 2107 333 1771 1887 2422 4488 2396 292 1183 367 4238 493 114 1768 596 460 219 430 925 5569 277 5831 1273.1700000000 115 5831 56 55 1272.8200000000 1273.9800000000 1.1600000000 121 5365 0.6363636363 11 11 1273.2200000000 100.0000000000 55 100 319.0727272727 False False 320 300 344 322 324 358 303 295 371 326 321 300 234 340 192 339 350 300 392 241 217 378 376 320 358 397 359 306 401 323 277 409 401 241 232 372 322 363 378 312 362 309 426 267 284 319 307 269 204 283 184 352 374 301 294 5832 1285.7100000000 115 5832 13 9 1285.3200000000 1286.3100000000 0.9900000000 127 4302 0.3636363636 10 11 1285.9800000000 106.2666891560 9 100 87.5555555555 False False 147 68 56 77 86 78 87 86 103 5833 1289.9200000000 115 5833 50 50 1289.4000000000 1290.2500000000 0.8500000000 128 3946 0.8571428571 13 28 1289.9600000000 500.7705034397 50 100 1126.0600000000 False False 1147 914 1479 1236 1040 977 1253 62 974 996 1161 1596 852 1219 1185 1038 65 1414 1675 1429 1489 1071 1707 1308 1285 1293 1225 1315 1529 1465 856 1201 1005 641 1193 1421 1442 1359 1102 984 1816 83 758 847 849 827 1242 1252 1006 1020 5834 1296.3200000000 115 5834 43 43 1295.5700000000 1297.0200000000 1.4500000000 130 1988 0.1034482758 10 58 1296.3200000000 9579.2611191994 43 100 2577.9767441860 False False 1222 1967 11926 627 660 2527 6633 1375 632 1628 531 13984 271 68 15009 2273 2473 1139 4812 1341 231 1222 694 4737 229 1421 228 1004 2004 4180 340 244 374 1084 473 1889 1020 7424 7537 1349 649 267 1155 5835 1300.0800000000 115 5835 40 35 1299.6600000000 1300.6600000000 1.0000000000 132 12304 1.0000000000 1 1 1300.0800000000 100.0000000000 35 100 329.1714285714 False False 260 169 289 111 155 80 289 777 95 188 158 257 308 741 175 924 146 465 424 146 297 276 792 342 269 151 259 714 172 60 745 125 231 343 588 5836 1301.9000000000 115 5836 34 32 1301.4500000000 1302.5000000000 1.0500000000 132 8788 1.0000000000 1 1 1301.9000000000 100.0000000000 32 100 392.9062500000 False False 223 576 503 155 242 575 276 179 152 638 327 275 455 588 260 350 246 484 299 286 256 247 108 230 111 510 244 368 479 2248 241 442 37e8fffb-70da-4399-b724-476bd8715ef0 Succinic acid Acid (Dicarboxylic) M000074 101 C4H6O4 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) 110-15-6 ChEBI:15741 C00042 succinate 1f4c55c2-6f41-4b79-b994-aacdf9d87c19 Succinic acid (2TMS) A134001 101 C10H22O4Si2 40309-57-7 True False False 1 5837 1309.2000000000 115 5837 48 48 1308.8400000000 1309.7200000000 0.8800000000 136 1808 0.7500000000 13 24 1309.2200000000 259.8442412797 48 100 742.9166666666 False False 619 1053 672 576 594 680 571 587 723 1603 518 666 526 760 1309 495 876 679 506 588 1866 593 953 770 414 476 849 663 634 431 524 403 1309 744 674 479 635 460 1591 570 1105 504 538 643 592 663 1246 730 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 5838 1319.2600000000 115 5838 48 48 1319.0200000000 1319.6200000000 0.6000000000 140 3075 0.9473684210 22 57 1319.2300000000 1380.7294091194 48 100 2634.2916666666 False False 706 1489 756 2913 2013 2274 3465 2337 2439 2716 2484 2579 3407 2138 3180 3355 971 2893 2896 3288 3852 2884 2659 3934 2669 2355 2542 4160 2618 1568 2750 724 3914 1491 3298 3058 3322 2323 3701 2808 2897 3279 2584 1243 2061 3235 3507 2711 5839 1336.9500000000 115 5839 12 8 1336.4800000000 1337.3800000000 0.9000000000 147 7348 1.0000000000 1 1 1336.9500000000 100.0000000000 8 100 65.8750000000 False False 58 73 63 63 71 58 60 81 5840 1340.4800000000 115 5840 20 18 1339.9900000000 1341.0100000000 1.0200000000 149 14282 1.0000000000 1 1 1340.4800000000 100.0000000000 18 100 66.8888888888 False False 70 61 83 62 62 64 59 92 69 64 62 64 69 60 54 73 67 69 5841 1345.1000000000 115 5841 58 55 1344.5400000000 1345.5400000000 1.0000000000 153 3508 0.4000000000 1 10 1345.0800000000 1789.0020039897 55 100 985.5636363636 False False 552 891 418 1217 990 1145 991 96 1036 66 1037 1912 59 951 134 1113 1022 1377 1706 964 103 534 865 923 849 2323 1089 1358 823 1064 914 1349 1113 1145 496 1104 551 1948 1272 1282 1024 1160 765 2116 1085 93 1904 86 672 881 644 948 1224 1723 1099 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 5842 1350.0400000000 115 5842 48 48 1349.6800000000 1350.3600000000 0.6800000000 154 4216 0.8627450980 16 51 1350.0200000000 1209.9692398608 48 100 3050.9583333333 False False 1249 2526 4776 1501 1658 4671 6891 2049 2078 416 5302 2639 13478 1211 499 12917 1544 2247 2674 5587 522 1915 1322 3057 1892 4459 1273 2096 1171 2017 4824 2312 3561 2033 1192 2080 1657 4451 369 1732 545 9204 8718 1783 2178 1819 454 1897 5843 1363.9700000000 115 5843 65 39 1362.8200000000 1365.0900000000 2.2700000000 159 8110 1.0000000000 1 1 1363.9700000000 100.0000000000 39 100 83.0000000000 False False 112 123 84 72 65 59 68 82 105 74 125 132 100 66 67 79 52 79 59 84 65 88 60 81 95 58 111 121 70 72 97 67 61 102 62 99 85 95 61 5844 1368.3700000000 115 5844 50 48 1367.7100000000 1369.0500000000 1.3400000000 161 9575 1.0000000000 1 1 1368.3700000000 100.0000000000 48 100 274.6041666666 False False 262 585 526 221 250 323 370 167 237 88 438 194 608 207 572 66 235 153 314 329 72 144 266 440 265 303 209 151 175 256 330 326 357 168 144 241 189 291 77 199 185 602 540 429 192 231 53 201 5845 1374.9100000000 115 5845 63 48 1373.3800000000 1375.5700000000 2.1900000000 163 4474 1.0000000000 1 1 1374.9100000000 100.0000000000 48 100 397.6250000000 False False 166 307 810 153 251 544 877 213 186 183 596 421 1521 186 200 1637 200 258 322 620 182 177 216 292 294 527 217 180 177 232 522 329 646 198 199 232 252 438 260 157 210 1253 1137 197 221 192 166 332 f172da52-dc56-437b-a5e1-871d6803822c NA A141006 101 True False False 1 5846 1390.2600000000 115 5846 48 48 1389.9400000000 1390.5000000000 0.5600000000 171 4958 0.9655172413 15 29 1390.2400000000 226.8622645383 48 100 817.5625000000 False False 558 1131 850 620 718 674 600 538 989 1426 617 668 463 1007 1505 728 873 760 575 1371 1421 1285 996 549 680 722 1017 554 813 560 542 486 1012 1016 784 495 781 632 1296 988 884 583 602 575 725 799 1123 652 5847 1395.1100000000 115 5847 9 9 1394.7600000000 1395.3000000000 0.5400000000 174 13647 1.0000000000 1 1 1395.1100000000 100.0000000000 9 100 71.0000000000 False False 54 106 71 92 67 79 56 54 60 5848 1400.7800000000 115 5848 48 42 1400.2200000000 1401.4000000000 1.1800000000 178 14938 1.0000000000 1 1 1400.7800000000 100.0000000000 42 100 104.6666666666 False False 173 312 181 60 77 82 105 61 74 71 104 67 75 128 346 108 102 73 109 94 102 83 70 76 105 65 109 67 181 94 99 62 89 57 78 102 87 89 167 71 80 61 6d51580a-d60a-41ea-97d9-9466692782c4 D140626 A140018 101 True False False 1 5849 1405.8100000000 115 5849 48 48 1405.5500000000 1406.0400000000 0.4900000000 180 4928 0.8928571428 12 28 1405.7800000000 458.2405024536 48 100 962.3958333333 False False 619 1259 770 804 984 897 1257 1293 686 663 1207 1127 1175 689 410 1582 1008 1616 1509 1124 694 1855 790 1071 1015 1173 784 1567 949 1042 729 778 466 549 694 1138 870 1067 576 1491 515 907 1200 474 1002 732 465 923 011c13a9-2e87-47ba-8bfc-b4b403574ae9 D141181 A141013 101 True False False 1 5850 1411.1200000000 115 5850 48 48 1410.8400000000 1411.3800000000 0.5400000000 182 2886 0.9259259259 13 27 1411.1000000000 438.6672291245 48 100 1203.9791666666 False False 619 1190 1544 859 910 1193 1158 894 1391 1550 1246 1305 1028 1349 1541 1379 1078 1241 854 2342 1709 2016 1596 911 779 1340 1687 966 1062 813 1153 952 1400 1380 981 870 1196 1041 1263 1307 1123 959 1101 549 1234 1475 1076 1181 5851 1418.4300000000 115 5851 53 49 1417.9300000000 1418.8500000000 0.9200000000 187 8859 1.0000000000 1 1 1418.4300000000 100.0000000000 49 100 176.5306122448 False False 194 220 206 109 169 171 275 258 140 137 121 210 181 260 146 229 90 235 271 208 201 206 201 110 62 186 152 205 68 204 96 222 113 238 156 94 65 158 101 176 150 232 305 229 248 265 129 95 153 5852 1421.1900000000 115 5852 23 22 1420.9600000000 1421.3900000000 0.4300000000 188 3453 1.0000000000 1 2 1421.2100000000 100.0000000000 22 100 359.7727272727 False False 287 129 170 230 611 305 718 895 424 317 266 252 227 351 104 196 686 469 124 297 724 133 5853 1428.4500000000 115 5853 65 55 1427.8800000000 1428.8800000000 1.0000000000 192 5821 1.0000000000 1 1 1428.4500000000 100.0000000000 55 100 134.8363636363 False False 113 85 106 125 137 179 134 140 172 94 149 88 171 171 137 122 179 109 107 139 148 151 117 156 132 151 120 106 147 113 145 129 150 115 139 127 115 182 150 108 152 109 146 170 131 187 117 155 144 119 117 123 151 119 118 5854 1431.4800000000 115 5854 12 10 1431.2500000000 1432.0600000000 0.8100000000 193 7412 0.6666666666 2 3 1431.4100000000 100.0000000000 10 100 98.9000000000 False False 123 237 114 55 90 70 82 51 64 103 5855 1442.2800000000 115 5855 71 48 1441.5700000000 1443.0200000000 1.4500000000 196 14338 1.0000000000 1 1 1442.2800000000 100.0000000000 48 100 77.8541666666 False False 72 71 62 76 66 68 75 70 55 67 80 79 91 86 93 71 53 89 104 89 76 94 73 91 87 95 65 63 70 113 79 95 95 90 71 78 70 85 65 96 75 94 68 73 56 67 76 60 e1c96184-edca-44c4-bb80-68492e5bf368 NA145015 A145015 101 True False False 1 5856 1455.4000000000 115 5856 55 55 1454.8500000000 1455.7000000000 0.8500000000 202 4792 1.0000000000 17 24 1455.4000000000 175.4734782860 55 100 481.1272727272 False False 502 509 1000 474 498 583 553 459 530 326 510 175 439 549 581 489 635 380 97 608 616 543 503 548 602 255 533 442 552 461 551 459 516 359 539 501 621 576 437 339 493 499 541 62 489 455 233 529 597 634 583 490 420 132 455 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 5857 1462.9400000000 115 5857 48 48 1462.7000000000 1463.2900000000 0.5900000000 206 1008 0.8933333333 2 75 1462.9400000000 43600.7319593776 48 100 121570.7291666670 False False 72891 151947 132376 101450 140664 129247 130227 148630 92260 161304 152285 102706 118110 107468 115810 238136 101789 128067 160591 228622 132773 242732 116826 98074 97781 170667 117791 89491 96615 85714 97314 54518 100842 88590 90556 117474 100585 108295 111030 178458 81629 114708 136680 65746 151704 94191 86290 93741 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 5858 1475.7400000000 115 5858 51 49 1475.4500000000 1476.4800000000 1.0300000000 211 619 0.8965517241 23 87 1475.7400000000 1364.1717905063 49 100 7011.8163265306 False False 2219 4607 3653 5073 5802 5893 3185 3270 6556 21842 4675 64 3784 4322 8834 24138 5544 2856 4426 2869 4608 24435 4154 10725 6646 3866 3827 8755 3838 5244 1662 5507 1381 20446 8930 6496 3854 5406 2650 20882 4342 13926 4464 5563 2936 4470 7409 18604 4941 5859 1488.7600000000 115 5859 56 48 1488.3600000000 1489.1200000000 0.7600000000 217 4622 3.0000000000 1 1 1488.7600000000 100.0000000000 48 100 164.5000000000 False False 284 547 322 117 121 121 166 128 152 149 128 139 130 127 117 154 444 158 151 139 144 123 142 192 129 120 173 190 151 149 136 237 123 102 130 127 117 97 164 156 99 122 178 270 85 125 129 192 5860 1499.8400000000 115 5860 7 7 1499.5200000000 1500.1200000000 0.6000000000 221 4521 1.0000000000 1 1 1499.8400000000 100.0000000000 7 100 90.1428571428 False False 83 67 95 150 78 59 99 5861 1501.1000000000 115 5861 48 48 1500.7300000000 1501.5800000000 0.8500000000 221 2080 2.0000000000 1 1 1501.1000000000 100.0000000000 48 100 4397.0625000000 False False 1174 2713 18259 2282 2371 5383 8623 1933 2892 340 6870 2007 11919 1353 455 25509 2174 568 2005 3675 899 994 3514 4446 3444 5666 2190 1244 617 1455 5468 2657 9861 1585 898 3915 2347 2503 243 1952 2278 24965 15511 1268 1235 4032 349 3018 5862 1508.0900000000 115 5862 40 37 1507.5500000000 1508.5900000000 1.0400000000 226 3625 7.0000000000 1 2 1508.0900000000 157.3857400652 37 100 454.4054054054 False False 490 421 223 588 641 216 341 472 229 878 228 1160 186 188 167 523 211 318 346 397 87 65 517 2362 349 117 444 449 211 198 503 1188 860 195 678 71 296 5863 1514.8300000000 115 5863 28 22 1513.7000000000 1515.6500000000 1.9500000000 229 14929 1.0000000000 1 1 1514.8300000000 100.0000000000 22 100 91.7727272727 False False 67 68 81 102 97 142 60 164 73 74 71 79 75 130 80 109 59 79 80 80 172 77 5864 1521.8000000000 115 5864 56 45 1521.1200000000 1522.8400000000 1.7200000000 232 10950 1.0000000000 1 1 1521.8000000000 100.0000000000 45 100 252.3333333333 False False 384 179 208 237 86 212 229 320 204 107 136 263 403 634 203 76 65 522 98 396 286 193 250 66 234 338 114 487 362 373 140 305 202 332 203 192 356 80 266 252 117 223 295 495 232 c5c3dc27-c105-4d18-8a52-f51978b32d24 Butyric acid, 4-amino- Acid (Amino) M000114 101 no C4H9NO2 InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) 56-12-2 ChEBI:16865 C00334 GABA 6777816a-975b-4b53-b039-3cb26d469c47 Butanoic acid, 4-amino- (3TMS) A153003 101 C13H33NO2Si3 39508-23-1 True False False 1 5865 1524.1500000000 115 5865 8 8 1523.9400000000 1524.3000000000 0.3600000000 232 7820 1.0000000000 3 3 1523.9400000000 100.0000000000 8 100 466.6250000000 False False 78 363 732 745 526 469 619 201 5866 1527.4600000000 115 5866 50 49 1526.4500000000 1528.2000000000 1.7500000000 234 4176 4.2500000000 2 4 1527.5600000000 400.9468037099 49 100 827.1224489795 False False 432 509 322 1350 1019 773 456 56 834 1140 1648 721 795 173 1493 1854 373 104 255 743 134 1413 994 1309 614 940 490 1201 312 1351 357 958 337 529 1250 1520 753 1220 576 1598 1109 874 405 351 438 829 1048 1846 723 5867 1537.5100000000 115 5867 49 48 1537.0900000000 1537.8200000000 0.7300000000 240 6020 2.0000000000 1 1 1537.5100000000 100.0000000000 48 100 371.9791666666 False False 660 1736 448 315 331 254 342 323 245 313 364 284 281 126 264 422 598 333 305 293 375 253 283 445 283 331 281 348 262 421 234 625 305 265 292 330 266 298 315 391 290 356 440 819 273 310 239 288 eb7383e2-8025-4347-a7fa-758a2bed3e16 Threonic acid Acid (Hydroxy) M000078 101 L- C4H8O5 InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1 7306-96-9 ChEBI:15908 C01620 threonate 37ec4174-f358-4860-9d99-98104be33a70 Threonic acid (4TMS) A156001 101 C16H40O5Si4 38191-88-7 True False False 1 5868 1543.1200000000 115 5868 49 49 1542.6700000000 1543.4200000000 0.7500000000 244 4987 0.9743589743 33 39 1543.1900000000 171.8186168625 49 100 517.7551020408 False False 547 838 575 461 559 541 421 649 59 479 618 464 503 351 527 703 513 757 554 415 496 835 444 494 609 358 423 700 514 415 400 307 374 670 465 420 396 387 425 1187 605 483 426 423 566 508 372 675 459 5869 1549.1300000000 115 5869 7 7 1548.8600000000 1549.6700000000 0.8100000000 246 7293 1.0000000000 1 1 1549.1300000000 100.0000000000 7 100 126.5714285714 False False 288 210 88 93 67 88 52 19b5ec6a-0881-47a0-8f72-d76dd8efd861 D155405 A155014 101 True False False 1 5870 1552.6600000000 115 5870 54 53 1551.8900000000 1553.3500000000 1.4600000000 248 3964 0.6363636363 3 22 1552.6700000000 2040.3053040012 53 100 4395.5660377358 False False 5523 10305 6592 4598 5417 4007 5560 141 4847 3262 3904 193 5516 190 4894 4841 3787 2159 5267 181 10034 5046 6262 6132 4108 6131 4212 5508 4291 5671 4187 5854 3991 5636 3993 5624 3538 2586 3659 5082 3864 4376 3384 5682 2350 324 4637 5535 5750 4609 3757 2630 3338 5871 1563.9800000000 115 5871 29 24 1563.3700000000 1564.5800000000 1.2100000000 253 10556 1.0000000000 1 1 1563.9800000000 100.0000000000 24 100 79.8333333333 False False 96 133 112 69 83 85 78 96 125 75 57 78 93 69 65 91 62 61 64 51 62 76 67 68 5872 1570.4300000000 115 5872 48 48 1570.2400000000 1570.7700000000 0.5300000000 256 87 5.0000000000 1 1 1570.4300000000 100.0000000000 48 100 5359.4791666666 False False 2368 6378 4173 3108 2668 4059 5007 7741 2791 3653 4197 4616 7950 4328 4092 11275 3979 13471 9733 6750 4589 9508 4663 4113 5946 6476 3903 13189 5443 4851 4992 4134 4690 4427 4297 6770 4572 5620 4068 7713 3087 4924 4839 2716 3594 5355 3333 3106 5873 1583.5100000000 115 5873 36 33 1582.7600000000 1583.9400000000 1.1800000000 262 2556 0.6764705882 19 34 1583.4800000000 513.2106405992 33 100 976.9393939393 False False 983 2238 104 948 1527 1432 367 231 515 1247 1868 2587 1640 1244 179 1509 1904 155 207 1245 380 1640 150 362 458 884 522 1957 996 53 1756 756 195 a90fc159-16ed-49ca-9a7f-d90b0a5b3ebc Glutaric acid, 3-hydroxy-3-methyl- M000961 101 C6H10O5 InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10) 503-49-1 ChEBI:16831 C03761 3532636a-b671-4d38-bba5-21b1313d30dc Glutaric acid, 3-hydroxy-3-methyl- (3TMS) A161003 101 C15H34O5Si3 True False False 1 5874 1594.2800000000 115 5874 48 48 1593.9500000000 1594.5200000000 0.5700000000 269 5978 1.0000000000 1 4 1594.3100000000 151.9207721175 48 100 510.0208333333 False False 197 514 201 593 564 471 453 398 575 1009 423 392 359 734 931 532 329 404 430 319 917 476 699 468 382 398 648 388 547 291 424 147 755 663 663 376 564 355 864 545 667 419 438 288 408 636 716 511 5875 1599.4300000000 115 5875 49 48 1599.2100000000 1599.7600000000 0.5500000000 272 3903 0.8750000000 14 16 1599.4100000000 159.5608245270 48 100 493.6250000000 False False 371 514 669 524 494 510 306 398 603 514 515 382 305 519 678 385 416 424 367 446 572 482 574 592 436 423 488 392 765 369 496 366 369 535 781 562 631 351 821 504 400 641 365 360 404 489 778 408 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 5876 1612.2700000000 115 5876 48 48 1611.9200000000 1612.5700000000 0.6500000000 276 342 0.8461538461 20 52 1612.2600000000 667.7941508510 48 100 1766.3541666666 False False 387 1027 2056 1569 821 2310 2546 1681 1306 1357 2196 1713 3802 1300 1277 4087 1221 913 802 2297 2734 1076 2124 2018 1140 1739 2215 1096 835 508 2345 671 5495 2154 963 1723 1575 1639 941 1025 2125 3539 3123 397 1505 2748 1206 1458 5877 1616.6500000000 115 5877 49 49 1616.4200000000 1616.9800000000 0.5600000000 277 4094 6.0000000000 1 1 1616.6500000000 100.0000000000 49 100 450.1020408163 False False 747 857 500 402 468 445 545 513 306 270 631 100 559 560 296 103 597 743 636 561 550 267 672 378 435 361 538 381 692 322 508 465 856 187 171 311 591 355 454 198 625 118 523 468 530 446 345 152 317 5878 1620.4600000000 115 5878 9 8 1620.2300000000 1620.6800000000 0.4500000000 278 14911 1.0000000000 1 1 1620.4600000000 100.0000000000 8 100 85.0000000000 False False 64 92 84 72 86 106 105 71 5879 1632.0600000000 115 5879 67 44 1630.9100000000 1633.6200000000 2.7100000000 284 11258 1.0000000000 1 1 1632.0600000000 100.0000000000 44 100 119.1363636363 False False 75 173 86 81 105 63 128 222 65 103 98 180 73 118 132 69 144 60 78 111 105 149 124 88 163 133 78 66 172 111 127 73 126 90 92 148 175 287 163 158 134 64 62 190 5880 1639.5200000000 115 5880 23 21 1639.0700000000 1640.2300000000 1.1600000000 287 12275 1.0000000000 1 1 1639.5200000000 100.0000000000 21 100 73.2857142857 False False 73 73 92 72 78 59 74 86 56 84 56 79 65 61 104 52 75 89 66 75 70 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 5881 1644.9000000000 115 5881 50 50 1644.7000000000 1645.0700000000 0.3700000000 289 827 0.7111111111 3 45 1644.8600000000 1189.4403346681 50 100 3820.5000000000 False False 5361 6500 4246 2872 4703 4278 6050 3540 2367 1702 4424 228 4094 4774 2170 1020 5473 83 6244 6422 5817 7813 1911 4173 2337 4333 3370 6270 2359 4171 2379 5891 5049 4248 1652 1401 2596 5152 2679 5683 1405 5495 747 4894 4819 4686 6720 2845 1221 2358 db2fe4cb-526c-491f-ba3a-67fb35d7b1ed D165453 A165011 101 True False False 1 5882 1653.0500000000 115 5882 48 48 1652.8300000000 1653.2600000000 0.4300000000 292 3252 1.0000000000 3 7 1653.0100000000 213.2474625540 48 100 702.0625000000 False False 508 1217 731 660 788 728 709 760 446 593 846 713 831 678 596 980 741 1050 714 444 567 997 707 875 697 706 781 966 678 567 685 500 552 636 626 770 572 666 538 857 412 814 868 496 707 677 488 561 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 5883 1665.0100000000 115 5883 48 48 1664.5300000000 1665.4700000000 0.9400000000 296 2415 0.8000000000 13 60 1665.0100000000 1346.7127814303 48 100 3512.1041666666 False False 874 1784 7158 3831 2687 4833 2977 2894 2873 3362 4063 3205 5434 3461 4087 5130 1920 2178 1885 3437 5177 2312 6179 6159 2811 2470 4975 1436 1897 1066 6164 816 7359 5017 3265 3629 4139 2796 3001 2571 3430 5302 4080 432 3064 5273 3824 1864 5884 1671.0400000000 115 5884 17 15 1670.7000000000 1671.5500000000 0.8500000000 298 7271 1.0000000000 1 1 1671.0400000000 100.0000000000 15 100 72.3333333333 False False 75 60 58 69 93 78 77 63 84 56 57 80 67 102 66 5885 1681.3000000000 115 5885 58 48 1680.7600000000 1681.9500000000 1.1900000000 304 1758 5.0000000000 1 1 1681.3000000000 100.0000000000 48 100 144.6250000000 False False 128 340 156 155 118 99 134 135 73 183 100 141 124 156 214 189 133 155 139 81 194 160 117 162 166 144 125 128 155 144 143 128 182 93 165 126 110 120 194 136 164 155 117 111 118 134 159 139 5886 1689.9400000000 115 5886 56 46 1689.4500000000 1690.6700000000 1.2200000000 309 10421 1.0000000000 1 1 1689.9400000000 100.0000000000 46 100 160.7391304347 False False 131 141 188 208 136 156 174 167 180 82 155 186 207 128 216 128 165 195 169 203 155 157 112 170 152 149 193 188 101 161 175 166 185 112 180 150 194 212 73 238 186 64 143 164 156 143 5887 1698.9400000000 115 5887 58 54 1698.1300000000 1699.6300000000 1.5000000000 315 3209 2.0000000000 1 1 1698.9400000000 100.0000000000 54 100 239.5925925925 False False 358 505 390 185 230 300 196 98 241 130 221 164 292 90 222 240 185 292 183 76 510 222 139 266 313 194 234 257 246 222 307 207 180 206 323 370 290 286 231 238 302 285 223 152 156 201 156 201 148 206 281 284 329 175 5888 1702.3600000000 115 5888 16 15 1702.2500000000 1702.7600000000 0.5100000000 316 7882 1.0000000000 2 2 1702.2900000000 100.0000000000 15 100 160.0000000000 False False 200 180 125 83 105 151 183 209 128 174 209 168 148 104 233 5889 1707.7800000000 115 5889 53 53 1707.5700000000 1708.0600000000 0.4900000000 319 3474 23.0000000000 1 1 1707.7800000000 100.0000000000 53 100 1640.8301886792 False False 1874 2049 1813 1824 1681 1486 1683 1026 1850 1188 1296 1833 842 1997 1996 1697 1492 1734 1863 1235 1829 1755 1513 937 2019 1752 2022 1693 1521 1435 1609 1645 1514 1745 1413 1920 1754 1377 1894 1798 1632 1401 1830 1819 1134 1493 1961 1833 1580 1431 1892 1768 1586 5890 1715.9800000000 115 5890 14 10 1715.3900000000 1716.5700000000 1.1800000000 322 9762 1.0000000000 1 1 1715.9800000000 100.0000000000 10 100 68.3000000000 False False 58 72 68 72 67 65 68 68 83 62 5891 1720.4600000000 115 5891 50 48 1719.9100000000 1721.0200000000 1.1100000000 324 3116 7.0000000000 1 1 1720.4600000000 100.0000000000 48 100 276.2291666666 False False 349 240 350 224 319 309 320 417 244 63 409 347 258 212 138 166 337 317 319 693 130 208 179 553 367 280 266 488 182 364 355 277 82 283 165 283 247 381 139 296 114 196 245 128 377 283 136 224 5892 1725.3300000000 115 5892 53 46 1725.0200000000 1725.7500000000 0.7300000000 327 1330 4.0000000000 1 1 1725.3300000000 100.0000000000 46 100 188.0652173913 False False 204 500 280 146 129 164 129 197 141 211 155 212 136 134 307 275 336 183 160 365 129 224 190 260 122 269 148 233 136 202 126 97 187 205 159 131 125 230 87 168 169 212 138 123 108 109 5893 1729.6000000000 115 5893 32 28 1728.8500000000 1730.1600000000 1.3100000000 328 13648 1.0000000000 1 1 1729.6000000000 100.0000000000 28 100 73.4285714285 False False 100 73 76 92 68 62 76 82 84 67 52 64 70 60 74 70 78 98 97 56 57 67 65 99 73 66 73 57 5894 1737.0800000000 115 5894 54 48 1736.6800000000 1737.6700000000 0.9900000000 331 2607 5.0000000000 1 1 1737.0800000000 100.0000000000 48 100 198.0625000000 False False 228 485 252 162 185 181 175 221 113 210 190 213 233 168 206 215 277 255 178 90 110 249 215 231 167 193 219 235 135 215 183 228 203 152 171 173 216 160 167 210 173 186 195 217 157 202 148 160 5895 1745.3900000000 115 5895 49 48 1744.7500000000 1745.8300000000 1.0800000000 333 2253 4.0000000000 1 1 1745.3900000000 100.0000000000 48 100 498.1875000000 False False 415 225 420 356 461 453 515 684 579 247 641 648 524 496 347 408 555 524 543 1168 290 401 389 886 651 446 558 883 405 548 727 357 328 738 442 459 436 640 372 414 296 388 512 81 614 534 451 458 5896 1752.8000000000 115 5896 62 53 1752.1500000000 1753.3600000000 1.2100000000 335 4709 2.0000000000 1 1 1752.8000000000 100.0000000000 53 100 153.0943396226 False False 259 501 181 123 119 125 114 100 140 128 183 127 131 120 137 129 119 101 145 236 268 86 128 672 113 121 117 114 110 122 155 132 116 155 126 251 117 139 105 97 102 107 124 163 206 91 144 109 182 99 91 140 94 881c34a3-a245-4cea-91cf-2174e1833943 D176099 A176024 101 True False False 1 5897 1756.6700000000 115 5897 48 48 1756.3000000000 1757.0600000000 0.7600000000 337 4559 0.2307692307 6 13 1756.5400000000 840.9307595234 48 100 432.3333333333 False False 621 756 529 370 462 356 629 558 168 143 614 583 489 251 173 490 957 616 566 267 200 536 263 485 434 587 337 699 310 557 445 724 227 148 324 495 319 476 161 603 129 479 467 455 480 313 155 346 5898 1765.4000000000 115 5898 49 48 1765.0900000000 1765.9400000000 0.8500000000 339 3709 3.0000000000 1 1 1765.4000000000 100.0000000000 48 100 451.7916666666 False False 169 446 278 514 315 558 269 432 474 505 455 398 430 399 947 348 257 531 232 278 806 467 668 616 293 279 727 392 305 122 700 132 923 648 417 416 695 324 670 348 338 437 285 110 350 858 829 296 5899 1774.9100000000 115 5899 35 27 1774.1600000000 1775.6800000000 1.5200000000 340 6236 1.0000000000 1 1 1774.9100000000 100.0000000000 27 100 118.6666666666 False False 143 196 70 151 203 167 80 144 121 73 68 95 102 102 125 168 144 96 134 86 104 154 80 141 86 63 108 15f90638-dcf1-4922-afb2-baf5ea308c8c Cinnamic acid, 4-hydroxy-, cis- Acid (Phenylpropanoic) M000587 101 Z- C9H8O3 InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3- ChEBI:17450 C06738 c4333f3e-2651-480f-a88e-d6987eeb0342 Cinnamic acid, 4-hydroxy-, cis- (2TMS) A180006 101 C15H24O3Si2 True False False 1 5900 1789.5200000000 115 5900 49 49 1789.2800000000 1789.8900000000 0.6100000000 345 2692 0.7142857142 6 14 1789.5900000000 267.9401541133 49 100 1192.7142857142 False False 528 769 392 1290 1024 1568 1298 1186 1128 1534 1239 1486 1409 1341 1483 1341 90 435 1246 1139 964 1917 1253 1549 1044 1316 1124 1446 1273 1494 566 1360 404 1731 1191 1466 1212 1441 1027 1454 1431 1401 1088 1173 455 1214 1713 1454 1356 5901 1800.0700000000 115 5901 7 7 1799.8800000000 1800.3400000000 0.4600000000 347 5034 0.4000000000 4 5 1800.0700000000 221.5222847141 7 100 235.4285714285 False False 179 233 183 238 304 276 235 8f5d336a-442d-434a-9fb0-e400ff74e343 Citric acid Acid (Tricarboxylic) M000069 101 no C6H8O7 InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) 77-92-9 ChEBI:30769 C00158 citrate 5cb91881-3359-4fbb-a8e4-dd2f007f01ba Citric acid (4TMS) A182004 101 C18H40O7Si4 True False False 1 5902 1802.5600000000 115 5902 48 48 1802.0800000000 1803.4200000000 1.3400000000 347 2940 0.8550724637 9 69 1802.5500000000 2830.0694117667 48 100 23521.8541666667 False False 13513 21219 40367 19502 26858 26427 16696 18128 34399 41849 23217 23248 14273 26866 47549 16024 31486 12716 13197 15020 51727 20011 32316 29769 12362 18205 29618 18382 21979 12956 18455 6885 40142 23960 18170 16032 20974 11900 43504 16973 25526 13393 18476 22984 20357 29946 35005 16488 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 5903 1811.6000000000 115 5903 48 48 1811.3300000000 1812.5700000000 1.2400000000 348 162 0.9237288135 40 118 1811.6000000000 1509.4303202598 48 100 11861.5625000000 False False 11695 11831 11981 10706 11542 10486 11292 11760 11601 14590 11614 10653 11508 10594 16809 11793 11911 11521 11749 11927 15485 12032 13037 11707 10820 10990 11666 11630 10002 11485 10528 11631 14714 10542 10566 11545 10594 11780 14999 11698 13217 10789 11599 11655 11618 11375 12768 11320 5904 1815.5200000000 115 5904 43 43 1814.0300000000 1816.8200000000 2.7900000000 348 163 0.8461538461 17 39 1815.5500000000 1189.8766923766 43 100 8810.8139534883 False False 10484 880 11840 10663 9264 8227 10947 11327 66 7014 10446 9165 10921 3563 12025 57 11936 12204 11728 12108 12333 9505 10087 9654 11576 6196 11687 8725 11009 8292 10969 2978 3384 10296 3069 11322 11291 9407 9858 10719 10536 5554 5553 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 5905 1839.8500000000 115 5905 47 47 1839.3300000000 1840.1500000000 0.8200000000 358 1898 0.7540983606 32 61 1839.8300000000 450.7611832626 47 100 1526.1063829787 False False 1282 1568 1138 1818 1811 1572 1494 554 1404 2467 1858 1946 1746 1335 1756 1640 1782 1420 1292 1262 1975 1943 2711 1274 1413 1594 1834 1279 1607 1602 866 1074 1293 1613 1831 1858 1129 782 1745 786 1739 1956 425 1755 2214 988 1296 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 5906 1848.5200000000 115 5906 48 48 1848.2200000000 1848.8600000000 0.6400000000 362 2151 0.8630136986 33 73 1848.4500000000 364.1272859893 48 100 1087.3750000000 False False 1563 3621 1636 591 573 730 430 863 427 1309 592 329 1056 1144 928 943 6829 1435 626 791 1614 766 768 930 683 592 931 1252 269 1536 570 1444 1613 580 723 854 757 559 1490 784 922 959 526 1095 694 930 1092 845 5907 1854.6600000000 115 5907 39 35 1854.0600000000 1855.1000000000 1.0400000000 365 6917 1.0000000000 1 1 1854.6600000000 100.0000000000 35 100 158.7142857142 False False 287 108 153 162 141 198 143 291 224 139 79 182 92 203 270 96 138 168 151 67 117 174 125 182 143 150 183 123 193 209 149 220 82 90 123 5908 1857.4600000000 115 5908 45 44 1857.0800000000 1858.1300000000 1.0500000000 365 13729 1.0000000000 1 1 1857.4600000000 100.0000000000 44 100 639.7727272727 False False 869 1528 732 97 198 141 524 428 1189 131 80 217 886 499 473 4893 890 175 686 1173 196 237 294 188 161 346 868 907 555 1454 120 500 285 236 191 1318 372 928 277 420 412 476 928 672 5909 1866.2600000000 115 5909 65 46 1865.5900000000 1867.3400000000 1.7500000000 370 14857 1.0000000000 1 1 1866.2600000000 100.0000000000 46 100 144.6739130434 False False 85 166 145 75 141 200 143 163 59 134 226 116 169 145 202 103 110 163 142 158 149 211 158 311 90 137 165 158 105 81 139 156 171 93 167 197 130 60 135 72 96 153 254 209 133 80 5910 1874.6700000000 115 5910 48 48 1874.4100000000 1875.1700000000 0.7600000000 372 754 7.6666666666 2 3 1874.6700000000 226.5949115876 48 100 871.6041666666 False False 1394 2863 1327 487 461 552 422 706 239 727 509 389 714 650 706 656 4803 2628 510 439 1063 599 569 1077 415 508 612 2062 351 1209 453 1186 1145 450 517 703 523 510 865 551 598 730 356 1054 549 663 772 565 5911 1895.4000000000 115 5911 20 20 1894.9700000000 1895.9300000000 0.9600000000 380 580 0.4444444444 3 9 1895.4400000000 157.9457301142 20 100 128.0500000000 False False 117 219 116 71 75 59 501 229 80 85 58 220 84 120 115 69 84 58 139 62 5912 1900.3000000000 115 5912 65 55 1899.6000000000 1901.0400000000 1.4400000000 382 8873 1.0000000000 1 1 1900.3000000000 100.0000000000 55 100 267.1272727272 False False 294 327 271 302 228 252 219 174 295 301 256 246 166 307 248 272 268 243 275 254 281 265 251 276 341 285 320 294 235 201 291 329 274 305 235 235 336 284 246 237 274 306 314 239 336 230 204 201 265 267 292 286 321 237 201 5913 1907.9100000000 115 5913 63 48 1907.2400000000 1908.6300000000 1.3900000000 385 3548 1.0000000000 1 1 1907.9100000000 100.0000000000 48 100 203.7708333333 False False 464 1006 612 159 120 120 171 141 108 81 152 154 204 134 101 211 990 131 167 136 116 184 133 147 149 172 77 183 113 288 130 548 136 166 141 149 111 170 104 121 74 145 95 338 74 120 129 106 5914 1913.1600000000 115 5914 25 21 1912.6300000000 1914.1300000000 1.5000000000 386 2275 0.6666666666 1 3 1913.1600000000 111.0072037122 21 100 95.7619047619 False False 85 69 80 75 169 97 85 143 82 80 77 117 178 77 84 99 85 68 77 59 125 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 5915 1916.3800000000 115 5915 28 26 1916.0500000000 1917.5900000000 1.5400000000 387 2723 0.2093023255 8 86 1916.2800000000 1478.4640578538 26 100 825.5769230769 False False 2336 4859 1089 118 635 62 124 359 61 1823 174 104 733 612 592 752 1923 61 2285 609 81 426 70 64 1420 93 5916 1929.7900000000 115 5916 51 48 1929.0500000000 1930.4100000000 1.3600000000 391 3217 3.0000000000 2 4 1929.7800000000 103.0729091156 48 100 398.6041666666 False False 281 628 271 374 467 352 414 251 304 615 372 373 473 503 443 457 318 363 378 542 381 375 536 471 419 384 406 365 456 350 407 205 457 344 521 374 412 272 390 425 396 425 467 97 354 551 340 374 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 5917 1939.9800000000 115 5917 48 48 1939.1700000000 1940.4500000000 1.2800000000 397 1378 0.7956204379 52 137 1939.9200000000 1518.3313006337 48 100 7728.6666666666 False False 9470 13233 8132 6025 7752 7147 10155 11587 3695 2487 8591 7526 10525 5521 2311 13732 7597 13020 12810 14748 2357 13485 4193 8893 9062 12629 4841 12769 5653 8042 5966 8010 2051 5132 6290 9857 5589 10813 1902 11990 1592 7283 8036 7877 8439 4577 1589 5995 5918 1943.9900000000 115 5918 39 38 1943.0000000000 1945.2000000000 2.2000000000 398 12002 1.0000000000 1 2 1943.9400000000 1096.5834267861 38 100 432.6315789473 False False 481 183 195 133 127 165 1166 88 134 436 424 148 635 582 440 1461 72 785 190 573 573 112 388 1395 341 471 69 486 1163 145 635 178 181 150 71 584 865 215 5919 1946.1000000000 115 5919 8 8 1945.8700000000 1946.6100000000 0.7400000000 399 402 3.5000000000 2 2 1946.3300000000 100.0000000000 8 100 774.2500000000 False False 828 2189 505 826 57 185 684 920 5920 1954.5700000000 115 5920 71 54 1952.8600000000 1955.6800000000 2.8200000000 400 4980 2.0000000000 1 1 1954.5700000000 100.0000000000 54 100 151.2962962962 False False 158 151 124 163 141 133 64 206 106 131 125 61 125 75 157 165 155 190 155 91 157 143 127 253 159 163 322 128 136 127 118 102 157 158 195 170 148 126 136 178 199 161 166 196 123 181 92 191 152 138 187 170 157 178 5921 1961.6000000000 115 5921 72 42 1960.0700000000 1962.5000000000 2.4300000000 403 4825 2.0000000000 1 1 1961.6000000000 100.0000000000 42 100 106.1190476190 False False 187 269 237 76 74 88 141 173 78 106 84 102 59 171 123 74 64 96 154 68 113 68 103 178 82 85 114 100 105 70 76 111 84 116 79 72 98 70 70 99 87 53 5922 1969.7200000000 115 5922 49 48 1969.2900000000 1970.0800000000 0.7900000000 405 6444 1.0000000000 1 3 1969.7500000000 142.3548005498 48 100 435.1041666666 False False 191 422 237 469 376 460 424 484 396 558 474 495 506 440 564 546 405 360 461 469 664 565 535 315 385 424 459 332 473 312 490 237 560 412 454 419 474 414 623 478 388 338 340 229 409 517 543 359 5923 1977.2500000000 115 5923 48 48 1976.6600000000 1977.6200000000 0.9600000000 407 129 6.0000000000 5 7 1977.1800000000 132.3051961927 48 100 282.8958333333 False False 196 443 241 265 269 302 283 237 240 334 327 289 329 280 314 386 240 298 229 171 402 348 329 318 268 294 336 294 287 230 242 164 297 277 312 279 279 233 305 308 211 310 296 232 279 332 233 211 5924 1986.7600000000 115 5924 54 41 1986.0100000000 1987.3800000000 1.3700000000 411 690 2.0000000000 1 1 1986.7600000000 100.0000000000 41 100 170.1219512195 False False 192 345 179 125 140 130 135 202 66 55 141 130 196 101 235 196 318 238 356 215 160 169 226 142 257 132 194 128 179 122 105 207 118 158 160 145 149 163 158 107 101 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 5925 1997.3600000000 115 5925 47 47 1996.8000000000 1997.8800000000 1.0800000000 413 453 0.8606557377 39 122 1997.3900000000 689.8907866851 47 100 2960.8936170212 False False 5059 7074 2022 2449 2582 3642 3749 1171 2355 4116 2961 2811 1977 2439 3135 6509 3648 2982 695 2941 5013 2639 3972 2001 2887 2348 4245 2934 3192 2544 3017 2683 1737 2115 2648 2295 2367 2556 3409 1263 2402 3523 4408 2691 2305 1937 1714 5926 2026.7000000000 115 5926 10 9 2026.2700000000 2027.0400000000 0.7700000000 423 12558 1.0000000000 1 1 2026.7000000000 100.0000000000 9 100 75.7777777777 False False 64 58 60 157 77 65 66 62 73 5927 2043.4600000000 115 5927 9 7 2043.0200000000 2043.5400000000 0.5200000000 429 3748 4.0000000000 1 1 2043.4600000000 100.0000000000 7 100 74.5714285714 False False 67 58 109 69 73 76 70 5928 2044.3100000000 115 5928 19 17 2043.8700000000 2045.2000000000 1.3300000000 429 7389 1.0000000000 1 2 2044.0200000000 100.0000000000 17 100 88.7647058823 False False 72 76 78 75 122 78 99 93 156 103 66 74 94 90 79 83 71 5929 2070.8100000000 115 5929 48 48 2070.4600000000 2071.1000000000 0.6400000000 438 2804 0.8369565217 22 92 2070.8100000000 784.8063652082 48 100 1773.5208333333 False False 1486 3123 1820 1758 1832 1626 2010 1862 1458 1577 1957 1638 2050 1798 1306 2492 1883 2028 2031 2444 1322 2139 1947 2260 1615 1894 1896 2125 1775 1228 1775 1523 1150 1584 1711 1916 1751 1722 1293 2234 1028 1733 1841 1531 1704 1483 1273 1497 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 5930 2078.5400000000 115 5930 48 48 2078.0200000000 2078.9100000000 0.8900000000 441 3994 0.8066298342 50 181 2078.5000000000 2038.9261225342 48 100 7656.5833333333 False False 4515 9230 4372 7521 7606 7566 9879 8797 7418 6723 7450 8553 9877 8027 5550 10765 4022 9580 10367 10527 6300 10257 7372 9066 9661 9300 7699 11251 7486 5393 7109 3998 5886 6799 8794 8920 8440 7892 5792 10056 4452 7910 7259 3970 7632 7588 4749 8140 5931 2089.8100000000 115 5931 50 48 2089.4000000000 2090.2700000000 0.8700000000 445 882 18.0000000000 1 1 2089.8100000000 100.0000000000 48 100 421.5416666666 False False 534 1273 470 435 341 413 436 444 237 380 509 378 387 432 360 468 744 440 456 298 392 457 333 474 358 368 419 465 347 503 388 545 343 291 384 411 348 362 333 412 332 398 435 319 353 403 285 341 5932 2096.9100000000 115 5932 62 50 2096.4000000000 2097.9700000000 1.5700000000 446 5386 3.0000000000 1 1 2096.9100000000 100.0000000000 50 100 205.3400000000 False False 279 342 198 229 204 198 220 189 184 227 215 92 212 227 246 157 258 74 218 222 180 167 280 253 262 152 182 236 215 225 228 219 201 232 215 178 254 197 204 102 251 220 92 213 174 225 160 202 167 190 5933 2112.7300000000 115 5933 14 11 2112.2200000000 2113.7800000000 1.5600000000 450 12023 1.0000000000 1 1 2112.7300000000 100.0000000000 11 100 65.5454545454 False False 81 56 65 52 54 62 60 60 76 94 61 5934 2130.2600000000 115 5934 48 48 2129.8600000000 2130.6400000000 0.7800000000 456 2650 0.8958333333 30 48 2130.2300000000 180.9540528545 48 100 494.7500000000 False False 544 489 545 515 460 515 459 554 473 472 522 512 546 501 394 546 572 532 524 610 452 634 515 533 431 493 481 541 558 382 514 512 422 466 412 555 508 497 458 558 319 531 469 409 511 483 392 427 5935 2136.8000000000 115 5935 48 48 2136.2400000000 2137.4000000000 1.1600000000 457 1624 0.9180327868 20 61 2136.8000000000 539.0605628533 48 100 25350.6041666667 False False 25859 16854 27019 27220 25424 26459 25215 26644 25240 27605 26452 27035 26472 26797 26640 21616 25344 24830 24515 22383 27096 25615 27097 24057 25979 24114 25724 25960 26574 24375 26683 27350 24653 26276 26877 27619 26465 25750 25705 22540 17148 26860 23700 24000 27176 25412 25605 24796 5936 2138.2600000000 115 5936 7 7 2138.0300000000 2138.5500000000 0.5200000000 458 4913 1.0000000000 1 4 2138.2700000000 388.6530043080 7 100 19588.2857142857 False False 16308 22598 15653 22435 18843 23728 17553 5937 2150.9600000000 115 5937 60 48 2150.2500000000 2151.7100000000 1.4600000000 462 7027 1.0000000000 1 1 2150.9600000000 100.0000000000 48 100 209.4583333333 False False 213 393 290 206 229 223 196 172 168 150 141 221 242 178 153 256 286 299 209 274 172 266 408 290 190 231 213 259 201 152 164 187 136 180 162 154 185 194 184 265 139 173 215 145 185 174 156 175 5938 2165.6200000000 115 5938 60 39 2164.5300000000 2167.1000000000 2.5700000000 466 5758 1.0000000000 1 2 2165.4700000000 100.0000000000 39 100 99.7179487179 False False 124 119 82 79 66 73 63 75 131 70 174 117 120 61 106 76 73 105 70 80 108 120 128 148 76 89 202 114 101 105 67 111 75 108 74 66 103 169 61 5939 2174.1300000000 115 5939 29 22 2173.1200000000 2174.9400000000 1.8200000000 467 14988 1.0000000000 1 1 2174.1300000000 100.0000000000 22 100 66.9545454545 False False 52 68 69 62 56 70 69 55 67 74 61 71 79 54 76 64 74 71 72 69 75 65 5940 2187.7300000000 115 5940 56 38 2186.4000000000 2189.1200000000 2.7200000000 470 11180 1.0000000000 1 1 2187.7300000000 100.0000000000 38 100 75.1578947368 False False 61 76 55 61 57 63 97 75 80 77 65 98 87 118 61 64 66 80 86 74 99 76 98 58 72 55 56 88 71 67 54 76 90 56 116 74 94 55 5941 2200.0000000000 115 5941 57 54 2199.6300000000 2200.5400000000 0.9100000000 475 12701 1.0000000000 1 1 2200.0000000000 100.0000000000 54 100 280.5925925925 False False 248 250 293 330 275 242 277 181 301 255 293 283 179 351 225 307 212 233 263 263 319 327 288 311 258 334 329 325 233 273 310 333 320 307 303 345 313 306 278 251 338 261 265 232 226 241 234 292 303 341 273 302 290 230 5942 2216.4300000000 115 5942 62 49 2215.5400000000 2217.2300000000 1.6900000000 477 1373 2.0000000000 1 1 2216.4300000000 100.0000000000 49 100 174.3469387755 False False 155 305 124 170 172 178 196 163 180 160 200 206 181 155 116 194 257 208 188 287 125 253 188 237 159 204 150 187 193 136 162 193 164 151 126 174 178 198 128 203 78 55 161 152 148 185 177 116 167 5943 2223.2200000000 115 5943 65 47 2222.5000000000 2224.6400000000 2.1400000000 478 10262 1.0000000000 1 1 2223.2200000000 100.0000000000 47 100 102.3617021276 False False 61 158 75 109 91 121 154 110 61 60 118 92 130 93 98 130 74 124 108 132 107 115 108 74 100 106 104 128 142 76 96 107 104 109 100 86 119 102 130 77 55 91 118 95 89 69 105 4096305e-227b-4c61-950f-5e1837169053 NA A225003 101 True False False 1 5944 2243.3900000000 115 5944 49 49 2242.7900000000 2244.0100000000 1.2200000000 483 3304 0.9158878504 2 107 2243.3900000000 17520.2291247559 49 100 74595.2653061224 False False 68606 142199 89642 67451 71310 70255 77102 101 91555 62286 91127 78330 65142 71121 69199 84136 106721 101701 77000 89667 88731 90964 101168 80362 73662 54691 83175 78343 65253 71639 59033 69255 55318 74347 75302 67387 71576 65448 69286 76918 89099 47871 55801 68739 60338 73121 77909 78034 57747 5945 2256.1600000000 115 5945 32 20 2255.2500000000 2257.2300000000 1.9800000000 488 12990 1.0000000000 1 1 2256.1600000000 100.0000000000 20 100 80.0500000000 False False 93 112 83 78 89 68 76 80 63 69 81 73 98 70 74 102 82 74 81 55 5946 2263.1700000000 115 5946 60 48 2262.3200000000 2263.9400000000 1.6200000000 490 5896 1.0000000000 1 4 2263.0800000000 121.1506894650 48 100 160.0000000000 False False 174 254 160 164 120 160 158 222 144 92 138 150 236 139 127 222 169 235 187 205 95 175 146 237 152 179 154 254 176 144 147 163 100 161 140 160 171 154 102 196 89 159 152 104 131 152 116 115 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 5947 2278.2100000000 115 5947 49 49 2277.5900000000 2278.6600000000 1.0700000000 492 1494 0.8173913043 23 115 2278.2100000000 2770.6679133724 49 100 16515.3877551020 False False 14497 16929 17348 16916 17282 16952 18211 18015 16066 16704 18438 16975 18377 17366 15255 17044 17545 18006 18100 17237 15466 19212 17344 20491 15533 18739 17757 20302 17191 13064 18071 14348 14285 18060 16154 17250 16698 17548 15186 18805 10660 90 16994 18045 12388 17111 18726 14594 15879 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 5948 2283.7600000000 115 5948 48 48 2283.0200000000 2284.5300000000 1.5100000000 493 2494 0.6338028169 37 71 2283.7700000000 421.2709654108 48 100 1276.7083333333 False False 1121 1961 1144 1072 1374 1311 1518 1287 1207 1063 1463 1269 1379 1123 997 1738 1300 1684 1445 1670 1116 1552 1177 1390 1036 1451 1298 1501 1389 745 1380 1013 1077 1163 1156 1396 1390 1022 1013 1775 720 1311 1230 963 1363 1316 1077 1136 5949 2293.5600000000 115 5949 53 47 2292.8200000000 2294.1600000000 1.3400000000 499 3890 11.0000000000 1 1 2293.5600000000 100.0000000000 47 100 261.4893617021 False False 201 432 234 260 176 258 363 184 242 232 289 296 268 272 178 377 208 318 308 397 186 315 286 311 261 355 246 313 244 194 276 213 256 272 281 263 222 195 326 144 155 291 199 265 252 202 274 5950 2301.0800000000 115 5950 8 8 2300.4600000000 2301.4600000000 1.0000000000 500 9557 1.0000000000 1 1 2301.0800000000 100.0000000000 8 100 69.5000000000 False False 65 62 75 54 74 101 57 68 cdf15815-3903-4fe0-9548-093eea1d517f NA A234001 101 True False False 1 5951 2326.6100000000 115 5951 55 50 2325.7800000000 2327.3600000000 1.5800000000 505 0 0.6296296296 23 27 2326.4900000000 564.9126631947 50 100 445.9000000000 False False 763 415 176 208 490 228 130 1549 953 555 378 1538 230 885 122 675 246 248 1256 155 237 291 346 387 286 1245 295 77 631 124 529 340 1380 257 211 67 215 91 244 80 217 186 155 423 625 219 444 1221 177 95 5952 2342.7900000000 115 5952 35 29 2341.9000000000 2343.7100000000 1.8100000000 512 6949 1.0000000000 1 1 2342.7900000000 100.0000000000 29 100 75.8965517241 False False 72 61 85 67 64 90 71 53 63 79 82 74 68 65 109 62 74 109 72 84 83 73 69 77 100 69 88 55 83 bdba1211-1afe-4cf4-8ed6-509bff3a2b57 NA A237001 101 True False False 1 5953 2352.0500000000 115 5953 49 48 2351.3400000000 2352.5600000000 1.2200000000 514 3635 0.7884615384 29 52 2352.0200000000 271.1265010753 48 100 731.0416666666 False False 1186 2549 2153 453 677 506 718 604 599 590 763 506 468 518 316 670 1972 589 694 789 680 896 634 895 438 660 611 832 363 1062 471 1105 606 420 464 501 607 531 649 682 345 738 611 1033 367 681 453 435 416519bb-55ee-4191-9e7b-504a4dcb663f NA A243002 101 True False False 1 5954 2400.9700000000 115 5954 54 48 2400.3600000000 2401.4900000000 1.1300000000 525 3529 0.0909090909 8 33 2400.8900000000 667.3085206548 48 100 355.3750000000 False False 333 658 484 279 348 275 352 355 240 246 405 349 420 305 249 465 437 664 471 454 272 555 276 473 311 386 259 573 337 407 311 311 242 339 293 307 302 381 238 428 169 357 367 267 328 332 224 224 5955 2434.4100000000 115 5955 60 41 2433.2700000000 2435.7200000000 2.4500000000 534 4126 0.4285714285 4 7 2434.3700000000 134.4383249099 41 100 87.9756097560 False False 83 215 84 81 76 82 89 75 66 97 86 84 74 64 84 96 72 98 103 81 94 102 96 78 94 105 90 83 58 59 78 95 86 73 128 76 102 89 80 63 88 5956 2450.6200000000 115 5956 9 7 2450.1000000000 2451.2600000000 1.1600000000 537 12294 1.0000000000 1 1 2450.6200000000 100.0000000000 7 100 79.1428571428 False False 76 75 68 58 81 137 59 5957 2470.3900000000 115 5957 61 39 2469.4200000000 2471.3700000000 1.9500000000 543 8430 1.0000000000 1 1 2470.3900000000 100.0000000000 39 100 94.2564102564 False False 65 163 109 118 101 87 83 78 102 92 87 130 82 89 137 106 75 101 109 81 106 67 156 72 75 76 99 89 92 117 65 81 101 66 91 61 123 78 66 5958 2548.1100000000 115 5958 49 46 2547.6400000000 2548.5200000000 0.8800000000 555 5090 0.4000000000 3 5 2548.1200000000 148.5624917008 46 100 297.7173913043 False False 56 119 117 269 239 392 316 387 217 317 315 323 341 291 379 468 88 527 282 206 411 437 346 257 249 273 362 426 257 136 216 367 333 310 312 312 358 349 362 211 206 281 342 299 390 244 5959 2564.7900000000 115 5959 41 34 2563.8300000000 2565.9100000000 2.0800000000 559 5664 1.0000000000 1 1 2564.7900000000 100.0000000000 34 100 84.1176470588 False False 86 117 71 69 72 69 105 66 72 90 78 114 102 101 85 72 96 55 121 81 91 56 67 63 82 119 61 103 85 87 57 61 132 74 5960 2577.1100000000 115 5960 9 9 2576.5400000000 2577.4300000000 0.8900000000 561 7301 1.0000000000 1 1 2577.1100000000 100.0000000000 9 100 67.5555555555 False False 60 57 87 68 70 70 78 65 53 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 5961 2616.6100000000 115 5961 48 48 2615.9800000000 2617.0900000000 1.1100000000 569 1103 0.9310344827 34 87 2616.6300000000 1514.1795222953 48 100 10976.8333333333 False False 11288 10312 11197 9890 11191 10298 10287 11191 11942 12739 9957 84 11890 10945 10843 14473 10583 10996 10947 10412 10978 12990 10881 11905 10859 9872 10190 11347 11052 12922 10496 10167 11386 13263 11784 9550 10958 10189 10816 12623 10569 10319 11667 11248 11882 10869 14014 10627 5962 2620.2900000000 115 5962 27 26 2619.1700000000 2620.8800000000 1.7100000000 569 1189 1.1666666666 3 6 2619.9600000000 242.8916229402 26 100 7420.1923076923 False False 1416 9128 6407 4462 8929 10316 8815 7773 5568 13144 1111 10838 8449 6604 10102 4293 11497 8311 2540 3869 10181 7944 7137 5227 12963 5901 5963 2621.6600000000 115 5963 18 18 2621.3400000000 2622.7600000000 1.4200000000 569 1110 0.8181818181 8 44 2621.6300000000 1315.2093151099 18 100 10211.0555555556 False False 6050 10915 11225 10773 11215 989 10962 10686 12132 11206 11870 8811 11301 10301 10956 12408 11037 10962 5964 2648.7500000000 115 5964 65 44 2647.6100000000 2649.6900000000 2.0800000000 578 7659 1.0000000000 1 1 2648.7500000000 100.0000000000 44 100 148.6363636363 False False 133 122 129 105 186 145 194 124 183 119 107 209 133 188 207 59 166 123 139 167 211 144 124 111 110 176 181 135 159 167 175 168 143 171 162 165 103 114 109 121 149 168 213 123 5965 2657.3200000000 115 5965 52 47 2656.5400000000 2657.8000000000 1.2600000000 580 3437 3.5000000000 1 2 2657.2500000000 106.3407962267 47 100 202.5319148936 False False 260 319 210 157 230 228 279 217 133 149 258 203 196 130 212 122 258 242 206 262 213 206 140 202 174 209 182 229 123 275 306 266 199 124 103 205 171 209 140 215 200 175 169 322 166 187 138 5966 2684.6400000000 115 5966 64 40 2683.6100000000 2685.9800000000 2.3700000000 588 4259 1.0000000000 1 1 2684.6400000000 100.0000000000 40 100 97.5000000000 False False 115 109 91 103 122 118 86 76 73 94 122 101 71 145 90 97 126 71 127 74 132 68 103 97 110 103 113 107 87 88 76 68 85 69 95 88 185 68 90 57 5967 2697.5600000000 115 5967 47 46 2697.0500000000 2698.4400000000 1.3900000000 593 4866 2.0000000000 1 1 2697.5600000000 100.0000000000 46 100 377.8260869565 False False 210 199 222 259 534 362 611 242 438 413 345 372 355 546 481 163 674 553 317 412 474 290 412 342 445 404 648 250 241 298 65 431 419 375 400 384 466 484 464 253 220 284 458 367 516 282 5968 2719.9100000000 115 5968 62 48 2719.0800000000 2720.7800000000 1.7000000000 598 993 14.0000000000 1 1 2719.9100000000 100.0000000000 48 100 207.1875000000 False False 156 268 127 236 210 248 264 287 234 173 265 206 253 194 124 273 114 226 231 246 166 233 219 255 286 208 199 220 210 187 172 142 128 167 239 239 235 189 159 271 98 188 234 101 259 197 161 248 5969 2731.2600000000 115 5969 47 35 2730.6200000000 2732.5800000000 1.9600000000 600 2472 1.5000000000 1 2 2731.3300000000 100.0000000000 35 100 113.4285714285 False False 104 210 92 71 88 84 115 138 121 98 141 82 141 149 141 172 138 144 66 118 134 111 115 93 117 88 119 74 109 116 75 189 79 78 60 5970 2738.0000000000 115 5970 18 13 2736.7100000000 2738.9200000000 2.2100000000 601 10811 1.0000000000 1 1 2738.0000000000 100.0000000000 13 100 77.4615384615 False False 73 117 95 57 99 78 69 55 54 86 74 79 71 5971 2786.4300000000 115 5971 61 40 2785.1700000000 2787.2300000000 2.0600000000 615 12155 1.0000000000 2 2 2786.4200000000 100.0000000000 40 100 82.6500000000 False False 77 91 103 69 74 77 109 72 98 85 80 71 78 81 85 118 71 94 101 138 68 103 79 82 72 64 119 80 74 65 71 72 53 73 110 66 61 68 84 70 5972 2798.9300000000 115 5972 57 55 2798.3900000000 2799.5400000000 1.1500000000 617 449 13.0000000000 1 1 2798.9300000000 100.0000000000 55 100 1086.2909090909 False False 1160 625 1288 1137 965 962 956 230 1396 1341 984 951 521 1883 208 1277 1801 583 1876 513 993 1564 1081 1111 1454 1274 1609 1065 1830 673 459 1228 1753 885 337 1514 1396 1387 828 795 1201 1197 1389 937 936 1137 983 183 844 1001 328 1979 2020 1194 524 5973 2817.3900000000 115 5973 38 28 2816.0300000000 2818.2900000000 2.2600000000 620 3286 0.1666666666 5 18 2817.4400000000 233.7506766708 28 100 127.9642857142 False False 137 75 83 206 246 85 92 145 89 202 185 154 70 152 85 74 152 107 105 127 73 229 59 79 72 129 125 246 5974 2931.9000000000 115 5974 35 27 2930.6700000000 2932.8700000000 2.2000000000 649 5485 1.0000000000 1 1 2931.9000000000 100.0000000000 27 100 94.1111111111 False False 76 79 56 98 107 60 123 72 131 144 95 83 96 148 84 55 125 79 63 102 86 100 82 77 84 119 117 5975 3072.0200000000 115 5975 58 47 3071.0100000000 3073.0300000000 2.0200000000 670 2115 0.0975609756 1 41 3071.9000000000 359.7558274170 47 100 177.0638297872 False False 174 398 268 137 76 175 158 253 165 168 200 169 163 178 211 90 317 206 146 210 161 206 110 271 107 109 178 186 155 185 186 223 139 218 146 160 196 173 129 125 123 147 140 202 233 164 88 5976 3323.6300000000 115 5976 73 47 3322.3100000000 3324.7600000000 2.4500000000 754 2936 3.0000000000 1 1 3323.6300000000 100.0000000000 47 100 183.8510638297 False False 193 290 248 174 142 233 193 258 99 108 182 169 246 109 329 135 239 253 190 329 107 219 105 195 69 152 152 149 120 126 174 201 147 229 120 247 187 334 104 157 121 104 95 347 223 241 97 5977 956.1200000000 116 5977 55 55 955.7500000000 956.7800000000 1.0300000000 1 15130 1.0000000000 1 1 956.1200000000 100.0000000000 55 100 341.8181818181 False False 372 387 334 347 344 313 229 297 430 416 387 298 394 369 331 384 239 368 413 160 320 405 393 376 493 300 372 339 348 429 378 351 396 338 396 364 300 198 337 335 400 382 378 303 301 370 278 247 230 251 325 455 332 327 241 5978 960.0200000000 116 5978 50 38 959.0600000000 961.4900000000 2.4300000000 3 11454 1.0000000000 1 1 960.0200000000 100.0000000000 38 100 173.7894736842 False False 236 491 1093 125 115 88 82 70 93 113 182 68 79 67 61 172 700 125 65 101 73 178 97 62 200 256 81 317 180 69 158 164 95 78 67 253 76 74 5979 965.0300000000 116 5979 12 11 964.4400000000 965.7600000000 1.3200000000 7 7614 1.0000000000 1 1 965.0300000000 100.0000000000 11 100 68.0909090909 False False 52 59 70 69 85 91 79 55 58 58 73 5980 970.6100000000 116 5980 101 55 968.9700000000 972.3800000000 3.4100000000 8 1978 1.0000000000 1 2 971.1300000000 296.9581760766 55 100 197.2000000000 False False 177 185 275 150 130 283 61 112 163 216 339 158 162 242 158 172 283 80 253 122 424 145 168 132 1004 168 152 118 167 137 182 127 175 142 394 258 315 122 204 98 147 152 186 115 172 201 74 101 169 213 188 228 209 174 164 5981 976.5800000000 116 5981 55 55 976.2600000000 977.1500000000 0.8900000000 9 3561 1.0000000000 1 1 976.5800000000 100.0000000000 55 100 307.6727272727 False False 298 349 368 321 333 395 292 256 347 291 359 282 202 375 309 347 332 241 341 168 338 313 302 334 340 250 341 338 279 310 354 291 301 344 297 407 422 269 254 329 332 345 327 326 344 232 273 201 204 216 305 345 289 290 274 5982 980.5900000000 116 5982 21 18 980.0800000000 980.9600000000 0.8800000000 9 6390 1.0000000000 1 1 980.5900000000 100.0000000000 18 100 103.0555555555 False False 120 97 156 119 95 109 103 105 121 100 126 112 74 101 76 86 97 58 5983 982.1300000000 116 5983 17 14 981.5400000000 982.8400000000 1.3000000000 9 13139 1.0000000000 1 1 982.1300000000 100.0000000000 14 100 122.1428571428 False False 164 84 110 118 104 150 92 81 114 172 119 136 109 157 5984 988.4400000000 116 5984 54 52 988.1100000000 989.3700000000 1.2600000000 11 5117 6.0000000000 1 1 988.4400000000 100.0000000000 52 100 239.6153846153 False False 272 337 111 428 195 182 113 86 241 225 159 310 121 292 351 321 129 263 231 427 318 233 249 179 397 399 389 204 158 104 283 347 295 210 213 281 147 198 227 312 290 214 220 285 148 151 90 67 366 211 281 200 5985 991.5400000000 116 5985 55 53 991.1700000000 991.9200000000 0.7500000000 13 10821 1.0000000000 1 1 991.5400000000 100.0000000000 53 100 154.3962264150 False False 151 136 124 167 141 178 132 211 164 185 177 117 157 176 147 136 170 146 113 203 144 164 146 198 156 157 138 141 187 136 169 147 149 193 138 93 193 182 179 149 148 159 139 179 150 129 163 142 162 150 138 132 102 5986 1000.2900000000 116 5986 46 41 999.8300000000 1001.1100000000 1.2800000000 17 12158 1.0000000000 1 1 1000.2900000000 100.0000000000 41 100 85.3170731707 False False 55 59 94 66 131 108 81 106 63 85 119 103 107 104 137 105 118 65 68 155 68 77 75 72 72 123 84 66 74 74 61 66 93 81 82 69 66 67 70 75 54 5987 1003.5500000000 116 5987 62 50 1002.8700000000 1004.0800000000 1.2100000000 19 8280 1.0000000000 1 1 1003.5500000000 100.0000000000 50 100 113.5000000000 False False 151 97 178 150 184 97 71 110 72 115 72 133 102 134 215 88 61 61 129 107 133 154 79 133 87 135 63 113 104 93 112 105 109 215 144 99 78 149 128 91 142 132 79 99 90 106 95 97 62 122 5988 1006.3200000000 116 5988 14 11 1005.7200000000 1006.5200000000 0.8000000000 20 9728 1.0000000000 1 1 1006.3200000000 100.0000000000 11 100 85.8181818181 False False 124 81 88 85 61 106 77 74 104 69 75 5989 1011.1400000000 116 5989 43 35 1010.5900000000 1011.7900000000 1.2000000000 22 5520 1.0000000000 1 1 1011.1400000000 100.0000000000 35 100 91.8000000000 False False 92 67 97 79 124 90 68 98 67 114 65 90 115 86 65 72 104 109 96 100 70 94 82 60 141 115 104 106 83 104 82 104 127 80 63 5990 1017.4600000000 116 5990 55 55 1017.1800000000 1018.6000000000 1.4200000000 24 5065 1.0000000000 1 2 1017.4900000000 227.4599677846 55 100 840.7636363636 False False 1347 971 1248 937 813 1078 563 268 1206 956 633 318 424 1849 296 916 945 630 473 490 553 1170 1503 859 1361 395 1378 817 1346 633 905 839 1612 493 846 1420 1434 204 732 535 982 875 1102 412 893 964 294 425 378 468 869 1296 896 421 571 5991 1027.3900000000 116 5991 17 16 1027.1500000000 1027.9000000000 0.7500000000 27 13786 1.0000000000 1 1 1027.3900000000 100.0000000000 16 100 68.7500000000 False False 61 69 75 67 68 70 65 66 56 82 66 73 77 59 55 91 5992 1030.5200000000 116 5992 46 44 1029.9600000000 1031.5500000000 1.5900000000 29 15087 1.0000000000 1 1 1030.5200000000 100.0000000000 44 100 117.9772727272 False False 107 133 182 109 61 145 64 65 120 152 165 140 167 153 75 107 65 193 67 64 120 185 153 177 119 77 160 104 158 88 82 121 95 117 96 134 111 127 98 66 190 54 100 125 5993 1044.1400000000 116 5993 36 34 1043.5000000000 1044.9700000000 1.4700000000 33 11432 1.0000000000 1 1 1044.1400000000 100.0000000000 34 100 91.7352941176 False False 124 139 58 123 90 83 139 90 62 88 111 85 112 62 82 80 107 77 66 78 107 69 74 114 169 105 64 64 52 103 87 76 89 90 5994 1047.9600000000 116 5994 11 9 1047.7300000000 1048.3400000000 0.6100000000 35 12801 1.0000000000 1 1 1047.9600000000 100.0000000000 9 100 72.2222222222 False False 68 59 90 70 64 66 57 60 116 5995 1054.9200000000 116 5995 66 53 1053.2800000000 1056.1200000000 2.8400000000 38 9012 1.0000000000 1 1 1054.9200000000 100.0000000000 53 100 256.6603773584 False False 340 308 192 331 305 537 288 119 211 365 205 172 213 293 222 253 308 165 291 462 334 223 195 334 332 216 204 236 154 141 232 234 252 432 426 186 159 329 346 172 198 184 331 192 128 144 185 215 296 294 203 274 242 5996 1066.1100000000 116 5996 55 55 1065.9400000000 1067.0100000000 1.0700000000 41 3553 1.0000000000 1 1 1066.1100000000 100.0000000000 55 100 4746.2000000000 False False 4524 5336 9095 4237 3900 8370 7499 2476 4231 3006 7107 2955 2383 6313 4313 4213 7714 3651 1741 6465 4215 5042 3859 4373 4960 2824 4142 3963 4312 3393 6784 4014 4148 3737 4193 8111 9841 7286 3749 3704 4247 3988 4120 2509 4298 4226 3466 3775 6466 6775 4487 4377 3752 1957 6419 5997 1081.0500000000 116 5997 50 48 1079.5900000000 1082.2700000000 2.6800000000 46 6365 1.0000000000 1 1 1081.0500000000 100.0000000000 48 100 931.3125000000 False False 642 1639 718 935 1106 877 1164 383 1113 1017 764 366 616 546 1403 971 1021 1507 657 471 1596 819 945 1501 815 1101 573 1283 1095 515 1319 505 962 1053 1375 689 1145 509 1418 887 729 625 763 791 1058 1021 831 864 f4f207ff-8ff8-4789-99a1-147ae0a36673 Alanine Acid (Amino) M000026 101 L- C3H7NO2 InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 56-41-7 ChEBI:16977 C00041 alanine 33ca143b-009a-4c92-82cd-355067c664cb Alanine (2TMS) A110001 101 C9H23NO2Si2 27844-07-1 True False False 1 5998 1087.2400000000 116 5998 54 54 1086.8400000000 1088.4900000000 1.6500000000 48 6015 0.6666666666 1 3 1087.2400000000 8702.3697377340 54 100 29197.1481481482 False False 23219 32708 37747 29547 18788 51788 36084 128 16779 259 41976 23084 123 45825 91 37555 69104 20047 24569 40410 287 19070 37473 16404 47075 27709 19582 32431 45534 18789 37291 31130 40242 18555 15088 66023 36052 80055 29824 25694 26139 33933 20002 20087 21753 84 39341 41716 37012 18559 23218 36551 21378 42734 5999 1091.0000000000 116 5999 49 46 1090.2700000000 1091.9000000000 1.6300000000 50 7557 0.6666666666 1 3 1091.0000000000 2679.9853029838 46 100 10483.3478260870 False False 7648 20133 14012 161 81 9965 3074 18248 3635 7944 128 17807 22413 316 63 9430 25972 12568 9813 16471 12747 13821 22649 16600 2169 16216 18925 15646 9922 679 399 15483 18870 12120 16893 9748 22807 13267 6892 132 268 123 8481 8606 18247 642 6000 1095.2800000000 116 6000 46 43 1094.6300000000 1095.9800000000 1.3500000000 52 10745 1.0000000000 1 1 1095.2800000000 100.0000000000 43 100 142.0930232558 False False 125 299 97 284 143 151 111 164 99 159 129 219 105 246 74 79 198 138 63 138 71 98 51 83 162 82 71 290 289 244 113 128 109 121 189 54 211 104 120 161 63 97 178 6001 1104.3300000000 116 6001 58 55 1104.0500000000 1104.8500000000 0.8000000000 56 4495 6.0000000000 1 1 1104.3300000000 100.0000000000 55 100 574.4909090909 False False 259 167 467 276 291 266 300 2423 460 1239 1103 357 1959 102 2811 269 108 252 244 207 1987 281 203 303 1137 238 111 122 392 263 298 197 195 440 370 215 415 297 1004 280 155 216 270 942 260 1436 788 2056 230 168 1089 166 107 1053 353 6002 1118.6500000000 116 6002 49 27 1117.5100000000 1120.2000000000 2.6900000000 63 8257 1.0000000000 1 1 1118.6500000000 100.0000000000 27 100 90.4814814814 False False 65 72 115 79 85 94 94 104 208 71 82 78 139 69 92 83 81 69 89 69 64 96 135 55 75 105 75 6003 1122.0700000000 116 6003 15 14 1121.3800000000 1122.7000000000 1.3200000000 64 9703 1.0000000000 1 1 1122.0700000000 100.0000000000 14 100 100.7857142857 False False 72 78 82 63 111 116 155 73 82 84 93 119 161 122 6004 1127.9000000000 116 6004 55 55 1127.6500000000 1128.2900000000 0.6400000000 69 5462 1.0000000000 1 1 1127.9000000000 100.0000000000 55 100 633.5090909090 False False 935 699 746 688 556 580 839 324 729 261 719 426 314 728 791 559 536 590 270 586 810 977 669 645 899 405 861 613 732 559 653 634 869 627 546 737 1171 1083 521 571 792 692 705 341 626 347 349 490 599 507 714 633 484 408 698 6005 1131.6400000000 116 6005 61 52 1130.6000000000 1133.2400000000 2.6400000000 70 1880 8.0000000000 1 1 1131.6400000000 100.0000000000 52 100 1447.5961538461 False False 166 2335 328 488 3160 1819 1492 158 7845 1330 1102 2304 1199 1678 3566 845 610 3497 719 202 198 347 339 650 315 910 444 301 4137 507 213 858 863 2116 3916 61 1600 526 177 586 703 935 2646 1664 1870 2737 4734 487 1044 967 362 3219 6006 1147.3000000000 116 6006 77 53 1145.9300000000 1149.0900000000 3.1600000000 72 11926 1.0000000000 1 1 1147.3000000000 100.0000000000 53 100 218.4528301886 False False 131 297 342 83 69 271 90 358 140 553 62 141 293 137 141 154 221 86 670 153 174 211 158 109 219 213 118 151 242 182 149 149 69 121 265 215 310 298 140 190 285 71 101 508 355 388 61 125 654 332 212 224 187 6007 1154.8200000000 116 6007 7 7 1154.5700000000 1155.0600000000 0.4900000000 75 10572 1.0000000000 1 1 1154.8200000000 100.0000000000 7 100 62.8571428571 False False 65 67 61 69 54 59 65 6008 1162.7700000000 116 6008 75 55 1161.9500000000 1164.0900000000 2.1400000000 78 14281 1.0000000000 1 1 1162.7700000000 100.0000000000 55 100 191.9636363636 False False 115 163 322 160 138 234 272 215 64 100 213 251 193 176 167 150 302 146 303 327 155 100 100 187 162 232 144 184 61 163 215 193 110 185 148 192 392 244 156 193 113 148 168 294 118 152 302 206 297 402 157 93 149 252 180 6009 1179.0200000000 116 6009 55 52 1178.1000000000 1180.3500000000 2.2500000000 86 3779 1.2500000000 2 4 1178.5800000000 973.1316378930 52 100 1332.1538461538 False False 2735 4312 1182 1197 1411 882 1130 74 2337 783 81 51 1188 725 1122 495 124 1553 127 3064 3516 2349 4535 115 3152 375 1763 1577 2145 471 3067 540 1601 793 1747 1065 368 732 1977 812 2298 93 2181 221 244 1037 1084 2334 1165 436 128 778 6010 1185.9100000000 116 6010 55 48 1184.7600000000 1187.0000000000 2.2400000000 88 6130 1.0000000000 1 1 1185.9100000000 100.0000000000 48 100 178.2916666666 False False 114 283 404 168 175 250 299 116 181 158 133 133 397 165 161 295 74 125 89 179 141 137 140 98 159 253 147 117 170 198 252 274 352 63 184 107 156 98 112 159 131 65 215 312 146 142 100 231 6011 1189.9000000000 116 6011 56 55 1189.1400000000 1190.7600000000 1.6200000000 89 10181 1.0000000000 1 1 1189.9000000000 100.0000000000 55 100 892.9818181818 False False 465 491 3252 340 444 2452 2396 253 414 196 1408 233 141 1394 195 574 3667 281 285 2863 500 449 386 437 793 289 364 340 411 334 1899 294 436 330 384 2070 2349 2912 321 369 397 328 473 234 342 735 697 78 2457 2725 539 437 453 212 1596 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 6012 1196.8100000000 116 6012 41 41 1196.3700000000 1197.6300000000 1.2600000000 91 3758 0.6923076923 15 26 1196.7900000000 488.4085505185 41 100 1278.8536585365 False False 659 502 1188 499 509 1475 2656 310 665 583 1863 5659 640 741 410 649 2424 557 1487 532 542 607 2024 775 1261 675 2500 4070 1449 466 1147 457 2827 503 1475 314 410 1029 1936 3112 846 6013 1202.2100000000 116 6013 55 53 1201.5600000000 1203.1300000000 1.5700000000 94 12646 1.0000000000 1 2 1202.4800000000 1937.7378966225 53 100 579.0000000000 False False 276 292 2507 215 301 1591 1715 137 291 165 626 110 144 587 91 218 2895 175 2054 206 341 268 306 391 177 259 196 251 212 1110 173 257 218 235 1153 1304 2056 215 240 241 283 250 130 247 302 320 1505 1973 184 282 209 77 726 6014 1205.0000000000 116 6014 41 41 1204.2500000000 1205.7100000000 1.4600000000 95 11289 1.0000000000 1 1 1205.0000000000 100.0000000000 41 100 144.2439024390 False False 230 133 180 70 94 94 91 149 83 78 320 165 364 122 181 304 146 84 170 105 143 80 113 60 135 100 180 142 195 206 106 188 89 72 99 153 180 114 221 58 117 6015 1207.3200000000 116 6015 30 28 1206.6700000000 1207.8600000000 1.1900000000 95 14948 1.0000000000 1 1 1207.3200000000 100.0000000000 28 100 131.7857142857 False False 71 77 114 138 120 76 133 212 95 233 145 144 142 72 77 132 143 68 135 219 138 147 110 170 77 265 95 142 6016 1217.5800000000 116 6016 16 15 1217.0000000000 1217.8200000000 0.8200000000 100 13626 1.0000000000 1 1 1217.5800000000 100.0000000000 15 100 131.8000000000 False False 189 109 68 66 332 90 189 109 80 132 134 120 60 55 244 6017 1225.5000000000 116 6017 56 48 1224.9100000000 1226.6300000000 1.7200000000 104 6547 1.0000000000 1 1 1225.5000000000 100.0000000000 48 100 491.9791666666 False False 126 225 1859 149 135 1163 1507 65 146 106 395 244 170 3194 108 96 2091 129 205 134 166 224 114 145 99 109 117 599 121 120 99 640 911 1916 94 129 131 168 96 169 145 228 1927 1966 130 155 133 517 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 6018 1236.1200000000 116 6018 54 54 1235.5700000000 1236.6400000000 1.0700000000 108 1612 1.0000000000 2 26 1236.1000000000 12708.4048230397 54 100 65395.7962962963 False False 73410 64559 74270 59213 67238 55632 50985 72340 76990 59847 61418 49547 72836 58075 72498 64480 61666 82937 55241 62523 72314 71621 61753 75363 70520 75141 73416 72455 58241 55494 71635 75985 63128 61079 66909 71480 63710 68810 59973 72130 72284 72158 58623 62285 71134 53434 52712 53921 56308 63391 69925 68830 68142 51364 6019 1241.2400000000 116 6019 72 55 1240.4500000000 1243.0400000000 2.5900000000 110 9158 1.0000000000 1 1 1241.2400000000 100.0000000000 55 100 1017.3090909090 False False 320 227 4507 313 235 2939 3563 96 277 282 980 247 163 862 294 451 6526 138 367 4801 337 337 196 248 236 376 280 313 316 215 1291 311 273 248 210 1685 2176 4214 386 204 322 359 308 242 260 528 478 323 4437 4643 168 378 421 309 1336 6020 1246.8600000000 116 6020 58 55 1246.2400000000 1247.6000000000 1.3600000000 113 6091 0.3333333333 1 6 1247.3800000000 2405.9074791666 55 100 977.2909090909 False False 460 502 3756 472 456 2437 2613 235 468 319 1051 305 283 998 262 495 5559 369 376 4104 505 575 383 522 484 399 409 403 453 375 1535 374 493 426 412 1459 2057 3197 481 384 442 406 507 369 442 606 482 102 3003 3522 491 567 487 337 1142 6021 1253.0700000000 116 6021 55 55 1252.4900000000 1254.0200000000 1.5300000000 114 4352 0.9122807017 1 57 1253.0500000000 96270.3284964738 55 100 205507.0545454550 False False 218630 409409 136756 312026 243145 205035 217364 277 342953 172 162782 91785 274 283834 460 282472 194952 212250 149262 243360 2432 260615 367474 275540 336712 109379 350869 219343 262202 302010 272565 256285 375200 236953 150052 294788 192096 72054 293982 247332 340410 268314 280146 90567 354168 1109 72880 150 172362 177077 156570 284450 251941 117459 150204 6022 1259.5300000000 116 6022 55 55 1259.1700000000 1259.8800000000 0.7100000000 118 3861 7.0000000000 1 1 1259.5300000000 100.0000000000 55 100 4078.9454545454 False False 3776 3967 4222 4235 3847 3751 3957 3698 3843 3740 4124 4751 3639 3674 3752 4087 3863 4151 5188 3935 3828 3713 3568 3806 5417 4864 3420 4521 4136 3813 3678 4191 3825 4377 3926 4102 4416 4697 4589 4091 3947 4485 4227 4415 4305 3452 4260 3495 3855 4099 3774 3921 4028 4817 4084 6023 1262.8000000000 116 6023 8 7 1262.4800000000 1262.9400000000 0.4600000000 118 2037 0.3333333333 5 9 1262.5600000000 128.1514248620 7 100 264.2857142857 False False 247 433 196 193 86 305 390 6024 1273.2200000000 116 6024 55 55 1272.8700000000 1273.9400000000 1.0700000000 121 5365 0.6363636363 6 11 1273.2200000000 269.3146772752 55 100 858.7272727272 False False 920 735 989 951 861 844 820 667 953 817 722 808 620 954 461 918 834 767 1047 655 533 970 1096 832 1085 945 1010 957 1032 914 847 920 961 794 766 868 840 951 1065 917 930 1023 1044 850 744 816 806 733 597 719 524 985 1013 1005 795 6025 1280.6800000000 116 6025 56 40 1280.0700000000 1281.6300000000 1.5600000000 126 5739 1.0000000000 1 1 1280.6800000000 100.0000000000 40 100 117.6000000000 False False 148 279 108 111 67 85 114 76 76 111 99 127 413 180 88 68 131 143 61 74 105 199 72 65 133 68 98 89 147 106 118 108 103 114 70 86 103 129 133 99 6026 1285.9400000000 116 6026 10 10 1285.6500000000 1286.1800000000 0.5300000000 127 4302 0.3636363636 9 11 1285.9800000000 116.1784960117 10 100 87.6000000000 False False 59 143 76 67 87 78 77 83 95 111 6027 1289.9600000000 116 6027 50 50 1289.4800000000 1290.2900000000 0.8100000000 128 3946 0.8571428571 15 28 1289.9600000000 412.7049224495 50 100 928.9400000000 False False 949 737 1277 1003 886 758 82 1100 776 818 1051 1270 687 966 1002 794 76 1194 1341 1140 1229 891 1428 1053 1093 1077 982 1116 1195 1134 707 998 824 503 999 1087 1156 1119 921 899 1447 690 87 682 674 743 1073 1080 827 826 6028 1296.2500000000 116 6028 52 43 1295.5500000000 1297.0200000000 1.4700000000 130 2010 5.0000000000 1 1 1296.2500000000 100.0000000000 43 100 864.5348837209 False False 497 485 3929 241 212 843 2236 399 216 67 522 192 4333 124 4361 775 999 440 1691 578 113 422 250 1720 120 533 116 312 754 1367 135 103 141 351 154 687 387 2754 2434 416 284 110 372 6029 1302.0100000000 116 6029 50 49 1301.5800000000 1302.5700000000 0.9900000000 132 4405 2.0000000000 1 1 1302.0100000000 100.0000000000 49 100 571.5306122448 False False 463 1004 820 389 392 411 899 570 439 159 482 58 313 630 329 166 1230 190 538 476 772 967 166 480 155 638 450 836 221 601 314 509 550 509 378 452 586 355 867 232 619 216 693 860 3621 443 332 185 1040 37e8fffb-70da-4399-b724-476bd8715ef0 Succinic acid Acid (Dicarboxylic) M000074 101 C4H6O4 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) 110-15-6 ChEBI:15741 C00042 succinate 1f4c55c2-6f41-4b79-b994-aacdf9d87c19 Succinic acid (2TMS) A134001 101 C10H22O4Si2 40309-57-7 True False False 1 6030 1309.2600000000 116 6030 50 50 1308.9800000000 1309.6500000000 0.6700000000 136 1808 0.7500000000 7 24 1309.2200000000 424.9243105333 50 100 1169.2200000000 False False 993 1563 1166 851 984 1111 972 69 968 1100 2638 881 1190 767 1261 2243 841 69 1535 1065 807 1014 3106 966 1374 1333 761 813 1465 1119 974 761 820 734 2163 1177 1097 747 1007 690 2671 890 1814 863 891 1085 904 1032 1996 1120 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 6031 1319.2400000000 116 6031 48 48 1318.9700000000 1319.6800000000 0.7100000000 140 3075 0.9473684210 17 57 1319.2300000000 1687.7914442741 48 100 3218.7916666666 False False 883 1880 939 3552 2536 2789 4114 2901 3086 3244 3081 3189 3961 2630 4134 4138 1146 3590 3441 3908 4541 3450 3367 4597 3408 2872 2866 5058 3239 1819 3328 855 4762 1861 4310 3687 3975 2829 4503 3426 3590 3998 3183 1485 2695 4017 4281 3358 6032 1323.6200000000 116 6032 10 9 1323.1600000000 1324.1400000000 0.9800000000 142 6645 1.0000000000 1 1 1323.6200000000 100.0000000000 9 100 77.1111111111 False False 119 87 66 64 75 70 75 67 71 6033 1335.6800000000 116 6033 76 54 1335.2000000000 1336.6800000000 1.4800000000 147 4385 1.0000000000 1 1 1335.6800000000 100.0000000000 54 100 115.4629629629 False False 82 145 75 112 112 80 126 157 106 194 74 107 169 100 177 76 109 91 108 125 253 81 85 120 92 119 118 79 85 99 121 124 113 99 102 94 94 64 177 107 70 102 85 97 150 153 83 160 93 102 326 93 67 103 6034 1345.2000000000 116 6034 57 47 1344.8300000000 1345.8600000000 1.0300000000 153 3521 2.0000000000 1 1 1345.2000000000 100.0000000000 47 100 157.2765957446 False False 103 67 201 167 191 121 139 192 235 166 193 105 222 224 91 65 100 99 97 308 127 221 153 181 141 214 99 162 93 210 98 253 173 198 158 193 74 231 148 276 68 103 65 118 183 200 166 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 6035 1350.0300000000 116 6035 50 50 1349.7300000000 1350.6000000000 0.8700000000 154 4216 0.8627450980 5 51 1350.0200000000 4210.1736866961 50 100 9946.0000000000 False False 4221 8869 16050 4955 6290 15790 23124 7027 7826 1626 17325 57 8604 43168 4242 2016 41597 5394 7569 9511 19666 1804 6453 4547 10842 7311 16184 4130 7047 4067 7192 16127 7746 11708 7331 4460 7063 5760 15553 1383 6006 100 2183 29288 29213 6121 7716 6059 1496 7483 6036 1354.7000000000 116 6036 22 18 1354.3300000000 1355.1000000000 0.7700000000 155 11713 1.0000000000 1 1 1354.7000000000 100.0000000000 18 100 106.1111111111 False False 170 217 175 85 52 54 215 61 81 68 101 79 61 65 166 67 70 123 6037 1363.8500000000 116 6037 82 43 1361.9400000000 1364.7800000000 2.8400000000 159 15268 1.0000000000 1 1 1363.8500000000 100.0000000000 43 100 134.2325581395 False False 67 286 141 126 123 125 176 124 114 152 123 156 163 86 226 179 167 163 104 127 155 93 191 91 227 137 83 130 103 122 153 91 85 89 92 116 72 168 144 176 123 97 106 6038 1368.2000000000 116 6038 48 48 1367.9600000000 1368.4800000000 0.5200000000 161 3035 1.0000000000 1 3 1368.1600000000 1140.3516322409 48 100 661.3541666666 False False 1359 2692 1345 551 609 500 593 579 402 364 794 385 733 508 345 801 1011 715 583 620 396 690 507 931 457 527 495 626 392 706 470 1177 488 442 379 445 420 534 339 573 310 733 856 1678 514 485 319 367 d93291ea-9f25-4953-bb98-254f84dc9bae Threonic acid-1,4-lactone Acid (Hydroxy, lactone) M000595 101 D- C4H6O4 InChI=1S/C4H6O4/c5-2-1-8-4(7)3(2)6/h2-3,5-6H,1H2/t2-,3+/m1/s1 threonic acid-1,4-lactone 6bab0d9b-7ba4-4e29-b05e-25893805aabc Threonic acid-1,4-lactone (2TMS) A140005 101 C10H22O4Si2 55220-79-6 True False False 1 6039 1373.7000000000 116 6039 48 48 1373.3900000000 1374.0300000000 0.6400000000 163 5672 1.0000000000 2 5 1373.7000000000 611.4986473197 48 100 1070.8125000000 False False 925 1196 916 1045 1078 1131 1065 1560 1660 1044 914 1301 781 977 1219 1112 1155 1510 861 1126 1472 819 907 1338 759 821 1652 1321 820 780 768 674 1271 939 991 827 929 907 1948 1251 938 802 896 964 912 878 1144 1095 f172da52-dc56-437b-a5e1-871d6803822c NA A141006 101 True False False 1 6040 1390.2600000000 116 6040 48 48 1390.0600000000 1390.4500000000 0.3900000000 171 4958 0.9655172413 1 29 1390.2400000000 3176.5584001031 48 100 11437.7291666667 False False 7959 15095 11459 8517 10411 8670 8407 7986 14647 19255 8457 9579 6628 13534 20815 9815 12307 11145 7762 19710 19947 18506 14188 7116 9630 9966 14738 8035 11362 8007 7780 6424 13799 14031 11245 7831 10899 7975 18648 13423 12425 8302 8002 8218 10265 11555 15158 9378 6041 1394.8900000000 116 6041 20 17 1394.5100000000 1395.3200000000 0.8100000000 174 9885 1.0000000000 1 1 1394.8900000000 100.0000000000 17 100 83.5882352941 False False 64 82 82 140 59 100 71 90 82 54 67 113 91 63 127 61 75 6042 1400.2100000000 116 6042 20 15 1399.7500000000 1400.7900000000 1.0400000000 178 4571 0.1538461538 13 13 1400.7600000000 125.5640166487 15 100 70.8000000000 False False 67 83 67 64 67 95 67 66 54 74 75 80 81 61 61 6d51580a-d60a-41ea-97d9-9466692782c4 D140626 A140018 101 True False False 1 6043 1405.7800000000 116 6043 48 48 1405.6000000000 1406.0400000000 0.4400000000 180 4928 0.8928571428 2 28 1405.7800000000 3808.8163820174 48 100 7986.5833333333 False False 4738 10180 6377 6626 7910 8316 10441 10755 5186 5590 10051 9494 10118 5680 4054 12479 8182 13015 12488 9362 5406 15059 6259 8282 8754 10698 6375 13290 7772 8545 5827 6194 4032 4457 6829 9231 6911 8889 4843 12356 4794 7661 10247 3957 8205 6135 3542 7764 6044 1408.9200000000 116 6044 7 7 1408.6100000000 1409.2900000000 0.6800000000 181 10997 1.0000000000 1 1 1408.9200000000 100.0000000000 7 100 121.1428571428 False False 123 109 99 111 141 127 138 011c13a9-2e87-47ba-8bfc-b4b403574ae9 D141181 A141013 101 True False False 1 6045 1411.1000000000 116 6045 48 48 1410.8800000000 1411.3200000000 0.4400000000 182 2886 0.9259259259 1 27 1411.1000000000 6043.4471939156 48 100 16503.3333333333 False False 9045 16587 20469 10956 13268 17180 16166 12918 18857 21392 16930 17294 14034 17648 21608 18629 14383 16634 11743 31844 23663 26094 21253 12811 11881 18519 22126 13810 14293 11423 15578 12692 20116 19300 13621 13080 16046 14029 16976 17164 15166 14703 15358 7880 16249 19574 15217 15953 6046 1418.4100000000 116 6046 10 10 1417.8000000000 1418.5400000000 0.7400000000 187 1826 0.6666666666 1 3 1418.4100000000 172.6103669210 10 100 272.1000000000 False False 372 234 306 416 69 412 115 327 399 71 6047 1421.0400000000 116 6047 48 48 1420.8800000000 1421.2200000000 0.3400000000 188 3448 0.9090909090 4 11 1421.0400000000 1093.6226027812 48 100 8122.9166666666 False False 2246 3942 2597 10091 7126 6900 3353 5880 10348 21575 6126 8070 4451 10783 20927 2982 3306 2804 4799 3584 26061 7701 12984 4822 5440 4300 10951 2971 10537 2348 9985 1529 9844 8845 11613 6214 9164 4053 19711 8149 14038 5069 3276 2207 6787 10243 23207 5961 6048 1428.6100000000 116 6048 57 55 1428.2800000000 1428.9300000000 0.6500000000 192 4471 0.6666666666 2 3 1428.5900000000 100.2360156996 55 100 343.6909090909 False False 344 346 341 346 350 402 388 288 365 250 400 314 343 346 222 308 377 331 333 357 374 386 356 365 363 421 302 315 389 260 294 380 376 326 351 300 357 484 354 319 351 318 338 497 327 383 332 199 378 332 352 330 299 328 316 6049 1442.5200000000 116 6049 54 37 1441.4100000000 1443.6700000000 2.2600000000 196 9274 1.0000000000 1 1 1442.5200000000 100.0000000000 37 100 79.7567567567 False False 119 146 97 68 58 67 85 89 59 71 64 70 77 73 72 85 110 65 81 114 61 84 78 89 109 67 75 68 81 79 67 72 75 75 83 63 55 6050 1455.4100000000 116 6050 57 55 1454.9300000000 1455.7000000000 0.7700000000 202 4793 5.7500000000 2 4 1455.4700000000 206.0467561722 55 100 689.2545454545 False False 781 833 917 657 716 837 911 636 786 493 753 282 640 758 836 753 914 572 165 880 906 791 754 786 900 373 813 418 820 673 775 697 729 518 832 761 864 792 561 336 772 664 866 183 560 707 344 774 877 888 857 583 763 198 654 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 6051 1462.9200000000 116 6051 48 48 1462.5900000000 1463.2900000000 0.7000000000 206 1008 0.8933333333 17 75 1462.9400000000 5269.2516587789 48 100 14641.3125000000 False False 8724 17623 16379 12636 17653 15920 15595 18101 11931 19135 18509 12513 14760 12823 14407 27407 12327 16028 19228 25072 16099 27881 13874 11748 11949 20296 14337 10744 11730 10144 11677 6202 11963 10750 10904 14757 12513 12903 14018 21181 9275 14275 16036 8600 18987 11228 10858 11083 6052 1470.1900000000 116 6052 45 36 1469.6900000000 1470.8700000000 1.1800000000 210 3797 1.0000000000 1 2 1470.2400000000 168.3098066322 36 100 106.9444444444 False False 89 189 111 119 86 86 73 119 79 97 94 81 80 130 202 126 163 210 117 119 115 157 106 87 60 75 72 109 68 99 153 70 87 71 79 72 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 6053 1475.7400000000 116 6053 50 50 1475.2000000000 1476.4300000000 1.2300000000 211 619 0.8965517241 22 87 1475.7400000000 1535.5087730329 50 100 7148.1000000000 False False 2153 4935 3751 5593 6151 6308 3515 3265 7049 22869 4777 113 3971 4183 9043 24820 5550 76 2941 4502 3354 4753 25086 4304 10815 6781 4133 4138 9004 4014 5520 1976 5804 1437 20847 9343 6990 3913 5510 2770 21573 4553 15230 4592 5707 2902 4570 7537 19235 5449 6054 1481.0800000000 116 6054 49 43 1480.6500000000 1481.3300000000 0.6800000000 213 7463 1.0000000000 1 1 1481.0800000000 100.0000000000 43 100 156.3023255813 False False 169 364 196 156 141 149 131 134 95 141 120 219 74 218 170 219 200 154 113 211 133 167 127 151 152 203 138 187 144 164 112 132 150 125 138 134 179 152 162 126 143 119 109 bdf1567c-b08b-425a-b87f-15ff46328423 Erythritol Polyol (Tetraol) M000054 101 meso- C4H10O4 InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ 149-32-6 ChEBI:17113 C00503 erythritol 7665f44d-3ff4-4f17-96b8-46a29b908e05 Erythritol (4TMS) A150002 101 C16H42O4Si4 18547-29-0 True False False 1 6055 1488.7500000000 116 6055 48 48 1488.4900000000 1489.0200000000 0.5300000000 217 4618 0.8571428571 8 14 1488.7400000000 281.6596096330 48 100 547.1250000000 False False 921 1778 1027 447 419 460 495 445 471 537 364 452 512 423 545 443 1334 500 415 439 505 443 491 625 392 382 477 665 462 491 408 833 513 308 479 448 490 358 574 557 437 440 435 833 401 412 443 533 6056 1493.8600000000 116 6056 61 55 1493.4300000000 1494.1800000000 0.7500000000 218 10008 1.0000000000 1 1 1493.8600000000 100.0000000000 55 100 169.4545454545 False False 98 177 125 134 133 110 163 381 147 293 155 165 269 129 351 147 161 173 145 206 418 117 130 138 73 130 125 159 97 113 109 133 132 177 134 126 131 153 115 149 144 112 134 106 156 418 128 394 160 156 422 86 112 108 163 6057 1500.9700000000 116 6057 41 41 1500.3700000000 1501.4600000000 1.0900000000 221 8591 1.0000000000 1 1 1500.9700000000 100.0000000000 41 100 1370.0975609756 False False 294 518 4969 459 541 1441 2459 409 808 1943 556 3520 341 7272 380 498 967 305 824 996 995 1538 595 302 164 425 1422 576 2813 145 978 598 675 457 539 7706 4476 198 215 1081 776 6058 1507.9800000000 116 6058 45 43 1507.3700000000 1508.2900000000 0.9200000000 226 3614 1.0000000000 1 5 1507.9800000000 748.5835674504 43 100 322.7906976744 False False 379 333 214 413 510 212 68 286 175 341 189 578 240 205 781 157 191 184 62 388 188 294 286 292 64 137 394 80 1442 339 154 330 344 191 223 213 445 806 622 174 529 190 237 6059 1514.9800000000 116 6059 56 46 1514.1900000000 1515.4600000000 1.2700000000 229 11076 1.0000000000 1 1 1514.9800000000 100.0000000000 46 100 145.9347826086 False False 92 102 79 148 197 110 124 106 124 210 102 99 266 288 77 88 72 149 107 244 167 205 124 157 97 151 65 212 113 139 77 99 152 306 95 181 88 306 222 154 133 114 91 143 215 123 6060 1522.7700000000 116 6060 47 37 1521.8000000000 1524.2000000000 2.4000000000 232 14743 1.0000000000 1 1 1522.7700000000 100.0000000000 37 100 168.1891891891 False False 112 205 68 64 177 59 59 133 73 78 63 102 231 76 627 672 402 95 65 458 94 97 441 177 120 180 151 106 80 115 72 145 94 119 113 210 90 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate 0929c255-892a-4196-b906-54a5d809fa72 Glutamic acid (2TMS) A154002 101 C11H25NO4Si2 True False False 1 6061 1527.6800000000 116 6061 48 48 1527.2200000000 1528.0800000000 0.8600000000 234 4162 0.6896551724 9 29 1527.6400000000 936.8570798095 48 100 3619.3958333333 False False 1975 3446 1204 5157 4428 2977 1686 3039 4314 6792 2906 3322 758 5887 8056 1225 1467 2175 3219 1892 5852 3948 5562 3558 3732 2113 5248 2336 5438 1846 3897 1217 1993 5444 6546 2926 5187 2310 7358 4438 3494 1771 1458 1971 3391 4392 7556 2824 6062 1537.3200000000 116 6062 62 43 1536.3700000000 1538.2500000000 1.8800000000 240 6788 0.1818181818 3 11 1537.3200000000 188.0363870440 43 100 102.6744186046 False False 147 377 118 88 81 79 86 67 95 82 93 93 98 92 113 101 120 58 88 74 85 104 103 84 118 139 74 153 93 98 85 95 68 91 87 106 109 80 87 202 78 63 63 6063 1542.9400000000 116 6063 53 49 1542.2500000000 1543.6100000000 1.3600000000 244 4857 1.0000000000 1 1 1542.9400000000 100.0000000000 49 100 243.3265306122 False False 251 403 187 264 245 274 195 289 79 234 274 219 207 168 211 326 219 357 273 255 273 358 214 172 261 208 148 300 244 217 187 207 219 299 260 249 189 237 188 453 295 244 192 147 256 294 210 313 159 19b5ec6a-0881-47a0-8f72-d76dd8efd861 D155405 A155014 101 True False False 1 6064 1552.6400000000 116 6064 48 48 1552.2900000000 1552.9200000000 0.6300000000 248 3964 0.6363636363 12 22 1552.6700000000 246.5795754938 48 100 584.8333333333 False False 669 1234 818 540 674 470 739 603 446 459 691 598 604 485 298 706 1246 652 755 744 458 734 510 640 521 714 487 719 499 619 509 703 380 287 405 522 446 540 383 627 267 692 668 556 541 470 319 425 6065 1557.3500000000 116 6065 9 8 1556.8800000000 1557.5600000000 0.6800000000 250 7750 1.0000000000 1 1 1557.3500000000 100.0000000000 8 100 80.3750000000 False False 86 85 53 92 73 90 61 103 6066 1564.2000000000 116 6066 53 48 1563.6300000000 1564.7400000000 1.1100000000 253 5441 1.0000000000 1 2 1564.1600000000 141.7760682246 48 100 199.6666666666 False False 242 462 282 153 186 173 217 256 145 156 231 178 203 141 159 287 331 294 187 108 169 332 128 212 192 236 171 287 175 211 181 221 148 138 157 218 143 222 172 243 93 167 193 199 158 173 100 154 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 6067 1570.4800000000 116 6067 48 48 1570.3600000000 1570.8300000000 0.4700000000 256 57 0.8070175438 3 57 1570.4800000000 8047.4813331158 48 100 19632.8541666667 False False 8954 19998 14120 15212 12619 17934 20635 24546 14222 17026 16628 18185 25544 17147 20014 38609 13371 42247 32548 22002 20620 34063 16662 15687 22154 23908 16772 40744 19711 16393 16117 13194 17873 15524 17673 21830 17975 18994 17890 24718 13203 17782 19029 8819 15444 17836 15544 14657 6068 1583.4500000000 116 6068 35 33 1582.9500000000 1583.9600000000 1.0100000000 262 2556 0.6764705882 22 34 1583.4800000000 395.2091341158 33 100 751.3333333333 False False 783 1718 86 704 1134 1171 76 238 213 406 1060 1402 1839 1309 885 145 1153 1423 121 205 862 271 1226 124 220 367 725 409 1585 816 1346 616 156 6069 1590.4400000000 116 6069 17 13 1589.7700000000 1591.0300000000 1.2600000000 267 7564 1.0000000000 1 1 1590.4400000000 100.0000000000 13 100 76.0000000000 False False 61 68 99 73 77 96 58 69 62 86 65 78 96 6070 1594.1800000000 116 6070 34 30 1593.6900000000 1594.7800000000 1.0900000000 269 5794 1.0000000000 1 1 1594.1800000000 100.0000000000 30 100 94.0000000000 False False 79 99 97 81 94 125 142 67 134 109 95 129 75 113 133 62 62 70 59 98 88 78 74 80 133 93 95 73 71 112 6071 1599.4100000000 116 6071 48 48 1599.1100000000 1599.6300000000 0.5200000000 272 3903 0.8750000000 2 16 1599.4100000000 1845.7030039974 48 100 5703.1250000000 False False 4138 5538 8413 6236 5504 5269 3915 4619 6541 5886 6147 4810 3936 5811 7990 4160 4928 4717 4116 5346 6541 5430 7537 6549 4757 4594 5868 4590 8815 4282 6129 4498 4564 6610 8776 6256 7418 4245 8942 6147 4651 7218 4389 3394 4851 5792 8429 4458 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 6072 1612.2800000000 116 6072 48 48 1611.8400000000 1612.5700000000 0.7300000000 276 342 0.8461538461 35 52 1612.2600000000 303.8204067335 48 100 814.0208333333 False False 141 481 1012 661 348 1153 1306 804 631 574 1041 847 1758 558 561 2033 559 416 341 1098 1207 490 923 834 515 921 1042 479 356 214 1071 298 2377 1027 441 759 687 736 396 480 977 1711 1530 197 669 1281 540 592 6073 1616.4600000000 116 6073 52 47 1615.9600000000 1616.8600000000 0.9000000000 277 12522 1.0000000000 1 1 1616.4600000000 100.0000000000 47 100 189.6382978723 False False 202 232 259 225 216 195 180 189 158 184 224 230 264 172 83 283 194 153 224 166 117 169 250 237 168 196 175 201 218 190 244 258 99 93 220 227 209 176 145 241 223 170 127 184 139 88 116 6074 1620.3900000000 116 6074 32 29 1619.9800000000 1620.7700000000 0.7900000000 278 1840 0.2500000000 4 20 1620.3200000000 469.0059070403 29 100 267.3103448275 False False 175 293 326 415 387 91 92 387 156 289 461 159 234 115 327 591 180 259 208 283 349 218 256 210 405 253 197 276 160 6075 1633.2700000000 116 6075 47 46 1632.9800000000 1633.6200000000 0.6400000000 284 4689 0.4285714285 3 7 1633.2800000000 285.3500072202 46 100 628.5434782608 False False 629 1164 900 635 597 696 626 868 370 154 814 660 779 592 137 881 795 1133 759 532 220 934 609 880 535 631 706 864 433 618 636 580 162 701 506 651 614 804 639 439 663 528 733 669 85 352 6076 1639.6500000000 116 6076 16 14 1639.2200000000 1640.0100000000 0.7900000000 287 7252 0.5000000000 4 4 1639.6600000000 100.0000000000 14 100 86.2857142857 False False 63 103 69 95 108 69 65 71 116 57 105 87 126 74 6077 1644.8800000000 116 6077 49 48 1644.5100000000 1645.3600000000 0.8500000000 289 825 10.3333333333 1 3 1644.9100000000 234.5119388843 48 100 892.6250000000 False False 1140 1539 879 591 1036 920 1435 798 536 366 1102 912 1100 392 229 1191 1295 1399 1453 1879 470 859 523 1108 729 1416 527 857 603 1282 1016 1034 373 287 614 1064 662 1261 315 1261 156 1035 1045 1107 1624 601 285 540 6078 1653.0400000000 116 6078 66 48 1652.5000000000 1653.5600000000 1.0600000000 292 4610 1.0000000000 1 2 1653.0100000000 230.8407490273 48 100 122.6041666666 False False 106 207 135 120 131 122 150 167 90 118 141 129 143 77 127 175 104 157 69 99 114 156 132 154 134 101 139 173 109 107 124 103 88 127 106 101 65 130 100 150 79 127 177 81 115 120 101 105 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 6079 1664.9600000000 116 6079 48 48 1664.4900000000 1665.4100000000 0.9200000000 296 2415 0.8000000000 1 60 1665.0100000000 17407.1208051302 48 100 45217.9791666667 False False 12158 23379 89910 50127 34732 59833 37069 37208 36728 43078 51879 40158 66102 45183 55645 64538 25588 29342 24163 44217 68287 31279 76657 80996 35084 32951 64748 17789 25349 14313 78381 12044 93965 65587 41019 47177 52784 36866 36891 32399 43945 64708 53032 6092 39223 70734 52450 24676 6080 1681.4200000000 116 6080 60 48 1680.8500000000 1682.1500000000 1.3000000000 304 7803 1.0000000000 1 1 1681.4200000000 100.0000000000 48 100 161.6458333333 False False 161 323 161 169 98 140 208 151 105 196 149 152 210 154 208 229 177 199 161 90 205 201 106 147 176 150 117 177 137 156 173 106 216 78 151 129 124 119 174 147 180 206 185 131 135 156 161 175 6081 1690.8500000000 116 6081 49 48 1690.4200000000 1691.1600000000 0.7400000000 309 4612 1.0000000000 2 2 1690.8200000000 100.0000000000 48 100 564.0000000000 False False 277 333 557 1052 521 703 628 670 154 150 653 1083 1025 656 348 789 355 696 724 92 294 414 790 773 445 422 823 580 759 283 1235 310 358 650 731 510 693 509 351 732 257 820 674 160 582 715 368 368 6082 1698.7200000000 116 6082 57 55 1698.2100000000 1699.1600000000 0.9500000000 315 3200 2.5000000000 2 2 1698.7000000000 100.0000000000 55 100 358.4727272727 False False 582 970 620 274 287 393 294 217 425 234 264 197 159 364 153 362 364 232 381 276 156 862 358 252 482 365 339 312 450 332 320 403 345 240 399 402 591 408 463 265 357 353 492 228 261 246 235 297 278 242 393 475 362 447 258 6083 1702.3100000000 116 6083 11 11 1701.9900000000 1702.5000000000 0.5100000000 316 14550 1.0000000000 1 1 1702.3100000000 100.0000000000 11 100 149.4545454545 False False 119 151 127 108 137 83 185 221 123 52 338 6084 1705.1800000000 116 6084 43 41 1704.6500000000 1705.5800000000 0.9300000000 318 13078 1.0000000000 1 2 1705.1200000000 555.5017579303 41 100 656.0975609756 False False 185 99 1652 326 723 716 756 582 1275 1266 617 222 899 265 815 727 78 169 971 967 371 355 1027 596 869 2076 136 323 929 750 379 924 344 668 59 1008 703 508 915 371 279 6085 1707.5900000000 116 6085 52 52 1707.2500000000 1707.8600000000 0.6100000000 319 6495 1.0000000000 1 1 1707.5900000000 100.0000000000 52 100 1232.8653846153 False False 1163 1586 1731 728 690 785 900 1694 1026 1808 1455 2260 1313 941 604 516 694 1482 676 2031 1654 1084 1224 1359 1738 1298 1169 1153 621 1250 742 1058 531 1985 1499 1469 707 633 1481 789 745 1896 1302 1803 2071 846 1202 2103 982 1175 1392 1065 6086 1712.0000000000 116 6086 9 7 1711.7300000000 1712.2500000000 0.5200000000 320 2637 1.0000000000 1 1 1712.0000000000 100.0000000000 7 100 87.7142857142 False False 97 87 101 88 89 93 59 8829a273-5a01-4823-81c7-7063faa276c1 D171803 A171025 101 True False False 1 6087 1716.0000000000 116 6087 48 48 1715.6300000000 1716.2600000000 0.6300000000 322 3594 0.9090909090 3 11 1716.0000000000 417.6306125136 48 100 864.1666666666 False False 878 582 846 1441 775 1017 961 1177 322 300 1183 1454 1418 911 585 1055 720 1142 1013 145 407 623 1050 1293 800 664 1222 1116 972 628 1852 745 614 931 1066 735 1063 753 468 873 379 1034 926 233 863 1093 556 596 6088 1720.5000000000 116 6088 42 39 1720.0600000000 1720.8200000000 0.7600000000 324 3139 5.0000000000 1 1 1720.5000000000 100.0000000000 39 100 112.1538461538 False False 98 74 136 65 107 105 116 170 98 134 120 81 55 103 99 130 242 58 73 224 167 95 122 197 77 116 113 100 117 118 103 135 59 109 61 65 135 105 92 6089 1722.8000000000 116 6089 10 10 1722.2300000000 1723.2300000000 1.0000000000 325 11492 1.0000000000 1 1 1722.8000000000 100.0000000000 10 100 81.7000000000 False False 84 136 53 80 89 99 74 67 53 82 6090 1724.8800000000 116 6090 37 20 1723.6300000000 1725.7600000000 2.1300000000 327 1323 1.3333333333 1 3 1725.3200000000 100.0000000000 20 100 119.4000000000 False False 301 68 70 78 111 125 98 186 138 118 90 185 131 66 135 68 68 139 93 120 6091 1736.6000000000 116 6091 48 48 1736.4200000000 1737.0200000000 0.6000000000 331 11127 1.0000000000 2 2 1736.6100000000 100.0000000000 48 100 483.3750000000 False False 443 406 489 821 416 567 530 664 158 183 608 801 768 502 300 616 400 640 576 145 256 400 613 759 443 355 650 610 526 377 990 453 304 554 550 444 575 377 291 508 200 562 503 196 467 568 297 341 6092 1745.4000000000 116 6092 49 49 1745.0800000000 1745.7300000000 0.6500000000 333 7060 1.0000000000 1 1 1745.4000000000 100.0000000000 49 100 1008.1020408163 False False 687 548 1080 1796 880 1266 1088 58 1194 588 394 1286 1578 1715 1220 671 1367 788 1377 982 855 478 693 1316 1548 1152 688 1468 1373 1302 671 1792 570 748 1392 1266 867 1277 924 680 961 562 974 1041 297 1086 1333 841 679 6093 1756.6700000000 116 6093 49 48 1755.9600000000 1757.1800000000 1.2200000000 337 5605 1.0000000000 2 2 1756.7800000000 100.0000000000 48 100 771.4166666666 False False 811 810 599 1291 675 984 1033 964 246 247 1076 1316 1113 771 357 931 999 1124 745 161 305 644 913 949 685 719 1043 1135 931 631 1490 727 464 821 910 558 976 679 364 984 258 1009 668 419 886 833 240 534 6094 1765.5400000000 116 6094 32 28 1765.1000000000 1765.9000000000 0.8000000000 339 9649 1.0000000000 1 1 1765.5400000000 100.0000000000 28 100 302.4642857142 False False 73 120 167 236 408 459 88 145 899 95 277 647 334 199 132 116 287 654 409 285 215 105 503 312 113 491 606 94 6095 1767.6600000000 116 6095 38 38 1767.2500000000 1768.3200000000 1.0700000000 339 8384 1.0000000000 1 1 1767.6600000000 100.0000000000 38 100 587.6842105263 False False 535 180 664 1575 420 362 603 760 345 1231 866 469 945 489 968 729 513 267 512 401 389 420 1196 636 709 981 430 416 759 327 477 282 442 514 499 238 641 142 6096 1775.2000000000 116 6096 57 48 1774.5900000000 1775.7600000000 1.1700000000 340 12110 1.0000000000 1 1 1775.2000000000 100.0000000000 48 100 251.3541666666 False False 351 157 392 206 276 233 263 435 237 105 320 292 216 149 183 145 301 289 259 455 124 165 233 545 322 254 317 452 137 296 281 260 148 299 237 223 212 306 214 222 151 163 221 70 322 226 166 235 6097 1783.6800000000 116 6097 61 45 1782.7700000000 1784.7700000000 2.0000000000 342 10918 1.0000000000 1 1 1783.6800000000 100.0000000000 45 100 110.0666666666 False False 166 148 95 121 92 67 104 133 129 105 157 111 106 54 133 125 79 178 84 58 196 122 76 128 221 79 130 105 122 90 107 67 106 89 123 105 89 109 70 88 86 117 99 76 108 15f90638-dcf1-4922-afb2-baf5ea308c8c Cinnamic acid, 4-hydroxy-, cis- Acid (Phenylpropanoic) M000587 101 Z- C9H8O3 InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3- ChEBI:17450 C06738 c4333f3e-2651-480f-a88e-d6987eeb0342 Cinnamic acid, 4-hydroxy-, cis- (2TMS) A180006 101 C15H24O3Si2 True False False 1 6098 1789.5200000000 116 6098 53 49 1789.2200000000 1789.8300000000 0.6100000000 345 2692 0.7142857142 14 14 1789.5900000000 100.0000000000 49 100 446.6530612244 False False 168 240 157 468 377 552 474 470 430 581 439 533 526 480 649 523 63 178 419 464 340 733 438 572 348 480 404 523 496 549 217 498 214 665 542 507 427 542 394 634 515 548 396 430 151 499 579 566 488 6099 1800.0700000000 116 6099 7 7 1799.5700000000 1800.3400000000 0.7700000000 347 5034 0.4000000000 5 5 1800.0700000000 100.0000000000 7 100 108.5714285714 False False 68 99 90 138 145 109 111 8f5d336a-442d-434a-9fb0-e400ff74e343 Citric acid Acid (Tricarboxylic) M000069 101 no C6H8O7 InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) 77-92-9 ChEBI:30769 C00158 citrate 5cb91881-3359-4fbb-a8e4-dd2f007f01ba Citric acid (4TMS) A182004 101 C18H40O7Si4 True False False 1 6100 1802.5500000000 116 6100 45 45 1802.2000000000 1803.0900000000 0.8900000000 347 2940 0.8550724637 20 69 1802.5500000000 1180.8294489442 45 100 9821.7555555555 False False 5729 7994 11205 10681 7114 7284 14839 17238 10087 10253 5617 11187 19499 6715 14496 5384 5712 6093 21977 8845 12928 11532 5126 7342 12163 7652 8989 5186 7491 16543 9824 7421 6805 8897 5141 17297 7187 10870 5771 7819 9309 8548 12937 13971 7281 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 6101 1811.5800000000 116 6101 48 48 1811.3300000000 1812.3700000000 1.0400000000 348 162 0.9237288135 16 118 1811.6000000000 3948.6021579073 48 100 31025.1458333333 False False 29593 29843 30902 27674 29703 27705 29350 30200 34133 40041 30020 27346 29776 29177 45859 30066 30128 29445 30133 30254 40614 30664 32500 30114 28005 28042 28353 29841 29198 29133 27462 29668 39590 28724 31714 29741 28661 30708 40199 30018 33448 27841 30087 29956 30241 30747 34873 27717 6102 1815.5200000000 116 6102 36 36 1813.9700000000 1816.2600000000 2.2900000000 348 163 0.8461538461 7 39 1815.5500000000 2892.6258606034 36 100 21958.4722222222 False False 26458 2694 29118 21665 23419 20579 26091 29523 26056 21455 26532 9903 27770 30049 28893 19944 25247 23787 26004 9057 29453 8382 25540 20305 26217 7963 14006 25319 8879 26993 28520 21415 25353 26810 26291 14815 6103 1825.4700000000 116 6103 49 33 1824.2600000000 1826.5100000000 2.2500000000 352 12739 1.0000000000 1 1 1825.4700000000 100.0000000000 33 100 121.6060606060 False False 230 557 222 99 64 103 86 150 69 127 216 108 114 74 81 91 58 235 81 74 123 56 135 79 67 72 56 93 82 145 65 125 76 6104 1830.3100000000 116 6104 27 20 1829.3100000000 1831.6100000000 2.3000000000 352 11456 1.0000000000 1 1 1830.3100000000 100.0000000000 20 100 80.8500000000 False False 82 92 56 70 79 59 121 141 77 78 62 86 91 106 74 65 57 54 67 100 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 6105 1839.9000000000 116 6105 48 48 1839.4900000000 1840.5100000000 1.0200000000 358 1898 0.7540983606 15 61 1839.8300000000 989.4619347932 48 100 3385.5833333333 False False 2637 5571 3264 2771 3799 4403 3567 3444 1389 2890 5295 3777 4203 3555 2894 3577 3436 3728 3649 2876 2714 4140 4038 6139 2944 3165 3434 4022 2786 3391 3416 1962 2388 2793 3435 4370 4008 2553 1736 3699 2083 3540 4421 820 4024 4722 2092 2948 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 6106 1848.4900000000 116 6106 49 48 1848.0400000000 1848.8600000000 0.8200000000 362 2151 0.8630136986 44 73 1848.4500000000 257.3149338035 48 100 800.7291666666 False False 1191 2916 1264 434 421 535 293 626 344 1052 370 133 775 862 757 658 5125 1013 441 570 1236 476 550 582 525 364 668 951 153 1175 366 1038 1275 449 528 626 529 356 1090 594 710 695 317 803 493 683 785 638 76037b46-b962-4873-a9ff-3ff75f8fc503 NA A187005 101 True False False 1 6107 1854.6400000000 116 6107 48 48 1854.4100000000 1855.0300000000 0.6200000000 365 2295 0.6666666666 8 24 1854.6800000000 673.4996895722 48 100 1746.2291666666 False False 1819 3980 1797 1942 1782 1675 1988 2236 1180 937 2484 1825 2075 1491 1188 2337 1116 2395 1980 1024 1088 2555 1718 2091 1865 1860 1700 2073 1605 1703 1983 1929 917 1820 1509 2050 1518 1909 808 2119 662 1945 2178 1715 1689 1589 874 1096 6108 1858.0000000000 116 6108 24 23 1857.5700000000 1858.3900000000 0.8200000000 365 5622 1.0000000000 1 1 1858.0000000000 100.0000000000 23 100 244.3913043478 False False 164 394 155 76 318 68 69 102 2480 109 137 331 120 202 140 101 62 99 75 100 89 152 78 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate c73d2116-b784-42e4-bfbe-ca62456b8adf Dehydroascorbic acid (2MEOX) BP A188008 101 True False False 1 6109 1866.1500000000 116 6109 58 50 1865.6800000000 1866.6700000000 0.9900000000 370 3839 0.7142857142 6 7 1866.2200000000 159.3575308496 50 100 363.6800000000 False False 274 454 392 255 348 514 355 404 82 213 422 501 332 426 369 555 355 416 425 336 425 430 482 370 689 256 337 404 482 248 324 365 175 435 392 292 434 459 381 296 265 86 225 290 305 87 620 585 424 193 6110 1875.3900000000 116 6110 93 48 1874.1800000000 1877.3100000000 3.1300000000 372 8399 1.0000000000 1 1 1875.3900000000 100.0000000000 48 100 581.9583333333 False False 1027 1735 1032 353 439 448 211 426 507 305 534 284 434 328 365 324 3644 1864 264 1252 602 312 286 526 282 222 369 1042 141 861 513 791 629 199 314 447 223 338 473 533 330 386 296 708 352 359 380 244 6111 1883.3000000000 116 6111 33 20 1882.7300000000 1884.1300000000 1.4000000000 373 12088 1.0000000000 1 1 1883.3000000000 100.0000000000 20 100 83.9000000000 False False 111 94 73 113 71 89 85 74 89 71 82 95 94 72 93 69 119 62 61 61 6112 1895.6300000000 116 6112 31 27 1894.6200000000 1896.1000000000 1.4800000000 380 580 0.4444444444 4 9 1895.4400000000 176.0486843589 27 100 126.1851851851 False False 143 252 122 57 64 70 83 78 76 485 265 67 100 83 80 270 103 144 133 82 56 80 117 87 73 162 75 6113 1900.9600000000 116 6113 114 55 1899.5300000000 1902.2900000000 2.7600000000 382 14441 1.0000000000 1 1 1900.9600000000 100.0000000000 55 100 172.6181818181 False False 157 291 140 209 183 152 162 85 155 200 196 181 113 184 170 132 150 112 130 183 191 133 87 161 439 140 190 180 240 195 175 155 175 216 268 190 182 147 170 143 136 185 194 149 237 124 123 90 176 277 107 160 186 115 173 6114 1907.6100000000 116 6114 21 18 1907.0200000000 1908.2800000000 1.2600000000 385 6812 0.7500000000 3 4 1907.9400000000 102.3873347047 18 100 125.3888888888 False False 172 431 190 58 65 64 314 78 73 53 71 51 79 108 210 61 63 116 6115 1912.7900000000 116 6115 49 48 1912.2700000000 1913.0900000000 0.8200000000 386 5309 0.3636363636 6 11 1912.5700000000 539.0547120176 48 100 632.2083333333 False False 225 311 702 611 686 675 572 799 636 752 785 496 645 760 696 1093 542 1045 740 528 751 918 805 570 601 636 764 759 643 162 651 156 758 679 557 598 566 527 730 840 339 619 874 273 622 701 568 380 6116 1916.7900000000 116 6116 11 11 1915.9700000000 1917.0700000000 1.1000000000 387 2761 2.0000000000 1 1 1916.7900000000 100.0000000000 11 100 546.0909090909 False False 545 2701 178 112 103 103 121 984 496 89 575 79a3773a-2d31-4e93-810d-9f040895a4ab NA A194006 101 True False False 1 6117 1929.6500000000 116 6117 49 47 1928.8300000000 1930.0100000000 1.1800000000 391 3215 0.8571428571 17 21 1929.7900000000 178.0904256081 47 100 593.8085106382 False False 448 406 560 684 568 602 457 529 748 578 516 642 778 644 700 532 422 577 975 704 694 748 776 607 531 545 488 616 584 611 374 624 450 826 424 630 454 640 606 494 619 769 178 582 828 539 602 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 6118 1939.9500000000 116 6118 48 48 1939.2600000000 1940.4500000000 1.1900000000 397 1378 0.7956204379 23 137 1939.9200000000 4040.9023641752 48 100 20107.4166666667 False False 23822 32861 18988 16506 19468 19044 26126 27765 11373 7313 21510 20484 28032 15522 5903 34824 18010 32393 32378 37299 6904 34310 12228 21480 23992 31632 13651 32054 16058 22567 16187 21709 6209 13855 17351 25473 15433 27736 5919 31840 4668 19262 20676 19933 21040 12251 4622 16495 6119 1943.7500000000 116 6119 9 8 1943.4600000000 1944.1800000000 0.7200000000 398 11449 1.0000000000 1 1 1943.7500000000 100.0000000000 8 100 97.6250000000 False False 80 88 64 133 136 119 79 82 6120 1945.9900000000 116 6120 11 11 1945.7000000000 1946.6000000000 0.9000000000 399 404 6.0000000000 1 1 1945.9900000000 100.0000000000 11 100 585.7272727272 False False 893 2030 472 71 750 193 66 607 670 69 622 6121 1952.9900000000 116 6121 19 19 1952.4800000000 1953.3300000000 0.8500000000 400 13822 1.0000000000 1 1 1952.9900000000 100.0000000000 19 100 82.5263157894 False False 92 82 65 70 66 61 69 64 79 70 77 92 70 68 71 68 263 69 72 6122 1961.5200000000 116 6122 44 28 1960.5900000000 1962.6900000000 2.1000000000 403 4829 3.0000000000 1 1 1961.5200000000 100.0000000000 28 100 94.0714285714 False False 131 245 154 78 84 167 70 73 63 68 119 66 75 140 59 94 79 73 92 82 101 68 70 83 75 72 78 75 6123 1969.7100000000 116 6123 60 41 1968.3700000000 1971.0100000000 2.6400000000 405 5554 1.0000000000 1 1 1969.7100000000 100.0000000000 41 100 90.7317073170 False False 110 52 79 89 104 94 81 128 74 84 89 111 103 119 87 55 89 89 141 123 99 51 94 90 94 59 101 76 72 106 83 88 81 111 118 113 59 69 87 76 92 6124 1977.2000000000 116 6124 50 48 1976.7900000000 1977.6200000000 0.8300000000 407 129 6.0000000000 6 7 1977.1800000000 113.1831997776 48 100 242.1875000000 False False 202 382 232 240 255 240 236 221 245 276 288 240 302 235 264 291 219 267 234 122 279 295 279 306 217 249 272 253 228 213 203 130 214 217 236 258 222 194 250 285 174 271 270 216 213 268 217 205 6125 1986.7600000000 116 6125 48 48 1986.3200000000 1987.1800000000 0.8600000000 411 709 13.0000000000 1 1 1986.7600000000 100.0000000000 48 100 401.6875000000 False False 490 1037 498 377 333 349 478 590 221 148 410 333 473 255 111 695 539 744 693 831 167 598 211 500 445 587 254 648 267 440 309 435 114 238 308 488 277 493 102 629 94 365 372 405 342 224 85 279 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 6126 1997.3400000000 116 6126 47 47 1996.7200000000 1997.8100000000 1.0900000000 413 453 0.8606557377 57 122 1997.3900000000 501.4955783907 47 100 2115.7872340425 False False 3367 4999 1518 1820 1937 2364 2470 979 1726 2844 1979 2048 1534 1941 2473 4199 2402 2164 917 2118 3409 1934 2734 1534 2134 1757 3052 2095 2208 1814 1948 1919 1322 1669 1962 1549 1706 1989 2458 1011 1675 2588 2853 1958 1532 1435 1398 6127 2014.8000000000 116 6127 65 45 2013.7200000000 2015.9600000000 2.2400000000 419 10722 1.0000000000 1 1 2014.8000000000 100.0000000000 45 100 80.0444444444 False False 64 77 54 76 80 113 91 70 82 117 58 109 105 81 121 66 70 76 84 77 72 66 79 88 84 68 54 80 101 89 69 51 68 65 92 66 83 79 72 100 109 89 80 62 65 6128 2033.0800000000 116 6128 40 27 2032.3000000000 2034.0600000000 1.7600000000 425 14429 1.0000000000 1 1 2033.0800000000 100.0000000000 27 100 125.1111111111 False False 105 152 124 135 80 130 224 130 262 66 114 62 92 274 78 72 76 130 163 80 106 168 93 140 67 152 103 6129 2044.0900000000 116 6129 55 55 2043.6400000000 2044.6300000000 0.9900000000 429 3743 2.0000000000 1 1 2044.0900000000 100.0000000000 55 100 544.2363636363 False False 509 421 530 584 469 555 484 411 536 557 518 607 381 621 388 397 618 475 603 434 618 467 454 445 540 544 484 2177 574 478 531 540 487 476 420 550 535 497 533 545 513 523 617 578 398 584 581 396 539 488 533 594 552 595 449 6130 2061.6700000000 116 6130 41 31 2061.0200000000 2062.3800000000 1.3600000000 435 3243 1.5000000000 1 2 2061.6600000000 240.1992758610 31 100 155.8709677419 False False 175 141 106 94 164 189 290 193 202 80 253 246 84 183 289 72 276 82 89 299 108 158 57 174 93 152 75 74 218 146 70 6131 2070.8200000000 116 6131 48 48 2070.6000000000 2071.1600000000 0.5600000000 438 2804 0.8369565217 21 92 2070.8100000000 828.9437481300 48 100 1873.3958333333 False False 1627 3144 1916 1899 1905 1753 2207 1889 1578 1673 2028 1727 2162 1963 1385 2641 1924 2141 2110 2465 1315 2269 1997 2366 1595 2144 1940 2288 1872 1294 1853 1618 1212 1800 1821 2006 1786 1848 1365 2582 1008 1745 1985 1637 1827 1609 1325 1679 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 6132 2078.5100000000 116 6132 48 48 2078.0200000000 2079.0200000000 1.0000000000 441 3994 0.8066298342 40 181 2078.5000000000 2500.4002078778 48 100 9386.2291666666 False False 5312 11262 5345 8980 9238 9318 12150 10485 9110 8610 8627 9916 12467 10297 7106 13603 5187 12337 12431 13048 7573 12096 8871 11093 11912 10992 9625 14109 9192 6804 8934 4949 7152 7951 10650 10987 10331 9830 7052 12380 5505 9800 9123 5040 8891 9258 5976 9634 12d39077-7a6c-4ba8-9ebb-cfff87cd9770 NA211001 A211001 101 True False False 1 6133 2089.9200000000 116 6133 49 48 2089.4100000000 2090.3400000000 0.9300000000 445 858 0.8275862068 27 29 2090.0000000000 617.6963279174 48 100 371.7500000000 False False 462 961 507 352 307 393 377 409 172 333 398 358 378 381 360 441 614 375 438 249 321 417 337 434 338 327 319 447 304 432 310 459 300 269 324 348 336 253 335 393 263 379 422 263 337 329 296 287 6134 2096.7600000000 116 6134 38 31 2096.0100000000 2097.9500000000 1.9400000000 446 11400 1.0000000000 1 1 2096.7600000000 100.0000000000 31 100 83.0322580645 False False 125 103 83 51 83 101 95 61 80 88 101 79 67 88 97 76 89 82 92 67 85 70 74 59 80 106 77 84 83 87 61 6135 2114.4200000000 116 6135 74 55 2113.1600000000 2115.1900000000 2.0300000000 451 12351 0.6666666666 2 3 2114.5400000000 148.6545181322 55 100 258.6000000000 False False 411 150 419 389 146 358 156 135 307 341 153 164 88 338 157 432 355 151 354 107 186 258 364 109 310 333 300 406 352 147 147 349 353 200 160 347 360 376 339 95 419 318 405 148 71 337 133 106 153 200 136 370 334 362 129 6136 2130.2400000000 116 6136 48 48 2129.8400000000 2130.5800000000 0.7400000000 456 2650 0.8958333333 19 48 2130.2300000000 315.3580492134 48 100 860.2083333333 False False 918 861 903 830 845 929 900 914 824 854 916 885 894 862 750 935 945 907 961 1086 799 1018 883 962 758 848 891 970 881 689 831 887 771 828 777 894 926 900 785 991 550 826 848 733 895 812 716 702 6137 2136.8100000000 116 6137 48 48 2136.2400000000 2137.3200000000 1.0800000000 457 1624 0.9180327868 11 61 2136.8000000000 833.2190716396 48 100 39165.4166666667 False False 41543 25874 38801 41756 39641 40899 40899 39491 40655 39597 40848 43120 39080 39728 41321 33982 37767 38660 37915 34740 40334 37887 40306 37066 40488 38943 39447 38254 39697 35804 41067 43190 38222 41043 43040 42312 42592 41265 41210 36487 27876 40111 36781 38347 43875 40649 38727 38603 6138 2151.5200000000 116 6138 64 48 2150.6300000000 2152.4600000000 1.8300000000 462 4448 1.5000000000 2 2 2151.6300000000 100.0000000000 48 100 201.7708333333 False False 171 378 269 186 163 184 200 170 174 209 170 219 222 185 144 251 209 294 256 266 164 282 206 263 139 226 189 282 194 171 204 216 96 175 189 241 194 197 145 237 121 176 205 129 201 199 155 169 6139 2165.3400000000 116 6139 58 47 2164.3700000000 2166.0500000000 1.6800000000 466 9718 1.0000000000 1 1 2165.3400000000 100.0000000000 47 100 158.3404255319 False False 69 99 227 108 179 153 131 151 155 112 166 215 169 275 192 64 199 156 178 111 106 159 191 153 145 172 220 186 87 253 82 122 312 212 150 184 170 195 140 66 161 124 123 125 225 203 67 6140 2174.3500000000 116 6140 46 33 2173.3900000000 2175.3300000000 1.9400000000 467 8597 1.0000000000 1 1 2174.3500000000 100.0000000000 33 100 80.7272727272 False False 65 109 64 73 86 88 54 79 71 85 87 80 81 102 75 100 69 80 106 103 66 113 66 87 62 71 76 102 92 77 87 57 51 6141 2187.5800000000 116 6141 89 54 2186.5500000000 2188.3900000000 1.8400000000 470 12432 1.0000000000 1 1 2187.5800000000 100.0000000000 54 100 106.8333333333 False False 106 127 89 138 81 102 109 82 84 109 88 129 69 106 187 130 82 119 86 163 205 74 92 139 80 76 124 108 66 78 86 142 90 174 113 79 92 76 94 140 110 112 72 110 116 108 76 87 145 115 165 97 81 61 6142 2200.0000000000 116 6142 70 55 2199.1900000000 2200.8900000000 1.7000000000 475 10793 1.0000000000 1 1 2200.0000000000 100.0000000000 55 100 133.1636363636 False False 139 149 129 151 144 136 161 67 153 71 140 143 84 158 132 74 147 114 135 148 128 146 125 122 147 169 138 146 149 103 94 169 137 165 140 154 155 125 136 161 148 157 130 122 145 114 105 117 130 121 131 132 155 146 87 6143 2216.4100000000 116 6143 49 49 2215.5400000000 2216.8800000000 1.3400000000 477 1362 0.7857142857 12 14 2216.3600000000 130.8161131051 49 100 336.0000000000 False False 280 547 221 354 354 312 399 376 284 314 349 346 379 291 276 404 369 421 397 519 277 466 487 469 336 361 332 448 338 180 293 283 296 312 234 369 328 338 287 448 184 63 329 314 238 331 357 258 316 6144 2223.1800000000 116 6144 50 48 2222.6700000000 2223.6900000000 1.0200000000 478 5099 3.0000000000 1 2 2223.2000000000 114.5151406827 48 100 175.7083333333 False False 155 298 163 185 188 179 209 212 124 148 201 137 198 164 156 232 170 238 156 260 150 213 211 222 159 148 165 233 187 131 192 141 182 161 190 182 174 120 138 201 97 181 151 96 172 157 149 158 6145 2240.5400000000 116 6145 7 7 2240.3000000000 2240.9200000000 0.6200000000 483 3271 2.0000000000 1 2 2240.6400000000 154.3390040417 7 100 783.2857142857 False False 614 746 727 855 941 893 707 4096305e-227b-4c61-950f-5e1837169053 NA A225003 101 True False False 1 6146 2243.2100000000 116 6146 48 48 2242.6000000000 2243.9100000000 1.3100000000 483 3304 0.9158878504 14 107 2243.3900000000 1947.5208069886 48 100 8491.2500000000 False False 7737 15760 10413 7605 7996 7740 8268 10476 6565 10178 8631 7257 7748 7457 9193 12021 11304 9029 10508 10559 9738 12158 8702 8596 5944 9925 8532 7481 7577 6799 7726 6330 7634 8349 7376 8046 7100 8187 8312 10079 5104 5854 7591 6761 8271 8528 8073 6362 6147 2248.2100000000 116 6147 45 44 2247.6100000000 2249.0000000000 1.3900000000 485 10041 1.0000000000 1 1 2248.2100000000 100.0000000000 44 100 594.7272727272 False False 232 488 1019 514 479 625 224 628 426 434 479 1233 818 183 224 200 117 814 1156 944 588 96 771 422 463 284 779 391 1441 303 769 698 1169 368 395 580 347 1607 908 201 307 1112 570 362 6148 2256.3300000000 116 6148 51 37 2255.1800000000 2257.5000000000 2.3200000000 488 8606 0.6666666666 1 3 2255.8000000000 128.8690282351 37 100 88.4324324324 False False 104 169 63 72 85 69 86 83 95 80 80 84 91 92 109 87 74 89 95 91 105 77 98 78 80 86 117 92 84 89 91 70 93 62 98 94 60 6149 2263.0900000000 116 6149 62 48 2261.9500000000 2264.0500000000 2.1000000000 490 5903 1.5000000000 1 2 2263.1400000000 101.9381928945 48 100 123.2500000000 False False 153 182 121 125 106 146 107 201 116 69 109 59 98 185 131 76 143 170 183 158 162 71 122 102 182 120 130 131 182 121 110 126 160 67 109 88 121 109 135 84 142 77 115 132 71 104 129 76 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 6150 2278.2300000000 116 6150 49 49 2277.5600000000 2278.6800000000 1.1200000000 492 1494 0.8173913043 13 115 2278.2100000000 4765.3327679412 49 100 29676.4897959184 False False 25925 28959 31105 29456 31233 30345 32892 33375 29055 29778 34395 30445 32817 31014 27956 32497 31534 33793 33554 33239 27637 35531 31107 34811 28226 32724 32917 33867 30741 23316 31159 25051 26064 31574 30072 32231 31179 30484 26249 34626 19250 71 29406 32316 21622 32027 31530 26007 28986 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 6151 2283.7500000000 116 6151 47 47 2283.2800000000 2284.3100000000 1.0300000000 493 2494 0.6338028169 26 71 2283.7700000000 670.7102173330 47 100 2018.4680851063 False False 1561 1561 2039 2069 1950 2490 2140 1942 2021 2165 1965 2050 1859 1589 2866 1822 2395 2318 2882 1715 2615 1904 2635 1826 2419 2184 2348 2152 1242 2101 1157 1796 2002 1932 2217 2236 1836 1633 2792 1094 1771 2224 1336 2288 2203 1666 1860 6152 2288.1400000000 116 6152 7 7 2288.0200000000 2288.3900000000 0.3700000000 495 13479 1.0000000000 1 1 2288.1400000000 100.0000000000 7 100 297.1428571428 False False 311 365 108 211 585 217 283 6153 2289.1800000000 116 6153 10 10 2288.7900000000 2289.7100000000 0.9200000000 496 7177 1.0000000000 1 1 2289.1800000000 100.0000000000 10 100 235.0000000000 False False 274 71 167 336 58 163 73 61 763 384 6154 2293.6300000000 116 6154 47 42 2292.7500000000 2294.4600000000 1.7100000000 499 5526 1.0000000000 1 1 2293.6300000000 100.0000000000 42 100 205.7380952380 False False 105 333 200 224 154 259 261 156 254 292 80 258 65 278 232 237 356 75 266 173 174 206 315 150 274 153 182 159 55 221 262 289 235 170 268 139 142 203 153 209 175 249 6155 2300.9400000000 116 6155 46 35 2299.7600000000 2302.1900000000 2.4300000000 500 9413 1.0000000000 1 2 2300.8100000000 244.2301927623 35 100 123.7142857142 False False 149 129 71 122 129 164 150 178 162 147 116 140 115 224 58 54 106 73 103 87 135 173 194 103 128 81 231 137 64 82 80 74 111 166 94 6156 2305.2000000000 116 6156 9 8 2305.0600000000 2305.6100000000 0.5500000000 501 4643 0.6666666666 3 3 2305.2000000000 100.0000000000 8 100 138.7500000000 False False 93 70 251 56 264 245 56 75 6157 2320.0800000000 116 6157 16 14 2319.6100000000 2320.6900000000 1.0800000000 504 13169 1.0000000000 1 1 2320.0800000000 100.0000000000 14 100 70.0000000000 False False 87 52 62 81 71 60 57 86 75 58 83 76 80 52 6158 2326.4800000000 116 6158 56 46 2325.4300000000 2327.1600000000 1.7300000000 505 1 0.2857142857 1 35 2326.5300000000 688.9515125075 46 100 317.2391304347 False False 473 330 122 167 378 177 68 981 539 380 221 1019 139 574 78 437 186 166 827 88 151 212 269 306 225 747 191 458 94 382 243 922 176 174 144 174 137 85 102 293 412 154 210 776 128 78 6159 2342.6800000000 116 6159 59 44 2341.6500000000 2343.5700000000 1.9200000000 512 10483 1.0000000000 1 1 2342.6800000000 100.0000000000 44 100 118.4090909090 False False 85 190 72 88 107 130 84 96 163 142 72 130 138 62 132 110 106 116 102 122 170 127 100 107 180 108 147 149 120 104 76 79 151 132 108 138 165 99 122 139 89 81 130 142 bdba1211-1afe-4cf4-8ed6-509bff3a2b57 NA A237001 101 True False False 1 6160 2352.0300000000 116 6160 49 49 2351.6700000000 2352.3400000000 0.6700000000 514 3635 0.7884615384 18 52 2352.0200000000 638.6776885263 49 100 1673.6734693877 False False 2736 5643 5137 1165 1602 1135 1555 1379 1436 1289 1882 108 1206 1161 1295 906 1594 4561 1506 1603 1826 1544 1895 1638 2082 926 1567 1463 1604 893 2343 1252 2636 1435 940 1163 1223 1373 1143 1478 1481 845 1682 1412 2557 994 1580 1152 984 6161 2374.7600000000 116 6161 13 12 2373.9500000000 2375.2000000000 1.2500000000 519 7610 1.0000000000 1 2 2375.2100000000 100.0000000000 12 100 83.5833333333 False False 119 97 55 64 73 170 71 95 64 66 61 68 6162 2381.3700000000 116 6162 15 12 2380.4500000000 2382.0300000000 1.5800000000 521 9080 1.0000000000 1 1 2381.3700000000 100.0000000000 12 100 67.5833333333 False False 83 57 64 65 62 74 71 74 72 74 57 58 6163 2401.1300000000 116 6163 54 48 2400.3300000000 2401.9100000000 1.5800000000 525 3539 2.0000000000 1 1 2401.1300000000 100.0000000000 48 100 218.4583333333 False False 170 485 306 135 227 210 227 254 140 149 214 182 263 193 119 336 276 450 307 272 113 332 140 271 213 276 193 301 199 252 121 223 119 216 169 214 187 252 114 269 115 236 239 225 136 205 91 150 6164 2470.3700000000 116 6164 28 24 2469.4600000000 2471.2600000000 1.8000000000 543 13980 1.0000000000 1 1 2470.3700000000 100.0000000000 24 100 74.3333333333 False False 102 77 62 65 65 92 77 66 96 76 71 82 76 90 65 62 65 77 91 71 68 58 64 66 6165 2548.0200000000 116 6165 46 39 2547.3700000000 2548.7600000000 1.3900000000 555 15301 1.0000000000 1 1 2548.0200000000 100.0000000000 39 100 139.8974358974 False False 112 92 188 127 173 90 176 132 143 114 141 149 199 201 143 75 184 234 124 94 105 127 153 156 124 98 176 157 151 96 119 131 167 87 123 161 149 195 90 6166 2553.0400000000 116 6166 12 8 2552.4100000000 2553.8400000000 1.4300000000 556 5514 0.2500000000 7 8 2552.8600000000 113.6719454918 8 100 114.2500000000 False False 90 257 80 126 61 93 102 105 6167 2564.6400000000 116 6167 53 39 2563.8400000000 2565.6500000000 1.8100000000 559 12683 1.0000000000 1 1 2564.6400000000 100.0000000000 39 100 89.3076923076 False False 102 144 109 78 85 66 106 61 74 76 101 65 95 78 106 85 75 91 75 61 66 102 94 103 111 85 117 112 83 73 102 92 95 66 102 86 64 95 102 a3b49fa6-c8fd-43f1-a601-41f153b3442b D260482 A260006 101 True False False 1 6168 2601.9600000000 116 6168 54 54 2601.5200000000 2602.3300000000 0.8100000000 566 4605 1.0000000000 1 4 2601.9000000000 229.9334867704 54 100 1611.4629629629 False False 1856 1772 1862 1486 1854 1361 923 1880 1896 1505 1244 840 1774 1312 1918 1787 1364 2195 1454 1277 1828 1890 1278 1762 1774 1683 1962 1926 1205 1234 1753 1817 1402 1518 1765 1922 1852 2097 1502 1781 1961 1929 1484 1220 2043 1146 1045 1384 1394 1389 1746 1908 1696 1163 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 6169 2616.6200000000 116 6169 48 48 2615.9800000000 2617.0900000000 1.1100000000 569 1103 0.9310344827 37 87 2616.6300000000 1412.9517461115 48 100 10256.9791666667 False False 9910 8999 10233 9164 10636 10369 9583 9959 11504 12195 9157 83 10813 10088 11354 13354 9782 9864 10039 9584 9938 12218 10060 11931 9878 9175 9414 11030 10247 12245 9394 9753 10548 13211 10893 9204 10035 10265 9803 11584 9667 9504 10692 10014 10867 10787 13021 10287 6170 2620.2100000000 116 6170 25 25 2619.1700000000 2620.8800000000 1.7100000000 569 1160 1.2000000000 2 5 2619.9400000000 578.7750706424 25 100 7324.1600000000 False False 1422 8092 6251 5705 8438 9810 7858 6403 7755 11808 10389 8944 6156 9598 3808 11738 7000 2536 4941 9039 6447 5611 6044 11634 5677 6171 2621.7000000000 116 6171 17 17 2621.3400000000 2622.4700000000 1.1300000000 569 1312 26.0000000000 1 1 2621.7000000000 100.0000000000 17 100 8833.1764705882 False False 9511 9374 9290 8847 1345 9279 9304 9698 9148 10209 8042 7838 8998 9366 10726 9682 9507 6172 2626.7900000000 116 6172 48 41 2626.1300000000 2627.4100000000 1.2800000000 571 13346 1.0000000000 1 1 2626.7900000000 100.0000000000 41 100 573.8780487804 False False 14132 105 192 430 119 415 152 444 335 310 106 159 388 122 325 115 80 414 380 230 143 157 250 386 249 84 364 236 170 157 139 145 306 182 240 103 236 428 228 227 146 6173 2648.8800000000 116 6173 45 31 2648.1200000000 2650.7100000000 2.5900000000 578 14664 1.0000000000 1 1 2648.8800000000 100.0000000000 31 100 86.5161290322 False False 86 63 71 86 87 94 97 86 118 55 105 79 100 98 81 72 107 72 86 66 82 85 109 53 95 93 70 89 105 124 68 6174 2657.3000000000 116 6174 63 47 2656.2500000000 2658.1500000000 1.9000000000 580 3415 2.6666666666 1 3 2657.3000000000 114.8515812484 47 100 171.6595744680 False False 209 259 200 116 181 214 235 172 123 144 157 184 177 108 174 150 240 209 174 250 162 179 151 184 133 191 118 181 122 217 223 171 159 105 116 184 109 198 115 168 172 152 180 241 148 185 128 6175 2684.6600000000 116 6175 63 46 2683.5200000000 2685.3200000000 1.8000000000 588 12016 0.6666666666 2 3 2684.6600000000 252.0130275916 46 100 150.7391304347 False False 168 206 174 77 163 202 191 117 123 142 150 180 195 125 193 158 205 188 188 217 96 180 101 174 110 186 130 149 110 169 141 178 135 118 155 56 198 123 143 120 99 111 229 98 171 92 c18516d2-27c6-4a2d-b6ae-02a6d90e5610 D270080 A270009 101 True False False 1 6176 2697.6400000000 116 6176 50 45 2696.7900000000 2698.6400000000 1.8500000000 593 4862 0.3076923076 8 13 2697.6800000000 112.3484785253 45 100 185.9555555555 False False 66 108 156 162 174 206 265 128 244 214 169 193 173 165 277 73 281 278 196 153 304 137 165 163 162 215 296 134 113 154 238 197 168 212 197 236 247 224 99 107 162 231 161 208 157 6177 2705.5300000000 116 6177 15 10 2704.3700000000 2706.5300000000 2.1600000000 594 9264 1.0000000000 1 1 2705.5300000000 100.0000000000 10 100 82.8000000000 False False 57 173 87 81 80 61 85 72 71 61 6178 2719.9300000000 116 6178 49 48 2719.0900000000 2720.5200000000 1.4300000000 598 989 8.5000000000 2 2 2719.8800000000 100.0000000000 48 100 279.6041666666 False False 213 343 156 304 270 356 358 377 293 276 349 304 342 310 170 364 148 287 290 357 249 321 293 346 362 270 264 287 222 261 235 160 227 221 240 320 327 261 203 349 170 347 322 161 343 257 234 302 6179 2731.1500000000 116 6179 49 45 2730.6100000000 2732.0700000000 1.4600000000 600 2465 0.3333333333 9 15 2731.2500000000 311.8483110702 45 100 206.3111111111 False False 241 486 228 175 212 161 216 276 121 72 237 182 269 153 87 341 251 304 319 236 60 361 143 130 256 273 127 136 166 265 170 285 95 159 123 241 146 216 258 187 302 193 190 114 121 6180 2738.1000000000 116 6180 51 47 2736.3900000000 2738.7800000000 2.3900000000 601 15200 1.0000000000 1 1 2738.1000000000 100.0000000000 47 100 598.6595744680 False False 928 1997 574 586 330 548 824 853 261 167 689 672 858 244 263 795 1052 287 755 703 283 436 378 1006 476 569 408 938 370 772 618 997 339 370 339 937 643 855 526 101 624 520 649 514 528 272 283 5b46dd57-1d7a-4dcc-8c71-e769d018aa44 D278931 A278013 101 True False False 1 6181 2786.2500000000 116 6181 55 55 2785.9900000000 2786.6800000000 0.6900000000 615 609 0.8571428571 1 7 2786.3400000000 401.8258686156 55 100 3372.9272727272 False False 3745 2336 3917 3714 2959 3799 2811 1731 3954 4426 3361 3091 1656 3632 2517 3629 3769 2772 5143 2635 2576 3890 3801 3230 4113 3703 3509 3759 3904 3098 3026 3993 3772 3050 3183 3836 3254 3772 4423 2993 3299 3888 4255 3186 2712 4429 2365 1914 2626 2760 2553 3999 4461 3991 2591 6182 2798.8400000000 116 6182 55 55 2798.2100000000 2799.2900000000 1.0800000000 617 434 19.0000000000 1 1 2798.8400000000 100.0000000000 55 100 1987.1454545454 False False 1661 1299 2202 1968 1643 1965 1776 440 2527 2559 1684 1996 787 3521 312 2402 3304 879 3809 1109 1695 2567 2148 1907 2740 2649 3156 2131 3269 1412 886 2181 3009 1898 831 2950 2063 2567 1570 1404 2253 2159 2406 1937 1621 1848 1799 347 1520 1661 624 3677 3421 2199 945 6183 2816.8900000000 116 6183 9 9 2816.4800000000 2817.1000000000 0.6200000000 620 3289 0.6666666666 2 6 2817.5600000000 102.8662429971 9 100 107.1111111111 False False 61 184 108 129 122 55 76 76 153 6184 2817.4500000000 116 6184 13 13 2817.4200000000 2817.8600000000 0.4400000000 620 3288 2.0000000000 1 1 2817.4500000000 100.0000000000 13 100 112.7692307692 False False 117 59 120 75 153 125 107 157 79 109 107 108 150 6185 2825.8200000000 116 6185 26 20 2824.8700000000 2826.8000000000 1.9300000000 625 5611 0.2000000000 6 10 2826.1500000000 124.4371143053 20 100 80.2500000000 False False 80 63 73 76 80 65 106 125 76 53 75 95 81 83 60 73 96 83 76 86 6186 2827.4600000000 116 6186 8 7 2827.3100000000 2828.0900000000 0.7800000000 626 6899 1.0000000000 1 1 2827.4600000000 100.0000000000 7 100 78.0000000000 False False 69 104 101 64 65 80 63 6187 2846.3800000000 116 6187 32 22 2844.8400000000 2847.8700000000 3.0300000000 630 13678 1.0000000000 1 1 2846.3800000000 100.0000000000 22 100 118.0454545454 False False 64 93 241 213 96 73 117 146 158 75 60 76 112 65 110 95 83 204 65 107 99 245 6188 2883.3000000000 116 6188 19 16 2882.3300000000 2884.3500000000 2.0200000000 641 14538 1.0000000000 1 2 2883.0700000000 100.0000000000 16 100 74.3750000000 False False 61 93 92 82 73 56 58 104 116 72 73 65 63 61 68 53 6189 2904.1400000000 116 6189 9 9 2903.8600000000 2904.4900000000 0.6300000000 644 10697 1.0000000000 1 1 2904.1400000000 100.0000000000 9 100 64.4444444444 False False 57 61 65 59 61 71 61 73 72 6190 2932.1100000000 116 6190 54 48 2931.1400000000 2933.0800000000 1.9400000000 649 12202 1.0000000000 1 1 2932.1100000000 100.0000000000 48 100 252.0625000000 False False 245 357 485 95 195 237 253 406 155 233 213 213 142 156 440 247 362 358 206 329 241 328 234 434 170 241 215 363 153 227 234 174 229 298 212 261 239 346 294 225 121 179 198 131 241 260 347 177 6191 2960.0600000000 116 6191 12 11 2959.4800000000 2960.7800000000 1.3000000000 654 8179 1.0000000000 2 2 2960.0400000000 100.0000000000 11 100 60.6363636363 False False 55 54 68 54 60 61 55 68 69 55 68 6192 3071.9800000000 116 6192 51 47 3071.1700000000 3072.9200000000 1.7500000000 670 2142 3.0000000000 1 1 3071.9800000000 100.0000000000 47 100 258.5531914893 False False 258 589 392 176 211 271 244 350 213 202 263 210 244 242 299 206 436 322 224 248 208 290 164 457 173 169 235 260 173 324 247 310 235 322 216 199 263 253 215 185 173 241 222 281 335 239 163 6193 3323.8200000000 116 6193 58 47 3322.8900000000 3324.8600000000 1.9700000000 754 2911 0.3333333333 1 9 3323.7600000000 288.0991686082 47 100 188.5106382978 False False 179 276 352 176 159 214 178 332 107 123 196 176 159 97 321 187 261 259 203 344 144 201 107 153 76 144 197 160 100 96 157 198 189 236 114 225 151 332 116 130 159 118 107 372 239 235 105 6194 956.3500000000 117 6194 31 31 955.3300000000 957.0500000000 1.7200000000 1 4816 6.0000000000 1 1 956.3500000000 100.0000000000 31 100 367.0967741935 False False 393 156 106 466 161 465 503 551 232 331 52 491 462 514 371 396 485 333 398 471 431 170 89 497 439 460 333 270 504 358 492 6195 958.5200000000 117 6195 11 11 958.1400000000 958.9000000000 0.7600000000 3 5811 0.8571428571 10 14 958.3600000000 123.4294707927 11 100 355.1818181818 False False 375 109 379 417 442 318 352 441 302 391 381 6196 960.4400000000 117 6196 29 24 959.6500000000 960.8500000000 1.2000000000 3 14273 1.0000000000 1 1 960.4400000000 100.0000000000 24 100 133.7500000000 False False 495 339 89 105 176 85 75 143 138 62 73 89 85 62 72 145 113 88 91 363 68 83 77 94 6197 969.3600000000 117 6197 7 7 969.0900000000 969.5100000000 0.4200000000 8 12647 1.0000000000 1 1 969.3600000000 100.0000000000 7 100 838.8571428571 False False 867 811 381 865 1394 613 941 6198 970.9500000000 117 6198 51 49 969.8300000000 971.9100000000 2.0800000000 8 8603 1.0000000000 1 1 970.9500000000 100.0000000000 49 100 966.1632653061 False False 1070 1504 919 1592 57 1038 493 928 822 1087 862 99 1134 1329 1217 1538 919 1070 2016 124 640 65 4335 789 842 851 691 154 898 1284 1328 1137 1327 1950 655 942 117 1009 882 568 1102 767 383 239 1174 1334 713 801 547 6199 974.3400000000 117 6199 30 27 973.6400000000 975.1200000000 1.4800000000 9 10196 1.0000000000 1 1 974.3400000000 100.0000000000 27 100 84.4074074074 False False 84 98 74 69 88 60 105 58 82 145 95 97 92 60 94 55 81 69 87 76 90 84 85 97 72 63 119 6200 977.7600000000 117 6200 97 52 976.2200000000 978.7900000000 2.5700000000 9 5949 1.0000000000 1 1 977.7600000000 100.0000000000 52 100 119.8461538461 False False 78 130 142 112 83 52 129 112 118 161 72 130 67 115 138 129 119 81 164 113 98 97 269 175 96 190 98 108 123 128 186 144 66 120 124 123 122 132 109 121 114 155 120 88 113 66 69 156 139 125 142 71 6201 984.3600000000 117 6201 9 9 983.6000000000 984.6300000000 1.0300000000 9 6996 1.0000000000 1 1 984.3600000000 100.0000000000 9 100 68.7777777777 False False 83 57 77 91 55 60 78 64 54 6202 988.4400000000 117 6202 54 54 988.3000000000 989.2500000000 0.9500000000 11 5115 1.0000000000 1 10 988.4700000000 4516.7634121602 54 100 11926.6851851852 False False 15294 17151 7272 19115 9858 9395 6885 4908 12058 10776 8333 15238 5968 14905 17890 16756 9544 12892 11388 21186 15538 11040 12828 9691 18301 19278 18996 10884 7239 6898 15068 17314 15320 10096 11488 15502 8633 9430 12171 14509 14053 10100 10016 15072 8198 6607 4103 6406 5824 17443 10793 12803 10546 5041 6203 999.3600000000 117 6203 49 43 997.7600000000 1000.7500000000 2.9900000000 17 14931 1.0000000000 1 1 999.3600000000 100.0000000000 43 100 137.6511627906 False False 82 119 150 92 89 166 185 204 63 127 157 269 53 59 62 110 87 356 85 166 124 82 102 239 123 159 101 70 148 183 142 89 100 87 404 128 195 53 137 87 95 312 78 6204 1015.0700000000 117 6204 43 41 1013.9200000000 1015.9000000000 1.9800000000 24 11106 1.0000000000 1 1 1015.0700000000 100.0000000000 41 100 510.0487804878 False False 625 66 933 385 297 788 64 221 518 334 654 87 569 223 767 919 80 899 750 818 865 723 160 929 965 87 436 211 895 84 781 762 793 78 181 407 305 640 721 738 154 6205 1016.6400000000 117 6205 24 23 1016.2200000000 1017.1600000000 0.9400000000 24 11983 1.0000000000 1 1 1016.6400000000 100.0000000000 23 100 497.1304347826 False False 953 235 328 586 421 722 204 889 952 336 651 786 161 105 822 563 905 323 294 234 251 366 347 6206 1025.1600000000 117 6206 56 52 1024.8500000000 1026.1400000000 1.2900000000 27 7935 1.0000000000 1 1 1025.1600000000 100.0000000000 52 100 141.2884615384 False False 208 267 132 109 126 109 78 98 116 76 77 151 77 107 91 108 112 94 83 1532 159 144 136 121 140 75 142 110 110 126 160 113 126 108 97 67 119 133 107 92 91 118 151 75 114 91 59 121 119 79 112 81 6207 1030.4600000000 117 6207 55 55 1030.1000000000 1031.3800000000 1.2800000000 29 1782 0.8636363636 16 22 1030.4300000000 182.7005343593 55 100 494.8000000000 False False 586 608 203 838 522 251 356 797 291 210 420 641 685 614 807 762 439 564 296 333 1036 329 344 477 123 816 758 814 199 555 402 761 525 666 426 292 697 306 173 499 462 453 154 446 685 131 813 732 453 305 799 142 390 272 556 6208 1044.4200000000 117 6208 56 55 1043.9900000000 1044.9200000000 0.9300000000 33 4890 1.0000000000 1 1 1044.4200000000 100.0000000000 55 100 980.1272727272 False False 1006 537 1074 1111 545 860 435 558 936 1640 893 683 632 1032 585 935 697 746 1627 372 1860 950 1018 612 2003 1046 848 1739 966 825 616 1210 1022 742 773 1547 783 1613 1535 786 1119 927 1350 895 767 2200 719 342 443 570 908 1455 832 1215 767 6209 1047.8600000000 117 6209 56 53 1047.2000000000 1049.1300000000 1.9300000000 35 13866 1.0000000000 1 1 1047.8600000000 100.0000000000 53 100 491.8867924528 False False 401 198 449 199 168 338 415 362 244 729 268 344 482 363 266 685 158 549 1631 419 312 705 713 322 509 863 405 736 601 366 477 763 991 299 526 195 550 633 501 283 553 735 758 151 491 427 400 516 1153 414 257 213 584 6210 1054.6000000000 117 6210 10 10 1053.9100000000 1055.3900000000 1.4800000000 38 15026 1.0000000000 1 1 1054.6000000000 100.0000000000 10 100 84.3000000000 False False 70 93 77 55 120 86 91 111 69 71 6211 1057.8300000000 117 6211 29 27 1056.5800000000 1058.8100000000 2.2300000000 38 11491 1.0000000000 1 1 1057.8300000000 100.0000000000 27 100 84.1481481481 False False 80 97 59 64 103 144 101 59 82 99 84 71 74 80 54 74 61 63 77 82 67 62 202 77 94 101 61 6212 1066.0100000000 117 6212 55 54 1065.5700000000 1066.8400000000 1.2700000000 41 12728 1.0000000000 1 1 1066.0100000000 100.0000000000 54 100 496.5925925925 False False 510 787 946 348 472 938 828 294 371 271 799 501 203 555 449 345 886 520 71 629 516 470 373 517 349 157 428 288 413 478 642 341 438 544 484 926 866 834 276 392 386 321 366 531 446 303 449 716 771 635 344 328 102 663 6213 1079.2800000000 117 6213 8 8 1078.8600000000 1079.4500000000 0.5900000000 46 8365 1.0000000000 1 1 1079.2800000000 100.0000000000 8 100 73.7500000000 False False 70 60 85 88 70 65 95 57 6214 1080.3200000000 117 6214 20 14 1079.8400000000 1081.1100000000 1.2700000000 46 9647 1.0000000000 1 1 1080.3200000000 100.0000000000 14 100 86.0714285714 False False 128 70 70 93 76 101 77 81 80 75 101 87 101 65 6215 1084.7200000000 117 6215 45 44 1084.2800000000 1085.8600000000 1.5800000000 48 5689 1.0000000000 1 2 1084.7000000000 1135.2833802998 44 100 856.1818181818 False False 993 384 510 716 1550 1130 888 1304 1067 463 1025 1269 780 710 332 2544 1017 317 757 672 612 721 551 348 635 1175 406 464 794 888 2033 574 461 644 618 623 397 674 3176 690 878 823 695 364 6216 1087.2600000000 117 6216 74 54 1086.7100000000 1090.0500000000 3.3400000000 48 7046 1.0000000000 1 1 1087.2600000000 100.0000000000 54 100 1732.5370370370 False False 556 1591 2805 1295 1260 2564 1822 1195 1532 1365 1950 840 906 1835 53 1639 4641 863 2997 3866 353 456 3957 429 2720 1424 437 1387 2474 801 2047 1072 2178 798 363 4524 1736 4581 1601 685 1152 1896 496 1536 676 397 2078 4766 2767 642 1023 1900 2509 2121 6217 1090.9200000000 117 6217 37 37 1090.4300000000 1091.9700000000 1.5400000000 50 13240 1.0000000000 1 1 1090.9200000000 100.0000000000 37 100 1030.5405405405 False False 496 133 1769 980 623 113 1398 226 635 1369 2046 665 2428 832 892 1420 881 1158 1969 1344 120 1302 1624 1148 556 78 1340 1442 834 1413 679 1810 894 522 658 781 1552 6218 1104.2700000000 117 6218 57 55 1103.8400000000 1105.0400000000 1.2000000000 56 4485 13.0000000000 1 1 1104.2700000000 100.0000000000 55 100 780.9454545454 False False 355 244 605 383 392 364 344 3568 560 1761 1524 506 2745 101 3816 338 62 293 299 209 2622 343 311 382 1657 356 135 149 563 342 370 250 245 575 404 230 553 351 1449 367 193 395 297 1332 337 1935 1086 2972 265 178 1573 230 147 1473 416 6219 1113.0200000000 117 6219 7 7 1112.5700000000 1113.3800000000 0.8100000000 60 10881 1.0000000000 1 1 1113.0200000000 100.0000000000 7 100 111.4285714285 False False 58 173 76 106 99 216 52 6220 1117.5900000000 117 6220 65 40 1116.0200000000 1119.4600000000 3.4400000000 63 12057 1.0000000000 1 1 1117.5900000000 100.0000000000 40 100 149.9750000000 False False 387 96 100 101 92 215 91 161 99 101 205 102 73 753 74 171 108 62 71 98 111 211 79 104 219 89 79 79 80 190 56 552 154 71 77 160 129 93 239 67 6221 1128.0200000000 117 6221 17 14 1127.3800000000 1128.7000000000 1.3200000000 69 7679 1.0000000000 1 1 1128.0200000000 100.0000000000 14 100 85.2857142857 False False 57 83 63 88 133 144 57 113 75 112 55 62 83 69 0f3d1985-dba7-4525-92f5-cef822a2a08f NA114002 (classified unknown) A114002 101 True False False 1 6222 1131.1600000000 117 6222 54 54 1130.3000000000 1132.1800000000 1.8800000000 70 1857 0.6785714285 12 28 1131.1400000000 12138.8662675937 54 100 3789.9074074074 False False 547 6879 1063 1411 9290 5077 4030 401 3516 18071 3502 2751 6571 3253 4606 9636 2270 1628 8609 1944 190 63 978 702 1778 170 2662 1295 839 10517 1607 226 2308 2410 6588 10675 1441 4517 1460 539 1829 2129 2211 478 7575 4178 4817 7197 11531 1524 3177 2696 1125 8168 6223 1141.3500000000 117 6223 44 40 1140.3000000000 1142.2000000000 1.9000000000 71 4325 1.0000000000 1 1 1141.3500000000 100.0000000000 40 100 122.1250000000 False False 87 97 95 142 106 107 117 126 154 129 105 115 156 122 195 145 125 147 159 82 201 111 109 150 115 114 63 119 190 175 54 139 151 76 100 97 113 132 93 72 6224 1145.8200000000 117 6224 54 53 1145.0800000000 1146.3500000000 1.2700000000 72 4664 10.0000000000 1 1 1145.8200000000 100.0000000000 53 100 783.7358490566 False False 489 1222 540 1031 935 722 802 125 768 77 425 1035 827 175 785 806 1161 1091 908 323 431 922 1079 701 1061 894 961 708 1045 937 980 860 1028 716 818 623 712 922 1109 704 801 832 1099 1096 922 78 727 685 696 740 728 889 787 6225 1155.1300000000 117 6225 40 31 1154.2500000000 1156.0900000000 1.8400000000 75 15105 1.0000000000 1 1 1155.1300000000 100.0000000000 31 100 81.3548387096 False False 120 59 59 58 113 82 82 72 99 65 89 93 87 62 80 81 73 69 97 90 170 71 69 101 60 78 62 71 66 87 57 6226 1162.0700000000 117 6226 58 54 1161.2100000000 1162.8000000000 1.5900000000 78 11291 1.0000000000 1 1 1162.0700000000 100.0000000000 54 100 228.9259259259 False False 221 139 290 276 104 156 207 167 90 281 383 107 237 135 245 140 282 269 201 166 245 268 229 296 347 272 280 240 286 182 257 274 345 252 180 140 143 435 324 208 212 187 268 293 126 369 205 184 147 273 156 184 268 191 6227 1168.2200000000 117 6227 22 18 1167.6200000000 1169.1900000000 1.5700000000 80 12821 1.0000000000 1 1 1168.2200000000 100.0000000000 18 100 85.2777777777 False False 77 79 88 104 58 70 96 107 66 139 105 71 83 73 79 68 80 92 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline 9605bd7c-d569-4828-ad7f-6ed100146953 Proline (1TMS) A117006 101 C8H17NO2Si True False False 1 6228 1178.6000000000 117 6228 40 40 1178.0400000000 1179.3700000000 1.3300000000 86 3774 0.8275862068 14 29 1178.6000000000 290.0561693106 40 100 2136.3500000000 False False 3808 2172 1691 1837 716 1374 3158 450 1729 954 987 620 2489 4696 5157 3445 6349 4536 471 2526 1937 3110 580 4187 638 2290 1205 2709 386 868 2878 1048 3423 3132 964 927 3448 1408 452 699 6229 1180.2400000000 117 6229 8 7 1179.9800000000 1180.6400000000 0.6600000000 87 10162 1.0000000000 1 1 1180.2400000000 100.0000000000 7 100 968.5714285714 False False 6312 63 72 125 81 72 55 6230 1186.7100000000 117 6230 13 12 1186.3600000000 1187.0900000000 0.7300000000 88 5443 1.0000000000 1 1 1186.7100000000 100.0000000000 12 100 81.5833333333 False False 127 111 53 70 88 80 74 73 83 73 81 66 6231 1190.0900000000 117 6231 31 25 1189.2000000000 1190.5700000000 1.3700000000 89 7163 1.0000000000 1 1 1190.0900000000 100.0000000000 25 100 164.7200000000 False False 55 327 123 246 226 60 191 193 65 369 235 76 184 62 167 263 290 92 108 65 193 224 73 72 159 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 6232 1196.8200000000 117 6232 43 43 1196.2300000000 1197.4000000000 1.1700000000 91 3758 0.6923076923 8 26 1196.7900000000 1161.0153677607 43 100 2845.3488372093 False False 65 1426 1252 2641 1259 1134 3595 6270 761 1503 1453 4199 13586 1643 1787 1062 1639 5357 1236 3405 1292 1315 1587 4509 1681 3064 1547 5314 9200 3145 1122 2652 1243 6543 1207 3655 842 1156 91 2416 4315 7149 2032 6233 1204.8400000000 117 6233 58 54 1204.4200000000 1205.3400000000 0.9200000000 95 5221 6.0000000000 1 1 1204.8400000000 100.0000000000 54 100 327.5925925925 False False 469 453 178 621 272 76 408 224 127 258 390 355 493 574 613 72 333 188 82 722 279 258 371 161 602 632 579 181 279 140 532 399 446 295 316 629 175 136 307 323 303 154 247 431 91 377 420 170 89 591 112 270 197 290 6234 1223.3600000000 117 6234 52 51 1222.6000000000 1224.0500000000 1.4500000000 103 10785 1.0000000000 1 1 1223.3600000000 100.0000000000 51 100 352.7254901960 False False 230 287 225 286 296 256 356 113 341 744 122 314 310 192 393 991 202 346 389 254 397 815 287 455 424 274 246 464 371 360 260 201 169 613 469 331 305 306 272 852 326 137 557 67 229 239 192 333 423 675 293 6235 1226.8400000000 117 6235 15 9 1226.2200000000 1227.7800000000 1.5600000000 104 9203 1.0000000000 1 2 1226.6600000000 100.0000000000 9 100 137.7777777777 False False 131 65 119 67 257 131 141 126 203 6236 1229.0600000000 117 6236 40 37 1228.2900000000 1229.8600000000 1.5700000000 105 8258 1.0000000000 1 1 1229.0600000000 100.0000000000 37 100 136.2972972972 False False 134 195 116 93 101 104 199 100 134 157 161 291 128 177 180 127 167 251 87 126 267 85 99 89 119 155 91 93 62 192 123 63 131 78 65 109 194 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 6237 1236.1500000000 117 6237 55 55 1235.5700000000 1236.9200000000 1.3500000000 108 1612 1.0000000000 1 26 1236.1000000000 27416.8592047246 55 100 141071.0181818180 False False 161653 137528 141106 160329 127850 143750 121167 109522 156434 167120 126647 134968 104948 155533 126877 154267 141134 130781 179788 120754 135367 155945 157704 133196 159064 152375 163226 156600 157311 123267 119674 154629 164330 136523 131689 150599 152229 136045 148548 130104 156520 156751 156451 128546 134661 153714 113286 113489 114151 120473 136959 150886 148758 145270 108410 6238 1241.6200000000 117 6238 28 22 1240.9000000000 1242.0300000000 1.1300000000 110 3525 0.2000000000 1 15 1241.5500000000 320.9564863267 22 100 273.0909090909 False False 561 301 408 110 131 81 838 586 69 57 87 165 234 295 526 69 67 544 594 84 57 144 6239 1247.2100000000 117 6239 28 17 1246.3000000000 1248.1500000000 1.8500000000 113 6091 0.3333333333 2 6 1247.3800000000 232.3750006980 17 100 226.0000000000 False False 326 257 268 84 105 51 547 446 76 124 184 210 341 58 315 390 60 6240 1253.0000000000 117 6240 49 49 1252.4400000000 1253.5900000000 1.1500000000 114 4352 0.9122807017 4 57 1253.0500000000 12572.2436807281 49 100 28833.2857142857 False False 27875 18347 40406 30329 26811 27828 44776 21913 12687 36574 36501 25872 27338 20095 30551 341 32912 47351 35465 43707 14681 45585 28029 33907 38273 34387 32441 49143 30062 19924 38115 25593 9709 38114 31439 44375 34107 35516 12323 45968 137 9996 23420 23733 21102 36688 32173 15864 20348 8dfdfcd7-1ed2-4373-845e-054f5ad00089 Glycerol Polyol (Triol) M000053 101 no C3H8O3 InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 56-81-5 C00116 glycerol 63f6a968-adf6-4473-a616-56660f46a73c Glycerol (3TMS) A129003 101 C12H32O3Si3 6787-10-6 True False False 1 6241 1260.0400000000 117 6241 55 55 1259.4400000000 1260.7400000000 1.3000000000 118 9069 1.0000000000 1 4 1260.0800000000 1059.2069333852 55 100 14775.9090909091 False False 13728 14968 26718 13269 13241 15356 15944 6154 16915 8383 21310 8977 6218 16569 7058 14338 16506 10459 12017 16668 8097 17586 17306 11348 37265 11448 13914 23018 18557 16754 15487 12358 19666 9553 11620 17987 24987 14884 24718 10963 14039 13455 21231 8570 14190 8231 11663 5778 15768 17703 13392 16174 12811 12544 14814 6242 1273.1800000000 117 6242 54 54 1272.7700000000 1273.6500000000 0.8800000000 121 5369 4.0000000000 1 1 1273.1800000000 100.0000000000 54 100 633.5555555555 False False 705 609 668 682 756 563 545 682 630 582 540 462 677 366 740 528 613 755 385 343 751 813 582 824 634 712 688 739 590 565 751 790 566 625 745 645 698 823 661 617 695 845 575 584 612 530 616 385 528 380 757 715 751 589 6243 1280.7800000000 117 6243 53 48 1280.4500000000 1281.2800000000 0.8300000000 126 8655 1.0000000000 1 1 1280.7800000000 100.0000000000 48 100 195.8541666666 False False 218 365 214 214 165 155 217 200 149 155 162 204 118 161 225 187 494 256 114 170 190 150 201 259 188 148 222 267 170 118 194 214 215 148 221 195 222 158 168 207 157 163 157 184 140 208 224 170 6244 1289.9600000000 117 6244 52 51 1289.6400000000 1290.5600000000 0.9200000000 128 3946 0.8571428571 1 28 1289.9600000000 7405.2813156422 51 100 16895.6470588235 False False 17099 31654 12887 22141 18538 15768 15022 69 19303 14836 14410 17540 22568 11577 18535 17184 15129 184 21915 23480 20760 21699 15844 25468 18871 19538 19845 18362 19524 23461 22015 13037 18110 14776 9305 16874 20471 21738 19768 15838 15396 26137 141 11468 12534 11808 12979 18042 18658 13942 15430 6245 1296.3400000000 117 6245 49 46 1295.9400000000 1297.0600000000 1.1200000000 130 1988 0.1034482758 12 58 1296.3200000000 9862.0163963013 46 100 2421.1739130434 False False 1667 2076 11575 712 681 2428 6659 1286 647 1500 554 13336 263 14989 57 1964 2533 1370 4850 58 1520 269 1078 688 5403 272 1559 235 1069 2170 4049 403 247 380 1141 532 1889 1031 60 53 7619 6974 1488 723 257 1060 6246 1301.9800000000 117 6246 52 51 1301.4900000000 1302.8600000000 1.3700000000 132 4407 1.3333333333 1 3 1301.9800000000 239.5687541110 51 100 1586.6274509803 False False 1240 2676 2437 1134 1164 1222 2693 1465 1022 514 1488 239 828 1776 1008 814 3673 455 1589 1179 2305 2746 662 1426 675 1993 1335 2467 588 1615 883 1371 1491 1424 821 943 1209 1725 894 2712 729 1607 106 422 1967 2461 10069 1142 1125 815 2574 37e8fffb-70da-4399-b724-476bd8715ef0 Succinic acid Acid (Dicarboxylic) M000074 101 C4H6O4 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) 110-15-6 ChEBI:15741 C00042 succinate 1f4c55c2-6f41-4b79-b994-aacdf9d87c19 Succinic acid (2TMS) A134001 101 C10H22O4Si2 40309-57-7 True False False 1 6247 1309.2100000000 117 6247 48 48 1308.8700000000 1309.6700000000 0.8000000000 136 1808 0.7500000000 10 24 1309.2200000000 298.0174785339 48 100 854.2500000000 False False 711 1232 804 696 715 780 657 659 848 1778 637 818 594 883 1542 501 1061 731 581 688 2147 682 1019 946 539 487 957 730 702 528 644 523 1574 764 751 569 650 480 1895 595 1311 580 628 792 653 701 1403 838 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 6248 1319.2200000000 117 6248 54 53 1318.8500000000 1319.7100000000 0.8600000000 140 3075 0.9473684210 5 57 1319.2300000000 9896.3982699058 53 100 17551.9056603774 False False 5206 11249 5760 21255 15426 16436 25980 71 17267 80 18828 19873 88 18613 18931 23812 15946 23594 24592 89 7016 21130 21258 23615 27644 20425 19686 28123 20291 18049 18383 30110 18994 11856 20147 5140 28510 11090 25287 22635 23842 17259 26896 20608 109 22439 23482 18698 9305 15473 23640 25341 20674 6249 1331.9100000000 117 6249 46 43 1331.3800000000 1332.5100000000 1.1300000000 146 11240 1.0000000000 1 1 1331.9100000000 100.0000000000 43 100 102.0000000000 False False 74 181 114 101 114 87 68 118 87 103 86 69 63 180 59 100 137 154 156 99 137 107 71 79 104 100 151 102 104 87 101 126 67 85 97 130 70 128 98 74 56 74 88 6250 1336.2500000000 117 6250 107 55 1335.1700000000 1337.3700000000 2.2000000000 147 11958 1.0000000000 1 1 1336.2500000000 100.0000000000 55 100 140.9272727272 False False 83 117 103 167 117 92 135 186 132 194 91 165 167 104 193 89 132 110 79 146 283 119 131 140 128 168 148 170 93 133 112 123 114 117 121 136 109 145 179 92 110 136 115 134 171 181 127 213 107 120 382 129 130 219 114 6251 1341.3500000000 117 6251 22 21 1341.0600000000 1341.9300000000 0.8700000000 150 8066 1.0000000000 1 1 1341.3500000000 100.0000000000 21 100 91.1428571428 False False 76 199 107 64 95 54 87 103 145 73 106 140 79 61 63 75 75 61 106 61 84 6252 1345.0800000000 117 6252 50 48 1344.7300000000 1345.5600000000 0.8300000000 153 3508 0.4000000000 8 10 1345.0800000000 424.7048088317 48 100 267.1041666666 False False 130 171 91 315 260 284 230 254 249 497 244 276 203 343 438 211 109 175 202 199 595 266 335 183 254 227 335 235 301 113 299 130 503 307 271 298 256 170 510 268 518 147 175 122 216 282 376 248 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 6253 1350.0300000000 117 6253 48 48 1349.7000000000 1350.3600000000 0.6600000000 154 4216 0.8627450980 10 51 1350.0200000000 2074.7211580668 48 100 5184.7916666666 False False 2154 4206 8059 2588 2912 8083 11556 3477 3617 752 9043 4504 22711 2111 895 21512 2606 3680 4594 9707 931 3272 2345 5337 3404 7706 2107 3570 2028 3405 8147 4008 5807 3592 2105 3459 2823 7449 640 2829 1010 15266 14893 3044 3675 3092 746 3413 6254 1354.3300000000 117 6254 59 47 1353.4400000000 1354.9200000000 1.4800000000 155 6223 1.0000000000 1 1 1354.3300000000 100.0000000000 47 100 119.3191489361 False False 131 179 157 106 62 75 63 118 61 112 211 95 100 60 91 96 184 99 210 67 81 202 85 121 115 57 107 80 114 124 73 97 204 74 121 100 102 72 296 89 73 215 143 103 119 259 105 6255 1358.9500000000 117 6255 62 55 1358.5300000000 1359.4200000000 0.8900000000 157 13002 1.0000000000 1 1 1358.9500000000 100.0000000000 55 100 217.6181818181 False False 175 253 224 200 214 166 249 218 150 161 204 240 143 240 245 154 194 200 134 300 371 173 112 209 247 176 212 273 205 145 172 238 201 273 225 167 229 190 745 238 153 169 149 163 265 286 143 211 321 244 350 175 178 150 147 6256 1364.4200000000 117 6256 48 48 1364.1300000000 1364.8200000000 0.6900000000 159 14310 1.0000000000 1 1 1364.4200000000 100.0000000000 48 100 700.1666666666 False False 717 1424 990 644 659 735 743 736 505 563 759 718 756 679 589 1033 826 1034 652 688 541 959 646 759 554 716 604 907 565 655 621 690 525 703 658 635 547 633 507 820 364 691 855 726 754 622 403 498 c9e19ff4-22bc-486a-ae85-d15a84be75f3 NA A140003 101 True False False 1 6257 1368.1800000000 117 6257 48 48 1367.9900000000 1368.4800000000 0.4900000000 161 3037 1.0000000000 1 4 1368.1400000000 1534.9726356924 48 100 2507.3541666666 False False 5508 11244 5235 2040 2314 1751 2170 2212 1463 1380 2798 1488 2266 1846 1367 2671 4071 2906 2162 2337 1534 2689 1839 3515 1669 1885 1850 2366 1379 2668 1740 4740 1556 1801 1404 1730 1602 1891 1315 2199 1075 2358 3173 6903 1965 1759 1229 1290 3dd2e9ad-db9a-460e-8a6b-c01b0f67ac4e Threonine Acid (Amino) M000016 101 L- C4H9NO3 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 72-19-5 ChEBI:16857 C00188 threonine e449a211-33fc-45f4-b4f4-03cde1d4f4bf Threonine (3TMS) A140001 101 C13H33NO3Si3 64569-35-3 True False False 1 6258 1375.2800000000 117 6258 48 48 1375.1000000000 1375.5800000000 0.4800000000 163 3864 0.6153846153 1 13 1375.3200000000 1496.4254906833 48 100 5478.4791666666 False False 1802 4478 11568 2505 3237 8694 12114 2898 4005 2092 7601 5185 20085 2705 1667 21207 2563 2934 5473 8850 2210 2887 3472 5872 3513 8093 1956 2868 3405 3593 7746 4553 9625 2888 2590 3354 3068 5542 1424 2839 2629 16488 14609 3295 3094 3788 1363 4540 f172da52-dc56-437b-a5e1-871d6803822c NA A141006 101 True False False 1 6259 1390.2100000000 117 6259 48 48 1389.9800000000 1390.4500000000 0.4700000000 171 4958 0.9655172413 7 29 1390.2400000000 602.7114525967 48 100 2172.4375000000 False False 1485 2741 2117 1541 1865 1741 1621 1476 2770 3560 1650 1829 1267 2553 3982 1921 2304 2176 1409 3681 3874 3529 2687 1318 1796 2026 2785 1584 2199 1486 1447 1254 2654 2727 2101 1432 2017 1480 3592 2640 2408 1572 1591 1551 2008 2190 2885 1755 6260 1400.5600000000 117 6260 48 48 1400.2900000000 1400.8800000000 0.5900000000 178 6031 1.0000000000 1 1 1400.5600000000 100.0000000000 48 100 369.0625000000 False False 321 611 323 348 345 371 350 296 350 407 374 294 397 402 405 363 587 369 358 357 433 426 400 367 351 308 448 398 353 237 338 290 377 487 369 368 348 251 374 381 310 360 392 312 363 437 330 279 6d51580a-d60a-41ea-97d9-9466692782c4 D140626 A140018 101 True False False 1 6261 1405.7400000000 117 6261 48 48 1405.5100000000 1406.0400000000 0.5300000000 180 4928 0.8928571428 7 28 1405.7800000000 852.9779541803 48 100 1788.7500000000 False False 1119 2307 1392 1540 1741 1831 2383 2374 1124 1227 2331 2275 2322 1202 915 2779 1915 2928 2776 2119 1254 3340 1475 1823 2061 2386 1425 3022 1686 1942 1379 1360 952 982 1561 2077 1606 1888 1091 2754 971 1670 2117 862 1812 1319 818 1627 6262 1408.8400000000 117 6262 8 7 1408.5800000000 1409.0800000000 0.5000000000 181 14025 1.0000000000 1 1 1408.8400000000 100.0000000000 7 100 125.0000000000 False False 133 126 102 106 139 126 143 011c13a9-2e87-47ba-8bfc-b4b403574ae9 D141181 A141013 101 True False False 1 6263 1411.1000000000 117 6263 48 48 1410.8500000000 1411.3200000000 0.4700000000 182 2886 0.9259259259 7 27 1411.1000000000 1126.8236353189 48 100 3086.1666666666 False False 1593 3116 3706 2055 2466 3233 2905 2374 3546 4180 3189 3171 2584 3304 4122 3509 2723 3059 2210 6113 4518 4941 3957 2297 2179 3574 4139 2609 2651 2094 2913 2303 3652 3669 2444 2404 2995 2683 3237 3253 2966 2822 2921 1443 2964 3590 2824 2936 6264 1418.4400000000 117 6264 7 7 1418.3500000000 1418.4500000000 0.1000000000 187 1828 1.6666666666 2 3 1418.4400000000 199.2941962724 7 100 395.2857142857 False False 410 315 370 441 445 368 418 6265 1421.0200000000 117 6265 48 48 1420.8000000000 1421.1900000000 0.3900000000 188 3448 0.9090909090 3 11 1421.0400000000 1329.7286355471 48 100 9946.5625000000 False False 2196 4412 2654 12632 9159 8928 4116 7483 12187 26338 7505 8807 5174 13627 25735 3776 4108 3491 6085 4622 31561 8547 16227 6026 7070 4839 13274 3551 12979 2819 11877 1978 12409 10250 15122 7612 11361 4751 24180 9734 17973 5931 3798 2810 8166 12690 29092 7773 6266 1428.3100000000 117 6266 57 49 1427.5500000000 1428.7700000000 1.2200000000 192 8555 1.0000000000 1 1 1428.3100000000 100.0000000000 49 100 112.9591836734 False False 88 66 137 122 195 74 124 114 62 211 76 225 95 81 91 193 82 274 73 96 72 140 83 86 55 68 81 86 78 73 54 111 247 116 95 93 74 84 95 71 239 120 200 77 61 88 108 189 112 6267 1431.3200000000 117 6267 48 48 1431.1200000000 1431.5600000000 0.4400000000 193 9331 1.0000000000 1 1 1431.3200000000 100.0000000000 48 100 913.8333333333 False False 1755 3296 1694 843 909 656 830 868 484 573 1113 621 839 833 560 934 1364 1357 876 551 630 1114 771 1453 681 760 764 1103 650 1019 701 1336 536 682 605 762 630 712 516 988 383 866 1122 1640 807 675 452 550 6268 1438.6200000000 117 6268 53 46 1438.0200000000 1439.1100000000 1.0900000000 195 4785 1.0000000000 1 1 1438.6200000000 100.0000000000 46 100 134.0652173913 False False 140 369 223 92 116 138 195 54 86 91 123 113 165 108 194 369 117 119 124 58 123 74 202 110 144 94 116 124 78 119 167 145 71 111 131 128 108 93 130 68 169 156 173 91 113 135 6269 1443.0800000000 117 6269 95 54 1441.4600000000 1443.8400000000 2.3800000000 196 6713 1.0000000000 1 1 1443.0800000000 100.0000000000 54 100 133.4629629629 False False 209 295 152 158 93 159 159 76 112 75 120 93 70 139 73 154 150 112 144 137 108 224 168 96 145 142 184 129 183 63 123 101 215 99 100 148 153 177 126 111 166 135 134 140 119 71 79 99 140 195 101 113 133 107 6270 1447.2400000000 117 6270 24 19 1446.9400000000 1447.7900000000 0.8500000000 198 13400 1.0000000000 1 1 1447.2400000000 100.0000000000 19 100 70.2631578947 False False 74 76 66 94 81 63 70 71 62 69 68 67 90 70 59 53 56 67 79 6271 1453.1600000000 117 6271 51 50 1452.6400000000 1453.5300000000 0.8900000000 201 14099 1.0000000000 2 2 1453.2200000000 100.0000000000 50 100 492.9800000000 False False 271 1016 365 486 462 433 429 365 59 172 731 425 501 462 669 805 565 509 663 261 332 848 517 629 553 277 413 735 699 495 300 282 310 617 660 656 457 477 367 1040 573 93 553 418 334 386 313 483 641 542 6272 1454.9900000000 117 6272 12 12 1454.7100000000 1455.2700000000 0.5600000000 202 10391 1.0000000000 1 1 1454.9900000000 100.0000000000 12 100 425.8333333333 False False 450 95 524 808 307 853 350 241 86 233 411 752 6273 1455.7700000000 117 6273 21 21 1455.5900000000 1456.0500000000 0.4600000000 203 8805 1.0000000000 1 1 1455.7700000000 100.0000000000 21 100 109.5238095238 False False 157 98 114 146 92 70 110 63 136 180 99 70 68 121 65 190 66 95 98 162 100 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 6274 1462.9100000000 117 6274 52 52 1462.3400000000 1463.2900000000 0.9500000000 206 1008 0.8933333333 5 75 1462.9400000000 15666.0871917245 52 100 40120.5384615385 False False 26134 56385 47980 37322 50677 46533 46662 61 53276 34099 56340 55164 100 37013 43257 38812 40657 80582 103 37300 46363 56926 74675 47188 81931 41822 35104 34862 61290 42751 32996 35258 31055 34788 20065 35558 32300 32582 43314 37126 38952 38797 64233 70 28321 42379 48599 24764 54558 34120 31246 33818 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 6275 1475.7300000000 117 6275 52 51 1475.0900000000 1476.3900000000 1.3000000000 211 619 0.8965517241 4 87 1475.7400000000 5939.1566610135 51 100 31077.6862745098 False False 10542 21402 16792 24360 27207 27222 15484 14960 30155 100536 21722 217 17489 19422 41010 109938 26248 466 13260 20003 14634 21042 112723 19236 47327 29359 18041 18125 40214 17790 24240 8014 25178 6673 92706 41460 29939 17970 24841 12439 96140 20347 154 64574 20062 25898 13714 20628 34107 86353 22599 6276 1481.0000000000 117 6276 48 48 1480.7000000000 1481.3300000000 0.6300000000 213 4527 0.7500000000 1 4 1480.9500000000 761.6074661392 48 100 443.6041666666 False False 562 1246 583 396 385 403 466 445 354 229 438 446 522 418 269 601 630 629 532 474 207 537 366 497 457 444 419 608 416 472 368 562 255 356 428 447 382 390 283 557 247 438 432 464 367 345 179 342 bdf1567c-b08b-425a-b87f-15ff46328423 Erythritol Polyol (Tetraol) M000054 101 meso- C4H10O4 InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ 149-32-6 ChEBI:17113 C00503 erythritol 7665f44d-3ff4-4f17-96b8-46a29b908e05 Erythritol (4TMS) A150002 101 C16H42O4Si4 18547-29-0 True False False 1 6277 1488.7500000000 117 6277 48 48 1488.5400000000 1488.9600000000 0.4200000000 217 4618 0.8571428571 3 14 1488.7400000000 922.0012298255 48 100 1792.6458333333 False False 2907 5808 3468 1517 1267 1362 1654 1430 1415 1782 1328 1532 1628 1373 1624 1500 4415 1612 1377 1386 1853 1340 1712 1962 1422 1328 1459 2128 1545 1698 1294 2681 1701 1067 1644 1482 1585 1070 1932 1739 1443 1465 1402 2721 1374 1483 1578 1554 6278 1493.8700000000 117 6278 57 55 1493.3300000000 1494.1900000000 0.8600000000 218 14995 1.0000000000 1 1 1493.8700000000 100.0000000000 55 100 276.2000000000 False False 170 274 152 201 227 177 270 621 207 509 257 286 557 204 480 231 216 259 268 309 680 215 174 260 126 244 216 275 154 201 214 219 172 311 256 169 231 190 150 255 231 186 191 225 283 671 224 636 309 256 640 150 189 180 233 6279 1498.0900000000 117 6279 12 10 1497.5300000000 1498.7600000000 1.2300000000 220 10686 1.0000000000 1 1 1498.0900000000 100.0000000000 10 100 202.6000000000 False False 230 676 96 76 113 59 76 390 187 123 6280 1501.0400000000 117 6280 43 35 1500.4300000000 1501.9500000000 1.5200000000 221 2076 0.3750000000 3 8 1501.1600000000 705.9063789260 35 100 390.6000000000 False False 165 1346 172 140 373 631 109 189 53 520 147 765 114 1806 110 208 78 216 262 231 316 163 97 373 178 642 257 157 127 126 173 1863 1154 247 163 a4b5fb11-a4b6-4d75-9860-2acf670700b9 Aspartic acid Acid (Amino) M000033 101 L- C4H7NO4 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 56-84-8 ChEBI:17053 C00049 aspartate 04c8aa50-98ba-4f4d-910e-5ce8cce70527 Aspartic acid (3TMS) A152002 101 C13H31NO4Si3 55268-53-6 True False False 1 6281 1508.0400000000 117 6281 48 48 1507.6700000000 1508.3400000000 0.6700000000 226 3608 0.6000000000 5 25 1508.0400000000 1021.3689223794 48 100 1771.3750000000 False False 94 155 2483 2044 1046 2858 3198 1287 1719 317 2349 1281 4201 1311 230 5514 305 140 968 1168 834 274 2558 1104 1648 1607 1860 411 455 427 2559 427 11281 1668 655 2060 1954 1140 202 926 2340 5441 4102 280 1095 3399 241 1410 6282 1513.8900000000 117 6282 22 12 1513.3300000000 1514.6200000000 1.2900000000 229 8546 0.6666666666 1 3 1513.8900000000 100.0000000000 12 100 124.0000000000 False False 92 133 225 71 174 105 146 63 53 140 88 198 6283 1519.1900000000 117 6283 48 48 1518.8300000000 1519.5000000000 0.6700000000 231 2688 1.0000000000 1 2 1519.2000000000 822.9574226821 48 100 1726.8125000000 False False 2205 4379 2573 1387 1699 1435 1778 1573 1188 1258 1646 1794 1895 1361 1021 2476 2134 2405 2045 1572 1254 2240 1279 2349 1493 1909 1443 2526 1563 1922 1497 1967 1282 1062 1446 1834 1533 1816 1248 1984 901 1720 1789 1814 1392 1351 1023 1426 6284 1522.1600000000 117 6284 13 12 1521.4300000000 1522.8300000000 1.4000000000 232 6320 1.0000000000 1 1 1522.1600000000 100.0000000000 12 100 141.9166666666 False False 138 116 114 243 72 72 217 86 263 186 124 72 79c790f8-6efc-47f0-b7ed-dfa0645bf900 Erythronic acid Acid (Hydroxy) M000454 101 C4H8O5 InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3-/m1/s1 ChEBI:37655 C01620 d38a9ed2-81ad-43c6-aeb2-9abc15999412 Erythronic acid (4TMS) A154001 101 C16H40O5Si4 True False False 1 6285 1526.3800000000 117 6285 53 53 1525.9300000000 1526.8600000000 0.9300000000 234 1344 0.9230769230 1 13 1526.2200000000 2312.8860274235 53 100 6136.3018867924 False False 4511 5269 4833 6986 6692 6770 6694 791 8466 786 6646 8658 672 6675 7164 6095 7726 8724 8194 1171 5009 5919 7150 6469 10354 7228 7163 5251 5855 5805 7953 6274 6515 4276 5549 3894 8477 6018 6640 6190 6671 5632 11597 8414 1058 6903 6156 6012 4776 6183 6704 7714 5892 37850da8-3982-4b0d-b2e1-a7a5e3ecb7b0 NA A155004 101 True False False 1 6286 1537.4000000000 117 6286 48 48 1537.2100000000 1537.6400000000 0.4300000000 240 6019 0.6666666666 1 6 1537.4200000000 1059.7470045536 48 100 2213.3541666666 False False 4457 10347 2415 1920 1905 1649 1892 1941 1430 2157 1907 1707 1761 1726 1928 2033 3454 1974 1648 1457 2054 1928 1877 2463 1562 1716 2037 1881 1758 2499 1604 3594 1678 1608 1904 1714 1743 1402 1931 2183 1429 1847 2086 4986 1769 1866 1654 1760 eb7383e2-8025-4347-a7fa-758a2bed3e16 Threonic acid Acid (Hydroxy) M000078 101 L- C4H8O5 InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1 7306-96-9 ChEBI:15908 C01620 threonate 37ec4174-f358-4860-9d99-98104be33a70 Threonic acid (4TMS) A156001 101 C16H40O5Si4 38191-88-7 True False False 1 6287 1543.2200000000 117 6287 50 50 1542.6100000000 1543.5000000000 0.8900000000 244 4987 0.9743589743 1 39 1543.1900000000 2255.4947435173 50 100 7620.2600000000 False False 7817 12898 7943 6529 7713 7134 7008 9670 98 7089 10311 7087 8090 5777 8117 10582 8072 62 12671 8049 6539 7171 13431 7479 7810 8944 5165 6105 10273 7590 5927 5767 4584 5919 10281 6975 6436 5828 6309 5762 18002 8830 7320 6196 6760 8100 6465 6111 9617 6600 6288 1552.5000000000 117 6288 51 50 1552.1700000000 1553.0100000000 0.8400000000 248 3983 2.0000000000 1 2 1552.6200000000 3083.9518207548 50 100 1815.3200000000 False False 1869 3752 2127 1830 2141 1597 2015 1758 1575 1679 2230 1933 1940 1291 1159 2073 66 3341 2026 2194 2334 1856 2126 1809 2036 1662 1973 1757 2229 1727 1913 1694 1888 1394 1260 1540 1997 1640 1732 1568 2508 979 110 2152 2111 1966 1875 1660 1206 1468 6289 1564.1400000000 117 6289 48 48 1563.9000000000 1564.4200000000 0.5200000000 253 10138 1.0000000000 1 1 1564.1400000000 100.0000000000 48 100 713.6666666666 False False 824 1731 1099 527 578 622 788 935 441 471 810 651 789 530 481 1063 1180 1221 880 236 547 1150 560 717 651 878 615 1090 584 826 603 887 439 412 585 762 573 694 462 895 333 624 699 697 631 577 377 531 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 6290 1570.4800000000 117 6290 51 50 1570.3600000000 1570.8300000000 0.4700000000 256 57 0.8070175438 1 57 1570.4800000000 31467.6269048123 50 100 73841.5000000000 False False 35240 79506 54167 59055 49577 70305 79982 95394 55928 66365 65098 71 69848 101353 68542 77410 154320 72 51852 170456 129887 85037 79514 132103 65343 62105 87660 94668 64370 158949 76246 63547 62904 52860 69298 59542 70398 86062 70323 73556 69301 97636 51073 69294 73359 33885 60450 70081 60916 57167 6291 1583.4500000000 117 6291 35 35 1582.9500000000 1583.8900000000 0.9400000000 262 2585 14.0000000000 1 1 1583.4500000000 100.0000000000 35 100 2977.8000000000 False False 3087 6318 120 3170 5244 5038 187 1007 754 1653 53 4014 6139 8148 5312 3981 413 4947 6248 383 827 3951 1129 5303 105 389 992 1548 3321 1723 6529 3460 5806 2427 497 6292 1586.7600000000 117 6292 42 42 1586.3100000000 1587.1900000000 0.8800000000 263 13549 1.0000000000 1 1 1586.7600000000 100.0000000000 42 100 458.8571428571 False False 705 1462 1522 76 521 659 100 329 482 419 261 748 178 522 809 642 531 106 329 78 497 294 171 215 158 556 1608 549 322 148 124 156 437 192 320 726 761 344 140 298 399 378 6293 1593.0600000000 117 6293 89 40 1591.4500000000 1594.5400000000 3.0900000000 268 14867 1.0000000000 1 1 1593.0600000000 100.0000000000 40 100 127.5500000000 False False 64 105 87 99 62 147 101 82 310 92 137 102 79 148 122 74 85 556 260 63 128 123 110 131 104 129 83 191 86 72 84 176 104 70 120 141 97 141 133 104 6294 1599.3700000000 117 6294 53 53 1598.5600000000 1599.8200000000 1.2600000000 272 3903 0.8750000000 10 16 1599.4100000000 268.3061832023 53 100 772.6226415094 False False 651 771 813 936 831 798 543 348 673 180 1011 886 268 804 805 533 931 1117 594 216 717 727 654 585 985 855 1062 890 742 678 868 658 1249 600 786 746 654 811 1346 885 1154 639 1264 952 132 772 1097 693 576 669 881 1234 679 6295 1603.5100000000 117 6295 22 18 1603.2600000000 1604.2000000000 0.9400000000 273 6374 1.0000000000 3 3 1603.5300000000 100.0000000000 18 100 108.0555555555 False False 108 72 70 178 174 153 60 79 161 71 64 61 80 76 65 187 154 132 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 6296 1612.2900000000 117 6296 49 49 1611.7500000000 1612.6100000000 0.8600000000 276 342 0.8461538461 26 52 1612.2600000000 549.7048132329 49 100 1437.8571428571 False False 258 813 1708 1230 707 1903 2178 1422 1071 1135 72 1882 1544 3272 1101 1117 3403 956 776 724 1949 2204 823 1695 1575 954 1421 1814 846 667 401 1919 458 4565 1882 794 1459 1314 1363 769 886 1805 2909 2607 347 1224 2369 1006 1158 6297 1616.6400000000 117 6297 50 50 1616.2600000000 1617.0000000000 0.7400000000 277 4095 0.7777777777 4 9 1616.6400000000 559.6962188885 50 100 640.5400000000 False False 1037 1212 702 601 633 658 784 762 460 390 892 134 853 755 417 170 836 98 1014 924 793 828 389 931 600 676 471 789 559 1038 489 752 711 1199 277 270 434 853 550 626 269 919 135 816 706 772 667 492 259 425 6298 1620.4400000000 117 6298 38 33 1619.9000000000 1621.3200000000 1.4200000000 278 1843 1.0000000000 1 2 1620.5000000000 119.9145289430 33 100 110.6969696969 False False 104 149 115 120 121 133 59 128 55 93 122 166 63 98 74 138 260 83 102 79 94 64 168 73 74 100 139 83 124 106 186 112 68 6299 1624.4600000000 117 6299 17 14 1623.7600000000 1625.0900000000 1.3300000000 280 6871 1.0000000000 1 1 1624.4600000000 100.0000000000 14 100 102.2142857142 False False 75 58 63 77 98 82 58 58 162 88 144 252 87 129 6300 1627.3200000000 117 6300 8 8 1627.0500000000 1627.4400000000 0.3900000000 282 12927 1.0000000000 1 1 1627.3200000000 100.0000000000 8 100 176.1250000000 False False 225 169 200 110 176 222 191 116 6301 1632.6600000000 117 6301 86 55 1630.5000000000 1633.8700000000 3.3700000000 284 14262 1.0000000000 1 1 1632.6600000000 100.0000000000 55 100 324.1090909090 False False 345 670 728 231 379 569 556 234 588 107 229 286 188 537 124 114 667 160 115 664 210 393 525 335 202 270 411 310 550 306 396 186 285 351 170 549 484 152 234 138 297 140 163 236 170 75 267 300 465 383 304 234 394 56 394 6302 1639.5000000000 117 6302 55 52 1638.9500000000 1639.8400000000 0.8900000000 287 5586 2.0000000000 1 1 1639.5000000000 100.0000000000 52 100 399.5000000000 False False 404 550 389 249 336 413 397 97 548 83 382 736 375 457 333 440 656 324 76 527 355 330 212 805 337 599 356 339 281 625 326 272 317 349 378 736 430 393 329 418 276 855 378 135 553 293 390 216 332 465 613 309 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 6303 1644.8800000000 117 6303 50 50 1644.5200000000 1645.0400000000 0.5200000000 289 827 0.7111111111 2 45 1644.8600000000 1410.3439053549 50 100 4579.5600000000 False False 6392 7570 5230 3258 5767 5072 7541 4313 2893 1928 5466 270 5163 5563 2608 1152 6320 157 7655 7482 6865 9626 2122 5124 2780 5391 3930 7570 2934 5010 3161 6628 6073 5646 1740 1578 3243 6123 3348 7042 1642 6443 727 5560 5395 5778 8424 3185 1356 2734 db2fe4cb-526c-491f-ba3a-67fb35d7b1ed D165453 A165011 101 True False False 1 6304 1652.9800000000 117 6304 55 55 1652.2500000000 1653.1700000000 0.9200000000 292 3252 1.0000000000 1 7 1653.0100000000 1600.3853969640 55 100 4609.4363636363 False False 4305 8498 5488 5186 5605 5201 5298 272 5610 309 3805 4362 307 6033 220 5364 6035 5021 4598 7195 277 5687 7212 5462 3784 4394 6720 5434 6473 5091 5567 5647 6895 4962 4356 5237 3839 4188 4986 4987 5344 4653 4838 4135 6494 348 3087 375 5671 6316 3930 5569 5141 3649 4059 6305 1660.6300000000 117 6305 50 45 1660.2400000000 1661.2000000000 0.9600000000 295 5908 1.0000000000 1 1 1660.6300000000 100.0000000000 45 100 126.7111111111 False False 225 464 63 67 95 66 94 63 82 92 98 128 85 108 96 72 207 221 113 223 69 124 92 211 105 86 99 277 90 229 96 182 75 121 90 84 88 150 78 87 59 270 63 73 142 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 6306 1664.9600000000 117 6306 48 48 1664.5600000000 1665.4700000000 0.9100000000 296 2415 0.8000000000 8 60 1665.0100000000 2325.2488961198 48 100 6064.4791666666 False False 1408 2986 12178 6892 4793 8006 5159 4516 4943 5981 6727 5270 9035 6169 7524 8773 3351 3886 3318 5795 9120 4101 10624 10921 4844 4515 8748 2279 3196 1843 10584 1462 13007 8363 5595 5918 7186 4857 4958 4547 6390 8271 6876 653 5160 10069 7107 3191 6307 1670.1500000000 117 6307 47 36 1669.5200000000 1670.9000000000 1.3800000000 298 13486 1.0000000000 1 1 1670.1500000000 100.0000000000 36 100 90.1111111111 False False 107 206 73 70 55 71 107 89 80 85 99 87 158 86 91 116 80 60 73 68 78 115 82 94 72 80 77 89 68 71 128 97 84 112 59 77 6308 1676.7400000000 117 6308 59 53 1676.2800000000 1677.3300000000 1.0500000000 303 15278 1.0000000000 1 1 1676.7400000000 100.0000000000 53 100 199.2075471698 False False 502 882 166 320 157 156 206 114 186 110 116 183 96 220 168 244 136 73 234 257 548 188 183 150 143 249 197 100 172 134 156 254 202 252 238 319 132 95 152 138 121 142 117 199 129 91 183 238 379 104 124 91 112 bd653469-55dc-4409-8ae5-a49fd4373018 NA170001 (classified unknown) A170001 101 True False False 1 6309 1681.3700000000 117 6309 48 48 1681.1200000000 1681.5600000000 0.4400000000 304 1755 0.8800000000 6 25 1681.3400000000 622.0636577064 48 100 1391.5000000000 False False 1169 2787 1122 1214 1255 1120 1417 1327 881 1808 1208 1216 1401 1388 1839 1787 1259 1565 1475 906 1920 1456 1254 1234 1363 1388 1281 1372 1416 1325 1218 1144 1874 1226 1462 1236 1181 1170 1842 1558 1468 1418 1408 1150 1133 1298 1573 1280 6310 1687.5900000000 117 6310 81 46 1686.9100000000 1689.9500000000 3.0400000000 308 12663 1.0000000000 1 1 1687.5900000000 100.0000000000 46 100 198.3043478260 False False 297 660 439 162 138 153 419 89 136 320 106 135 93 108 175 503 301 119 263 139 321 215 219 279 99 359 147 219 105 312 74 71 62 231 70 206 110 177 95 88 119 295 157 111 119 107 6311 1690.5400000000 117 6311 10 9 1690.2600000000 1691.1900000000 0.9300000000 309 8621 1.0000000000 1 1 1690.5400000000 100.0000000000 9 100 152.3333333333 False False 136 77 279 133 54 349 60 102 181 6312 1698.1700000000 117 6312 55 55 1697.8100000000 1698.8200000000 1.0100000000 315 3188 3.0000000000 1 1 1698.1700000000 100.0000000000 55 100 515.1818181818 False False 1026 1719 915 452 456 552 346 316 622 360 333 373 275 511 244 542 497 376 519 390 220 1111 458 400 588 485 472 436 587 438 452 536 474 341 674 543 837 514 619 401 554 518 641 313 372 420 318 461 315 332 553 610 523 621 374 6313 1702.4200000000 117 6313 48 48 1702.1700000000 1702.7600000000 0.5900000000 316 4085 1.0000000000 1 2 1702.4100000000 1050.9505780367 48 100 3882.1666666666 False False 3292 9246 7566 5177 2064 3115 4425 2914 3461 2041 3596 1806 4944 2746 2098 4776 6966 6184 7119 1302 2200 5208 3569 7684 2474 3461 2284 3983 2800 3180 2239 7480 2623 2580 2605 3626 1853 2594 2572 6823 1515 5286 5109 7225 2826 3220 1488 2999 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 6314 1707.8000000000 117 6314 53 53 1707.6100000000 1708.0600000000 0.4500000000 319 3473 0.9818181818 4 55 1707.7700000000 11199.6556501469 53 100 29139.6981132076 False True 31171 33396 32348 32029 28015 29518 30089 17634 30617 19328 24897 31297 13729 33402 32680 32740 30110 31577 32515 22394 33504 31765 29874 17611 33525 32238 32667 35096 26938 27067 32042 31991 29008 30727 29012 32037 31605 27268 30896 31072 31579 26067 30021 31625 18919 24541 31651 30599 26940 29117 32612 29685 25619 b5ac5c95-8091-4b98-9719-ea0221b15a64 D171367 A171024 101 True False False 1 6315 1712.1200000000 117 6315 48 48 1711.9100000000 1712.3500000000 0.4400000000 320 3959 0.4285714285 1 7 1712.1200000000 5442.6018576986 48 100 3306.2500000000 False False 3556 8183 2857 3371 2716 3288 3066 3324 2636 3059 3524 3337 3799 3540 3486 3998 3568 3633 3082 2445 3680 3392 3492 2963 3384 2918 3617 3288 3104 2552 3537 2901 3297 3995 3163 3423 3262 2963 3060 3318 2416 3189 3234 1724 3135 3631 2914 2680 6316 1716.1200000000 117 6316 51 49 1715.7400000000 1716.6300000000 0.8900000000 322 3593 2.0000000000 1 1 1716.1200000000 100.0000000000 49 100 258.8571428571 False False 235 138 202 467 230 300 312 107 372 54 76 339 506 456 260 161 288 83 183 295 339 100 202 354 474 233 216 378 348 304 146 704 210 170 221 355 216 355 197 166 237 123 304 307 73 240 296 152 200 c58e0717-cc79-44c4-84ae-5874893a1364 NA A174005 101 True False False 1 6317 1720.4000000000 117 6317 48 48 1720.1600000000 1720.7100000000 0.5500000000 324 3107 0.6666666666 7 30 1720.4500000000 493.9476867897 48 100 854.3958333333 False False 1087 528 1220 612 1029 789 1018 1335 831 193 1196 1054 712 605 423 494 1020 1030 934 2466 319 641 634 1907 1219 776 892 1540 482 1075 1124 891 367 969 580 914 733 1079 395 815 452 529 767 229 1147 771 438 750 f210498d-01e8-4be7-9d7f-f216095079e8 NA174001 A174001 101 True False False 1 6318 1725.4500000000 117 6318 48 48 1725.1200000000 1725.6700000000 0.5500000000 327 1320 0.7777777777 1 18 1725.2900000000 1400.8069134091 48 100 3223.4583333333 False False 3842 7863 4703 2576 2779 2641 3363 3911 1653 2289 3561 2806 3471 2407 2480 4761 4717 5573 3988 1884 2482 5376 2525 3743 3035 3861 2769 4948 2634 3514 2794 3593 2226 2212 2448 3352 2535 3088 2080 3842 1551 2925 3221 3394 2645 2654 1790 2221 6319 1729.6900000000 117 6319 48 48 1729.4000000000 1730.0000000000 0.6000000000 328 7974 1.0000000000 1 1 1729.6900000000 100.0000000000 48 100 870.0000000000 False False 794 1564 893 815 821 842 889 1019 487 703 1039 986 1094 866 680 1134 1028 1240 1005 256 742 1116 822 1284 813 1027 872 1280 851 726 944 854 610 732 829 927 885 760 640 996 489 805 900 712 803 843 612 731 6320 1733.0100000000 117 6320 18 18 1732.4900000000 1733.2300000000 0.7400000000 329 5656 1.0000000000 1 1 1733.0100000000 100.0000000000 18 100 128.7777777777 False False 83 62 255 81 188 92 104 199 99 64 193 119 216 59 116 184 120 84 6321 1736.8500000000 117 6321 48 48 1736.5300000000 1737.3700000000 0.8400000000 331 7118 0.5000000000 2 4 1736.8000000000 256.9685123054 48 100 841.5833333333 False False 915 1378 1038 1044 774 888 889 1028 378 532 964 1156 1091 809 671 1004 999 1092 944 292 647 844 927 1153 790 770 977 1014 773 751 1259 867 666 736 793 822 895 669 578 874 470 955 881 597 750 834 609 609 6322 1745.4800000000 117 6322 56 53 1744.9800000000 1745.9000000000 0.9200000000 333 2225 0.2500000000 2 20 1745.4800000000 3965.3641943560 53 100 1962.1509433962 False False 2548 1994 2451 2307 2044 2050 2369 83 3078 81 1968 985 75 2502 2753 2273 1846 1639 1868 87 2248 2370 2180 3941 1214 1559 1935 3561 2587 1785 2416 3236 1765 2224 3112 2181 1477 2828 2087 1975 1928 2279 1561 2190 110 1419 1823 2123 919 2317 2256 1672 1715 6323 1748.8800000000 117 6323 14 14 1748.5400000000 1749.2200000000 0.6800000000 334 14750 1.0000000000 1 1 1748.8800000000 100.0000000000 14 100 248.8571428571 False False 201 828 486 67 97 390 219 79 173 84 61 191 252 356 6324 1753.1800000000 117 6324 53 53 1752.6300000000 1753.5200000000 0.8900000000 335 11547 1.0000000000 1 1 1753.1800000000 100.0000000000 53 100 560.0377358490 False False 822 1189 764 350 340 352 392 459 502 587 1062 821 581 390 419 291 314 545 255 1042 1120 309 302 3964 784 357 360 455 311 290 364 373 330 552 193 671 509 616 263 311 234 334 725 341 916 465 262 387 721 237 351 474 324 6325 1756.9300000000 117 6325 48 47 1756.7000000000 1757.3500000000 0.6500000000 337 4758 0.1538461538 1 13 1756.7600000000 3179.5002713196 47 100 2053.4893617021 False False 3276 3542 3006 2334 1626 2034 2950 3073 91 185 2674 2908 2725 1428 780 2576 3656 3294 2481 488 2315 1594 2657 1887 2129 1889 3551 1718 2395 2439 3590 881 1187 1756 2230 1891 2305 679 2390 301 2204 1976 1628 2031 1649 744 1371 6326 1760.9600000000 117 6326 21 21 1760.5900000000 1761.3700000000 0.7800000000 338 8754 1.0000000000 1 1 1760.9600000000 100.0000000000 21 100 129.0952380952 False False 159 596 113 70 69 78 123 72 87 243 85 109 58 73 95 192 70 87 54 84 194 6327 1763.8400000000 117 6327 52 47 1763.3900000000 1764.7400000000 1.3500000000 339 9998 1.0000000000 1 1 1763.8400000000 100.0000000000 47 100 274.2978723404 False False 103 189 117 278 81 232 342 69 702 241 140 85 216 77 222 553 110 135 65 151 912 279 207 353 543 165 290 181 211 221 283 409 548 362 127 195 282 595 174 82 756 121 181 208 196 544 359 6328 1767.9600000000 117 6328 47 47 1767.5500000000 1768.2100000000 0.6600000000 339 4387 1.0000000000 1 1 1767.9600000000 100.0000000000 47 100 1022.8297872340 False False 1062 1219 1082 1759 879 1171 1179 1163 193 265 1199 1760 1685 1052 275 1379 1085 1291 1181 380 793 1151 1495 828 817 1334 1302 1155 869 2096 1024 574 1048 1131 872 1270 816 441 1112 378 1327 1148 464 973 1178 534 684 6329 1772.7600000000 117 6329 68 41 1771.7900000000 1773.7600000000 1.9700000000 340 6457 1.0000000000 1 1 1772.7600000000 100.0000000000 41 100 191.2195121951 False False 434 240 163 171 145 61 299 55 358 84 173 200 157 170 217 263 262 198 578 118 256 145 191 153 151 201 170 167 153 144 165 100 115 164 76 177 130 199 234 215 188 6330 1774.5900000000 117 6330 49 44 1774.1200000000 1775.0300000000 0.9100000000 340 13029 1.0000000000 1 1 1774.5900000000 100.0000000000 44 100 298.3181818181 False False 503 422 291 367 261 409 488 65 340 390 247 205 228 130 388 373 289 83 205 253 529 584 228 509 601 173 261 418 320 202 267 352 172 184 235 149 171 191 85 283 348 365 237 325 6331 1783.6800000000 117 6331 67 47 1782.7600000000 1784.2900000000 1.5300000000 342 14199 1.0000000000 1 1 1783.6800000000 100.0000000000 47 100 179.2127659574 False False 235 125 163 132 144 184 250 260 106 161 248 129 174 129 75 221 147 123 428 138 79 126 340 165 94 199 343 150 228 163 229 145 160 134 176 187 167 188 135 150 103 129 431 203 114 146 167 58c19ed9-39b1-45fd-810b-6401777f1260 NA181001 A181001 101 True False False 1 6332 1789.2100000000 117 6332 57 54 1788.1900000000 1789.6400000000 1.4500000000 345 2691 0.8888888888 1 9 1789.2200000000 2802.8945987719 54 100 5358.6111111111 False False 3833 6843 4836 5914 5404 6341 6620 65 7362 111 4468 6046 7046 61 6502 7087 5906 6483 8203 133 4840 7866 6866 3708 6862 7978 6509 6239 5977 6378 6661 7746 5766 4668 5721 3618 5971 5448 5941 6421 6569 5665 6090 7624 125 4398 72 6049 6722 3193 5675 6309 5458 4968 6333 1793.3000000000 117 6333 33 32 1792.9200000000 1793.6700000000 0.7500000000 346 12161 1.0000000000 1 1 1793.3000000000 100.0000000000 32 100 132.5625000000 False False 103 164 105 175 87 112 280 188 188 78 92 125 135 94 212 171 104 83 112 96 142 119 153 152 58 133 83 132 187 145 96 138 6334 1799.9700000000 117 6334 10 7 1799.6300000000 1800.3400000000 0.7100000000 347 8143 1.0000000000 1 1 1799.9700000000 100.0000000000 7 100 122.0000000000 False False 82 132 116 112 184 137 91 e6cc67f2-b347-42db-96cc-5bd416877063 NA A182007 101 True False False 1 6335 1802.4200000000 117 6335 48 48 1802.0800000000 1803.1500000000 1.0700000000 347 2958 0.6000000000 1 10 1802.4200000000 6222.9596853076 48 100 28666.8541666667 False False 24102 42368 42395 24260 31473 30449 25168 26321 32106 38484 32367 29223 22154 30239 43067 25871 41160 22879 21817 13850 44958 29182 34132 36556 17434 25062 32936 27965 25768 21663 24229 18327 37154 25844 22856 23511 25849 18119 39805 27106 24930 21595 26846 29566 26671 33002 33445 21745 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 6336 1811.5800000000 117 6336 48 48 1811.3300000000 1812.4500000000 1.1200000000 348 162 0.9237288135 22 118 1811.6000000000 2914.8661579203 48 100 22897.1041666667 False False 22001 22404 22956 20661 22075 20222 21762 22231 24259 28660 22275 20406 22246 22200 33154 22263 22667 22026 22410 22825 29307 22804 24718 22551 20733 20609 22747 22326 19958 21814 20454 22143 29193 20725 21273 22072 20477 22918 29162 22244 24650 20814 22169 22004 22734 23367 25531 19861 6337 1816.1000000000 117 6337 74 54 1813.9700000000 1818.3000000000 4.3300000000 348 273 3.5000000000 1 6 1815.6400000000 2176.4160932532 54 100 13234.2962962963 False False 19446 23129 21455 16173 16872 15999 19570 142 21986 147 15633 424 88 19455 105 16056 20361 9742 636 22123 269 22079 23426 22589 22748 562 23184 16093 19189 18350 19296 11518 21443 3111 20048 15631 20279 820 5691 6587 18975 5889 20272 773 20827 141 472 17473 18856 20104 19863 12981 586 4985 6338 1822.3000000000 117 6338 48 47 1821.9200000000 1822.8200000000 0.9000000000 350 15220 1.0000000000 1 1 1822.3000000000 100.0000000000 47 100 682.9148936170 False False 511 208 469 530 637 337 498 626 1725 255 585 511 389 437 325 362 401 450 431 7588 324 571 892 784 428 600 776 380 519 651 349 355 1436 560 449 483 693 475 339 487 350 517 228 664 506 624 382 6339 1827.4900000000 117 6339 48 47 1826.6000000000 1828.0200000000 1.4200000000 352 11395 1.0000000000 1 1 1827.4900000000 100.0000000000 47 100 1187.1276595744 False False 2918 1489 1591 1205 1193 1374 1346 885 602 1522 777 1103 818 455 964 4127 1712 1213 681 1138 1330 839 1447 1042 1207 1023 1818 937 1810 1406 1552 509 650 853 989 801 818 711 1019 360 840 1505 2319 883 750 484 780 6340 1832.6000000000 117 6340 50 48 1832.0800000000 1833.2800000000 1.2000000000 353 12618 1.0000000000 1 1 1832.6000000000 100.0000000000 48 100 303.5000000000 False False 186 482 240 290 250 275 330 402 117 315 246 281 320 238 467 521 235 366 388 358 363 309 326 363 270 278 310 418 309 219 264 203 389 275 322 254 234 331 322 397 275 342 251 131 220 293 357 236 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 6341 1839.7800000000 117 6341 48 48 1839.3100000000 1840.3700000000 1.0600000000 358 1898 0.7540983606 7 61 1839.8300000000 2131.4427439983 48 100 7290.7916666666 False False 5718 11904 7370 5983 8268 9158 7349 7173 3177 6050 10684 7915 9435 7699 6391 8165 7873 7748 6997 6036 5695 8862 8651 12903 6457 7205 7720 9009 6565 7513 7582 4004 5299 5943 7436 8789 8601 5606 3874 8287 4256 7289 9352 1650 8892 10437 4282 6706 6342 1843.8200000000 117 6342 55 55 1843.0700000000 1844.4400000000 1.3700000000 360 9184 1.0000000000 1 1 1843.8200000000 100.0000000000 55 100 439.6181818181 False False 336 172 229 498 236 274 362 661 352 815 250 235 615 229 444 426 399 207 535 400 848 128 405 379 482 427 274 2281 182 275 381 377 416 466 266 405 513 410 390 313 382 334 490 410 365 1202 430 660 296 350 408 396 280 461 422 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 6343 1848.4900000000 117 6343 49 49 1848.3100000000 1848.8900000000 0.5800000000 362 2151 0.8630136986 5 73 1848.4500000000 3240.4723582597 49 100 9413.7551020408 False False 14143 31942 14697 4981 4820 6415 4064 7526 3876 12014 5443 3210 9526 9799 8971 8051 57504 12018 5824 7021 14445 7111 6615 8117 5878 5023 8547 11327 2360 13964 4950 12614 14569 5369 6446 7659 6664 5117 12818 7384 8186 68 8614 4261 9769 6115 8442 9847 7150 6344 1854.5500000000 117 6344 48 48 1854.0900000000 1855.0300000000 0.9400000000 365 2288 0.4000000000 2 10 1854.5200000000 1503.3416928717 48 100 2702.8333333333 False False 2098 5162 2005 3354 3225 2837 3547 3661 1940 880 4590 3675 3316 2005 1312 4216 225 3348 3585 2155 931 4405 2545 3375 3173 3221 2637 3081 3399 1813 3972 2404 770 3378 2362 3396 2529 3534 722 3561 654 3062 4231 2227 2703 2345 929 1241 6345 1857.8600000000 117 6345 64 53 1857.0500000000 1858.5300000000 1.4800000000 365 13453 1.0000000000 1 1 1857.8600000000 100.0000000000 53 100 1932.6792452830 False False 1678 5200 1754 382 334 180 258 104 504 125 236 3026 252 146 558 927 3712 455 149 32188 859 482 2439 7232 382 344 607 446 454 925 1059 279 1619 388 1420 7694 253 447 634 491 409 6545 183 257 3958 62 750 308 1405 229 535 4475 2694 6346 1862.6100000000 117 6346 7 7 1862.1600000000 1862.9200000000 0.7600000000 368 14613 1.0000000000 1 1 1862.6100000000 100.0000000000 7 100 77.7142857142 False False 81 117 96 67 60 54 69 6347 1866.3500000000 117 6347 53 46 1865.6100000000 1866.8900000000 1.2800000000 370 3842 2.0000000000 1 1 1866.3500000000 100.0000000000 46 100 570.4347826086 False False 304 738 296 602 935 527 53 729 175 549 910 541 592 486 823 485 85 782 581 798 505 768 524 1461 308 546 604 625 357 492 554 680 468 746 720 641 278 469 151 270 455 567 1145 943 632 340 6348 1868.3000000000 117 6348 21 17 1867.8100000000 1868.9500000000 1.1400000000 371 11961 1.0000000000 1 1 1868.3000000000 100.0000000000 17 100 496.8823529411 False False 328 1481 235 281 338 472 1464 300 197 548 829 385 375 280 317 323 294 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 6349 1874.6600000000 117 6349 50 50 1874.2100000000 1875.0300000000 0.8200000000 372 733 0.8484848484 6 33 1874.6900000000 3465.8649107583 50 100 9625.9000000000 False False 14825 31784 13727 5710 4935 6174 5189 7511 2864 9130 6256 4281 8542 7599 8897 7118 51926 29594 6125 4970 12545 6740 6482 12375 5521 5796 8061 25576 3786 13802 5179 13021 13474 5419 6468 7590 5735 5460 10573 7249 153 7005 120 8500 4814 12459 6223 8117 9157 6738 6350 1877.8400000000 117 6350 10 10 1877.4200000000 1878.0900000000 0.6700000000 372 5571 1.0000000000 1 1 1877.8400000000 100.0000000000 10 100 179.0000000000 False False 112 121 115 275 153 146 249 246 67 306 6351 1880.6300000000 117 6351 9 9 1880.2400000000 1880.9700000000 0.7300000000 373 7041 1.0000000000 1 1 1880.6300000000 100.0000000000 9 100 446.7777777777 False False 185 125 1884 271 173 460 465 124 334 6352 1883.3200000000 117 6352 52 52 1882.9000000000 1883.9100000000 1.0100000000 373 13498 1.0000000000 1 1 1883.3200000000 100.0000000000 52 100 1208.0000000000 False False 1472 1839 782 1100 1535 1060 1425 1181 825 2061 538 907 1250 1634 1161 1664 1252 381 1545 2145 1358 985 1553 426 1739 1251 1046 1569 1469 992 987 1342 1904 1346 1437 485 380 1545 1436 1394 736 294 1421 1858 685 1457 1629 328 1189 1256 182 1380 6353 1888.9200000000 117 6353 30 27 1888.3400000000 1889.6600000000 1.3200000000 376 15243 1.0000000000 1 1 1888.9200000000 100.0000000000 27 100 148.4074074074 False False 110 102 333 69 62 65 73 62 105 70 81 1546 63 88 57 113 78 79 54 155 73 74 74 104 96 125 96 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 0a2b3536-2245-4c0e-bdbc-495766eeec67 Glucose (1MEOX) (5TMS) BP A191001 101 C22H55NO6Si5 True False False 1 6354 1895.6400000000 117 6354 48 48 1895.3600000000 1896.0300000000 0.6700000000 380 577 0.6153846153 5 13 1895.5100000000 455.9822684041 48 100 1632.2916666666 False False 2384 5035 2129 941 837 1052 755 1307 537 1487 1045 681 1270 1198 1402 1282 8489 4713 974 581 2009 1072 986 1980 851 948 1338 4493 633 2033 1011 2182 2288 936 937 1180 813 951 1913 1295 1122 1383 720 2520 866 1106 1612 1073 6355 1902.2900000000 117 6355 48 48 1902.0700000000 1902.6600000000 0.5900000000 382 12677 1.0000000000 1 1 1902.2900000000 100.0000000000 48 100 5636.9791666666 False False 3832 8639 4124 5468 6975 5174 6418 3934 5919 7212 6468 4628 5904 6068 5512 6255 4374 5120 6631 12031 4619 5941 5599 7889 7124 5397 6389 5983 5068 6811 5293 2705 4281 3972 7513 4437 6056 3974 4554 5740 4264 5802 7335 1592 5788 6453 3747 5563 6356 1907.5000000000 117 6356 34 33 1906.9500000000 1908.0800000000 1.1300000000 385 8626 1.0000000000 1 1 1907.5000000000 100.0000000000 33 100 299.0909090909 False False 616 1422 698 141 74 121 343 162 116 125 65 221 828 545 196 241 204 153 220 369 330 143 810 79 162 179 259 135 74 75 562 142 60 6357 1913.5400000000 117 6357 49 48 1912.7200000000 1915.0800000000 2.3600000000 386 2277 2.0000000000 1 1 1913.5400000000 100.0000000000 48 100 1621.9166666666 False False 4201 588 734 1294 1274 449 7900 982 1655 827 957 3981 1560 2235 1080 1525 891 913 4861 891 700 1251 569 1510 4766 1054 1766 751 3266 1000 5257 906 911 755 1326 890 1160 736 846 646 629 394 1380 995 1628 2265 606 1091 6358 1919.6600000000 117 6358 42 37 1919.0700000000 1920.4100000000 1.3400000000 389 3961 1.0000000000 1 1 1919.6600000000 100.0000000000 37 100 155.7837837837 False False 116 164 148 205 93 118 144 205 98 91 204 187 235 307 170 155 78 303 81 103 169 83 130 193 165 199 231 176 145 182 118 93 88 180 125 204 78 79a3773a-2d31-4e93-810d-9f040895a4ab NA A194006 101 True False False 1 6359 1929.7800000000 117 6359 48 48 1929.4200000000 1930.1900000000 0.7700000000 391 3215 0.8571428571 1 21 1929.7900000000 3304.6310992359 48 100 11135.8541666667 False False 7566 15858 7613 10244 12645 10258 11024 7723 9176 15850 12053 9757 12441 14011 12657 11656 8437 9278 10791 17426 12660 12275 13491 13548 11982 10497 11635 10050 11532 11670 10969 6082 11101 9038 13872 9746 11757 7792 10565 11531 10251 12441 14194 2691 10695 14574 9854 11564 6360 1934.7500000000 117 6360 41 39 1934.0100000000 1935.2900000000 1.2800000000 394 12891 1.0000000000 1 1 1934.7500000000 100.0000000000 39 100 1112.1282051282 False False 84 686 188 398 516 93 19381 102 653 242 84 188 180 273 86 320 98 293 478 78 84 377 149 178 103 132 129 93 185 300 674 117 174 307 14691 259 635 91 274 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 6361 1940.0000000000 117 6361 48 48 1939.3900000000 1940.5100000000 1.1200000000 397 1378 0.7956204379 29 137 1939.9200000000 2974.0755094766 48 100 15062.8958333333 False False 17689 24847 15230 12527 14946 14217 19754 22198 4856 5366 16943 15002 20177 11325 4370 26381 14351 24952 24851 28891 5134 25647 8249 17022 18668 23101 10070 24659 12166 16442 12144 15767 4365 10419 12890 19499 11556 21216 4288 24540 3406 14516 15803 11669 16335 9050 3361 12164 6362 1943.6000000000 117 6362 7 7 1943.0900000000 1943.8000000000 0.7100000000 398 10939 1.0000000000 1 1 1943.6000000000 100.0000000000 7 100 384.4285714285 False False 326 327 254 338 591 528 327 86853840-8490-4c46-9a98-0493810bcbc2 Gulonic acid Acid (Hexonic) M000598 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m1/s1 C00817 gulonate ffcc7b49-5d41-4f7b-aba3-0844d450ca1a Gulonic acid (6TMS) A196001 101 C24H60O7Si6 True False False 1 6363 1945.9100000000 117 6363 48 48 1945.1700000000 1946.5400000000 1.3700000000 399 396 0.3061224489 2 49 1946.0100000000 14320.9605840470 48 100 5534.9166666666 False False 19855 46421 11647 2250 2091 2527 4717 5642 5974 1507 4341 3826 3793 1416 1530 1752 17196 2772 2066 797 1793 6119 1565 7815 1990 3849 1734 5980 2346 14912 2568 16483 1549 1591 1950 4643 2422 4399 1448 1644 932 3779 2642 20907 2966 2128 1345 2057 6364 1952.8700000000 117 6364 51 47 1952.3300000000 1953.3600000000 1.0300000000 400 7926 1.0000000000 1 1 1952.8700000000 100.0000000000 47 100 246.9148936170 False False 121 143 100 221 282 160 171 180 64 585 364 183 224 230 297 200 253 150 134 220 529 285 347 219 326 233 261 141 285 138 124 169 244 280 219 266 140 187 266 234 266 120 1126 188 292 111 327 6365 1959.3200000000 117 6365 74 46 1958.3300000000 1961.1400000000 2.8100000000 402 5600 1.0000000000 1 1 1959.3200000000 100.0000000000 46 100 244.1086956521 False False 302 723 337 236 230 177 208 228 286 129 228 294 171 105 339 75 369 449 334 225 90 322 193 292 221 279 221 367 183 314 185 385 65 120 176 259 179 164 76 315 272 272 351 185 154 144 6366 1963.0600000000 117 6366 7 7 1962.9700000000 1963.2500000000 0.2800000000 403 7051 1.0000000000 1 1 1963.0600000000 100.0000000000 7 100 234.7142857142 False False 101 51 467 257 315 222 230 6367 1969.9700000000 117 6367 53 48 1969.4800000000 1970.5000000000 1.0200000000 405 6444 1.0000000000 2 3 1969.7500000000 129.5687802897 48 100 395.8333333333 False False 225 483 228 375 344 456 454 436 380 542 395 494 423 381 503 466 436 363 374 422 583 503 491 323 349 449 413 327 391 281 447 231 482 423 378 381 416 341 482 403 330 314 300 190 365 437 480 310 ef258448-bb27-433e-84f8-8891061b9358 Galactonic acid Acid (Hexonic) M000596 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1 576-36-3 ChEBI:16534 C00880 galactonate fd9fb30f-5f8d-486c-815c-90749331bb20 Galactonic acid (6TMS) A199002 101 C24H60O7Si6 True False False 1 6368 1977.1800000000 117 6368 48 48 1976.9400000000 1977.6000000000 0.6600000000 407 128 0.8800000000 5 50 1977.1600000000 1858.8196335351 48 100 4019.4583333333 False False 3027 6067 3742 3773 3955 4044 4217 3995 3400 4599 4524 3863 4677 4044 4634 5165 3521 4563 3784 2094 4975 4805 4766 4872 3579 3628 4653 4801 3917 3033 3686 2509 4289 3755 4164 3840 4072 3109 4204 4674 3034 4147 4347 3080 3846 4258 3881 3322 6369 1986.7400000000 117 6369 50 47 1986.1100000000 1987.1800000000 1.0700000000 411 11050 1.0000000000 1 1 1986.7400000000 100.0000000000 47 100 352.2765957446 False False 412 858 462 270 365 320 323 468 214 210 405 307 336 210 148 623 426 503 543 766 154 525 92 500 397 498 200 523 235 434 305 361 149 258 172 472 274 349 126 432 115 283 379 354 358 179 264 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 6370 1997.3300000000 117 6370 46 46 1996.9400000000 1997.8100000000 0.8700000000 413 453 0.8606557377 20 122 1997.3900000000 1918.7442945990 46 100 8311.7826086956 False False 13236 19488 5861 7052 7425 9306 10532 3577 6795 10860 7737 8120 5844 7360 9485 16562 9562 8305 8042 13539 6683 11008 5676 8372 6834 11320 7844 8378 6447 7869 7171 5110 6407 7334 6076 6400 7541 9702 3884 7224 9704 12271 7531 6627 5435 4806 6371 2007.4400000000 117 6371 23 18 2006.6300000000 2008.3800000000 1.7500000000 416 8876 1.0000000000 1 1 2007.4400000000 100.0000000000 18 100 98.1666666666 False False 61 76 62 160 101 51 97 62 68 116 224 80 136 65 115 107 62 124 6372 2015.0800000000 117 6372 102 53 2013.1600000000 2017.1000000000 3.9400000000 419 9979 1.0000000000 1 1 2015.0800000000 100.0000000000 53 100 132.5849056603 False False 132 79 126 96 130 114 123 153 233 129 114 124 124 156 117 164 93 179 68 233 103 112 208 96 98 83 122 105 116 137 130 140 119 171 166 106 73 143 124 110 98 78 100 195 109 178 149 141 224 178 154 110 164 6373 2021.0600000000 117 6373 27 23 2020.4700000000 2021.8800000000 1.4100000000 422 5848 1.0000000000 1 1 2021.0600000000 100.0000000000 23 100 187.4347826086 False False 73 100 183 64 134 79 92 80 119 2225 61 67 62 56 172 71 72 91 185 95 64 100 66 6374 2027.0100000000 117 6374 83 47 2025.9300000000 2027.9400000000 2.0100000000 423 6338 1.0000000000 1 1 2027.0100000000 100.0000000000 47 100 105.5531914893 False False 166 102 109 125 92 116 90 112 67 147 79 88 101 73 107 94 135 91 76 110 176 149 120 87 112 150 121 90 64 104 88 104 78 108 100 109 112 125 86 63 76 163 106 105 96 81 108 ba71c79b-c9b1-451a-a5be-b480b5cc7d0c Palmitic acid Acid (Fatty acid trimethylsilyl ester) M000483 101 n- C16H32O2 InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) 57-10-3 CHEBI:15756 C00249 palmitic acid e8976ad5-04d7-4c42-8897-efcb2ca0a171 Hexadecanoic acid (1TMS) A205001 101 C19H40O2Si True False False 1 6375 2044.2300000000 117 6375 55 55 2043.9700000000 2044.5300000000 0.5600000000 429 3725 0.4666666666 1 15 2044.2300000000 12728.2065870694 55 100 8828.3090909090 False False 7573 7303 7858 9421 8325 8102 7846 6934 7776 9536 8202 8998 7106 7632 7268 7625 8295 8117 10522 8330 9995 7251 7359 7595 8274 9491 8094 37056 8691 7880 7966 8738 8168 8904 7612 7876 8063 8835 8813 8427 7550 8427 8539 9661 7915 11142 9984 7020 7677 7662 7730 8902 8288 9204 7999 6376 2053.1800000000 117 6376 57 37 2052.0700000000 2054.5500000000 2.4800000000 431 14086 1.0000000000 1 1 2053.1800000000 100.0000000000 37 100 98.2432432432 False False 79 104 91 101 71 86 84 109 93 67 110 110 116 107 104 135 97 96 123 134 92 147 91 115 77 108 90 100 77 152 63 109 71 70 87 95 74 6377 2061.6100000000 117 6377 45 35 2060.8900000000 2062.2300000000 1.3400000000 435 10438 1.0000000000 1 1 2061.6100000000 100.0000000000 35 100 214.7714285714 False False 276 79 184 137 130 241 332 109 440 238 271 95 385 406 108 301 390 90 434 61 102 127 476 64 212 214 106 248 143 208 102 94 291 273 150 6378 2070.8200000000 117 6378 48 48 2070.6000000000 2071.1000000000 0.5000000000 438 2804 0.8369565217 6 92 2070.8100000000 2649.0974278869 48 100 5998.9791666666 False False 5357 10546 5957 6145 6280 5391 6983 6002 4915 5532 6381 5803 7134 6447 4217 8319 6029 7121 6710 8115 4391 7641 6387 7778 5012 6362 6503 7132 6134 4003 5858 5313 3710 5602 5972 6121 5872 5705 4318 8087 3129 5822 6236 4962 5907 5100 4086 5424 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 6379 2078.5400000000 117 6379 48 48 2078.0900000000 2078.9500000000 0.8600000000 441 3994 0.8066298342 26 181 2078.5000000000 4263.7910484571 48 100 15999.5833333333 False False 9268 19293 9496 15803 15571 15730 20562 18088 14634 14405 15133 17276 19990 17214 12071 22361 8747 19815 21022 21838 13426 20456 15372 18815 20659 19279 15832 24676 15918 11267 15355 8514 12243 13834 18004 19227 18012 16555 12202 21679 9000 16583 15639 8202 16397 15314 10229 16974 6380 2084.3500000000 117 6380 13 13 2083.9900000000 2084.8900000000 0.9000000000 442 9350 1.0000000000 1 1 2084.3500000000 100.0000000000 13 100 80.3076923076 False False 91 61 56 91 84 71 61 80 95 64 98 106 86 12d39077-7a6c-4ba8-9ebb-cfff87cd9770 NA211001 A211001 101 True False False 1 6381 2089.9700000000 117 6381 48 48 2089.7000000000 2090.1800000000 0.4800000000 445 858 0.8275862068 5 29 2090.0000000000 7578.2852306626 48 100 4577.1666666666 False False 5666 12896 6273 3841 3827 4131 4499 4907 2043 4084 4924 4132 4699 4045 3815 5146 7761 5019 4822 3318 4435 5197 4359 5453 4009 4349 4167 5396 3946 5222 3940 5804 4105 3575 4209 4296 3978 3877 4134 5187 2769 4460 4462 2915 4167 4472 3442 3531 6382 2097.1600000000 117 6382 58 50 2096.3300000000 2097.8100000000 1.4800000000 446 13628 1.0000000000 1 1 2097.1600000000 100.0000000000 50 100 173.3000000000 False False 256 176 121 151 123 164 185 160 247 248 161 100 184 109 236 123 193 85 151 128 183 241 260 210 171 136 154 173 199 156 222 185 169 217 185 111 254 177 155 83 221 170 71 191 190 214 136 191 195 144 1ee4abba-feaa-4032-b9d3-b960ce150775 NA A211007 101 True False False 1 6383 2105.5400000000 117 6383 51 46 2104.9300000000 2106.0600000000 1.1300000000 449 4283 1.0000000000 4 4 2105.5300000000 100.0000000000 46 100 229.9347826086 False False 223 423 215 192 200 192 282 239 188 190 231 263 217 214 357 229 274 285 119 256 288 197 259 205 239 204 326 249 259 220 216 216 196 247 209 201 215 192 256 144 218 235 195 206 224 172 2395861c-e5f9-4278-abed-474743154c45 NA213001 A213001 101 True False False 1 6384 2112.6900000000 117 6384 55 48 2112.2000000000 2113.5200000000 1.3200000000 450 4297 0.8571428571 7 7 2112.4900000000 100.0000000000 48 100 364.5625000000 False False 376 819 280 317 305 326 326 293 218 427 347 280 351 337 386 380 458 508 326 206 453 344 298 544 294 311 336 567 221 412 339 455 442 245 393 309 332 265 559 443 400 385 319 311 250 325 346 335 6385 2114.6200000000 117 6385 9 7 2114.2000000000 2115.0200000000 0.8200000000 451 12351 0.6666666666 3 3 2114.5400000000 100.0000000000 7 100 118.4285714285 False False 79 209 65 103 107 203 63 6386 2118.8500000000 117 6386 50 48 2118.3700000000 2119.3600000000 0.9900000000 452 1799 2.0000000000 1 1 2118.8500000000 100.0000000000 48 100 353.2708333333 False False 391 1076 186 257 271 257 321 197 168 529 241 174 246 432 388 351 509 481 327 80 504 194 561 587 313 317 299 563 236 448 296 461 515 157 420 231 297 106 613 438 389 420 264 270 161 320 345 350 6387 2130.2400000000 117 6387 48 48 2129.9900000000 2130.6200000000 0.6300000000 456 2650 0.8958333333 6 48 2130.2300000000 1009.7723743938 48 100 2753.2708333333 False False 2916 2884 2918 2786 2496 2852 2770 2993 2651 2755 2926 2846 2995 2570 2426 3022 3196 3022 3060 3408 2661 3299 2853 3066 2385 2654 2851 3104 2840 2330 2769 2677 2368 2631 2558 2895 2855 2808 2609 3058 1734 2638 2616 2378 2762 2642 2237 2387 6388 2136.8100000000 117 6388 48 48 2136.2400000000 2137.3200000000 1.0800000000 457 1624 0.9180327868 3 61 2136.8000000000 2707.8610764928 48 100 127326.3541666670 False False 132034 83650 132582 137472 129613 133907 127886 129988 127455 134710 134437 132351 128298 135408 136155 117237 123553 126296 124474 120740 131739 123741 132014 121786 127001 121474 124934 126602 134893 116438 129488 137513 120795 133937 136157 133912 138979 135748 129734 113900 87190 131073 126084 121634 145720 134105 126621 120207 6389 2140.9400000000 117 6389 8 7 2140.8000000000 2141.1200000000 0.3200000000 460 7408 1.0000000000 1 1 2140.9400000000 100.0000000000 7 100 145.5714285714 False False 90 165 108 95 159 299 103 52da2f72-199e-4cd2-b190-f9f74f93e5bd NA A216006 101 True False False 1 6390 2151.6400000000 117 6390 48 48 2151.1300000000 2152.0100000000 0.8800000000 462 4449 0.6666666666 4 9 2151.5800000000 658.3371519190 48 100 1599.1250000000 False False 1513 2984 1622 1511 1490 1425 1906 1698 1243 1415 1518 1656 1880 1325 1044 2251 1787 2340 1716 2399 1084 1911 1414 2305 1614 1739 1497 2395 1579 1212 1490 1530 1029 1398 1446 1686 1304 1417 1097 1870 865 1453 1652 1177 1664 1479 1285 1443 6391 2156.6000000000 117 6391 51 48 2156.1600000000 2157.2000000000 1.0400000000 463 14399 1.0000000000 1 1 2156.6000000000 100.0000000000 48 100 239.1666666666 False False 302 595 358 217 216 88 139 206 202 241 258 252 315 193 182 368 166 380 264 358 160 307 229 292 186 223 84 400 224 196 252 256 191 213 209 240 166 205 211 333 92 196 226 292 245 232 171 149 6392 2165.1100000000 117 6392 67 42 2164.0700000000 2165.8900000000 1.8200000000 466 10361 1.0000000000 1 1 2165.1100000000 100.0000000000 42 100 132.3095238095 False False 76 138 155 118 137 134 119 117 108 127 113 150 113 203 171 79 185 172 106 94 89 122 117 95 124 136 154 168 74 114 262 174 125 128 128 114 124 88 167 95 120 224 6393 2174.2900000000 117 6393 52 48 2173.6900000000 2174.7700000000 1.0800000000 467 11619 1.0000000000 1 1 2174.2900000000 100.0000000000 48 100 261.7916666666 False False 214 364 265 247 261 322 257 260 232 244 251 230 256 291 302 308 196 345 282 345 247 305 207 333 222 318 291 342 258 182 309 156 273 260 264 257 273 272 197 364 151 229 229 82 305 334 231 203 6394 2181.7600000000 117 6394 57 43 2181.0000000000 2182.5600000000 1.5600000000 469 7699 1.0000000000 1 1 2181.7600000000 100.0000000000 43 100 100.1860465116 False False 94 99 97 90 119 104 83 75 132 85 123 102 145 80 124 127 102 111 144 76 123 62 99 130 138 69 94 127 110 98 122 97 125 68 123 70 61 60 80 71 102 76 91 6395 2188.9900000000 117 6395 31 21 2187.5100000000 2190.8400000000 3.3300000000 470 9511 1.0000000000 1 1 2188.9900000000 100.0000000000 21 100 81.9523809523 False False 91 101 68 67 150 70 100 62 62 68 68 71 78 70 71 72 86 75 115 60 116 6396 2193.2000000000 117 6396 29 26 2192.6100000000 2194.0800000000 1.4700000000 472 5192 1.0000000000 1 1 2193.2000000000 100.0000000000 26 100 98.9230769230 False False 102 151 90 76 105 168 85 70 140 104 113 103 151 104 76 82 57 79 67 110 79 104 100 69 109 78 6397 2199.7000000000 117 6397 93 55 2198.3000000000 2200.6400000000 2.3400000000 475 6666 1.0000000000 1 1 2199.7000000000 100.0000000000 55 100 133.3636363636 False False 124 153 125 129 140 130 152 60 161 93 117 134 81 136 93 159 133 152 113 157 116 151 178 137 208 113 187 168 172 109 80 146 167 163 144 174 139 128 129 114 153 164 91 129 133 100 84 103 156 119 139 142 126 154 77 6398 2205.9400000000 117 6398 8 8 2205.4500000000 2206.4200000000 0.9700000000 476 14866 1.0000000000 1 1 2205.9400000000 100.0000000000 8 100 92.7500000000 False False 123 58 91 113 69 134 86 68 6399 2216.2600000000 117 6399 48 48 2215.6400000000 2216.8800000000 1.2400000000 477 1362 0.7857142857 6 14 2216.3600000000 345.5357016826 48 100 880.2083333333 False False 756 1420 814 849 880 917 953 957 837 827 1006 962 970 886 756 1103 916 1232 1019 1334 740 1215 1275 767 980 921 1166 870 537 902 743 789 673 667 996 907 701 624 1128 490 105 865 928 663 897 913 651 743 c6a8783c-05d6-4101-ac8d-a24671bbcf2e D222462 A222008 101 True False False 1 6400 2223.1200000000 117 6400 49 48 2222.6700000000 2223.6600000000 0.9900000000 478 5096 0.9090909090 6 11 2223.1400000000 195.3351281805 48 100 486.4166666666 False False 364 722 410 550 501 443 574 502 429 493 540 502 508 429 389 624 453 605 490 685 434 593 632 591 397 501 467 639 517 350 473 405 395 458 488 504 475 500 392 623 303 491 508 289 487 462 362 399 cd7993ea-ad14-452a-a907-33376cc98790 Stearic acid Acid (Fatty acid trimethylsilyl ester) M000485 101 n- C18H36O2 InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) 57-11-4 ChEBI:28842 C01530 stearic acid f634c736-39e8-4323-8155-fa3cc26ac9e3 Octadecanoic acid (1TMS) A225002 101 C21H44O2Si True False False 1 6401 2241.5100000000 117 6401 53 53 2240.5700000000 2242.0600000000 1.4900000000 483 3269 1.0000000000 1 11 2240.9800000000 2978.1473090409 53 100 16531.8113207547 False False 13062 15167 17361 17689 13875 16611 12075 14332 15013 18948 21790 12719 13752 16129 14577 15156 19404 19205 16890 18370 13858 16904 14362 17280 14876 31413 15858 16850 15365 15833 14117 19761 16879 14745 14942 16817 16512 20672 13860 16608 14454 21791 15888 15278 21164 12665 17573 17455 16642 16351 14939 14899 17450 6402 2255.6600000000 117 6402 51 48 2254.9200000000 2256.4400000000 1.5200000000 488 4742 2.0000000000 1 1 2255.6600000000 100.0000000000 48 100 449.3333333333 False False 502 1033 521 432 436 397 463 423 226 496 451 388 409 486 438 528 517 503 459 364 442 424 477 537 325 399 480 540 393 434 467 436 446 452 476 438 422 416 457 446 358 398 466 276 417 435 483 356 3fcdcc5c-e3f7-4a2a-b064-f4c0545bcee0 D226501 A226014 101 True False False 1 6403 2263.1100000000 117 6403 47 47 2262.5900000000 2263.6700000000 1.0800000000 490 5897 1.0000000000 2 10 2263.1400000000 923.9907426726 47 100 2179.2765957446 False False 2134 1993 2071 1968 2089 2358 2974 1776 1440 2158 2171 2941 1855 1733 2939 2379 3260 2588 3031 1587 2569 1818 3010 2269 2222 2240 3448 2232 1690 2300 2107 1542 2172 2088 2321 2066 2292 1401 2614 1095 2196 2197 1725 2123 2256 1492 1496 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 6404 2278.2400000000 117 6404 48 48 2277.5900000000 2278.8500000000 1.2600000000 492 1494 0.8173913043 3 115 2278.2100000000 19597.8440898990 48 100 117566.2291666670 False False 97976 117236 118785 115702 118045 115757 129176 123840 113363 117158 130821 120263 125181 117652 107136 130703 124286 134650 126773 135604 105678 141912 122965 133900 109527 127628 128706 136654 121089 88607 128020 100144 99574 120842 118347 121852 118573 119799 100195 133714 72409 115541 121968 84903 122018 120266 98855 109386 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 6405 2283.7900000000 117 6405 51 51 2282.5700000000 2284.6000000000 2.0300000000 493 2494 0.6338028169 6 71 2283.7700000000 3864.3394770275 51 100 11018.1568627451 False False 9293 18693 9828 11236 10995 11686 13845 11936 191 10396 11081 13158 483 11393 12651 10082 9344 15632 11987 14538 13003 16705 10178 14413 11437 15379 10147 12869 11880 13194 11363 7374 11980 9179 9678 10979 10479 12296 12671 10534 9108 14876 87 6234 12767 12212 8136 12183 12549 9637 9951 6406 2288.4700000000 117 6406 8 7 2288.2000000000 2288.7600000000 0.5600000000 495 12966 1.0000000000 1 1 2288.4700000000 100.0000000000 7 100 158.1428571428 False False 170 176 76 242 88 258 97 202e4ec3-8441-447c-9298-cec00ed974f5 D230150 A230012 101 True False False 1 6407 2293.6100000000 117 6407 48 48 2293.2900000000 2293.9900000000 0.7000000000 499 3876 0.6666666666 2 21 2293.6100000000 1659.0092358378 48 100 3121.3541666666 False False 2339 5111 2782 2968 3203 3023 3952 2244 2890 3121 3324 3259 2997 3295 2321 4130 2617 3827 3714 4315 2401 3698 3165 3729 3124 3724 3016 3901 3066 2296 3110 1777 2443 2985 3246 3342 3259 2996 2659 4293 2030 3242 3381 2164 3188 2821 2323 3014 6408 2300.8200000000 117 6408 43 32 2299.7300000000 2301.8200000000 2.0900000000 500 10885 1.0000000000 1 1 2300.8200000000 100.0000000000 32 100 135.7500000000 False False 79 222 79 145 100 164 213 168 125 75 154 119 207 96 57 111 105 82 156 154 165 191 141 97 264 187 104 114 79 122 178 91 6409 2305.3300000000 117 6409 17 13 2304.7300000000 2305.9800000000 1.2500000000 501 12199 1.0000000000 1 1 2305.3300000000 100.0000000000 13 100 210.9230769230 False False 115 140 485 141 444 260 83 186 108 122 126 416 116 6410 2315.9800000000 117 6410 11 10 2315.6900000000 2316.5000000000 0.8100000000 503 8002 1.0000000000 1 1 2315.9800000000 100.0000000000 10 100 129.2000000000 False False 65 103 96 245 276 99 77 88 100 143 6411 2319.8800000000 117 6411 46 38 2318.7100000000 2320.8400000000 2.1300000000 504 9462 1.0000000000 1 1 2319.8800000000 100.0000000000 38 100 136.0526315789 False False 172 73 71 161 105 215 70 85 182 84 62 113 105 135 161 114 158 159 78 220 259 116 214 97 163 99 53 143 167 117 129 237 107 87 213 82 93 271 cdf15815-3903-4fe0-9548-093eea1d517f NA A234001 101 True False False 1 6412 2326.4900000000 117 6412 55 55 2325.9700000000 2326.9600000000 0.9900000000 505 0 0.6296296296 5 27 2326.4900000000 3295.1868132554 55 100 2414.1818181818 False False 4516 2521 1060 1259 3033 1350 744 135 8705 5299 3186 533 212 2129 9370 1282 5201 824 4005 1554 1478 6916 779 1364 1749 2123 2247 1809 7087 1708 280 3319 980 3342 285 2130 8680 1307 1298 450 1351 487 1541 414 1256 1050 861 2272 3745 1317 544 2586 7679 966 462 6413 2337.8900000000 117 6413 56 43 2336.7400000000 2338.9000000000 2.1600000000 508 13755 1.0000000000 1 1 2337.8900000000 100.0000000000 43 100 112.5581395348 False False 101 226 100 123 89 173 102 146 140 139 97 74 100 98 176 101 141 128 144 83 123 101 119 85 175 95 70 106 107 84 105 105 114 104 98 156 98 91 76 70 113 68 96 6414 2342.7400000000 117 6414 50 48 2341.9600000000 2343.3700000000 1.4100000000 512 14753 1.0000000000 1 1 2342.7400000000 100.0000000000 48 100 408.9166666666 False False 315 630 281 465 461 276 527 344 423 515 411 389 415 473 197 575 377 364 469 562 409 507 435 362 509 509 409 470 479 344 273 386 352 265 415 392 427 285 457 513 425 512 520 111 274 405 243 471 bdba1211-1afe-4cf4-8ed6-509bff3a2b57 NA A237001 101 True False False 1 6415 2351.9000000000 117 6415 50 50 2351.4300000000 2352.3500000000 0.9200000000 514 3635 0.7884615384 12 52 2352.0200000000 1235.3887336553 50 100 3181.6400000000 False False 5602 11284 9503 2014 2938 2327 3159 2798 2567 2267 3900 100 2615 2407 2586 1702 3170 51 8459 2951 2845 3606 2680 4033 3075 4283 2036 2936 2866 3590 1945 4425 2249 5175 2856 1792 2117 2320 2839 2212 2796 2926 1333 3266 2589 4802 2123 3338 1824 1805 6416 2363.9000000000 117 6416 14 11 2363.1200000000 2364.4900000000 1.3700000000 516 12774 1.0000000000 1 1 2363.9000000000 100.0000000000 11 100 91.8181818181 False False 120 117 96 103 64 96 89 63 60 140 62 6417 2380.9900000000 117 6417 59 47 2380.2100000000 2381.9900000000 1.7800000000 521 8888 1.0000000000 1 1 2380.9900000000 100.0000000000 47 100 187.3404255319 False False 156 392 251 147 136 236 170 235 181 198 224 155 232 189 167 211 409 208 319 86 273 131 136 237 214 148 246 267 225 94 191 164 233 100 102 127 191 54 204 126 158 123 105 215 174 147 118 6418 2400.8300000000 117 6418 48 48 2400.4200000000 2401.1700000000 0.7500000000 525 3540 2.0000000000 1 1 2400.8300000000 100.0000000000 48 100 1574.1250000000 False False 1220 2885 2183 1421 1272 1367 1605 1917 950 1045 1732 1464 1556 1112 1013 2490 1675 2789 2237 2232 978 2191 1353 1958 1560 1784 1438 2533 1176 1667 1487 1568 1196 1448 1182 1540 1487 1584 880 1893 733 1652 1774 1358 1466 1504 1026 977 6419 2434.5700000000 117 6419 55 51 2433.7500000000 2435.5700000000 1.8200000000 534 5839 1.0000000000 1 1 2434.5700000000 100.0000000000 51 100 166.8235294117 False False 208 487 168 119 136 143 205 109 137 109 247 77 203 195 158 79 123 205 178 136 213 114 126 201 161 172 178 90 173 144 217 178 133 191 113 90 199 139 73 66 107 245 164 615 191 165 180 108 71 135 134 6420 2450.5200000000 117 6420 64 55 2449.1300000000 2451.4700000000 2.3400000000 537 6329 1.0000000000 1 1 2450.5200000000 100.0000000000 55 100 243.3636363636 False False 335 365 124 431 94 148 268 119 106 189 77 310 110 291 437 349 394 218 145 338 435 231 178 175 132 296 359 621 180 112 128 311 204 272 142 189 404 261 129 175 273 248 113 187 286 257 144 423 363 229 391 135 217 206 131 6421 2470.4600000000 117 6421 64 48 2469.3200000000 2471.4600000000 2.1400000000 543 6181 0.4000000000 3 5 2470.5200000000 102.8803026044 48 100 154.3750000000 False False 102 225 161 172 131 166 153 155 111 96 198 131 161 116 91 231 149 193 228 248 137 220 122 202 131 200 133 297 141 173 125 152 80 110 154 193 153 192 111 193 59 114 163 114 165 173 104 81 6422 2489.2400000000 117 6422 21 16 2488.2600000000 2490.1300000000 1.8700000000 545 14103 1.0000000000 1 1 2489.2400000000 100.0000000000 16 100 72.0000000000 False False 91 64 81 62 71 82 88 63 69 68 115 55 59 70 57 57 6423 2511.4700000000 117 6423 32 21 2510.4000000000 2512.6400000000 2.2400000000 548 10377 1.0000000000 1 1 2511.4700000000 100.0000000000 21 100 81.4761904761 False False 72 68 82 70 128 77 60 65 63 102 85 55 83 138 90 80 69 59 96 74 95 6424 2526.6800000000 117 6424 18 15 2525.2300000000 2527.2800000000 2.0500000000 551 12051 1.0000000000 1 1 2526.6800000000 100.0000000000 15 100 72.2000000000 False False 59 137 82 57 59 79 75 52 72 63 83 72 80 56 57 6425 2548.2100000000 117 6425 51 42 2547.2300000000 2548.9100000000 1.6800000000 555 8226 1.0000000000 1 1 2548.2100000000 100.0000000000 42 100 184.3333333333 False False 149 124 232 164 197 104 208 137 188 204 182 273 270 282 241 102 283 261 164 118 127 181 202 215 186 79 126 222 240 122 153 176 175 201 202 161 116 166 195 156 298 160 6426 2552.8700000000 117 6426 9 8 2552.4100000000 2553.0700000000 0.6600000000 556 9338 1.0000000000 2 2 2552.8000000000 100.0000000000 8 100 198.3750000000 False False 198 390 227 215 64 141 202 150 6427 2564.7200000000 117 6427 48 48 2564.2500000000 2565.1100000000 0.8600000000 559 4784 1.0000000000 1 2 2564.7200000000 280.5036656573 48 100 1738.8125000000 False False 1821 3163 1980 1615 1631 1667 1522 2002 1124 1734 1858 1480 1777 1683 2140 1709 2006 2163 1757 1533 1910 1856 1711 1887 1289 1515 2008 1799 1426 1864 1635 1721 1728 2194 1494 1594 1577 1530 1934 1694 1016 1861 1840 1188 1643 2181 1820 1183 6428 2577.3700000000 117 6428 42 38 2576.5500000000 2578.3000000000 1.7500000000 561 2088 3.0000000000 1 2 2577.2600000000 101.8555004624 38 100 207.0000000000 False False 284 382 68 59 129 99 208 245 315 287 380 162 282 301 144 85 112 277 299 292 68 258 187 228 131 401 144 88 194 193 94 222 300 274 161 317 130 66 6429 2586.2300000000 117 6429 12 10 2585.5000000000 2586.9300000000 1.4300000000 563 14736 1.0000000000 1 1 2586.2300000000 100.0000000000 10 100 97.3000000000 False False 90 73 97 60 286 75 61 77 87 67 a3b49fa6-c8fd-43f1-a601-41f153b3442b D260482 A260006 101 True False False 1 6430 2601.8500000000 117 6430 55 55 2601.2800000000 2602.4200000000 1.1400000000 566 4605 1.0000000000 4 4 2601.9000000000 100.0000000000 55 100 698.7454545454 False False 799 580 704 827 549 841 656 383 767 776 630 615 353 722 584 906 756 556 984 529 508 867 751 569 728 926 753 804 942 474 495 854 908 588 648 787 906 798 773 715 640 867 751 593 646 894 559 468 580 615 576 718 853 877 483 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 6431 2616.6100000000 117 6431 49 49 2615.9100000000 2617.0900000000 1.1800000000 569 1103 0.9310344827 6 87 2616.6300000000 9224.9209417313 49 100 65583.9795918367 False False 65851 57931 65039 60905 69059 63544 63015 82 66521 77373 81867 60920 506 68551 66347 69231 89991 63159 63738 65832 63870 65818 79858 65906 76231 64698 61243 62923 69462 67302 79039 61413 66538 69127 84608 72967 63301 66133 62929 65208 78464 63479 61721 68636 64759 74061 66189 80733 67537 6432 2620.2400000000 117 6432 26 26 2619.1600000000 2620.8700000000 1.7100000000 569 1128 0.4761904761 4 21 2619.6400000000 1404.4868411044 26 100 40884.0000000000 False False 8506 50926 31595 19948 55901 64987 48513 33473 32648 77751 7260 63026 50965 34006 57557 26360 73009 43904 17164 16535 60013 31966 37459 23808 66733 28971 6433 2621.6300000000 117 6433 19 19 2621.3400000000 2622.4700000000 1.1300000000 569 1109 0.4736842105 2 19 2621.6600000000 5667.6895647786 19 100 45259.3684210526 False False 45921 58382 56764 50723 8117 57084 54915 56264 53883 62784 32486 47262 54547 4855 58165 49223 44893 58161 5499 6434 2625.6000000000 117 6434 18 17 2624.7100000000 2626.4700000000 1.7600000000 571 5726 1.0000000000 1 1 2625.6000000000 100.0000000000 17 100 8302.8235294117 False False 68765 75 97 68 65 71186 97 94 59 53 93 92 80 110 80 54 80 6435 2627.3900000000 117 6435 20 19 2626.7900000000 2628.5100000000 1.7200000000 571 7530 1.0000000000 1 2 2627.0000000000 145.1734927766 19 100 4265.8947368421 False False 69 79484 127 67 51 94 82 98 86 100 83 84 91 87 95 86 86 75 107 6436 2633.7400000000 117 6436 8 8 2633.1000000000 2634.3000000000 1.2000000000 572 13965 1.0000000000 1 1 2633.7400000000 100.0000000000 8 100 90.8750000000 False False 62 69 90 80 81 78 63 204 6437 2637.6800000000 117 6437 10 9 2637.3800000000 2638.4800000000 1.1000000000 574 14209 1.0000000000 1 1 2637.6800000000 100.0000000000 9 100 88.3333333333 False False 115 74 71 54 110 101 93 99 78 6438 2639.2100000000 117 6438 10 10 2638.8400000000 2639.8200000000 0.9800000000 574 10317 1.0000000000 1 1 2639.2100000000 100.0000000000 10 100 82.3000000000 False False 82 64 62 90 72 113 74 64 90 112 6439 2648.8600000000 117 6439 72 46 2648.0800000000 2650.2900000000 2.2100000000 578 11839 1.0000000000 1 1 2648.8600000000 100.0000000000 46 100 233.8913043478 False False 95 183 256 218 248 241 282 153 243 203 227 324 216 385 388 148 289 113 179 312 265 193 163 229 201 241 272 224 115 292 116 270 358 224 283 272 279 315 213 167 162 183 264 265 312 178 0395cf9d-b000-48f1-b131-2a0fa4bbdfb7 NA A269002 101 True False False 1 6440 2657.2600000000 117 6440 50 50 2656.6500000000 2657.8000000000 1.1500000000 580 3408 0.8064516129 9 31 2657.2200000000 1871.3863109881 50 100 945.0200000000 False False 1209 1647 961 682 1028 1079 1153 1036 661 745 1146 122 1002 924 688 983 937 1465 1182 999 1390 1016 1050 740 983 755 1187 845 1112 581 1193 1314 1208 1025 681 681 1099 735 1086 742 1133 205 206 904 836 934 1611 876 944 530 6441 2664.5600000000 117 6441 8 8 2664.1800000000 2664.7700000000 0.5900000000 582 9359 1.0000000000 1 1 2664.5600000000 100.0000000000 8 100 66.7500000000 False False 73 74 54 69 91 61 54 58 6442 2674.4200000000 117 6442 9 8 2673.9700000000 2675.1200000000 1.1500000000 585 4518 1.0000000000 1 1 2674.4200000000 100.0000000000 8 100 84.0000000000 False False 132 81 74 62 81 89 65 88 6443 2684.6200000000 117 6443 54 49 2683.9100000000 2685.3700000000 1.4600000000 588 6294 3.0000000000 1 1 2684.6200000000 100.0000000000 49 100 370.5918367346 False False 302 588 453 328 449 461 500 387 244 256 331 69 438 423 321 496 431 498 395 447 557 245 341 267 422 337 334 335 404 291 356 473 407 382 312 295 380 282 438 261 452 114 345 334 323 605 352 384 314 6444 2693.9100000000 117 6444 50 40 2692.1400000000 2695.0000000000 2.8600000000 591 13326 1.0000000000 1 1 2693.9100000000 100.0000000000 40 100 214.8500000000 False False 382 537 173 383 75 90 58 197 298 282 335 331 115 193 334 242 107 80 142 306 342 401 69 234 160 247 120 156 474 115 64 158 182 74 119 198 247 133 316 125 6445 2698.0400000000 117 6445 31 28 2697.1100000000 2698.6900000000 1.5800000000 593 11061 1.0000000000 1 1 2698.0400000000 100.0000000000 28 100 194.3214285714 False False 101 120 95 376 112 85 310 94 484 281 205 106 146 188 164 243 346 144 192 182 259 146 109 120 318 75 267 173 6446 2713.2000000000 117 6446 58 47 2711.7500000000 2714.2100000000 2.4600000000 597 12240 1.0000000000 1 1 2713.2000000000 100.0000000000 47 100 245.2340425531 False False 679 1340 536 132 103 113 209 187 91 89 129 80 207 85 90 257 1268 288 262 210 126 199 63 279 116 177 87 367 137 628 61 854 75 75 191 167 99 116 97 197 64 220 106 346 98 79 147 695ee371-8df9-4915-942e-8b5ea4c7cf09 Trehalose, alpha,alpha'- Sugar (Disaccharide) M000671 101 D-, alpha-, D- alpha'- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 99-20-7 ChEBI:16551 C01083 trehalose 1a695ffd-3a06-4b79-a4c1-a600d9563358 Trehalose, alpha,alpha'-, D- (8TMS) A274002 101 C36H86O11Si8 True False False 1 6447 2719.9000000000 117 6447 48 48 2719.3900000000 2720.4500000000 1.0600000000 598 964 0.8709677419 8 31 2719.8500000000 527.6920760552 48 100 1623.7916666666 False False 1098 2297 1077 1756 1657 1852 1925 2180 1534 1532 1996 1638 1911 1708 1169 2017 1131 1840 1836 2201 1419 1880 1837 1966 1521 1591 1768 1877 1387 1397 1417 1019 1300 1228 1737 1708 1932 1681 1186 2058 852 1802 1785 994 1751 1626 1152 1716 6448 2731.6400000000 117 6448 48 48 2730.9800000000 2732.2500000000 1.2700000000 600 2493 2.0000000000 1 1 2731.6400000000 100.0000000000 48 100 555.9375000000 False False 581 1175 579 527 540 552 602 735 358 323 704 516 697 438 364 837 702 815 820 613 338 849 440 447 636 716 453 551 500 646 590 664 282 587 406 686 461 655 210 661 172 511 671 431 555 438 303 348 6449 2737.4800000000 117 6449 37 27 2736.5400000000 2738.5700000000 2.0300000000 601 5890 1.0000000000 1 1 2737.4800000000 100.0000000000 27 100 130.6666666666 False False 164 121 122 161 126 96 122 95 137 277 157 182 98 222 85 86 297 60 73 200 66 120 60 105 130 87 79 6450 2773.9700000000 117 6450 70 43 2772.5000000000 2775.2600000000 2.7600000000 613 7284 1.0000000000 1 1 2773.9700000000 100.0000000000 43 100 94.4651162790 False False 85 123 118 79 83 99 94 124 100 82 104 104 89 91 63 106 125 99 73 144 85 106 106 105 102 86 78 128 68 86 110 87 124 79 96 74 64 75 65 128 85 80 60 5b46dd57-1d7a-4dcc-8c71-e769d018aa44 D278931 A278013 101 True False False 1 6451 2786.3400000000 117 6451 55 55 2785.9800000000 2786.7800000000 0.8000000000 615 609 0.8571428571 4 7 2786.3400000000 186.9937150626 55 100 1578.2545454545 False False 1754 1190 1930 1669 1343 1747 1338 711 1930 2106 1634 1447 712 1712 1086 1748 1703 1491 2410 1231 1108 1787 1923 1347 1988 1686 1697 1737 1925 1322 1236 1682 1655 1274 1321 1647 1602 1899 1884 1466 1600 1855 1870 1646 1274 2147 1114 940 1372 1359 1158 2005 2233 1843 1310 92539660-12ad-4c0d-9dea-43d836c92998 NA A279007 101 True False False 1 6452 2798.7500000000 117 6452 55 55 2798.0300000000 2799.2000000000 1.1700000000 617 425 0.7857142857 6 28 2798.7500000000 1080.4671283100 55 100 8104.2909090909 False False 7388 4429 9525 8398 6888 7097 6802 1784 10736 11038 6968 8339 3665 13466 1201 9694 13592 4475 15610 4331 7391 10455 8059 8126 11052 10493 11512 7827 13147 5736 3550 9213 12361 7253 2681 11916 10082 10812 6854 5531 8639 9090 10382 7371 6624 9591 7256 1253 6856 7338 2554 13337 13360 9027 3581 6453 2817.5400000000 117 6453 56 49 2816.5700000000 2818.6100000000 2.0400000000 620 10428 1.0000000000 1 1 2817.5400000000 100.0000000000 49 100 384.1428571428 False False 755 328 210 166 433 158 117 1112 1037 440 64 346 585 207 854 93 828 149 304 812 187 212 373 675 322 234 834 276 469 186 410 381 952 223 330 139 130 74 157 85 206 212 139 177 529 275 392 1113 133 6454 2826.0900000000 117 6454 65 53 2824.7700000000 2827.6300000000 2.8600000000 625 11627 1.0000000000 1 1 2826.0900000000 100.0000000000 53 100 221.0377358490 False False 347 303 161 135 323 120 210 311 366 114 126 331 144 189 411 102 465 137 87 244 278 217 341 302 382 133 375 187 152 246 264 176 149 327 415 241 220 105 136 102 152 126 327 92 115 58 334 210 90 186 357 213 81 6455 2846.5300000000 117 6455 27 19 2845.3300000000 2847.8900000000 2.5600000000 630 7892 1.0000000000 1 1 2846.5300000000 100.0000000000 19 100 85.7894736842 False False 74 77 156 116 65 78 83 62 68 60 88 99 71 60 134 64 58 160 57 6456 2855.7900000000 117 6456 20 17 2854.9800000000 2856.3700000000 1.3900000000 634 9173 1.0000000000 1 1 2855.7900000000 100.0000000000 17 100 73.7647058823 False False 82 69 71 74 92 70 70 79 85 65 91 73 65 71 68 74 55 6457 2869.2800000000 117 6457 49 34 2867.8900000000 2870.8700000000 2.9800000000 637 4873 1.0000000000 1 2 2869.2800000000 100.0000000000 34 100 157.6470588235 False False 185 58 182 228 346 105 110 237 283 129 184 104 63 180 225 143 175 101 120 99 129 159 344 135 99 173 200 100 129 154 108 83 203 87 6458 2882.8000000000 117 6458 22 21 2881.8700000000 2883.6200000000 1.7500000000 641 6607 1.0000000000 1 1 2882.8000000000 100.0000000000 21 100 105.8095238095 False False 160 114 106 129 74 74 100 167 117 154 74 140 73 65 68 104 118 131 84 98 72 6459 2891.9800000000 117 6459 18 17 2891.2000000000 2892.5500000000 1.3500000000 642 13391 1.0000000000 1 1 2891.9800000000 100.0000000000 17 100 70.8235294117 False False 75 61 79 74 56 76 91 91 73 58 60 63 66 54 68 60 99 6460 2903.3900000000 117 6460 55 46 2902.4200000000 2904.9200000000 2.5000000000 644 14559 1.0000000000 1 1 2903.3900000000 100.0000000000 46 100 160.6956521739 False False 167 260 175 117 145 153 122 209 79 153 186 111 144 114 223 225 246 122 283 161 232 171 250 80 119 172 210 108 97 183 143 198 242 118 148 129 183 133 138 143 109 111 154 183 166 77 6461 2928.0800000000 117 6461 26 19 2926.9800000000 2929.7400000000 2.7600000000 648 12313 1.0000000000 1 1 2928.0800000000 100.0000000000 19 100 102.1578947368 False False 97 157 120 91 78 106 204 67 89 92 100 100 86 185 70 64 93 79 63 6462 2931.8300000000 117 6462 50 43 2930.3900000000 2932.6200000000 2.2300000000 649 8298 1.0000000000 1 1 2931.8300000000 100.0000000000 43 100 256.2790697674 False False 101 192 500 168 264 282 467 219 286 148 187 356 269 332 383 270 441 261 164 409 190 286 154 316 136 249 144 67 283 502 242 104 155 402 341 142 95 107 202 381 234 387 202 6463 2959.9800000000 117 6463 66 47 2958.9300000000 2961.4000000000 2.4700000000 654 9889 1.0000000000 1 1 2959.9800000000 100.0000000000 47 100 109.8936170212 False False 104 140 97 129 81 90 129 142 96 164 74 121 97 77 144 148 73 111 115 150 138 128 123 64 114 135 109 72 71 123 104 152 76 143 105 127 86 145 116 81 79 70 80 101 78 150 113 6464 2995.0500000000 117 6464 43 30 2993.7600000000 2995.8600000000 2.1000000000 659 5504 1.0000000000 1 1 2995.0500000000 100.0000000000 30 100 94.5000000000 False False 81 170 105 120 117 63 100 64 52 90 132 84 71 86 82 76 111 127 91 104 76 119 92 101 83 87 116 96 71 68 6465 3043.1400000000 117 6465 8 8 3042.9100000000 3043.6800000000 0.7700000000 666 7461 1.0000000000 1 1 3043.1400000000 100.0000000000 8 100 90.8750000000 False False 86 95 88 94 92 78 127 67 0474c672-d911-40e4-8ab7-15fa4d072a9c NA A311002 101 True False False 1 6466 3072.0200000000 117 6466 48 48 3071.2200000000 3072.6900000000 1.4700000000 670 2116 0.8947368421 8 19 3071.9800000000 216.1482902679 48 100 827.8333333333 False False 1021 1846 1421 599 599 936 746 1088 584 630 933 751 826 754 905 653 1592 1130 655 995 730 785 611 1299 475 554 937 1034 489 927 741 832 725 978 625 773 831 1008 673 627 164 609 655 622 1053 1069 846 400 6467 3152.3800000000 117 6467 8 7 3152.0200000000 3152.6400000000 0.6200000000 692 14128 1.0000000000 1 1 3152.3800000000 100.0000000000 7 100 66.4285714285 False False 75 53 58 67 79 66 67 6468 3323.8300000000 117 6468 49 48 3323.1800000000 3324.7100000000 1.5300000000 754 2919 6.5000000000 1 2 3323.7400000000 265.5710171548 48 100 929.9375000000 False False 1012 1362 1558 795 660 988 934 1733 504 533 795 816 1152 686 1491 840 1296 1253 898 1784 636 1113 628 1166 563 636 973 818 443 737 897 971 735 1294 551 1173 1103 1816 525 729 102 627 573 450 1634 955 1239 460 6469 958.4900000000 118 6469 51 45 956.7900000000 960.4600000000 3.6700000000 3 11790 1.0000000000 1 1 958.4900000000 100.0000000000 45 100 336.9777777777 False False 275 150 482 360 114 182 280 118 457 184 127 301 63 531 744 103 209 812 248 369 377 425 417 549 395 91 553 536 480 240 152 109 94 559 505 385 517 227 591 366 182 327 311 574 93 6470 970.1000000000 118 6470 62 47 968.6700000000 971.6800000000 3.0100000000 8 8074 1.0000000000 1 1 970.1000000000 100.0000000000 47 100 127.8510638297 False False 97 224 114 158 146 110 108 65 71 117 153 91 95 145 119 116 173 73 152 95 227 64 114 614 189 72 69 73 56 132 175 148 146 185 114 120 73 75 106 161 58 69 91 129 172 87 68 6471 974.8600000000 118 6471 73 55 974.0800000000 976.7100000000 2.6300000000 9 9368 0.6666666666 2 3 974.8600000000 101.1718024867 55 100 155.6909090909 False False 187 137 117 216 181 97 136 171 154 208 130 184 209 154 156 133 127 156 164 108 252 193 177 156 123 179 165 150 225 121 140 157 177 124 210 126 159 80 168 138 187 193 218 115 158 122 126 105 90 136 145 216 165 109 133 6472 980.8400000000 118 6472 57 48 979.5300000000 982.3700000000 2.8400000000 9 3925 0.4285714285 7 7 980.6900000000 100.0000000000 48 100 268.4375000000 False False 356 160 295 336 184 115 354 300 251 236 348 350 285 265 155 321 441 347 337 369 312 204 375 294 396 266 122 272 300 283 367 258 234 114 213 239 312 243 291 179 299 163 322 103 291 257 183 188 6473 988.4400000000 118 6473 55 55 988.1300000000 989.5500000000 1.4200000000 11 5115 1.0000000000 2 10 988.4700000000 477.8154023429 55 100 1256.3636363636 False False 1607 1850 764 2145 1026 990 751 509 1255 1130 840 1674 620 1530 1948 1813 1030 1373 1255 745 2243 1608 1198 1332 984 2023 2085 2038 1032 740 758 1606 1799 1663 1043 1274 1651 926 982 1183 1513 1491 1044 1061 1643 855 716 459 642 628 1971 1061 1397 1068 528 6474 1017.1400000000 118 6474 64 45 1014.7900000000 1018.1700000000 3.3800000000 24 14699 1.0000000000 1 1 1017.1400000000 100.0000000000 45 100 144.7111111111 False False 139 258 224 92 237 103 127 139 96 117 110 216 143 189 86 148 156 158 103 215 102 129 187 213 99 232 109 196 185 166 57 98 146 93 109 126 212 171 101 98 84 198 199 72 74 6475 1030.5400000000 118 6475 42 41 1030.0400000000 1031.6600000000 1.6200000000 29 1791 1.0000000000 2 2 1030.4900000000 100.0000000000 41 100 108.5609756097 False False 96 107 156 125 58 155 89 130 135 99 140 153 77 103 67 151 82 59 149 133 163 57 121 79 163 97 151 58 107 54 98 96 93 107 124 128 103 151 87 63 87 6476 1044.4000000000 118 6476 72 48 1043.4200000000 1045.2700000000 1.8500000000 33 10588 1.0000000000 2 2 1044.4200000000 100.0000000000 48 100 122.3333333333 False False 120 125 143 84 63 75 158 121 99 78 126 92 110 104 107 192 196 120 96 217 145 105 217 134 90 78 112 137 86 91 198 80 150 119 86 114 97 180 112 92 216 107 94 103 182 89 144 88 6477 1048.3700000000 118 6477 21 15 1047.6600000000 1048.8800000000 1.2200000000 35 8707 1.0000000000 1 1 1048.3700000000 100.0000000000 15 100 89.8000000000 False False 58 69 87 91 160 91 86 126 71 85 100 89 77 61 96 6478 1066.0500000000 118 6478 55 52 1065.6100000000 1066.9500000000 1.3400000000 41 10102 1.0000000000 1 1 1066.0500000000 100.0000000000 52 100 194.0769230769 False False 187 257 383 176 167 351 300 76 171 86 264 108 88 253 150 135 315 177 256 155 194 185 162 177 166 118 160 147 278 118 122 165 173 317 409 301 162 157 185 178 142 117 188 181 134 159 267 215 195 143 167 255 6479 1086.7600000000 118 6479 127 53 1084.2900000000 1090.0600000000 5.7700000000 48 6059 1.0000000000 1 1 1086.7600000000 100.0000000000 53 100 848.9056603773 False False 792 622 1487 555 550 1325 1193 658 695 693 950 458 599 1283 716 2015 477 383 1561 1577 955 343 617 809 573 557 587 857 556 1041 540 610 556 688 1407 1543 2199 508 459 540 536 619 391 610 1761 601 1533 1160 708 664 602 308 965 6480 1090.9000000000 118 6480 34 33 1090.3700000000 1092.0200000000 1.6500000000 50 7436 1.0000000000 1 1 1090.9000000000 100.0000000000 33 100 311.2424242424 False False 108 77 484 235 161 446 133 451 524 137 754 268 196 386 210 265 576 404 357 476 368 87 335 433 243 373 137 469 278 139 133 208 420 6481 1104.2400000000 118 6481 55 49 1103.5900000000 1104.8900000000 1.3000000000 56 4479 2.2500000000 2 4 1104.2400000000 631.5235958028 49 100 268.4489795918 False False 97 69 173 132 128 106 112 1143 154 540 460 156 824 1233 107 89 87 854 122 86 129 483 102 151 103 110 88 73 183 162 73 163 114 448 112 80 103 93 383 112 603 341 971 88 60 472 56 457 169 0f3d1985-dba7-4525-92f5-cef822a2a08f NA114002 (classified unknown) A114002 101 True False False 1 6482 1131.1400000000 118 6482 51 51 1130.3000000000 1131.9500000000 1.6500000000 70 1857 0.6785714285 22 28 1131.1400000000 4656.2365244298 51 100 1561.7843137254 False False 158 2924 403 543 3764 1746 1619 194 1424 7416 1402 1194 2561 1297 1867 3495 769 598 3695 751 423 265 667 1020 554 345 3691 611 63 933 975 2340 4120 627 1756 563 232 699 852 909 194 3038 1681 1963 2499 4177 585 1288 1136 410 3215 6483 1145.8000000000 118 6483 51 48 1145.4400000000 1146.5500000000 1.1100000000 72 4675 9.0000000000 1 1 1145.8000000000 100.0000000000 48 100 155.1875000000 False False 117 176 143 172 160 118 150 159 83 176 163 158 143 181 198 184 104 155 202 118 186 182 210 133 173 199 179 150 147 130 150 127 165 163 179 129 140 145 210 176 162 128 129 93 132 166 158 148 6484 1162.3000000000 118 6484 10 9 1161.9600000000 1162.7200000000 0.7600000000 78 11863 1.0000000000 1 1 1162.3000000000 100.0000000000 9 100 65.0000000000 False False 64 94 65 56 64 62 61 53 66 6485 1178.4200000000 118 6485 35 32 1177.7000000000 1179.1600000000 1.4600000000 86 3795 11.5000000000 2 2 1178.5600000000 100.0000000000 32 100 328.2812500000 False False 511 229 217 247 95 183 429 242 85 118 325 559 697 483 851 585 317 265 366 530 311 179 263 108 375 141 462 436 150 114 434 198 6486 1190.1600000000 118 6486 21 15 1189.6000000000 1190.8500000000 1.2500000000 89 9393 1.0000000000 1 2 1190.1200000000 100.0000000000 15 100 102.6000000000 False False 135 87 120 80 65 109 81 148 134 54 83 93 150 112 88 6487 1196.6500000000 118 6487 45 42 1196.0200000000 1197.5800000000 1.5600000000 91 3760 2.0000000000 1 3 1196.8200000000 222.1287283322 42 100 434.5952380952 False False 255 220 427 201 161 483 869 134 261 259 610 1802 295 290 154 269 816 213 535 198 200 275 668 288 447 280 777 1301 485 211 449 198 1003 191 439 150 176 58 353 650 906 296 6488 1205.1100000000 118 6488 29 23 1204.4100000000 1206.5600000000 2.1500000000 95 6815 1.0000000000 1 1 1205.1100000000 100.0000000000 23 100 86.6086956521 False False 72 95 84 61 65 78 105 113 87 97 70 124 93 97 77 82 63 81 137 65 85 73 88 6489 1216.8200000000 118 6489 14 11 1216.3000000000 1217.4600000000 1.1600000000 99 13417 1.0000000000 1 1 1216.8200000000 100.0000000000 11 100 69.1818181818 False False 75 52 60 81 67 67 108 82 60 57 52 6490 1223.1300000000 118 6490 11 9 1222.7200000000 1223.7300000000 1.0100000000 103 10987 1.0000000000 1 1 1223.1300000000 100.0000000000 9 100 84.2222222222 False False 70 75 140 107 72 71 87 66 70 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 6491 1236.1000000000 118 6491 55 55 1235.5200000000 1236.9200000000 1.4000000000 108 1612 1.0000000000 5 26 1236.1000000000 3389.3014963181 55 100 17453.8000000000 False False 19957 17419 17805 19720 15636 17959 15067 12972 19173 20064 15464 16818 12910 19303 15392 19465 17627 16133 22057 14838 16584 19240 19241 16248 19774 18992 20557 19393 19090 14845 14636 19380 20796 17552 15846 18070 18535 17386 18775 15816 19713 19711 19557 16226 16840 18823 13751 14167 14052 15032 16573 18085 18577 17911 14406 6492 1241.5500000000 118 6492 19 14 1240.9700000000 1242.3900000000 1.4200000000 110 3525 0.2000000000 5 15 1241.5500000000 184.9369255195 14 100 217.0714285714 False False 284 235 202 74 92 486 326 74 111 155 302 303 335 60 6493 1247.4300000000 118 6493 14 10 1246.8400000000 1248.0700000000 1.2300000000 113 6091 0.3333333333 4 6 1247.3800000000 100.0000000000 10 100 132.2000000000 False False 156 107 130 222 166 64 80 134 110 153 6494 1253.0000000000 118 6494 48 48 1252.4400000000 1253.6400000000 1.2000000000 114 4352 0.9122807017 11 57 1253.0500000000 4631.5537528478 48 100 10853.3750000000 False False 10473 6788 15018 11269 10016 10294 16543 8081 4546 13653 13562 9516 10122 7402 11134 137 12400 17366 12952 15851 5469 16917 9927 12621 14475 12765 12024 18034 11081 7291 13815 9396 3591 14214 11329 16494 12640 13220 4474 16785 3585 8723 8722 7703 13291 11867 5943 7443 6495 1259.8500000000 118 6495 55 55 1259.2100000000 1260.2000000000 0.9900000000 118 7370 1.0000000000 1 1 1259.8500000000 100.0000000000 55 100 1934.9272727272 False False 1786 1664 2973 1782 1819 2046 2048 1189 2003 1370 2490 1572 1166 2027 1311 1876 2238 1446 1865 2116 1400 2140 2044 1504 4226 1749 1808 2625 2242 1997 1920 1687 2455 1544 1515 2419 2810 2145 2777 1466 1818 1750 2469 1473 1889 1277 1787 1147 2165 2276 1545 1843 1859 1894 1969 6496 1273.2000000000 118 6496 67 52 1272.5000000000 1274.2000000000 1.7000000000 121 13960 1.0000000000 1 1 1273.2000000000 100.0000000000 52 100 126.0000000000 False False 134 99 110 112 118 128 98 117 119 96 108 156 140 126 111 190 77 85 166 162 107 173 159 135 143 148 113 149 142 144 135 102 126 102 135 177 104 121 153 166 69 142 134 93 104 105 116 73 134 153 137 106 6497 1289.9400000000 118 6497 48 48 1289.6400000000 1290.6200000000 0.9800000000 128 3946 0.8571428571 8 28 1289.9600000000 822.6930627769 48 100 1997.0000000000 False False 1894 3672 1389 2334 2083 1755 1593 2115 1690 1631 1962 2488 1356 1982 2014 1709 2432 2652 2414 2356 1769 2761 2180 2152 2172 2049 2147 2749 2359 1404 2014 1616 1010 1976 2239 2314 2232 1849 1711 2920 1284 1379 1325 1376 1957 2130 1578 1683 6498 1296.3000000000 118 6498 48 38 1294.8900000000 1297.0800000000 2.1900000000 130 1999 5.0000000000 1 1 1296.3000000000 100.0000000000 38 100 516.7368421052 False False 267 424 2030 127 131 444 1153 227 142 304 80 2121 2695 311 494 253 968 348 64 179 120 926 284 253 403 728 74 71 66 217 73 345 215 1366 1175 255 149 154 6499 1301.9400000000 118 6499 52 48 1301.1300000000 1302.6900000000 1.5600000000 132 4406 1.0000000000 1 2 1301.9300000000 106.6918263851 48 100 287.8333333333 False False 226 496 439 210 235 203 473 289 161 80 241 182 302 171 147 602 77 240 254 352 474 119 225 135 302 252 395 155 275 142 238 255 263 164 184 187 312 185 449 149 300 313 423 1553 170 157 157 503 6500 1309.1900000000 118 6500 55 46 1308.7300000000 1309.6300000000 0.9000000000 136 1817 2.0000000000 1 1 1309.1900000000 100.0000000000 46 100 123.4782608695 False False 90 187 106 87 110 86 128 140 262 107 103 93 138 217 80 152 84 98 87 318 109 160 143 68 86 122 102 108 59 85 78 196 134 129 101 71 235 85 187 65 63 102 97 88 207 127 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 6501 1319.2000000000 118 6501 48 48 1318.9100000000 1319.5100000000 0.6000000000 140 3075 0.9473684210 25 57 1319.2300000000 1116.4608588337 48 100 2126.3125000000 False False 569 1185 643 2356 1717 1809 2818 1924 1978 2217 2065 2146 2599 1782 2737 2664 765 2408 2272 2643 3065 2321 2115 3144 2131 1883 2058 3222 2033 1331 2215 559 3130 1224 2680 2414 2635 1988 2982 2216 2397 2586 2073 1021 1713 2618 2869 2143 6502 1332.3000000000 118 6502 24 19 1331.7200000000 1332.9700000000 1.2500000000 146 4345 1.0000000000 1 1 1332.3000000000 100.0000000000 19 100 68.7894736842 False False 78 70 61 76 90 64 60 86 60 64 53 61 61 61 64 82 59 83 74 6503 1345.0900000000 118 6503 24 19 1344.6200000000 1345.4800000000 0.8600000000 153 6511 1.0000000000 1 1 1345.0900000000 100.0000000000 19 100 73.4210526315 False False 55 58 56 79 66 80 80 53 59 113 71 59 58 92 68 106 56 114 72 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 6504 1350.0000000000 118 6504 49 48 1349.4900000000 1350.4000000000 0.9100000000 154 4216 0.8627450980 31 51 1350.0200000000 487.8040609077 48 100 1221.2083333333 False False 517 1007 1895 606 722 1850 2811 811 869 151 2150 1039 5262 485 211 5032 626 925 1077 2311 218 735 559 1286 839 1777 534 812 473 825 1896 907 1401 800 478 815 661 1800 160 698 239 3555 3484 722 917 712 156 802 6505 1364.3400000000 118 6505 52 42 1363.7500000000 1365.0700000000 1.3200000000 159 5555 1.0000000000 1 2 1364.2700000000 179.0642783941 42 100 89.7380952380 False False 79 173 128 75 69 93 72 65 68 113 73 101 95 66 128 108 130 76 80 94 98 80 92 101 89 120 69 80 90 75 60 95 80 76 70 58 78 87 103 101 85 96 6506 1368.1100000000 118 6506 49 48 1367.7000000000 1368.4800000000 0.7800000000 161 3035 1.0000000000 2 3 1368.1600000000 491.9055684536 48 100 289.8125000000 False False 591 1247 604 237 280 196 275 266 159 170 352 180 281 216 122 312 459 336 247 290 186 291 236 381 202 219 226 264 172 304 188 565 184 211 133 216 203 225 156 240 123 301 375 762 232 208 125 163 6507 1375.2400000000 118 6507 48 48 1374.8800000000 1375.4800000000 0.6000000000 163 3865 7.0000000000 1 1 1375.2400000000 100.0000000000 48 100 633.7083333333 False False 241 491 1355 319 431 955 1474 345 311 272 827 660 2232 302 219 2543 336 271 475 1044 192 331 314 645 321 888 194 266 431 437 935 535 1164 399 301 332 441 705 207 367 303 1916 1763 397 388 419 184 540 f172da52-dc56-437b-a5e1-871d6803822c NA A141006 101 True False False 1 6508 1390.2000000000 118 6508 48 48 1389.8400000000 1390.5000000000 0.6600000000 171 4958 0.9655172413 20 29 1390.2400000000 163.9778068896 48 100 589.5416666666 False False 377 822 590 459 520 457 478 429 736 938 477 495 357 724 1044 465 649 508 422 984 988 904 758 392 488 493 760 449 598 438 381 343 756 720 570 370 566 405 974 718 607 430 407 423 554 597 807 471 6509 1400.4800000000 118 6509 13 12 1400.0200000000 1400.8800000000 0.8600000000 178 5516 1.0000000000 1 1 1400.4800000000 100.0000000000 12 100 67.1666666666 False False 56 87 52 55 84 56 66 80 64 63 67 76 6d51580a-d60a-41ea-97d9-9466692782c4 D140626 A140018 101 True False False 1 6510 1405.7100000000 118 6510 48 48 1405.4000000000 1406.1500000000 0.7500000000 180 4928 0.8928571428 22 28 1405.7800000000 205.8527580901 48 100 429.1250000000 False False 288 516 339 400 450 394 561 494 302 291 565 519 533 296 221 695 445 724 650 450 310 747 386 471 496 521 350 735 429 472 307 343 240 230 348 497 381 440 238 673 229 387 520 219 466 325 271 434 011c13a9-2e87-47ba-8bfc-b4b403574ae9 D141181 A141013 101 True False False 1 6511 1411.0400000000 118 6511 48 48 1410.7800000000 1411.4200000000 0.6400000000 182 2886 0.9259259259 18 27 1411.1000000000 293.9264987446 48 100 807.0833333333 False False 437 805 1049 591 665 912 798 574 944 1102 851 793 648 900 1050 946 636 817 555 1519 1206 1379 1066 561 522 900 982 701 707 595 763 597 1016 980 629 687 713 693 902 843 741 727 767 371 747 882 746 725 6512 1418.3500000000 118 6512 9 7 1418.1700000000 1418.7800000000 0.6100000000 187 1833 2.0000000000 1 1 1418.3500000000 100.0000000000 7 100 105.7142857142 False False 103 81 82 132 115 115 112 6513 1421.0200000000 118 6513 48 48 1420.7500000000 1421.3600000000 0.6100000000 188 3455 3.0000000000 1 1 1421.0200000000 100.0000000000 48 100 1376.6458333333 False False 474 895 470 1800 1345 1168 371 1059 1826 3386 1114 1370 755 1918 3366 541 673 594 911 769 4209 1179 2046 836 1038 808 1845 625 1635 478 1763 301 1612 1494 1834 1065 1417 723 3112 1252 2424 845 533 416 1247 1719 3770 1048 6514 1428.3600000000 118 6514 11 10 1427.6600000000 1428.6400000000 0.9800000000 192 12844 1.0000000000 1 1 1428.3600000000 100.0000000000 10 100 59.1000000000 False False 52 60 53 62 59 60 51 62 66 66 6515 1431.2900000000 118 6515 38 34 1430.7400000000 1431.7400000000 1.0000000000 193 7412 0.6666666666 1 3 1431.4100000000 154.4307928403 34 100 99.9705882352 False False 180 377 170 80 85 80 103 60 114 54 66 59 138 115 94 58 101 94 128 67 68 102 88 77 114 61 56 57 62 93 99 99 139 61 6516 1453.3000000000 118 6516 17 13 1452.7200000000 1453.9100000000 1.1900000000 201 9114 1.0000000000 1 1 1453.3000000000 100.0000000000 13 100 73.5384615384 False False 66 62 55 95 87 83 83 81 64 57 110 59 54 6517 1455.2500000000 118 6517 44 38 1454.4300000000 1455.6500000000 1.2200000000 202 4118 1.0000000000 1 1 1455.2500000000 100.0000000000 38 100 142.5789473684 False False 124 58 150 95 113 205 152 142 135 182 71 221 62 153 69 166 241 139 186 208 83 155 154 135 187 113 233 142 80 87 95 160 181 63 222 191 193 72 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 6518 1462.9000000000 118 6518 48 48 1462.6400000000 1463.2600000000 0.6200000000 206 1008 0.8933333333 35 75 1462.9400000000 1566.8132392881 48 100 4363.1666666666 False False 2654 5289 4796 3543 5157 4744 4654 5485 3256 5576 5310 3903 4461 3771 4168 7781 3727 4777 6062 8050 4636 8423 4237 3675 3213 6071 4567 3503 3563 2936 3609 2056 3806 3215 3053 4277 3649 3872 3895 6776 2797 4190 4737 2358 5555 3374 3211 3014 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 6519 1475.7400000000 118 6519 50 49 1475.2900000000 1476.3700000000 1.0800000000 211 619 0.8965517241 39 87 1475.7400000000 812.2983795032 49 100 3748.5102040816 False False 1096 2558 1876 2720 3183 3067 1768 1748 3388 11935 2496 82 2078 2178 4682 12610 3062 1554 2260 1641 2382 13452 2180 5802 3567 2136 2117 4588 2084 2661 911 2929 754 10828 4812 3344 2061 2806 1430 11458 2322 7373 2426 2960 1577 2397 3900 9878 2560 6520 1480.8900000000 118 6520 13 13 1480.7700000000 1481.2200000000 0.4500000000 213 4527 0.7500000000 3 4 1480.9500000000 100.0000000000 13 100 78.0769230769 False False 67 169 76 64 89 85 60 70 76 66 64 72 57 6521 1488.7000000000 118 6521 51 48 1488.3000000000 1489.3400000000 1.0400000000 217 4627 7.0000000000 1 1 1488.7000000000 100.0000000000 48 100 194.8541666666 False False 327 595 370 169 161 161 185 133 168 181 144 184 161 152 196 184 483 195 151 136 177 152 189 176 151 141 196 224 190 185 147 317 180 98 164 174 158 129 214 178 149 141 154 323 125 135 148 202 6522 1493.3800000000 118 6522 51 33 1492.6300000000 1494.5100000000 1.8800000000 218 12213 1.0000000000 1 1 1493.3800000000 100.0000000000 33 100 78.7272727272 False False 52 87 75 72 89 58 64 80 88 85 127 94 71 65 72 149 69 67 64 97 64 72 58 70 90 76 67 63 64 92 82 63 112 6523 1500.6100000000 118 6523 41 29 1499.5200000000 1501.3400000000 1.8200000000 221 7481 0.6666666666 3 3 1500.8500000000 185.3190330279 29 100 128.6206896551 False False 53 88 324 136 124 153 55 68 198 71 374 61 60 85 102 74 85 89 58 121 72 152 65 60 64 502 263 63 110 6524 1508.1000000000 118 6524 38 35 1507.7900000000 1508.6500000000 0.8600000000 226 3625 7.0000000000 2 2 1508.0900000000 100.0000000000 35 100 293.1142857142 False False 322 268 135 371 399 177 201 285 145 478 160 688 125 132 95 330 94 191 227 261 342 77 1344 243 76 257 239 146 158 328 704 530 164 401 166 6525 1519.1200000000 118 6525 50 48 1518.7000000000 1519.6800000000 0.9800000000 231 7047 1.0000000000 1 1 1519.1200000000 100.0000000000 48 100 156.6041666666 False False 228 431 258 109 168 112 171 148 107 86 133 181 199 120 67 222 217 224 204 153 91 221 114 190 135 161 128 226 135 185 118 197 100 87 104 184 136 190 106 189 75 165 155 167 123 105 86 106 6526 1526.7300000000 118 6526 56 52 1525.8200000000 1527.7700000000 1.9500000000 234 13709 1.0000000000 1 1 1526.7300000000 100.0000000000 52 100 691.0576923076 False False 531 682 499 888 739 802 682 92 887 804 1058 63 733 742 619 823 1087 780 99 309 558 842 528 1054 823 914 389 675 647 897 650 872 471 675 449 897 789 797 761 896 614 1194 985 78 724 608 595 511 716 721 1018 668 6527 1537.3800000000 118 6527 52 48 1536.8500000000 1537.7700000000 0.9200000000 240 6018 1.0000000000 2 2 1537.3900000000 100.0000000000 48 100 238.5416666666 False False 500 1112 244 188 185 124 198 236 180 244 214 230 206 170 227 232 378 220 178 145 237 167 172 284 189 232 240 211 159 233 158 361 182 176 210 217 158 160 204 243 170 192 210 491 220 197 194 172 eb7383e2-8025-4347-a7fa-758a2bed3e16 Threonic acid Acid (Hydroxy) M000078 101 L- C4H8O5 InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1 7306-96-9 ChEBI:15908 C01620 threonate 37ec4174-f358-4860-9d99-98104be33a70 Threonic acid (4TMS) A156001 101 C16H40O5Si4 38191-88-7 True False False 1 6528 1543.1800000000 118 6528 48 48 1542.9400000000 1543.3700000000 0.4300000000 244 4987 0.9743589743 21 39 1543.1900000000 260.4781932108 48 100 801.0833333333 False False 803 1237 772 697 723 745 698 931 731 985 777 809 628 833 1061 807 1263 815 664 710 1337 750 789 891 467 604 1075 786 626 597 490 603 1028 720 662 595 653 613 1837 906 706 610 634 805 672 660 965 682 6529 1552.5000000000 118 6529 50 48 1552.0100000000 1552.8100000000 0.8000000000 248 3968 0.6666666666 2 3 1552.5000000000 408.9743782379 48 100 217.3750000000 False False 227 423 270 229 254 165 270 233 140 213 272 217 187 202 158 203 375 259 302 230 209 281 179 273 201 234 185 262 179 235 170 141 197 114 170 236 199 180 206 262 130 268 226 166 208 183 148 163 6530 1557.9600000000 118 6530 54 44 1557.4900000000 1558.4700000000 0.9800000000 250 5907 0.2857142857 3 7 1557.8900000000 277.5620044732 44 100 152.0909090909 False False 132 307 68 177 142 122 80 132 147 207 107 124 210 285 278 98 178 79 180 198 171 136 77 152 96 174 131 134 95 63 215 195 115 176 98 256 149 141 83 109 121 164 264 126 6531 1564.1200000000 118 6531 48 36 1563.3700000000 1564.8700000000 1.5000000000 253 9318 1.0000000000 1 1 1564.1200000000 100.0000000000 36 100 92.5833333333 False False 115 167 109 66 75 70 99 93 57 106 98 91 111 155 124 85 73 154 73 86 76 88 72 111 70 86 108 81 64 104 54 86 79 86 68 93 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 6532 1570.4600000000 118 6532 48 48 1570.2800000000 1570.7700000000 0.4900000000 256 57 0.8070175438 8 57 1570.4800000000 3497.9023204703 48 100 8548.1041666666 False False 3930 8916 6091 6655 5458 7777 8893 10592 6156 7422 7153 7581 11408 7529 8629 17076 5910 18593 14428 9506 8953 14779 7249 6827 9568 10539 7334 17791 8461 7031 7140 5636 7516 6568 7737 9822 7606 8275 7670 10919 5610 7772 8261 3885 6591 7709 6787 6570 6533 1583.4800000000 118 6533 31 30 1583.0400000000 1583.8900000000 0.8500000000 262 2559 3.6666666666 4 6 1583.4800000000 140.1013392347 30 100 453.5333333333 False False 433 842 439 707 671 147 108 231 483 809 1029 702 472 62 671 726 64 118 524 175 720 129 218 437 220 876 451 732 338 72 6534 1586.5700000000 118 6534 15 14 1586.2500000000 1587.2000000000 0.9500000000 263 13373 1.0000000000 1 1 1586.5700000000 100.0000000000 14 100 92.8571428571 False False 54 137 182 64 77 96 83 64 55 193 61 73 106 55 6535 1599.3500000000 118 6535 48 48 1598.9800000000 1599.6300000000 0.6500000000 272 3903 0.8750000000 7 16 1599.4100000000 305.0333025859 48 100 946.3125000000 False False 724 938 1360 1052 843 907 653 792 1102 1076 1088 786 530 1016 1254 740 769 796 677 810 1187 980 1210 1164 720 761 997 714 1507 678 1011 727 766 1059 1447 1002 1253 720 1376 987 850 1195 656 532 856 980 1444 731 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 6536 1612.2800000000 118 6536 47 47 1611.9600000000 1612.6900000000 0.7300000000 276 342 0.8461538461 51 52 1612.2600000000 117.8562796706 47 100 316.5319148936 False False 68 218 425 246 146 415 431 320 219 225 408 311 691 216 198 657 221 163 116 413 485 172 372 332 196 308 414 203 155 120 394 98 966 371 192 297 279 279 179 199 390 608 527 248 497 209 280 6537 1616.6000000000 118 6537 40 36 1615.8600000000 1617.1700000000 1.3100000000 277 4104 1.0000000000 1 2 1616.6200000000 115.3403356802 36 100 95.2222222222 False False 109 153 94 80 99 83 120 102 105 95 115 68 130 108 97 110 101 72 96 63 114 66 110 59 88 142 61 98 75 72 114 127 96 65 67 74 6538 1631.4900000000 118 6538 47 40 1630.8800000000 1632.1800000000 1.3000000000 284 3064 1.5000000000 1 2 1631.4600000000 252.8404124867 40 100 196.2750000000 False False 112 189 157 205 215 350 117 322 235 201 114 72 238 236 262 87 188 167 181 201 255 164 90 89 259 126 67 197 59 207 117 93 270 217 490 468 170 204 219 241 6539 1639.4300000000 118 6539 13 11 1638.8900000000 1639.9200000000 1.0300000000 287 5733 1.0000000000 1 1 1639.4300000000 100.0000000000 11 100 70.1818181818 False False 69 54 79 71 83 59 88 65 61 63 80 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 6540 1644.8600000000 118 6540 52 48 1644.4900000000 1645.1900000000 0.7000000000 289 827 0.7111111111 36 45 1644.8600000000 156.4949662010 48 100 529.9791666666 False False 755 841 513 378 564 594 805 399 270 218 609 579 632 285 141 776 836 845 750 1090 255 521 294 635 430 873 295 597 363 803 601 622 229 162 345 695 408 798 176 751 79 660 554 695 880 375 160 303 db2fe4cb-526c-491f-ba3a-67fb35d7b1ed D165453 A165011 101 True False False 1 6541 1652.8900000000 118 6541 50 49 1652.6200000000 1653.2600000000 0.6400000000 292 3252 1.0000000000 4 7 1653.0100000000 166.0320360601 49 100 535.9183673469 False False 461 939 596 507 601 536 572 617 415 489 647 557 626 493 533 751 579 766 535 367 455 755 577 664 530 570 556 693 527 458 581 424 423 451 520 562 419 550 437 680 319 57 582 667 312 557 494 387 466 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 6542 1664.9500000000 118 6542 47 47 1664.5600000000 1665.3200000000 0.7600000000 296 2415 0.8000000000 17 60 1665.0100000000 1008.7385514907 47 100 2673.1914893617 False False 684 1366 5303 3038 1990 3490 2119 2220 2135 2479 3061 2242 3853 2664 3249 3931 1504 1694 1379 2594 3958 1695 4407 4520 2159 1912 3714 1033 1448 742 4479 655 5604 3797 2330 2882 2975 2094 2131 1979 2631 3869 3029 2194 4010 3014 1384 6543 1681.3000000000 118 6543 52 48 1680.8000000000 1681.8400000000 1.0400000000 304 1759 0.5000000000 3 12 1681.2500000000 284.7296322547 48 100 153.1458333333 False False 135 333 139 133 131 122 174 142 84 206 114 128 140 146 221 189 138 167 149 96 217 177 136 165 162 150 125 135 139 162 151 117 198 102 131 151 120 117 239 156 165 198 147 120 135 146 158 145 6544 1690.5900000000 118 6544 9 8 1690.3000000000 1690.9600000000 0.6600000000 309 11675 1.0000000000 1 1 1690.5900000000 100.0000000000 8 100 73.7500000000 False False 79 82 79 59 78 66 57 90 6545 1698.2100000000 118 6545 50 35 1697.6100000000 1698.8600000000 1.2500000000 315 3187 0.1739130434 15 23 1698.6900000000 160.2135611056 35 100 81.4571428571 False False 116 221 114 59 77 75 62 57 75 85 142 72 68 71 66 53 65 53 69 61 68 78 115 64 100 83 88 60 71 58 65 86 77 83 94 6546 1702.4000000000 118 6546 49 48 1701.8800000000 1702.6000000000 0.7200000000 316 4085 1.0000000000 2 2 1702.4100000000 100.0000000000 48 100 372.4791666666 False False 299 913 764 478 175 283 424 274 344 277 327 175 470 268 197 433 706 589 676 109 197 577 311 730 227 317 194 389 265 338 186 707 245 259 257 373 152 262 251 663 148 506 481 717 242 295 127 282 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 6547 1707.7700000000 118 6547 53 53 1707.5700000000 1708.0600000000 0.4900000000 319 3473 0.9818181818 22 55 1707.7700000000 1140.1689263994 53 100 2966.2075471698 False True 3260 3476 3260 3203 2850 2838 3064 1814 3136 2050 2472 3276 1476 3347 3389 3192 3156 3147 3213 2269 3398 3287 3024 1734 3429 3360 3287 3445 2819 2822 3345 3296 2873 2999 2682 3313 3225 2586 3161 3129 3138 2587 3242 3254 1990 2620 3350 3050 2827 3015 3289 2972 2773 b5ac5c95-8091-4b98-9719-ea0221b15a64 D171367 A171024 101 True False False 1 6548 1712.1000000000 118 6548 48 48 1711.6200000000 1712.4200000000 0.8000000000 320 3959 0.4285714285 3 7 1712.1200000000 565.8254490005 48 100 343.6666666666 False False 363 836 297 336 291 393 292 343 242 295 353 305 397 363 378 398 397 352 327 274 378 383 401 314 345 292 383 348 338 294 360 307 340 390 311 362 322 332 343 352 270 339 320 211 327 384 277 241 6549 1716.1100000000 118 6549 25 21 1715.7500000000 1716.6900000000 0.9400000000 322 13656 1.0000000000 1 1 1716.1100000000 100.0000000000 21 100 77.6666666666 False False 74 106 61 87 99 97 69 54 67 79 68 74 79 68 115 89 54 65 79 89 58 6550 1720.4000000000 118 6550 43 37 1719.7500000000 1721.0100000000 1.2600000000 324 3115 2.3333333333 1 3 1720.5000000000 102.2961684133 37 100 120.8378378378 False False 131 143 107 127 97 118 178 93 171 142 79 67 112 125 114 275 68 243 162 104 126 196 77 112 126 92 117 121 107 133 62 97 76 86 130 87 70 6551 1725.4000000000 118 6551 51 48 1725.0600000000 1725.8500000000 0.7900000000 327 1327 12.0000000000 1 1 1725.4000000000 100.0000000000 48 100 322.5625000000 False False 383 778 403 263 303 282 309 366 167 245 363 303 328 278 280 495 474 508 384 175 277 552 266 368 304 432 254 480 253 374 273 368 226 216 294 363 257 248 194 392 157 329 293 328 292 236 164 206 6552 1729.6100000000 118 6552 47 41 1728.9700000000 1730.0700000000 1.1000000000 328 8239 1.0000000000 1 1 1729.6100000000 100.0000000000 41 100 102.0000000000 False False 94 147 86 99 96 108 80 100 82 149 101 112 96 68 104 116 132 112 80 132 103 138 111 119 95 168 105 68 80 93 88 89 97 76 119 79 110 87 99 91 73 6553 1736.8200000000 118 6553 55 46 1736.3700000000 1737.7300000000 1.3600000000 331 9493 1.0000000000 1 1 1736.8200000000 100.0000000000 46 100 114.3260869565 False False 110 174 133 139 106 105 110 132 76 128 155 144 92 116 150 137 162 136 52 93 122 142 145 126 85 144 107 95 83 155 115 94 89 103 112 139 78 69 101 118 134 94 100 124 59 76 6554 1745.4200000000 118 6554 48 48 1745.1200000000 1745.7900000000 0.6700000000 333 2252 1.5000000000 2 2 1745.4000000000 100.2327843553 48 100 274.7916666666 False False 256 176 282 262 233 310 316 404 202 98 334 402 353 272 224 267 218 319 325 474 196 200 285 455 339 252 293 438 205 297 374 262 172 385 266 265 268 262 201 274 170 243 306 99 311 206 222 217 6555 1753.1600000000 118 6555 29 22 1752.7700000000 1754.0100000000 1.2400000000 335 6566 1.0000000000 1 2 1753.2800000000 123.0185325100 22 100 95.5909090909 False False 79 148 74 67 61 129 90 79 60 113 114 370 66 53 58 82 69 62 80 100 67 82 6556 1756.8200000000 118 6556 49 42 1756.4600000000 1757.4100000000 0.9500000000 337 4758 0.1538461538 5 13 1756.7600000000 437.4109776659 42 100 276.8333333333 False False 376 430 372 273 216 252 344 377 301 340 360 190 91 300 413 388 312 94 279 226 336 247 275 245 453 222 317 312 421 69 157 212 287 212 287 281 266 260 183 256 220 175 6557 1767.8600000000 118 6557 40 36 1767.3700000000 1768.7000000000 1.3300000000 339 14263 1.0000000000 1 1 1767.8600000000 100.0000000000 36 100 142.0833333333 False False 120 187 130 229 111 153 147 153 178 222 197 149 201 145 120 135 53 136 93 100 104 172 141 179 253 113 113 163 94 105 100 136 98 174 102 109 6558 1774.8500000000 118 6558 21 16 1774.0100000000 1775.8200000000 1.8100000000 340 10381 1.0000000000 1 1 1774.8500000000 100.0000000000 16 100 76.7500000000 False False 109 123 55 65 61 80 87 79 99 86 58 69 66 54 52 85 6559 1789.3200000000 118 6559 48 48 1788.9800000000 1789.6400000000 0.6600000000 345 2698 1.0000000000 2 6 1789.4300000000 156.8987122686 48 100 908.4791666666 False False 500 915 595 946 830 1037 957 991 682 993 942 957 1083 974 1018 1210 606 1090 1004 625 1074 1066 1067 884 898 957 1025 1131 911 643 933 546 1082 883 931 946 968 903 987 1081 817 886 1005 425 881 984 915 823 6560 1799.9400000000 118 6560 9 7 1799.5100000000 1800.2700000000 0.7600000000 347 8901 1.0000000000 1 1 1799.9400000000 100.0000000000 7 100 102.8571428571 False False 73 94 105 99 130 110 109 e6cc67f2-b347-42db-96cc-5bd416877063 NA A182007 101 True False False 1 6561 1802.4200000000 118 6561 47 47 1801.8800000000 1802.8900000000 1.0100000000 347 2958 0.6000000000 3 10 1802.4200000000 740.1545904575 47 100 3393.6808510638 False False 2749 4807 2804 3758 3584 2991 2967 3973 5145 3886 3603 2719 3436 5898 2797 5330 2837 2542 1905 5659 3417 4110 4473 1973 2618 3682 3356 3287 2291 2692 2152 4817 2949 2558 2759 2971 2151 4776 3067 2939 2480 3113 3831 3043 4006 4076 2526 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 6562 1811.6000000000 118 6562 48 48 1811.2800000000 1812.4900000000 1.2100000000 348 162 0.9237288135 67 118 1811.6000000000 524.6098206006 48 100 4122.6041666666 False False 4009 3971 4102 3686 3976 3708 4077 4022 4039 5282 4095 3668 4061 3920 6081 3975 4027 3890 3927 4065 5352 4078 4559 4013 3790 3746 3975 3940 3604 3925 3727 3956 5105 3919 3740 3983 4017 4115 5393 3931 4182 3813 4050 4130 4098 3960 4549 3654 6563 1815.5700000000 118 6563 40 39 1813.7100000000 1816.8200000000 3.1100000000 348 169 2.9090909090 6 11 1815.5200000000 234.1042247987 39 100 2781.6923076923 False False 3214 475 3103 2547 2942 2533 3128 3178 3137 2621 3171 1264 3635 2928 3878 3554 3730 3855 2993 3049 2960 3499 1639 3292 2717 2852 2436 3074 1089 710 3126 1526 3343 3406 2937 3186 3023 3294 1442 6564 1822.3900000000 118 6564 18 15 1821.8100000000 1822.7300000000 0.9200000000 350 6668 1.0000000000 2 2 1822.3000000000 112.9039037447 15 100 130.6666666666 False False 80 170 84 71 750 63 84 70 72 61 173 90 62 67 63 6565 1827.4300000000 118 6565 52 41 1826.3300000000 1828.0200000000 1.6900000000 352 14892 1.0000000000 1 1 1827.4300000000 100.0000000000 41 100 134.1707317073 False False 326 124 128 119 112 149 138 66 146 66 128 71 101 425 202 116 83 139 154 72 159 124 125 117 166 91 247 139 169 67 75 92 108 104 88 109 110 162 196 87 101 6566 1832.3700000000 118 6566 9 9 1832.1700000000 1832.5700000000 0.4000000000 353 11120 1.0000000000 1 1 1832.3700000000 100.0000000000 9 100 68.7777777777 False False 76 84 68 54 94 58 65 57 63 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 6567 1839.7600000000 118 6567 48 48 1839.2600000000 1840.4300000000 1.1700000000 358 1898 0.7540983606 43 61 1839.8300000000 271.5624166264 48 100 938.2916666666 False False 744 1574 893 658 1064 1081 970 885 339 749 1486 1079 1178 906 826 1076 952 1030 858 829 837 1240 1203 1531 852 939 973 1173 842 1047 939 568 642 798 1014 1208 1201 754 492 1023 593 913 1148 161 948 1373 585 864 6568 1843.2300000000 118 6568 8 8 1843.0200000000 1843.5200000000 0.5000000000 360 7236 1.0000000000 2 2 1843.5200000000 100.0000000000 8 100 77.0000000000 False False 66 88 83 98 55 53 115 58 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 6569 1848.4600000000 118 6569 48 48 1848.0400000000 1848.8600000000 0.8200000000 362 2151 0.8630136986 31 73 1848.4500000000 388.3518904026 48 100 1159.7291666666 False False 1738 3846 1681 609 615 779 469 961 483 1465 638 358 1136 1194 1036 935 7252 1453 680 855 1810 861 817 995 687 614 1084 1383 280 1639 591 1438 1727 582 772 893 793 638 1596 850 967 1006 525 1189 725 1013 1146 863 6570 1854.5000000000 118 6570 45 45 1853.8900000000 1854.7700000000 0.8800000000 365 2288 0.4000000000 7 10 1854.5200000000 159.0615235109 45 100 292.1111111111 False False 183 219 408 347 358 389 407 184 125 515 368 332 211 129 467 310 389 195 115 467 280 343 358 398 275 306 361 169 438 228 82 325 246 340 265 365 358 104 351 460 226 283 236 113 117 6571 1857.6700000000 118 6571 33 32 1856.7600000000 1858.3500000000 1.5900000000 365 13193 1.0000000000 1 1 1857.6700000000 100.0000000000 32 100 428.5000000000 False False 161 843 764 68 101 473 64 114 447 99 4028 88 324 942 111 64 138 53 783 99 1038 82 91 69 808 74 298 143 68 410 574 293 6572 1866.4000000000 118 6572 65 40 1865.5200000000 1868.7900000000 3.2700000000 370 14381 1.0000000000 1 1 1866.4000000000 100.0000000000 40 100 95.7750000000 False False 71 167 81 86 137 98 86 55 72 101 77 91 90 98 77 88 77 74 89 108 121 88 217 64 80 102 86 57 111 90 95 117 91 99 57 87 140 142 100 64 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 6573 1874.6000000000 118 6573 48 48 1874.3500000000 1874.9800000000 0.6300000000 372 733 0.8484848484 19 33 1874.6900000000 356.2160594688 48 100 1033.4375000000 False False 1554 3231 1425 582 530 637 535 793 303 932 613 432 843 761 844 753 5425 3013 668 500 1263 718 669 1305 555 631 806 2665 383 1396 500 1422 1404 576 633 793 594 566 1050 712 701 860 472 1397 659 888 941 672 6574 1883.2000000000 118 6574 61 45 1882.2000000000 1884.0500000000 1.8500000000 373 11737 1.0000000000 1 1 1883.2000000000 100.0000000000 45 100 135.4666666666 False False 126 208 110 102 161 103 126 62 246 91 145 176 133 181 122 106 173 111 97 131 117 190 110 88 167 152 115 75 117 174 127 153 161 158 160 85 119 248 81 174 193 68 121 144 89 6575 1895.5800000000 118 6575 51 47 1894.8100000000 1896.0400000000 1.2300000000 380 588 3.0000000000 1 1 1895.5800000000 100.0000000000 47 100 165.7872340425 False False 250 492 245 86 88 133 85 135 161 113 86 134 120 164 138 740 443 105 63 186 94 107 179 60 97 125 444 70 191 95 246 237 114 84 108 97 94 231 129 110 107 81 253 87 129 142 114 6576 1902.0700000000 118 6576 49 48 1901.4000000000 1902.6600000000 1.2600000000 382 10267 1.0000000000 1 1 1902.0700000000 100.0000000000 48 100 493.5833333333 False False 358 899 326 374 627 376 632 389 383 548 702 363 627 784 488 510 446 472 442 1174 465 566 595 738 585 400 475 462 495 542 448 202 299 334 730 386 483 367 332 519 341 496 600 126 495 520 242 529 6577 1913.3800000000 118 6577 62 44 1912.4000000000 1914.3500000000 1.9500000000 386 6117 1.0000000000 1 1 1913.3800000000 100.0000000000 44 100 157.3409090909 False False 66 76 162 154 770 96 156 104 107 374 191 225 129 163 136 94 137 89 128 132 88 154 449 137 190 95 268 120 110 105 71 140 98 87 102 135 82 74 169 132 185 263 78 102 6578 1915.6000000000 118 6578 11 11 1914.8600000000 1916.7000000000 1.8400000000 387 7491 1.0000000000 1 1 1915.6000000000 100.0000000000 11 100 301.0909090909 False False 438 665 153 71 541 86 392 552 128 78 208 79a3773a-2d31-4e93-810d-9f040895a4ab NA A194006 101 True False False 1 6579 1929.7300000000 118 6579 48 48 1929.3400000000 1930.1900000000 0.8500000000 391 3215 0.8571428571 11 21 1929.7900000000 322.3308591624 48 100 1086.7291666666 False False 712 1539 707 1048 1213 1008 1095 747 840 1416 1159 934 1187 1423 1149 1155 878 914 1057 1772 1318 1204 1329 1279 1157 953 1155 1012 1173 1145 1045 611 1114 901 1326 883 1191 736 1095 1142 1019 1161 1378 271 1060 1457 975 1120 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 6580 1939.9200000000 118 6580 48 48 1939.1700000000 1940.4400000000 1.2700000000 397 1378 0.7956204379 91 137 1939.9200000000 486.9224255849 48 100 2520.5625000000 False False 3114 4376 2526 2048 2436 2413 3265 3735 903 734 2860 2475 3546 1793 718 4457 2332 4296 4141 5153 704 4282 1312 2876 3227 4011 1618 4369 1869 2817 1980 2573 624 1620 2085 3203 1848 3719 575 3893 524 2315 2650 2177 2872 1467 474 1982 6581 1945.0100000000 118 6581 56 47 1943.0800000000 1946.2300000000 3.1500000000 399 397 7.0000000000 1 1 1945.0100000000 100.0000000000 47 100 430.5106382978 False False 1941 1067 161 78 176 272 68 383 648 413 105 301 182 302 230 180 268 195 1674 135 67 491 419 417 651 93 237 238 401 77 1381 81 1584 518 198 298 191 309 441 297 71 75 168 1958 199 266 329 6582 1969.9100000000 118 6582 28 21 1969.3300000000 1970.6400000000 1.3100000000 405 12392 1.0000000000 1 1 1969.9100000000 100.0000000000 21 100 69.4761904761 False False 82 64 69 93 78 72 58 72 75 76 72 76 59 70 73 53 56 70 57 69 65 ef258448-bb27-433e-84f8-8891061b9358 Galactonic acid Acid (Hexonic) M000596 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1 576-36-3 ChEBI:16534 C00880 galactonate fd9fb30f-5f8d-486c-815c-90749331bb20 Galactonic acid (6TMS) A199002 101 C24H60O7Si6 True False False 1 6583 1977.1700000000 118 6583 50 48 1976.5900000000 1977.5500000000 0.9600000000 407 128 0.8800000000 39 50 1977.1600000000 197.6942840678 48 100 428.4583333333 False False 303 670 387 427 423 450 365 419 389 479 477 457 506 476 523 575 371 497 418 250 544 499 511 496 354 431 512 436 429 333 381 257 410 410 445 439 445 361 436 523 300 431 428 339 388 433 403 330 6584 1986.7700000000 118 6584 36 29 1985.5600000000 1987.6400000000 2.0800000000 411 686 1.3333333333 2 3 1986.7400000000 164.3955822647 29 100 87.3793103448 False False 80 140 81 59 80 102 68 81 56 75 95 69 129 110 123 120 100 90 112 63 96 80 60 84 56 90 101 73 61 6585 1997.3400000000 118 6585 47 47 1996.8700000000 1997.7300000000 0.8600000000 413 570 104.0000000000 1 1 1997.3400000000 100.0000000000 47 100 1079.0000000000 False False 1737 2541 750 872 993 1258 1409 524 904 1331 1060 940 768 999 1166 2452 1256 1046 364 1091 1698 954 1427 784 1086 922 1555 1019 1106 885 1010 949 736 744 910 912 918 974 1280 531 875 1289 1400 1048 812 798 630 ba71c79b-c9b1-451a-a5be-b480b5cc7d0c Palmitic acid Acid (Fatty acid trimethylsilyl ester) M000483 101 n- C16H32O2 InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) 57-10-3 CHEBI:15756 C00249 palmitic acid e8976ad5-04d7-4c42-8897-efcb2ca0a171 Hexadecanoic acid (1TMS) A205001 101 C19H40O2Si True False False 1 6586 2044.2000000000 118 6586 55 55 2043.7900000000 2044.5000000000 0.7100000000 429 3725 0.4666666666 7 15 2044.2300000000 1245.3580053652 55 100 866.2909090909 False False 666 752 760 994 839 803 815 752 693 977 808 847 647 803 687 825 782 805 1118 748 966 636 716 726 783 918 684 3588 874 816 800 845 737 902 864 846 675 904 864 813 812 747 892 930 770 1065 937 727 803 866 747 824 718 885 845 6587 2061.5600000000 118 6587 8 8 2061.3100000000 2062.1600000000 0.8500000000 435 14542 1.0000000000 1 1 2061.5600000000 100.0000000000 8 100 65.5000000000 False False 57 61 68 58 92 66 59 63 6588 2070.8400000000 118 6588 48 48 2070.3900000000 2071.2500000000 0.8600000000 438 2804 0.8369565217 50 92 2070.8100000000 302.7038375395 48 100 686.5208333333 False False 640 1239 671 700 753 579 797 732 560 650 783 654 779 731 518 936 675 827 689 926 468 835 809 874 654 768 778 763 737 445 693 644 436 605 633 736 610 644 494 829 355 739 706 576 620 586 436 641 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 6589 2078.5700000000 118 6589 48 48 2077.7700000000 2079.1000000000 1.3300000000 441 3994 0.8066298342 88 181 2078.5000000000 678.3939493035 48 100 2546.4375000000 False False 1464 3197 1391 2422 2392 2589 3369 2938 2193 2408 2252 2688 3086 2775 1964 3790 1381 3348 3147 3488 2136 3335 2284 2894 3273 2993 2535 3666 2641 1813 2491 1400 1940 2341 2885 2852 2862 2599 2057 3392 1493 2738 2513 1426 2512 2443 1571 2862 12d39077-7a6c-4ba8-9ebb-cfff87cd9770 NA211001 A211001 101 True False False 1 6590 2089.8800000000 118 6590 48 48 2089.5300000000 2090.2400000000 0.7100000000 445 858 0.8275862068 23 29 2090.0000000000 817.6737945492 48 100 494.6875000000 False False 610 1449 578 448 415 442 513 499 212 479 502 471 515 501 488 542 882 558 523 357 451 555 482 582 425 453 485 574 431 569 354 698 389 362 440 460 420 395 427 502 344 468 483 340 446 460 380 386 6591 2097.0300000000 118 6591 68 46 2096.2100000000 2098.3200000000 2.1100000000 446 9124 1.0000000000 1 1 2097.0300000000 100.0000000000 46 100 94.4565217391 False False 126 148 83 79 60 59 104 78 95 116 95 112 97 93 57 113 99 85 95 69 122 130 113 86 101 110 87 82 94 115 60 128 79 117 90 96 57 99 131 79 80 118 59 78 80 91 6592 2130.1900000000 118 6592 48 48 2129.8400000000 2130.6200000000 0.7800000000 456 2650 0.8958333333 44 48 2130.2300000000 114.8254778849 48 100 313.1250000000 False False 342 305 346 317 321 302 309 336 327 286 329 314 334 315 284 322 353 319 323 383 306 357 327 338 249 314 349 348 350 249 284 311 263 285 284 341 303 353 284 355 221 315 294 277 318 314 271 303 6593 2136.7700000000 118 6593 48 48 2136.2400000000 2137.2500000000 1.0100000000 457 1624 0.9180327868 33 61 2136.8000000000 310.3672600006 48 100 14587.2916666667 False False 15761 9897 14828 15788 14402 15570 14370 14485 14828 14971 15751 15311 14344 14505 15686 13124 14509 15384 13956 13443 15254 14498 15312 13563 14227 13507 14668 14785 14942 13581 14937 16402 13984 14919 15010 15546 15579 15231 15000 13285 10455 15571 14009 13696 16120 16085 14673 14438 6594 2151.5000000000 118 6594 61 48 2150.7800000000 2152.3900000000 1.6100000000 462 13629 1.0000000000 1 1 2151.5000000000 100.0000000000 48 100 177.5416666666 False False 148 324 222 179 177 145 233 211 145 160 178 136 147 168 124 241 213 244 176 311 124 303 149 273 166 211 149 229 178 148 144 174 121 110 190 187 147 134 114 198 91 144 182 148 158 180 162 126 6595 2200.0000000000 118 6595 76 53 2198.5200000000 2200.8000000000 2.2800000000 475 14894 1.0000000000 1 1 2200.0000000000 100.0000000000 53 100 96.2264150943 False False 70 66 95 137 119 92 92 130 64 108 73 55 120 88 78 98 99 104 110 93 102 117 104 121 111 107 94 104 67 64 111 97 116 109 95 87 95 119 112 96 116 96 90 68 67 89 102 91 115 81 116 84 66 6596 2216.2500000000 118 6596 56 46 2215.1800000000 2217.2400000000 2.0600000000 477 10962 1.0000000000 1 1 2216.2500000000 100.0000000000 46 100 107.6956521739 False False 110 152 67 88 94 92 82 112 118 121 136 144 147 65 111 146 103 110 134 152 79 159 150 95 132 99 106 107 67 107 69 103 84 85 72 118 106 88 162 76 104 89 125 113 67 108 6597 2223.2200000000 118 6597 22 20 2222.5000000000 2223.6600000000 1.1600000000 478 8188 1.0000000000 1 1 2223.2200000000 100.0000000000 20 100 70.5000000000 False False 93 67 76 61 57 71 66 70 69 86 84 75 69 73 66 81 55 67 52 72 6598 2241.6800000000 118 6598 56 55 2240.3900000000 2242.6600000000 2.2700000000 483 3268 1.2500000000 1 8 2240.8200000000 485.6139739045 55 100 1669.8181818181 False False 1309 1715 1549 1652 1836 1583 1548 1315 1652 1481 2010 2339 1240 1450 1601 1736 1737 1876 1942 1824 1666 1413 1317 1685 1551 1810 1425 3115 1623 1657 1653 1490 1326 1991 1638 1472 1465 1554 1789 2044 1509 1523 1568 2201 1620 1475 2067 1256 1808 1669 1639 1602 1571 1491 1762 52456612-1df9-4cf8-b114-6e9b1ef19f2c NA A228001 101 True False False 1 6599 2255.5200000000 118 6599 20 17 2254.8500000000 2256.1300000000 1.2800000000 488 4739 0.1875000000 15 16 2255.5800000000 100.0000000000 17 100 68.7647058823 False False 58 116 73 65 81 77 70 64 53 60 61 56 72 72 62 74 55 6600 2263.0200000000 118 6600 49 47 2262.3400000000 2263.5900000000 1.2500000000 490 5898 8.0000000000 1 1 2263.0200000000 100.0000000000 47 100 235.2553191489 False False 231 235 238 194 209 238 308 196 141 229 236 343 221 162 331 296 334 282 327 172 286 200 353 193 237 247 370 206 201 261 273 145 241 185 272 204 256 177 288 129 233 232 178 196 253 165 153 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 6601 2278.1800000000 118 6601 48 48 2277.5600000000 2278.6100000000 1.0500000000 492 1494 0.8173913043 26 115 2278.2100000000 2393.4708007988 48 100 14338.2916666667 False False 13124 14145 14055 13767 14864 13641 15151 14639 13926 13786 16019 14605 16294 14499 12789 16212 15656 16307 16055 15107 13057 16462 14975 15968 13413 15710 15766 16262 14276 10573 15026 11937 12943 15242 14347 15415 14464 14255 12842 15226 9270 14136 14926 10671 15853 14606 12199 13777 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 6602 2283.7500000000 118 6602 47 47 2283.0400000000 2284.3000000000 1.2600000000 493 2494 0.6338028169 38 71 2283.7700000000 414.4371567106 47 100 1241.3404255319 False False 1040 1048 1219 1239 1314 1398 1400 1096 1148 1310 1383 1428 1129 1016 1810 1313 1494 1439 1786 1103 1618 1231 1617 1068 1351 1220 1296 1216 804 1319 1005 1068 1105 1037 1390 1392 1128 1029 1570 630 1229 1233 903 1308 1405 1009 1049 202e4ec3-8441-447c-9298-cec00ed974f5 D230150 A230012 101 True False False 1 6603 2293.5400000000 118 6603 51 48 2292.9500000000 2294.1200000000 1.1700000000 499 3876 0.6666666666 16 21 2293.6100000000 174.7706586036 48 100 329.8125000000 False False 246 530 297 298 343 329 425 245 279 321 383 366 301 356 208 437 271 383 390 472 243 408 327 390 315 398 330 415 321 236 315 189 246 323 338 328 338 320 297 447 218 359 360 253 324 292 262 359 6604 2326.5200000000 118 6604 61 50 2325.4500000000 2327.7700000000 2.3200000000 505 32 14.0000000000 1 1 2326.5200000000 100.0000000000 50 100 293.4400000000 False False 502 312 119 145 365 142 67 948 550 380 67 230 1102 152 578 94 467 162 164 784 82 153 202 192 282 231 725 188 411 84 423 230 875 152 162 161 57 182 85 154 80 94 277 415 133 76 281 758 115 82 6605 2342.7200000000 118 6605 18 17 2342.1200000000 2343.3000000000 1.1800000000 512 8894 1.0000000000 1 1 2342.7200000000 100.0000000000 17 100 67.4705882352 False False 59 57 56 67 63 80 61 61 66 77 71 80 65 65 70 78 71 6606 2351.8900000000 118 6606 49 48 2351.2700000000 2352.3300000000 1.0600000000 514 3644 2.3750000000 1 8 2351.9600000000 836.8768692248 48 100 415.6875000000 False False 707 1353 1162 283 388 330 378 397 373 279 471 289 263 324 157 397 1012 421 335 385 305 525 375 534 276 399 315 462 216 583 307 640 324 247 259 344 373 285 338 426 212 392 364 635 238 417 211 247 416519bb-55ee-4191-9e7b-504a4dcb663f NA A243002 101 True False False 1 6607 2400.8900000000 118 6607 57 48 2400.0300000000 2401.7300000000 1.7000000000 525 3529 0.0909090909 15 33 2400.8900000000 319.6701645100 48 100 173.5833333333 False False 136 380 250 164 122 171 190 158 101 107 205 142 182 148 115 260 169 350 273 258 143 187 167 229 169 182 124 291 168 159 164 158 128 173 152 180 139 149 142 199 88 174 163 151 134 116 106 116 6608 2450.4600000000 118 6608 22 16 2449.7100000000 2451.4300000000 1.7200000000 537 2369 1.2500000000 2 4 2450.3600000000 105.0120541374 16 100 84.2500000000 False False 52 75 128 75 103 72 86 80 95 53 72 136 68 76 89 88 6609 2548.0500000000 118 6609 36 24 2547.1200000000 2549.1600000000 2.0400000000 555 13895 1.0000000000 1 1 2548.0500000000 100.0000000000 24 100 76.0833333333 False False 94 63 68 76 81 59 76 75 92 83 82 95 102 74 75 67 79 53 68 83 59 65 69 88 6610 2564.6800000000 118 6610 52 48 2563.9600000000 2565.3300000000 1.3700000000 559 14876 1.0000000000 1 1 2564.6800000000 100.0000000000 48 100 188.2083333333 False False 199 300 208 177 184 176 178 240 113 205 183 167 210 164 198 216 224 238 140 167 206 229 197 196 135 168 184 218 181 198 151 170 178 257 153 177 182 166 242 151 111 215 192 108 193 237 213 139 6611 2577.4300000000 118 6611 9 9 2577.0500000000 2577.5800000000 0.5300000000 561 2098 1.0000000000 4 4 2577.4000000000 100.0000000000 9 100 71.5555555555 False False 61 74 73 66 83 59 65 75 88 6612 2601.7900000000 118 6612 67 54 2600.9800000000 2602.5000000000 1.5200000000 566 12252 1.0000000000 1 1 2601.7900000000 100.0000000000 54 100 136.5000000000 False False 138 111 178 169 131 140 92 77 143 155 60 129 146 85 188 153 131 218 108 106 159 166 121 156 170 185 174 166 88 115 170 143 101 87 141 143 122 146 114 106 198 169 173 135 112 125 107 114 103 127 140 184 146 107 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 6613 2616.6200000000 118 6613 48 48 2615.9800000000 2617.0900000000 1.1100000000 569 1103 0.9310344827 46 87 2616.6300000000 1028.2834932400 48 100 7465.4166666666 False False 7330 6507 7222 6897 7608 7571 6960 7493 8919 8994 6826 60 8003 7384 7316 9566 7029 7044 7374 7078 7322 8777 7273 8707 7153 6792 6958 8179 7567 8638 6866 6993 7719 9038 8841 6565 7299 7058 7226 9074 7072 6967 7370 7146 8259 7743 9136 7421 6614 2620.2000000000 118 6614 25 25 2619.1600000000 2620.9600000000 1.8000000000 569 1155 6.0000000000 1 1 2620.2000000000 100.0000000000 25 100 4216.2000000000 False False 1120 5288 3309 3139 6593 6991 699 4279 2784 7623 990 6696 4369 6004 1853 7284 6072 887 1798 7010 2456 4138 3380 7641 3002 6615 2621.6300000000 118 6615 19 19 2621.3400000000 2622.4700000000 1.1300000000 569 1251 6.0000000000 1 1 2621.6300000000 100.0000000000 19 100 4567.3157894736 False False 4766 5224 5154 5304 1023 5919 5747 5975 5627 5226 2862 4681 5531 481 6074 6940 5968 3734 543 6616 2657.2200000000 118 6616 62 47 2656.4500000000 2658.4000000000 1.9500000000 580 3443 2.0000000000 1 1 2657.2200000000 100.0000000000 47 100 110.2553191489 False False 136 165 128 69 124 115 116 111 68 94 109 134 92 85 131 89 124 110 112 156 117 116 98 113 68 109 91 130 79 149 157 139 79 66 74 124 85 116 79 117 110 88 143 169 80 107 111 6617 2684.7300000000 118 6617 15 13 2683.9400000000 2685.1100000000 1.1700000000 588 14510 1.0000000000 1 1 2684.7300000000 100.0000000000 13 100 70.0000000000 False False 53 69 84 58 78 63 62 79 65 77 81 53 88 6618 2694.2400000000 118 6618 18 13 2693.6400000000 2695.0800000000 1.4400000000 591 948 2.0000000000 1 1 2694.2400000000 100.0000000000 13 100 71.3846153846 False False 79 70 87 59 68 58 59 71 68 92 81 55 81 6619 2697.7500000000 118 6619 25 20 2696.5600000000 2698.3500000000 1.7900000000 593 11830 1.0000000000 1 1 2697.7500000000 100.0000000000 20 100 85.2000000000 False False 70 129 66 108 120 90 69 67 78 62 108 56 89 93 74 117 69 77 94 68 6620 2719.9000000000 118 6620 58 48 2718.7600000000 2720.5800000000 1.8200000000 598 968 1.2500000000 4 8 2719.9000000000 110.7915289440 48 100 179.7708333333 False False 148 277 91 219 206 182 225 215 148 157 227 175 207 198 108 239 124 214 210 207 135 213 216 215 241 173 190 195 155 166 145 91 128 148 189 209 200 190 153 210 100 208 173 100 201 181 129 198 6621 2731.2900000000 118 6621 38 29 2730.3600000000 2732.2100000000 1.8500000000 600 2465 0.3333333333 15 15 2731.2500000000 110.1244498770 29 100 79.6551724137 False False 123 76 77 69 76 88 72 95 62 88 87 73 96 78 97 56 75 75 69 66 88 67 87 63 53 84 72 136 62 6622 2786.2500000000 118 6622 59 55 2785.5500000000 2786.8700000000 1.3200000000 615 610 1.5000000000 2 2 2786.3000000000 100.0000000000 55 100 294.9636363636 False False 347 225 316 327 274 346 276 139 324 420 283 246 161 307 159 351 345 291 433 232 179 316 280 237 354 350 337 347 382 327 257 350 343 271 288 313 300 331 368 284 333 298 404 340 204 375 178 146 238 253 227 331 389 289 202 6623 2798.6600000000 118 6623 55 55 2797.9500000000 2799.1100000000 1.1600000000 617 438 7.0000000000 3 3 2798.7500000000 100.0000000000 55 100 1478.6909090909 False False 1257 890 1631 1610 1427 1459 1195 321 1808 1984 1363 1392 670 2631 254 1832 2418 840 3046 827 1236 1882 1406 1400 1943 1928 2076 1325 2437 1033 686 1521 2168 1230 557 2132 1599 1861 1267 1014 1647 1802 1986 1470 1221 1805 1225 277 1314 1258 552 2510 2346 1619 740 6624 2817.4800000000 118 6624 26 16 2816.3700000000 2818.4000000000 2.0300000000 620 3298 2.0000000000 1 1 2817.4800000000 100.0000000000 16 100 94.4375000000 False False 74 65 101 133 88 114 93 104 83 97 72 76 77 110 66 158 6625 2826.4700000000 118 6625 12 12 2825.8300000000 2827.5300000000 1.7000000000 625 5611 0.2000000000 8 10 2826.1500000000 103.4928806390 12 100 76.5000000000 False False 112 64 94 73 99 61 80 75 56 81 65 58 6626 2931.8300000000 118 6626 20 16 2930.9600000000 2932.9000000000 1.9400000000 649 11364 1.0000000000 1 1 2931.8300000000 100.0000000000 16 100 71.5625000000 False False 62 59 64 87 99 60 94 87 79 51 56 80 62 81 57 67 6627 3071.7800000000 118 6627 51 42 3070.9000000000 3072.9000000000 2.0000000000 670 2113 1.0000000000 3 3 3071.8700000000 100.0000000000 42 100 103.0000000000 False False 99 234 161 79 124 79 163 94 85 117 63 96 106 87 132 114 73 88 73 133 82 168 67 84 94 67 100 103 123 89 127 74 85 122 105 99 71 77 78 90 121 100 6628 3323.6600000000 118 6628 59 42 3322.3700000000 3324.8000000000 2.4300000000 754 2927 1.5000000000 2 2 3323.6600000000 100.0000000000 42 100 111.5476190476 False False 134 146 95 91 92 120 100 164 68 84 94 94 159 182 81 151 140 130 200 61 134 122 73 100 76 58 98 107 77 127 88 128 103 195 67 89 105 78 55 184 138 97 6629 956.4600000000 119 6629 28 26 955.5000000000 957.0500000000 1.5500000000 1 4809 0.8125000000 13 16 956.3600000000 128.2001622602 26 100 323.6153846153 False False 359 351 97 433 380 455 156 252 362 426 425 298 276 415 289 319 355 356 110 376 315 356 265 324 256 408 6630 958.3800000000 119 6630 20 17 957.3700000000 958.9600000000 1.5900000000 3 5815 3.0000000000 1 1 958.3800000000 100.0000000000 17 100 260.7058823529 False False 359 96 153 279 331 338 321 317 106 365 291 93 395 406 294 189 99 6631 961.6600000000 119 6631 54 52 961.3200000000 962.0700000000 0.7500000000 4 13444 1.0000000000 1 1 961.6600000000 100.0000000000 52 100 181.1538461538 False False 203 168 229 171 182 154 202 236 230 157 51 214 214 162 216 164 201 214 181 181 185 188 233 189 165 266 213 164 206 215 175 82 164 192 195 177 171 147 235 145 207 159 109 223 185 162 164 92 181 180 204 117 6632 969.2300000000 119 6632 55 50 968.6800000000 970.2000000000 1.5200000000 8 14451 1.0000000000 1 1 969.2300000000 100.0000000000 50 100 104.8000000000 False False 104 133 73 68 160 73 82 156 86 115 112 111 114 98 106 103 82 84 219 65 92 81 75 118 128 88 100 99 90 95 112 140 106 106 72 111 82 68 117 120 123 80 149 121 62 99 163 106 125 68 6633 971.4400000000 119 6633 34 32 970.5700000000 971.7500000000 1.1800000000 8 1976 2.0000000000 1 1 971.4400000000 100.0000000000 32 100 234.7500000000 False False 153 82 104 135 55 713 108 103 105 76 97 110 86 586 2381 91 80 124 67 87 790 55 54 291 66 73 86 124 69 80 371 110 6634 974.3400000000 119 6634 56 51 973.9600000000 975.7100000000 1.7500000000 9 3933 1.0000000000 1 2 974.3100000000 109.7826194674 51 100 185.9215686274 False False 246 238 95 225 237 99 104 107 268 217 141 232 147 177 185 141 254 209 232 239 235 262 118 158 204 186 294 190 147 172 248 238 204 127 120 184 215 213 185 248 230 225 162 114 113 61 121 233 215 163 104 6635 984.3100000000 119 6635 55 55 983.9900000000 984.6100000000 0.6200000000 9 7905 1.0000000000 1 1 984.3100000000 100.0000000000 55 100 415.1818181818 False False 408 353 435 431 358 481 351 388 412 503 432 415 385 447 426 486 400 430 512 245 368 437 445 392 478 461 460 445 432 324 385 432 458 355 427 482 462 417 395 348 444 470 478 472 424 482 427 365 261 290 321 480 439 444 337 6636 988.4800000000 119 6636 55 55 988.2100000000 989.5500000000 1.3400000000 11 5115 1.0000000000 6 10 988.4700000000 202.0930241129 55 100 530.2363636363 False False 673 797 338 897 398 450 343 242 551 457 370 662 256 643 802 751 414 604 533 284 932 692 481 595 403 810 866 870 463 342 312 684 767 682 448 495 734 404 408 527 677 628 438 451 680 376 323 187 270 260 787 470 551 462 223 6637 1014.4400000000 119 6637 52 51 1013.6000000000 1015.5400000000 1.9400000000 24 3569 1.0000000000 1 1 1014.4400000000 100.0000000000 51 100 622.8431372549 False False 202 219 1239 362 322 708 533 1131 183 2319 603 912 1052 1514 854 854 386 343 703 116 117 268 185 396 189 612 275 290 1347 348 137 430 440 724 1792 98 721 363 216 398 398 490 279 780 1820 1554 235 525 494 227 1062 6638 1017.4900000000 119 6638 27 23 1017.1900000000 1018.3600000000 1.1700000000 24 7490 1.0000000000 1 1 1017.4900000000 100.0000000000 23 100 107.6956521739 False False 141 166 90 111 111 141 105 56 138 160 122 110 114 57 156 114 66 107 68 56 106 125 57 6639 1030.4400000000 119 6639 54 54 1030.1400000000 1031.1700000000 1.0300000000 29 1782 0.8636363636 8 22 1030.4300000000 259.9135212556 54 100 695.8888888888 False False 779 891 331 1095 730 342 506 1038 385 298 582 872 978 870 1169 978 668 744 391 1397 481 489 704 226 1051 1017 1182 269 791 566 1059 713 928 621 451 994 442 245 705 663 656 232 660 934 204 1135 967 618 425 1149 252 561 384 760 6640 1044.8600000000 119 6640 64 43 1043.6900000000 1045.8400000000 2.1500000000 33 15020 1.0000000000 1 1 1044.8600000000 100.0000000000 43 100 102.7209302325 False False 64 61 117 114 69 125 105 96 119 220 78 52 130 153 178 70 69 142 112 158 109 87 54 95 69 87 59 87 89 121 65 60 91 106 100 73 159 124 156 123 103 98 70 6641 1058.2300000000 119 6641 60 55 1057.5900000000 1059.1400000000 1.5500000000 38 11277 1.0000000000 1 1 1058.2300000000 100.0000000000 55 100 347.8181818181 False False 436 368 197 475 518 204 219 364 370 333 331 393 393 288 393 366 196 424 354 101 364 475 477 511 306 368 444 361 393 503 294 396 365 428 539 264 245 147 273 455 498 331 479 385 422 243 184 326 137 119 357 462 341 318 197 6642 1079.2800000000 119 6642 76 53 1077.9700000000 1080.8000000000 2.8300000000 46 12652 1.0000000000 1 1 1079.2800000000 100.0000000000 53 100 211.4528301886 False False 198 227 238 252 301 217 286 116 179 233 208 175 251 243 100 119 182 271 260 208 338 191 259 69 240 237 200 192 190 287 98 192 303 248 242 226 215 172 281 99 216 137 262 279 191 153 128 210 245 286 190 187 180 6643 1085.4900000000 119 6643 53 53 1084.9800000000 1086.8800000000 1.9000000000 48 3142 0.9545454545 4 22 1084.8000000000 1337.4563739465 53 100 6870.7169811320 False False 6464 4346 12524 5247 4890 11987 9518 3175 5601 3928 8896 4219 3318 11295 7804 13026 4051 4258 8082 8113 6381 4984 4613 8272 5563 5292 6197 6208 4305 9254 5647 5913 4823 5220 12402 12882 13678 5445 4875 5614 5950 5640 4039 5374 10345 6641 8358 8465 5046 5957 6950 3862 9211 6644 1089.2200000000 119 6644 52 50 1088.3800000000 1090.5100000000 2.1300000000 48 4685 4.0000000000 1 1 1089.2200000000 100.0000000000 50 100 2325.5400000000 False False 2268 143 3626 3808 128 89 3540 3444 4027 550 3697 2704 810 1482 4065 3895 106 1072 3003 3398 3926 1517 3181 3537 2483 3085 3741 486 2977 2752 4074 3569 170 140 2689 3827 2541 2716 2805 4363 3219 1145 1012 302 248 2717 2137 1577 3401 85 6645 1094.9400000000 119 6645 40 26 1094.0900000000 1096.2700000000 2.1800000000 52 5344 1.0000000000 1 1 1094.9400000000 100.0000000000 26 100 180.8076923076 False False 62 91 63 100 306 327 209 516 514 386 258 68 61 69 62 99 172 65 184 226 82 279 168 63 186 85 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 6646 1104.2400000000 119 6646 55 55 1104.0900000000 1104.9500000000 0.8600000000 56 4478 0.9375000000 3 16 1104.2400000000 20287.2597082287 55 100 6298.3090909090 False False 2557 1980 5332 2514 2657 2996 2818 28707 4763 14422 11756 3933 22088 809 31723 2597 604 2439 2717 1690 22470 2730 2254 3398 13137 2420 1001 1181 4377 2905 2859 1702 1894 4482 3689 1835 4346 2807 11601 2756 1482 3039 3122 10892 2437 16304 8540 24031 2011 1313 12922 1716 907 11524 3221 6647 1131.0200000000 119 6647 55 55 1130.4700000000 1131.8500000000 1.3800000000 70 1858 1.3333333333 1 3 1131.0200000000 1290.6380438142 55 100 4581.4363636363 False False 2022 1804 7027 2709 2966 9274 5549 4764 1921 4379 16072 3950 4184 7119 4084 5489 8982 2924 3148 8210 3083 2048 1537 2407 2312 3273 1681 3976 2674 1966 9879 3200 1819 3361 3279 6749 9956 2229 5533 2758 2076 3416 3599 3674 2125 7819 5042 5918 6296 10094 2518 4092 4218 2571 8224 6648 1137.6100000000 119 6648 44 44 1136.7500000000 1138.5000000000 1.7500000000 71 10929 1.0000000000 1 1 1137.6100000000 100.0000000000 44 100 139.7045454545 False False 115 75 170 114 87 141 75 129 143 221 214 263 222 61 189 100 100 60 175 160 130 223 95 145 178 90 182 124 134 230 150 108 127 179 108 93 158 66 207 172 99 86 150 99 645cbf67-e21b-4fec-bc91-9ee4f72ff2bb D114625 A114010 101 True False False 1 6649 1145.7600000000 119 6649 52 51 1145.4800000000 1146.4300000000 0.9500000000 72 4656 0.9629629629 20 27 1145.7600000000 186.9559656901 51 100 385.7647058823 False False 248 425 301 484 441 403 392 64 411 160 509 389 98 403 389 550 476 484 109 266 444 527 333 467 477 480 365 486 467 477 425 419 295 382 261 391 413 498 346 381 399 533 538 404 334 348 242 403 369 364 404 6650 1168.6900000000 119 6650 32 29 1168.1300000000 1169.5500000000 1.4200000000 80 8095 0.6666666666 2 3 1168.6900000000 110.4228892356 29 100 113.8275862068 False False 70 61 113 77 141 147 221 118 104 130 78 127 90 67 120 73 172 171 158 106 76 159 95 106 108 57 105 169 82 6651 1178.7000000000 119 6651 42 29 1177.7700000000 1180.0800000000 2.3100000000 86 3788 1.0000000000 1 2 1178.6300000000 109.3945517616 29 100 148.8965517241 False False 215 377 85 81 92 57 76 160 80 57 111 218 247 200 348 223 115 103 136 196 120 65 122 131 164 169 82 212 76 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 6652 1196.7500000000 119 6652 42 41 1196.2600000000 1197.4600000000 1.2000000000 91 3758 0.6923076923 22 26 1196.7900000000 260.6390692824 41 100 663.2439024390 False False 341 287 653 303 291 759 1372 160 354 323 930 2962 383 388 239 381 1181 298 764 276 314 330 944 402 695 352 1202 1985 745 274 569 269 1493 277 659 205 227 511 997 1642 456 6653 1204.9000000000 119 6653 58 49 1204.3600000000 1205.7700000000 1.4100000000 95 5224 2.0000000000 1 1 1204.9000000000 100.0000000000 49 100 164.5714285714 False False 231 210 279 118 228 105 78 181 166 212 299 260 176 167 86 117 332 140 112 166 61 298 277 274 98 145 102 234 212 212 129 72 231 69 113 125 128 98 131 162 93 109 182 153 90 241 145 93 124 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 6654 1236.1000000000 119 6654 55 55 1235.5200000000 1236.9200000000 1.4000000000 108 1612 1.0000000000 9 26 1236.1000000000 1779.0055169678 55 100 9156.1636363636 False False 10548 8971 9187 10164 8230 9136 7960 7025 9844 10936 8228 8782 6948 10282 8064 10115 9274 8497 11912 8181 8753 10548 9794 8516 10483 9969 10974 10173 10018 8339 7397 9887 10702 8861 8345 9629 9668 8833 9647 8756 10062 10133 10459 8439 8470 10059 7299 7510 7314 7834 8614 9767 9514 9218 7321 6655 1241.6000000000 119 6655 28 24 1240.8500000000 1242.2300000000 1.3800000000 110 15235 1.0000000000 1 1 1241.6000000000 100.0000000000 24 100 83.6250000000 False False 53 104 120 73 79 88 136 111 90 65 106 82 60 78 93 69 77 63 75 58 60 77 108 82 6656 1253.0300000000 119 6656 47 47 1252.4900000000 1253.5900000000 1.1000000000 114 4352 0.9122807017 30 57 1253.0500000000 837.2670593862 47 100 2004.6170212766 False False 1877 1192 2759 2113 1675 1860 2946 1432 868 2560 2372 1701 1867 1229 2058 2270 3148 2326 2920 982 3015 1810 2257 2630 2225 2155 3294 2002 1310 2533 1765 685 2553 2128 2930 2306 2382 762 2981 644 1601 1651 1347 2446 2156 1087 1407 6657 1259.6100000000 119 6657 55 55 1259.1000000000 1259.9100000000 0.8100000000 118 7112 0.8000000000 1 5 1259.6000000000 739.3465682972 55 100 2748.2909090909 False False 2623 2847 3840 2420 2617 2664 2829 2489 2860 2550 3013 2662 2447 2669 2774 2813 2805 2499 2622 2711 2641 2803 2617 2512 4598 2646 2556 2856 3012 2647 2616 2366 3039 2816 2588 2526 3762 2596 2613 2548 2668 2811 3062 2506 2947 2232 2423 2291 2901 2996 2627 2760 2574 2475 2771 6658 1262.5700000000 119 6658 36 36 1262.3000000000 1263.0600000000 0.7600000000 118 12216 1.0000000000 1 1 1262.5700000000 100.0000000000 36 100 825.9166666666 False False 1272 227 175 137 186 2387 78 157 212 1057 4143 601 72 140 2107 163 600 97 137 968 895 494 1240 1984 1235 109 467 2570 108 1078 288 161 126 536 3403 123 6659 1273.2700000000 119 6659 36 29 1272.7500000000 1274.2000000000 1.4500000000 121 8366 1.0000000000 1 1 1273.2700000000 100.0000000000 29 100 75.2413793103 False False 84 55 76 69 61 53 70 80 64 97 67 100 83 72 76 91 58 74 84 95 75 103 66 77 77 67 70 62 76 6660 1289.9000000000 119 6660 49 49 1289.5900000000 1290.5600000000 0.9700000000 128 3946 0.8571428571 16 28 1289.9600000000 332.5410763916 49 100 794.8571428571 False False 779 1497 604 1020 834 727 674 55 878 650 674 719 1027 535 812 822 701 1000 1119 935 945 630 1088 852 907 882 835 942 1069 909 575 829 649 413 819 926 994 925 690 675 1199 514 456 551 533 836 877 675 691 6661 1296.2500000000 119 6661 45 42 1295.4900000000 1297.0200000000 1.5300000000 130 1988 0.1034482758 22 58 1296.3200000000 3624.7761182293 42 100 969.3809523809 False False 556 537 4360 258 235 938 2541 553 243 537 227 4742 84 5402 675 1197 468 1734 523 81 435 288 1854 99 447 77 400 864 1467 156 105 136 467 182 711 456 2745 2652 454 317 87 424 6662 1301.9400000000 119 6662 49 48 1301.1800000000 1302.7200000000 1.5400000000 132 4416 2.0000000000 1 1 1301.9400000000 100.0000000000 48 100 493.1875000000 False False 349 760 722 344 339 356 869 513 372 80 429 305 568 224 116 1065 116 474 365 667 843 138 386 178 529 359 728 182 460 233 462 473 458 200 282 255 552 320 884 219 508 105 565 744 3130 325 396 726 6663 1309.2200000000 119 6663 51 48 1308.7700000000 1309.5900000000 0.8200000000 136 1814 10.0000000000 1 1 1309.2200000000 100.0000000000 48 100 208.7916666666 False False 166 290 209 165 135 196 161 176 238 458 136 182 145 204 387 114 273 202 155 193 520 148 270 244 110 120 225 173 153 140 149 139 348 212 185 139 170 132 432 135 314 151 129 217 163 171 346 202 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 6664 1319.2400000000 119 6664 48 48 1318.9900000000 1319.6800000000 0.6900000000 140 3075 0.9473684210 18 57 1319.2300000000 1687.9477717583 48 100 3215.1041666666 False False 794 1875 980 3459 2547 2824 4260 2975 2984 3271 3083 3248 3962 2625 3936 4277 1199 3399 3391 3997 4528 3242 3413 4774 3228 2972 3161 5070 3213 1949 3400 898 4705 1809 4107 3917 3975 2887 4465 3377 3652 4013 2982 1527 2613 3930 4116 3316 6665 1329.0200000000 119 6665 57 52 1328.5200000000 1329.7100000000 1.1900000000 145 11844 1.0000000000 1 1 1329.0200000000 100.0000000000 52 100 101.2884615384 False False 72 73 80 129 124 102 121 108 111 103 67 132 108 80 107 129 118 111 73 93 100 113 138 80 110 114 124 104 131 101 90 64 56 134 87 80 111 96 109 110 86 75 99 124 122 108 100 94 118 91 77 80 6666 1335.8600000000 119 6666 14 11 1335.4200000000 1336.3700000000 0.9500000000 147 7616 1.0000000000 1 1 1335.8600000000 100.0000000000 11 100 81.9090909090 False False 65 76 66 103 98 83 72 66 70 60 142 6667 1345.0400000000 119 6667 51 43 1344.4800000000 1345.3500000000 0.8700000000 153 9079 1.0000000000 1 2 1345.0200000000 155.8668601785 43 100 131.3255813953 False False 73 153 114 122 131 128 91 249 93 129 85 170 206 109 107 100 102 277 117 154 92 124 104 150 115 114 107 63 206 124 119 116 152 70 245 112 238 72 85 92 120 200 117 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 6668 1350.0000000000 119 6668 49 48 1349.5200000000 1350.2900000000 0.7700000000 154 4216 0.8627450980 30 51 1350.0200000000 506.6417146140 48 100 1264.8541666666 False False 562 1073 1992 647 683 1941 2842 899 882 184 2194 1122 5401 532 218 5301 591 923 1093 2336 240 792 564 1315 814 1771 539 845 484 829 2013 1020 1458 818 501 889 727 1795 141 728 229 3778 3569 757 908 765 185 823 6669 1354.0800000000 119 6669 16 13 1353.4000000000 1354.4900000000 1.0900000000 155 7542 1.0000000000 1 1 1354.0800000000 100.0000000000 13 100 77.8461538461 False False 79 60 64 68 79 95 89 106 72 82 93 51 74 6670 1357.2400000000 119 6670 49 31 1356.4700000000 1358.0400000000 1.5700000000 156 15271 1.0000000000 1 1 1357.2400000000 100.0000000000 31 100 93.6774193548 False False 90 103 81 71 115 94 118 89 70 88 83 90 106 136 110 87 69 74 122 67 68 107 95 71 80 94 99 148 85 109 85 6671 1364.3900000000 119 6671 23 19 1363.6900000000 1364.9300000000 1.2400000000 159 13806 1.0000000000 1 1 1364.3900000000 100.0000000000 19 100 74.4210526315 False False 112 107 60 65 82 82 54 129 78 78 60 59 65 58 57 62 81 74 51 6672 1368.3800000000 119 6672 60 47 1367.7500000000 1369.0200000000 1.2700000000 161 12669 1.0000000000 1 1 1368.3800000000 100.0000000000 47 100 142.2553191489 False False 298 622 295 105 119 102 142 106 77 158 68 155 101 58 186 239 147 151 132 72 127 132 189 107 101 122 140 73 155 108 250 94 99 67 92 75 113 59 122 60 150 180 386 116 101 58 77 6673 1375.1700000000 119 6673 47 45 1374.1900000000 1375.5700000000 1.3800000000 163 11218 1.0000000000 1 1 1375.1700000000 100.0000000000 45 100 325.9555555555 False False 258 716 135 188 438 765 165 175 90 466 294 1287 184 62 1308 69 109 275 505 95 178 266 167 517 98 75 223 156 472 282 623 184 201 135 213 326 128 90 74 1127 908 122 126 202 191 6674 1390.1800000000 119 6674 50 48 1389.8300000000 1390.5400000000 0.7100000000 171 4959 24.0000000000 1 1 1390.1800000000 100.0000000000 48 100 353.9375000000 False False 258 500 379 264 323 267 248 218 415 597 309 262 202 417 700 313 348 378 247 593 617 512 437 244 284 334 445 274 332 242 222 204 457 432 319 232 307 256 604 402 354 255 263 214 328 376 493 312 6675 1400.7100000000 119 6675 24 21 1400.1100000000 1400.9900000000 0.8800000000 178 4571 0.1538461538 12 13 1400.7600000000 149.9362174275 21 100 80.0952380952 False False 82 90 76 58 68 88 203 81 69 89 58 77 60 62 107 55 66 61 70 90 72 6676 1405.7300000000 119 6676 49 48 1405.2900000000 1406.0500000000 0.7600000000 180 4941 5.0000000000 1 1 1405.7300000000 100.0000000000 48 100 304.9166666666 False False 246 378 230 319 283 253 389 335 188 190 424 358 406 210 131 445 364 510 437 309 239 614 300 312 348 352 268 504 302 328 244 315 172 133 247 393 297 288 172 451 161 267 333 160 315 216 233 267 011c13a9-2e87-47ba-8bfc-b4b403574ae9 D141181 A141013 101 True False False 1 6677 1411.0800000000 119 6677 48 48 1410.8000000000 1411.5300000000 0.7300000000 182 2886 0.9259259259 24 27 1411.1000000000 180.0893428880 48 100 495.4375000000 False False 241 527 575 381 374 496 471 372 561 650 524 524 400 530 667 570 435 527 373 1007 659 841 695 371 329 550 673 412 427 348 449 375 651 567 372 342 455 431 541 523 437 436 464 223 469 589 449 498 6678 1420.9500000000 119 6678 49 48 1420.7000000000 1421.4300000000 0.7300000000 188 3466 8.0000000000 1 1 1420.9500000000 100.0000000000 48 100 482.8541666666 False False 115 248 167 616 469 443 200 391 614 1244 377 428 265 645 1303 216 217 166 309 174 1538 415 796 266 371 271 518 192 551 161 538 94 563 551 708 353 518 247 1185 472 798 271 197 99 446 663 1412 376 6679 1442.3800000000 119 6679 31 21 1442.0400000000 1442.9100000000 0.8700000000 196 12019 0.6666666666 3 3 1442.2900000000 100.0000000000 21 100 76.2380952380 False False 79 53 64 79 103 62 72 73 61 57 84 113 91 82 90 92 64 95 67 63 57 6680 1453.3200000000 119 6680 51 40 1452.7600000000 1453.8400000000 1.0800000000 201 10507 1.0000000000 1 1 1453.3200000000 100.0000000000 40 100 95.5500000000 False False 133 83 107 74 83 67 148 73 75 74 103 92 116 92 117 64 142 91 110 99 128 110 66 77 95 94 94 90 86 66 154 98 88 97 82 98 57 84 116 99 6681 1462.7800000000 119 6681 48 48 1462.3700000000 1463.2400000000 0.8700000000 206 1067 4.0000000000 1 1 1462.7800000000 100.0000000000 48 100 4439.7500000000 False False 2758 4703 4756 4307 5517 5010 5180 5815 4106 5212 5764 3731 5003 3525 4300 8648 3940 4540 7194 5290 4855 7570 3766 3670 3276 6314 4036 3521 3670 2851 4324 2627 3308 2843 3052 4798 3706 3947 4488 6332 2473 4618 5277 2828 6489 2828 3549 2793 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 6682 1475.7400000000 119 6682 50 50 1475.2500000000 1476.4300000000 1.1800000000 211 619 0.8965517241 28 87 1475.7400000000 1283.2366039888 50 100 5951.3400000000 False False 1895 3987 3167 4577 5224 5155 2855 2897 5726 18851 4106 96 3323 3640 7588 20149 4989 75 2472 3799 2649 3924 21105 3494 8878 5693 3444 3436 7597 3446 4664 1418 4854 1200 17771 7882 5534 3451 4635 2416 18022 3775 11846 3871 4838 2535 3758 6342 16192 4326 6683 1488.7000000000 119 6683 53 48 1488.2500000000 1489.3400000000 1.0900000000 217 4620 3.0000000000 1 1 1488.7000000000 100.0000000000 48 100 140.8958333333 False False 234 383 281 112 109 107 131 96 129 99 101 121 120 104 126 100 371 112 102 106 140 99 126 146 118 117 151 174 126 144 134 216 109 97 131 117 123 98 165 132 87 104 129 248 109 114 112 153 6684 1500.3000000000 119 6684 22 16 1499.4600000000 1501.2800000000 1.8200000000 221 6043 1.0000000000 1 1 1500.3000000000 100.0000000000 16 100 74.5625000000 False False 90 69 63 66 70 59 80 77 110 66 70 64 75 64 91 79 a4b5fb11-a4b6-4d75-9860-2acf670700b9 Aspartic acid Acid (Amino) M000033 101 L- C4H7NO4 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 56-84-8 ChEBI:17053 C00049 aspartate 04c8aa50-98ba-4f4d-910e-5ce8cce70527 Aspartic acid (3TMS) A152002 101 C13H31NO4Si3 55268-53-6 True False False 1 6685 1508.0400000000 119 6685 38 36 1507.6700000000 1508.5900000000 0.9200000000 226 3608 0.6000000000 17 25 1508.0400000000 171.7343414331 36 100 387.5277777777 False False 397 356 200 498 556 211 246 371 176 653 186 948 177 203 129 445 200 254 283 336 76 446 79 1904 307 102 333 329 230 211 370 961 729 186 625 238 6686 1521.9600000000 119 6686 48 41 1521.1900000000 1522.5300000000 1.3400000000 232 13823 1.0000000000 1 1 1521.9600000000 100.0000000000 41 100 139.3902439024 False False 105 228 142 138 108 124 164 141 76 109 150 171 266 168 85 165 100 160 88 106 137 145 183 108 212 113 169 107 149 123 156 149 84 173 101 122 100 122 196 179 93 6687 1526.4800000000 119 6687 56 51 1525.7000000000 1527.5200000000 1.8200000000 234 1353 2.0000000000 2 2 1526.3600000000 100.0000000000 51 100 515.1960784313 False False 305 283 422 592 608 638 555 63 722 546 781 65 595 636 361 683 683 663 107 235 619 316 847 656 650 207 532 493 680 231 593 352 484 322 685 548 626 550 683 514 873 744 88 554 513 519 408 534 609 775 527 6688 1537.2100000000 119 6688 57 49 1536.5900000000 1537.8300000000 1.2400000000 240 6788 0.1818181818 2 11 1537.3200000000 291.5169463331 49 100 154.1224489795 False False 265 677 151 120 114 99 142 133 111 122 92 141 141 121 201 159 200 152 142 141 171 144 115 193 121 158 158 143 107 123 98 232 133 163 149 156 91 126 137 147 62 137 128 121 307 148 125 125 110 eb7383e2-8025-4347-a7fa-758a2bed3e16 Threonic acid Acid (Hydroxy) M000078 101 L- C4H8O5 InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1 7306-96-9 ChEBI:15908 C01620 threonate 37ec4174-f358-4860-9d99-98104be33a70 Threonic acid (4TMS) A156001 101 C16H40O5Si4 38191-88-7 True False False 1 6689 1543.1900000000 119 6689 49 49 1542.7400000000 1543.4300000000 0.6900000000 244 4987 0.9743589743 25 39 1543.1900000000 223.6784144782 49 100 677.0816326530 False False 701 1102 722 586 628 664 597 841 73 624 880 634 685 439 694 872 714 1119 715 545 626 1153 650 683 739 498 477 916 656 520 485 428 547 954 641 553 526 516 538 1624 804 572 471 590 671 554 530 849 571 19b5ec6a-0881-47a0-8f72-d76dd8efd861 D155405 A155014 101 True False False 1 6690 1552.6800000000 119 6690 49 48 1552.1800000000 1552.9900000000 0.8100000000 248 3964 0.6363636363 18 22 1552.6700000000 131.6486680719 48 100 314.3750000000 False False 400 686 367 237 337 251 354 340 178 257 345 304 351 246 164 357 644 356 402 437 269 391 260 410 283 355 234 425 265 357 265 335 230 170 217 339 175 289 234 423 170 348 381 286 290 292 165 219 6691 1557.8900000000 119 6691 44 33 1557.2200000000 1558.7700000000 1.5500000000 250 5907 0.2857142857 5 7 1557.8900000000 146.8907756326 33 100 92.3030303030 False False 82 152 66 64 72 80 114 55 78 116 160 135 65 90 111 86 76 88 73 66 88 85 93 102 107 87 69 151 70 82 91 141 51 6692 1563.9800000000 119 6692 10 8 1563.7000000000 1564.4600000000 0.7600000000 253 5274 1.0000000000 1 1 1563.9800000000 100.0000000000 8 100 74.3750000000 False False 89 80 67 65 85 78 73 58 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 6693 1570.4400000000 119 6693 48 48 1570.2500000000 1570.7700000000 0.5200000000 256 57 0.8070175438 14 57 1570.4800000000 1782.4688849201 48 100 4371.6250000000 False False 1990 4538 2961 3345 2814 3888 4389 5359 2941 3971 3666 4184 5784 4015 4304 8943 2985 9604 7497 5111 4513 7776 3676 3497 4872 5485 3686 9229 4249 3426 3635 3032 3756 3351 3884 4764 3745 4200 3834 5584 2854 4095 4173 1880 3419 4154 3458 3322 6694 1583.5600000000 119 6694 34 32 1582.7000000000 1583.9500000000 1.2500000000 262 2559 3.6666666666 2 6 1583.4800000000 172.5347309644 32 100 522.7500000000 False False 526 1032 56 483 838 848 195 141 299 633 987 1347 819 637 96 744 1005 89 164 594 207 876 96 153 235 470 287 1029 492 837 419 94 6695 1599.4600000000 119 6695 52 42 1598.4600000000 1600.0400000000 1.5800000000 272 10896 1.0000000000 1 1 1599.4600000000 100.0000000000 42 100 104.3095238095 False False 67 179 120 67 109 55 86 109 75 84 108 121 93 85 90 92 129 93 154 139 77 62 135 78 184 95 93 84 108 185 115 185 67 174 81 69 68 76 71 111 95 113 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 6696 1612.3300000000 119 6696 48 48 1611.9200000000 1612.6300000000 0.7100000000 276 342 0.8461538461 44 52 1612.2600000000 212.2798772232 48 100 555.0000000000 False False 117 365 692 466 269 746 701 571 427 408 712 551 1169 420 405 1155 399 279 257 740 845 337 684 646 386 568 724 339 293 181 657 193 1695 636 329 522 492 515 292 346 672 1104 929 161 494 911 386 454 6697 1616.7800000000 119 6697 26 25 1616.2000000000 1617.2400000000 1.0400000000 277 4103 2.0000000000 1 1 1616.7800000000 100.0000000000 25 100 79.3200000000 False False 73 129 69 98 67 75 68 71 76 94 104 85 81 53 71 56 66 95 64 126 80 86 62 61 73 6698 1620.5500000000 119 6698 19 14 1620.1200000000 1621.3200000000 1.2000000000 278 6341 1.0000000000 1 1 1620.5500000000 100.0000000000 14 100 77.7142857142 False False 75 72 69 96 56 80 95 63 84 104 85 81 73 55 6699 1631.5100000000 119 6699 55 47 1630.9600000000 1632.1000000000 1.1400000000 284 3062 2.0000000000 1 1 1631.5100000000 100.0000000000 47 100 287.4042553191 False False 147 386 218 316 80 297 578 102 336 499 450 95 342 159 141 343 370 421 89 123 344 250 234 284 340 353 175 133 421 318 118 295 124 81 320 113 123 378 351 802 820 322 328 392 97 93 407 6700 1639.5900000000 119 6700 12 12 1639.1300000000 1639.9500000000 0.8200000000 287 14152 1.0000000000 1 1 1639.5900000000 100.0000000000 12 100 67.9166666666 False False 56 69 75 56 64 75 77 55 71 55 93 69 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 6701 1644.8400000000 119 6701 50 47 1644.1800000000 1645.1600000000 0.9800000000 289 827 0.7111111111 39 45 1644.8600000000 125.8655079409 47 100 436.4042553191 False False 597 695 501 310 523 474 637 416 251 171 484 499 444 251 97 564 655 644 594 912 196 408 240 553 339 675 269 475 299 577 527 482 156 96 252 577 323 628 135 565 545 458 527 782 323 117 268 6702 1652.9800000000 119 6702 51 49 1652.6200000000 1653.2900000000 0.6700000000 292 3253 6.0000000000 1 1 1652.9800000000 100.0000000000 49 100 253.9795918367 False False 192 432 297 267 310 243 268 300 161 210 61 297 255 304 225 247 362 249 368 226 210 216 301 280 326 256 277 286 329 245 239 232 183 209 255 224 238 228 238 218 317 172 241 313 210 285 251 188 204 6703 1665.0100000000 119 6703 50 48 1664.3700000000 1665.5300000000 1.1600000000 296 2455 23.5000000000 2 2 1665.0200000000 100.0000000000 48 100 597.7916666666 False False 165 271 1314 692 464 877 486 450 459 612 710 519 793 624 671 792 263 410 347 596 894 384 995 1117 455 476 918 241 341 143 993 158 1280 843 561 580 708 459 491 446 615 899 584 60 534 950 708 346 6704 1681.3000000000 119 6704 57 48 1680.7900000000 1681.8100000000 1.0200000000 304 1769 3.6666666666 1 3 1681.3000000000 120.1897031702 48 100 174.4791666666 False False 148 394 175 151 130 131 207 150 95 236 125 156 161 166 252 219 163 203 196 112 232 169 157 182 177 161 136 179 161 186 167 147 234 122 168 157 159 146 236 218 172 191 180 162 136 145 166 159 6705 1690.5200000000 119 6705 13 9 1690.1100000000 1691.0300000000 0.9200000000 309 8453 1.0000000000 1 2 1690.7000000000 103.1865399301 9 100 75.5555555555 False False 83 70 58 66 65 59 92 69 118 6706 1698.6000000000 119 6706 51 41 1697.8100000000 1699.3500000000 1.5400000000 315 3203 3.0000000000 1 1 1698.6000000000 100.0000000000 41 100 98.7560975609 False False 165 273 144 62 101 74 67 100 78 109 60 70 96 57 215 89 95 83 91 61 80 88 64 78 90 105 87 182 71 107 87 96 113 59 94 90 70 107 93 77 121 6707 1702.2500000000 119 6707 46 45 1701.7100000000 1702.6400000000 0.9300000000 316 3576 0.2307692307 3 13 1702.3300000000 320.7843304048 45 100 218.7333333333 False False 99 482 470 329 151 238 108 140 161 170 279 131 88 246 396 362 478 77 344 183 477 91 167 86 151 114 162 88 486 92 131 117 196 88 137 145 425 55 354 326 516 123 172 73 139 6708 1707.7800000000 119 6708 53 53 1707.5100000000 1708.0600000000 0.5500000000 319 3490 53.0000000000 1 1 1707.7800000000 100.0000000000 53 100 2548.8490566037 False False 2488 2859 2781 2722 2515 2666 2566 1528 2765 1764 2290 2805 1110 2853 2575 2963 2763 2775 2852 1909 2866 2927 2537 1634 3045 3003 2883 2912 2255 2332 2920 2655 2491 2802 2746 2861 2733 2122 2518 2759 2636 2315 2656 2792 1601 2261 2901 2618 2334 2539 2902 2635 2349 6709 1712.1200000000 119 6709 52 47 1711.6800000000 1712.7000000000 1.0200000000 320 12053 1.0000000000 1 1 1712.1200000000 100.0000000000 47 100 117.8510638297 False False 125 301 83 111 83 148 87 109 85 93 102 96 124 131 151 144 139 116 129 95 155 131 118 100 121 102 142 97 112 80 111 99 128 148 146 78 96 116 133 113 87 113 106 132 122 114 87 6710 1716.0800000000 119 6710 32 30 1715.5300000000 1716.6700000000 1.1400000000 322 4902 0.3333333333 8 9 1716.0200000000 112.1624825106 30 100 87.8000000000 False False 63 129 62 67 73 77 74 114 116 73 72 69 77 74 108 89 63 113 112 97 155 76 96 63 89 100 91 106 63 73 c58e0717-cc79-44c4-84ae-5874893a1364 NA A174005 101 True False False 1 6711 1720.4300000000 119 6711 53 46 1719.9800000000 1720.8000000000 0.8200000000 324 3107 0.6666666666 28 30 1720.4500000000 110.8651540637 46 100 196.6739130434 False False 234 118 271 158 203 201 229 321 181 278 240 173 159 76 110 217 228 201 508 71 126 132 422 276 154 212 365 124 223 259 184 67 231 117 217 165 253 92 162 114 131 142 256 178 110 158 f210498d-01e8-4be7-9d7f-f216095079e8 NA174001 A174001 101 True False False 1 6712 1725.3600000000 119 6712 56 48 1724.9700000000 1725.9700000000 1.0000000000 327 1320 0.7777777777 18 18 1725.2900000000 100.0000000000 48 100 233.6458333333 False False 292 590 360 219 212 170 229 273 115 171 253 206 228 180 187 356 347 424 278 103 177 445 178 276 232 321 189 372 153 261 200 260 161 119 218 245 185 197 172 289 104 213 209 198 211 167 128 142 6713 1736.9800000000 119 6713 50 48 1736.4700000000 1737.5000000000 1.0300000000 331 2617 2.0000000000 2 2 1736.9500000000 100.0000000000 48 100 194.0000000000 False False 187 426 275 208 178 179 197 235 123 189 230 206 198 193 213 244 266 244 175 71 92 225 217 264 183 204 245 229 149 199 160 194 162 168 164 180 170 167 161 186 130 234 194 177 170 161 121 169 6714 1745.4500000000 119 6714 49 48 1744.8700000000 1745.7700000000 0.9000000000 333 2224 4.0000000000 1 1 1745.4500000000 100.0000000000 48 100 442.8541666666 False False 404 310 481 457 337 497 508 764 437 198 531 559 505 403 338 354 361 509 499 836 302 304 471 814 526 355 434 748 300 467 648 289 310 614 328 357 456 528 337 468 338 358 444 144 443 412 382 392 6715 1752.9100000000 119 6715 60 53 1752.3100000000 1753.3400000000 1.0300000000 335 14090 1.0000000000 1 1 1752.9100000000 100.0000000000 53 100 159.3396226415 False False 269 497 227 114 139 133 134 85 156 83 173 144 127 138 141 126 124 106 134 204 366 80 143 599 153 133 126 140 137 110 157 112 115 187 118 253 145 128 112 105 96 128 149 133 180 134 149 118 242 113 103 116 111 6716 1756.8200000000 119 6716 44 41 1756.1400000000 1757.2300000000 1.0900000000 337 4758 0.1538461538 8 13 1756.7600000000 340.1224602019 41 100 220.5121951219 False False 300 298 267 207 155 187 293 313 260 295 272 170 83 246 372 344 246 233 157 273 193 205 150 313 156 221 246 309 124 176 216 179 278 71 217 220 188 133 219 161 95 6717 1764.9100000000 119 6717 17 12 1764.0500000000 1765.4300000000 1.3800000000 339 12725 1.0000000000 1 1 1764.9100000000 100.0000000000 12 100 75.5000000000 False False 64 75 65 123 84 61 54 75 64 106 77 58 6718 1768.0300000000 119 6718 37 29 1767.1600000000 1768.6400000000 1.4800000000 339 8641 1.0000000000 2 2 1768.0200000000 100.0000000000 29 100 97.1034482758 False False 84 104 80 61 70 105 107 157 142 104 110 79 86 93 102 112 128 80 164 73 115 68 69 86 107 123 72 69 66 6719 1774.9600000000 119 6719 45 30 1773.8000000000 1775.5800000000 1.7800000000 340 9964 1.0000000000 1 1 1774.9600000000 100.0000000000 30 100 101.8333333333 False False 158 151 91 95 62 164 86 76 77 144 92 62 112 93 88 112 107 84 87 154 138 90 91 79 128 78 82 54 122 98 6720 1789.4600000000 119 6720 48 48 1789.1100000000 1789.7100000000 0.6000000000 345 2698 1.0000000000 6 6 1789.4300000000 100.0000000000 48 100 583.1875000000 False False 311 498 348 609 450 688 611 596 468 679 615 654 625 643 715 676 290 636 643 445 802 664 658 551 608 564 706 712 607 372 663 342 742 551 621 579 670 523 657 718 606 577 643 254 600 667 601 535 6721 1802.5500000000 119 6721 48 48 1802.0800000000 1803.4100000000 1.3300000000 347 2945 10.2000000000 1 5 1802.5500000000 499.1953460001 48 100 5650.2291666666 False False 3715 6036 8820 4523 6359 6271 4172 4249 8141 9413 5669 5687 3363 6119 10942 4520 7582 3824 3588 3097 11882 5107 7513 7114 2880 4484 6918 4812 4886 3108 4609 2135 9742 5593 4341 4043 5605 3071 10031 4328 5613 3388 4421 5636 4830 6918 7909 4204 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 6722 1811.6000000000 119 6722 48 48 1811.3300000000 1812.4900000000 1.1600000000 348 162 0.9237288135 28 118 1811.6000000000 2338.5788530889 48 100 18367.2708333333 False False 17620 17660 18221 16429 17630 16403 17383 17868 18670 22438 17791 16414 17776 18061 27780 17753 18100 17627 17811 17817 23899 18222 20214 17853 16576 16379 17701 17760 16101 17233 16308 17617 23340 16776 18359 17600 17879 18211 23253 17745 19788 16506 17810 17686 18024 18922 20511 16104 6723 1815.5200000000 119 6723 36 36 1813.9700000000 1816.2600000000 2.2900000000 348 163 0.8461538461 11 39 1815.5500000000 1738.3412363873 36 100 13273.8055555556 False False 15649 1510 17074 15606 12643 12122 14329 17326 15111 12756 15704 8093 16260 17479 18565 13398 15125 13664 15373 7291 17542 2704 15785 12006 15995 4760 7927 14638 7647 15721 16768 14125 15334 15555 15605 10667 6724 1822.3800000000 119 6724 9 8 1822.1000000000 1822.9700000000 0.8700000000 350 10250 1.0000000000 1 2 1822.3300000000 100.0000000000 8 100 122.5000000000 False False 64 59 107 59 85 424 107 75 6725 1827.5300000000 119 6725 24 14 1826.8100000000 1829.1600000000 2.3500000000 352 10713 1.0000000000 1 1 1827.5300000000 100.0000000000 14 100 93.5000000000 False False 88 85 100 75 165 93 86 66 59 126 93 94 55 124 6726 1832.3900000000 119 6726 72 55 1831.6700000000 1833.7300000000 2.0600000000 353 9133 1.0000000000 1 1 1832.3900000000 100.0000000000 55 100 145.9636363636 False False 57 153 95 241 114 101 134 135 139 123 88 113 112 98 133 103 80 122 197 137 136 107 84 165 119 130 114 1480 127 135 104 116 108 122 105 87 158 102 88 128 109 63 137 109 181 203 113 119 142 138 107 104 113 86 114 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 6727 1839.8500000000 119 6727 49 48 1839.2900000000 1840.5100000000 1.2200000000 358 1898 0.7540983606 34 61 1839.8300000000 408.0153072077 48 100 1399.4583333333 False False 1046 2238 1375 1137 1553 1703 1331 1410 523 1203 2157 1360 1707 1661 1264 1567 1414 1568 1272 1240 1203 1834 1750 2504 1273 1370 1524 1723 1248 1365 1369 770 1014 1189 1374 1649 1711 1009 722 1578 742 1591 1901 357 1679 1965 817 1214 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 6728 1848.4800000000 119 6728 48 48 1848.2200000000 1848.8600000000 0.6400000000 362 2151 0.8630136986 27 73 1848.4500000000 444.0740608130 48 100 1323.7500000000 False False 1917 4486 2095 694 681 880 551 1038 526 1696 741 434 1303 1358 1203 1031 8176 1700 752 1004 2026 959 958 1164 815 741 1214 1506 328 1851 702 1624 1899 717 835 1079 906 667 1767 1035 1056 1165 604 1348 806 1163 1340 999 6729 1854.5100000000 119 6729 45 43 1854.0100000000 1855.0300000000 1.0200000000 365 2345 2.0000000000 1 1 1854.5100000000 100.0000000000 43 100 257.4418604651 False False 130 333 163 363 336 302 375 338 175 412 362 279 160 92 371 268 311 141 98 437 203 304 260 297 179 252 352 160 362 186 316 237 232 225 330 309 278 380 146 245 190 97 84 6730 1857.5500000000 119 6730 44 41 1856.8700000000 1858.4200000000 1.5500000000 365 14264 1.0000000000 1 1 1857.5500000000 100.0000000000 41 100 584.4146341463 False False 1096 1122 1145 69 149 120 76 141 113 1103 65 162 191 727 107 4669 268 587 1427 136 457 110 270 94 572 800 1128 283 1479 186 94 143 827 136 814 213 812 89 629 857 495 6731 1866.2200000000 119 6731 53 38 1865.3900000000 1866.9600000000 1.5700000000 370 13864 1.0000000000 1 1 1866.2200000000 100.0000000000 38 100 112.5000000000 False False 64 83 101 98 162 112 135 96 145 88 111 108 144 66 82 103 104 133 121 150 72 237 89 90 132 85 76 108 86 133 150 122 82 57 113 160 175 102 6732 1874.7300000000 119 6732 48 48 1874.4000000000 1875.0300000000 0.6300000000 372 754 7.6666666666 1 3 1874.6700000000 244.5382130866 48 100 939.4583333333 False False 1540 3037 1344 540 428 584 493 773 250 807 610 359 740 700 772 688 5072 2789 584 494 1195 620 550 1155 534 537 720 2275 339 1306 482 1279 1203 487 571 734 545 550 998 650 646 764 436 1196 614 715 814 575 6733 1883.3300000000 119 6733 46 31 1882.4300000000 1884.2300000000 1.8000000000 373 11507 1.0000000000 1 1 1883.3300000000 100.0000000000 31 100 95.0645161290 False False 77 101 94 84 168 111 90 59 123 88 74 125 83 127 73 109 91 53 100 82 69 115 80 136 152 99 113 64 71 63 73 6734 1895.4400000000 119 6734 55 46 1894.9500000000 1896.0300000000 1.0800000000 380 587 2.0000000000 1 1 1895.4400000000 100.0000000000 46 100 180.0000000000 False False 269 547 247 100 79 140 88 139 172 108 126 131 164 125 932 517 111 86 198 116 98 189 89 94 138 455 72 194 115 257 265 123 91 114 92 120 167 122 89 127 87 287 96 128 155 121 6735 1899.5600000000 119 6735 8 7 1899.2600000000 1899.7300000000 0.4700000000 382 8372 1.0000000000 1 1 1899.5600000000 100.0000000000 7 100 104.0000000000 False False 63 87 169 97 89 133 90 6736 1902.0700000000 119 6736 51 48 1901.1100000000 1902.8100000000 1.7000000000 382 6890 1.0000000000 1 1 1902.0700000000 100.0000000000 48 100 312.5833333333 False False 149 461 190 279 409 224 291 176 251 353 331 269 350 396 334 317 306 318 352 705 330 236 396 418 389 369 325 372 228 381 252 220 248 256 356 269 339 292 209 345 249 350 509 111 222 359 197 316 ed1d1e61-fefb-430a-afdc-d1f4a957fc3d Mannitol Polyol (Hexitol) M000687 101 D- C6H14O6 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 69-65-8 ChEBI:16899 C00392 mannitol 17ebbe6c-f35a-4ae9-bb74-8f669ec70581 Mannitol (6TMS) A193002 101 C24H62O6Si6 True False False 1 6737 1907.7400000000 119 6737 8 8 1907.3200000000 1908.2800000000 0.9600000000 385 5350 0.2000000000 6 15 1907.7600000000 128.1796714117 8 100 127.8750000000 False False 114 244 138 162 59 62 156 88 6738 1913.0900000000 119 6738 53 38 1912.2700000000 1914.6200000000 2.3500000000 386 13252 1.0000000000 1 1 1913.0900000000 100.0000000000 38 100 149.7894736842 False False 98 127 175 637 61 174 114 97 317 77 134 162 156 175 140 83 124 137 64 189 103 223 269 130 138 102 92 80 123 131 171 66 140 168 128 189 110 88 6739 1916.2000000000 119 6739 14 14 1915.6600000000 1916.8800000000 1.2200000000 387 11927 1.0000000000 1 1 1916.2000000000 100.0000000000 14 100 860.4285714285 False False 1648 3584 730 206 118 1238 442 338 170 1139 1236 210 99 888 6740 1929.5200000000 119 6740 48 48 1929.0000000000 1930.2700000000 1.2700000000 391 3231 12.0000000000 1 1 1929.5200000000 100.0000000000 48 100 796.1666666666 False False 497 1026 624 708 944 697 764 593 645 1020 821 615 776 1033 1012 818 679 695 636 1409 953 877 1018 948 760 776 805 672 839 850 781 433 784 744 1009 709 794 529 805 734 708 826 1040 269 832 1064 796 849 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 6741 1939.9200000000 119 6741 48 48 1939.3200000000 1940.5200000000 1.2000000000 397 1378 0.7956204379 42 137 1939.9200000000 2352.7297633621 48 100 11741.7083333333 False False 13768 19484 12212 9576 11377 11051 15565 16713 6272 4159 13041 11269 15679 9035 3550 20314 10916 18745 19018 21921 4061 19933 6793 13213 14269 18492 7928 19640 9235 12374 9269 12841 3385 8173 9880 14408 8947 16442 3417 17894 2711 10986 11955 11951 12440 7199 2656 9445 6742 1946.0000000000 119 6742 40 33 1944.5800000000 1946.7800000000 2.2000000000 399 410 9.0000000000 1 1 1946.0000000000 100.0000000000 33 100 540.8484848484 False False 1789 4181 1038 77 80 250 312 320 99 201 196 159 1561 104 54 167 320 86 585 188 246 97 1274 108 1477 245 278 149 209 92 1690 123 93 6743 1961.6100000000 119 6743 55 39 1960.6200000000 1962.6000000000 1.9800000000 403 6164 1.0000000000 1 1 1961.6100000000 100.0000000000 39 100 109.0256410256 False False 202 270 181 64 69 121 136 198 63 124 99 73 70 74 200 125 95 100 81 182 98 109 89 125 112 132 87 81 95 52 93 76 79 59 74 89 124 65 86 6744 1969.8600000000 119 6744 72 42 1968.5900000000 1971.2700000000 2.6800000000 405 4334 1.0000000000 1 1 1969.8600000000 100.0000000000 42 100 84.4047619047 False False 56 105 61 69 66 84 113 81 72 99 98 102 104 83 111 116 90 60 90 85 114 111 93 63 69 99 77 56 69 87 61 106 66 85 73 89 83 63 60 86 99 91 ef258448-bb27-433e-84f8-8891061b9358 Galactonic acid Acid (Hexonic) M000596 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1 576-36-3 ChEBI:16534 C00880 galactonate fd9fb30f-5f8d-486c-815c-90749331bb20 Galactonic acid (6TMS) A199002 101 C24H60O7Si6 True False False 1 6745 1977.1600000000 119 6745 48 48 1976.6800000000 1977.6000000000 0.9200000000 407 128 0.8800000000 40 50 1977.1600000000 190.8555180817 48 100 413.9791666666 False False 299 640 382 386 411 417 423 416 362 494 462 424 438 402 484 555 362 412 401 239 545 516 476 477 395 380 498 502 366 291 343 259 428 388 418 442 416 303 430 498 280 425 486 361 395 458 384 302 6746 1986.7100000000 119 6746 51 48 1986.2100000000 1987.2400000000 1.0300000000 411 701 2.8000000000 5 5 1986.7300000000 100.0000000000 48 100 241.5416666666 False False 245 589 296 198 223 225 314 335 106 87 260 188 288 152 83 423 290 452 386 516 75 401 111 276 245 370 187 382 182 285 242 268 71 151 172 333 172 268 85 335 71 204 229 227 221 160 62 153 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 6747 1997.2400000000 119 6747 46 46 1997.0000000000 1997.8100000000 0.8100000000 413 453 0.8606557377 37 122 1997.3900000000 780.0875106793 46 100 3368.7173913043 False False 5145 7566 2379 2894 2940 3871 3903 1498 2908 4376 3229 3332 2383 2965 3859 6787 3972 3293 3259 5546 2845 4497 2409 3385 2654 4421 3251 3326 2781 3136 2889 2073 2587 2961 2806 2703 2854 3784 1546 2706 3926 5023 3123 2826 2359 1985 6748 2044.1200000000 119 6748 55 55 2043.5400000000 2044.5400000000 1.0000000000 429 3736 5.0000000000 1 1 2044.1200000000 100.0000000000 55 100 365.0000000000 False False 260 283 341 393 341 343 333 351 344 422 244 456 281 327 305 241 373 327 444 325 369 297 268 309 357 334 277 1672 371 368 346 329 314 342 322 357 276 384 347 363 343 331 399 324 348 515 399 294 245 306 336 385 345 356 413 6749 2070.8200000000 119 6749 48 48 2070.4400000000 2071.1400000000 0.7000000000 438 2804 0.8369565217 24 92 2070.8100000000 677.6199009493 48 100 1537.3750000000 False False 1314 2648 1499 1595 1566 1387 1794 1661 1296 1467 1581 1512 1870 1591 1033 2152 1613 1829 1741 2125 1081 1874 1679 2046 1290 1649 1576 1789 1603 1034 1536 1320 950 1417 1584 1647 1316 1449 990 2093 830 1606 1645 1234 1530 1371 976 1405 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 6750 2078.5200000000 119 6750 48 48 2078.0000000000 2078.9500000000 0.9500000000 441 3994 0.8066298342 38 181 2078.5000000000 2549.0180889336 48 100 9573.4791666666 False False 5459 11678 5182 9311 9441 9577 12379 10752 9354 8241 9123 10455 12066 10486 7203 13491 5130 12101 12368 13085 7940 12180 9453 11209 12511 11221 9627 14604 9672 6998 9113 4996 7109 8623 10904 11386 10440 9816 7438 12813 5391 10085 9800 4798 9204 9362 6222 9730 6751 2084.6100000000 119 6751 49 43 2084.0600000000 2085.0800000000 1.0200000000 442 6952 1.0000000000 1 1 2084.6100000000 100.0000000000 43 100 112.2790697674 False False 69 78 114 129 115 131 97 122 103 145 90 97 111 102 105 77 94 112 130 108 151 119 199 95 136 114 145 121 75 83 85 85 90 88 103 162 142 121 72 175 128 86 124 12d39077-7a6c-4ba8-9ebb-cfff87cd9770 NA211001 A211001 101 True False False 1 6752 2090.0000000000 119 6752 48 48 2089.4800000000 2090.3200000000 0.8400000000 445 858 0.8275862068 22 29 2090.0000000000 920.9777522921 48 100 555.7916666666 False False 716 1531 744 492 453 529 533 603 289 508 607 516 541 522 504 624 987 535 601 383 504 621 531 690 466 495 498 636 471 622 481 705 509 392 485 532 486 487 544 627 391 561 513 321 497 536 435 424 6753 2096.9800000000 119 6753 44 37 2095.8600000000 2097.8600000000 2.0000000000 446 14970 1.0000000000 1 1 2096.9800000000 100.0000000000 37 100 78.8918918918 False False 114 132 74 62 60 73 98 77 64 105 71 67 69 68 88 96 68 61 79 74 77 56 71 100 113 51 75 73 83 95 83 60 83 92 73 73 61 6754 2112.6600000000 119 6754 29 24 2111.8800000000 2113.7800000000 1.9000000000 450 13666 1.0000000000 1 1 2112.6600000000 100.0000000000 24 100 74.3750000000 False False 72 102 63 74 67 52 76 75 79 97 70 77 61 66 59 76 88 71 81 74 87 57 88 73 6755 2118.8600000000 119 6755 8 8 2118.3400000000 2119.4000000000 1.0600000000 452 10755 1.0000000000 1 1 2118.8600000000 100.0000000000 8 100 68.1250000000 False False 126 55 75 53 65 53 65 53 6756 2130.2300000000 119 6756 48 48 2129.8200000000 2130.8600000000 1.0400000000 456 2650 0.8958333333 21 48 2130.2300000000 275.5867947976 48 100 753.0208333333 False False 765 699 861 737 661 803 755 838 747 751 824 766 821 738 680 801 870 794 827 958 753 901 791 795 635 765 769 841 714 603 729 729 656 648 681 831 848 824 731 876 448 725 710 682 774 719 619 652 6757 2136.7800000000 119 6757 48 48 2136.1800000000 2137.2500000000 1.0700000000 457 1624 0.9180327868 12 61 2136.8000000000 749.9294567062 48 100 35277.8125000000 False False 36653 23228 36735 39482 37245 37285 33771 37546 36690 35738 37261 37991 33879 35625 38257 30347 34289 35113 32631 29768 39219 34225 36686 32379 35354 33474 34961 35105 35758 32623 37439 38371 35045 37419 37399 40155 38801 37899 37410 31496 24598 34709 34905 34257 38292 37279 35607 32936 6758 2151.5200000000 119 6758 70 48 2150.0200000000 2152.3200000000 2.3000000000 462 6820 1.0000000000 2 2 2151.5900000000 100.0000000000 48 100 139.8750000000 False False 99 264 154 149 89 126 162 148 128 120 118 122 151 116 91 189 151 176 165 243 104 200 146 226 124 168 149 186 164 125 114 153 91 116 86 144 147 123 96 167 91 113 148 90 151 148 85 98 6759 2174.2000000000 119 6759 37 31 2173.3100000000 2174.8600000000 1.5500000000 467 4984 1.0000000000 1 1 2174.2000000000 100.0000000000 31 100 80.3225806451 False False 100 64 64 55 78 82 62 70 69 74 95 82 61 100 91 83 112 53 102 68 97 92 92 76 61 61 87 78 93 87 101 6760 2200.0000000000 119 6760 75 54 2198.5200000000 2201.1600000000 2.6400000000 475 14219 1.0000000000 1 1 2200.0000000000 100.0000000000 54 100 89.4814814814 False False 79 126 83 109 97 97 95 89 67 89 104 57 112 87 71 54 87 94 74 91 105 114 77 110 98 108 105 105 59 69 106 84 110 84 120 85 100 71 89 77 102 105 90 90 72 67 75 77 75 116 77 101 75 72 6761 2216.4200000000 119 6761 61 49 2215.3600000000 2217.0600000000 1.7000000000 477 1370 2.0000000000 1 1 2216.4200000000 100.0000000000 49 100 175.3877551020 False False 174 306 161 161 197 185 205 152 161 180 183 191 216 155 141 176 236 197 184 265 104 263 359 246 154 137 162 209 187 102 178 175 139 140 131 127 171 155 132 231 90 66 194 156 98 190 164 132 176 6762 2223.2100000000 119 6762 61 46 2222.4100000000 2224.3700000000 1.9600000000 478 11887 1.0000000000 1 1 2223.2100000000 100.0000000000 46 100 94.1739130434 False False 75 153 88 119 91 89 88 79 89 77 98 101 108 91 87 99 73 118 106 134 81 104 111 113 64 106 87 122 109 97 62 111 77 84 95 89 128 64 101 66 105 108 81 67 58 79 6763 2243.0500000000 119 6763 47 47 2242.6000000000 2243.5800000000 0.9800000000 483 3331 28.6666666666 1 3 2243.2100000000 294.3057872948 47 100 2658.4893617021 False False 2606 3118 2653 2655 2720 2560 3139 2006 3345 2746 2256 2376 2224 3114 3876 3596 2431 3171 3005 3332 3467 2872 2745 1955 3075 2932 2193 2519 2103 2659 1862 2710 2652 2329 2419 2633 2385 2547 3270 1742 2096 2687 1935 2414 3138 2719 1962 52456612-1df9-4cf8-b114-6e9b1ef19f2c NA A228001 101 True False False 1 6764 2255.8000000000 119 6764 20 16 2254.8800000000 2256.4300000000 1.5500000000 488 4739 0.1875000000 14 16 2255.5800000000 102.5817494884 16 100 70.5625000000 False False 63 125 58 70 60 72 63 78 74 66 83 56 73 57 59 72 6765 2262.9800000000 119 6765 53 47 2262.0500000000 2263.9000000000 1.8500000000 490 5896 1.0000000000 4 4 2263.0800000000 100.0000000000 47 100 132.9574468085 False False 147 207 154 126 106 120 137 211 104 74 127 119 196 123 93 158 174 211 155 179 86 145 123 202 111 126 149 198 140 109 125 176 73 116 93 118 125 149 105 134 59 127 116 91 122 134 76 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 6766 2278.2100000000 119 6766 49 49 2277.2900000000 2278.7400000000 1.4500000000 492 1494 0.8173913043 12 115 2278.2100000000 6144.5369924709 49 100 38852.5306122449 False False 35998 38989 39547 38732 41911 38554 44168 42077 37982 39130 41437 39925 42831 40429 36995 41673 42519 45341 42108 42498 36475 44429 40886 44855 36610 43819 42774 44039 40040 30673 42442 33131 34320 41589 40498 42188 41119 40988 34747 44520 25213 77 39820 43457 28257 40639 41355 34177 37793 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 6767 2283.7400000000 119 6767 48 48 2282.8600000000 2284.2700000000 1.4100000000 493 2494 0.6338028169 18 71 2283.7700000000 1252.7723533524 48 100 3677.5208333333 False False 3066 3349 3683 3795 3840 4695 3996 3238 3619 4059 65 4036 4012 3190 3041 5237 3997 4741 4176 5702 3178 4347 3764 4876 3227 4222 3720 4321 3976 2305 3914 2994 3256 3403 3239 4138 4037 3518 2793 4801 2001 3965 3981 2656 4005 3963 3216 3168 6768 2293.5100000000 119 6768 53 48 2292.8600000000 2294.2000000000 1.3400000000 499 3892 6.0000000000 1 1 2293.5100000000 100.0000000000 48 100 191.5833333333 False False 59 305 167 191 182 208 129 145 168 198 226 207 182 231 108 276 171 232 254 255 148 262 224 238 183 256 174 238 192 134 199 100 146 201 213 203 210 217 173 253 94 168 211 172 196 145 158 194 6769 2300.8900000000 119 6769 14 11 2300.1800000000 2301.1400000000 0.9600000000 500 13757 1.0000000000 1 1 2300.8900000000 100.0000000000 11 100 70.7272727272 False False 58 84 71 83 63 63 63 65 69 86 73 cdf15815-3903-4fe0-9548-093eea1d517f NA A234001 101 True False False 1 6770 2326.5400000000 119 6770 60 50 2325.4100000000 2327.2100000000 1.8000000000 505 0 0.6296296296 24 27 2326.4900000000 508.0394637165 50 100 402.8600000000 False False 682 390 156 211 499 212 116 1226 799 524 84 341 1504 174 797 113 639 191 230 1093 135 201 237 332 350 282 1122 292 540 144 521 259 1358 192 210 180 74 262 70 185 142 121 362 602 203 89 366 1051 177 103 6771 2342.5000000000 119 6771 54 46 2341.4800000000 2343.2800000000 1.8000000000 512 9455 1.0000000000 1 1 2342.5000000000 100.0000000000 46 100 145.7826086956 False False 126 148 138 176 109 140 183 131 111 193 151 73 194 164 104 187 163 147 136 104 125 222 149 190 182 201 167 216 110 136 106 110 116 137 177 101 131 186 86 129 177 120 131 160 108 155 bdba1211-1afe-4cf4-8ed6-509bff3a2b57 NA A237001 101 True False False 1 6772 2351.9600000000 119 6772 50 48 2351.3600000000 2352.4300000000 1.0700000000 514 3635 0.7884615384 39 52 2352.0200000000 199.3750971666 48 100 531.0833333333 False False 838 1738 1519 368 509 438 488 446 458 345 591 392 420 429 269 504 1364 436 503 610 474 646 505 611 318 400 401 580 306 775 400 769 447 287 355 331 460 346 451 527 255 533 460 770 290 483 343 304 416519bb-55ee-4191-9e7b-504a4dcb663f NA A243002 101 True False False 1 6773 2400.8300000000 119 6773 57 47 2400.0000000000 2401.4600000000 1.4600000000 525 3529 0.0909090909 21 33 2400.8900000000 275.9345950476 47 100 152.1914893617 False False 97 338 239 132 94 131 179 179 98 85 173 142 170 150 81 233 172 326 165 213 184 156 163 147 171 95 242 130 159 93 139 101 152 136 158 126 168 118 175 78 149 157 141 108 111 89 110 6774 2450.5700000000 119 6774 25 21 2449.8900000000 2451.2600000000 1.3700000000 537 2362 0.3000000000 12 20 2450.4600000000 150.3898403019 21 100 102.7142857142 False False 111 112 125 139 98 86 121 74 87 98 86 95 90 122 72 78 191 63 79 111 119 6775 2548.2100000000 119 6775 39 27 2546.7700000000 2548.9800000000 2.2100000000 555 14187 1.0000000000 1 1 2548.2100000000 100.0000000000 27 100 72.9259259259 False False 79 70 61 75 76 63 65 57 74 77 87 56 92 84 76 57 82 61 66 81 72 71 74 88 65 71 89 6776 2564.5400000000 119 6776 60 42 2563.4300000000 2565.6600000000 2.2300000000 559 12924 1.0000000000 1 1 2564.5400000000 100.0000000000 42 100 95.3809523809 False False 108 147 121 97 101 71 102 117 85 122 95 102 82 59 129 73 66 94 102 101 85 98 75 59 127 90 84 133 93 69 83 124 71 97 83 118 112 95 55 127 85 69 6777 2577.3200000000 119 6777 33 26 2576.4600000000 2578.1200000000 1.6600000000 561 2108 3.0000000000 1 1 2577.3200000000 100.0000000000 26 100 90.5000000000 False False 98 126 52 75 73 82 74 135 79 109 111 114 150 70 89 86 68 54 94 65 82 96 111 56 140 64 6778 2601.9200000000 119 6778 68 55 2600.8200000000 2602.8000000000 1.9800000000 566 10492 1.0000000000 1 1 2601.9200000000 100.0000000000 55 100 168.2363636363 False False 171 148 211 183 153 175 167 92 191 203 163 171 114 173 137 178 213 162 264 95 112 218 182 156 168 229 163 207 231 128 86 186 219 169 129 172 222 128 219 138 165 178 197 205 163 150 131 141 156 150 132 119 213 213 114 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 6779 2616.6300000000 119 6779 49 48 2615.7300000000 2617.0900000000 1.3600000000 569 1103 0.9310344827 41 87 2616.6300000000 1256.2229514703 48 100 9107.0833333333 False False 9042 8484 9078 8308 9578 8499 8632 9064 10229 10889 8289 80 9604 9036 9259 11801 8712 9092 9172 8700 9234 10560 9110 10182 8919 8258 8487 9736 9227 10525 8658 9363 9515 10800 9681 8374 9047 8181 8924 11303 8741 8506 8562 9194 9723 8758 11172 8852 6780 2620.2100000000 119 6780 27 26 2619.1600000000 2620.8100000000 1.6500000000 569 1137 9.0000000000 1 1 2620.2100000000 100.0000000000 26 100 5761.4230769230 False False 950 7016 5376 2565 7390 8443 6637 5447 4517 9984 733 8295 7033 5469 7515 4501 8903 5996 2110 7028 9379 3150 4842 3157 9489 3872 6781 2621.6600000000 119 6781 18 18 2621.3400000000 2622.7600000000 1.4200000000 569 1110 0.8181818181 15 44 2621.6300000000 981.1017182931 18 100 7581.4444444444 False False 4743 8200 8403 7895 9155 770 8330 8064 8031 7952 9056 6330 8233 7718 8037 9123 8196 8230 6782 2657.3000000000 119 6782 62 46 2656.2300000000 2658.3200000000 2.0900000000 580 3414 2.0000000000 1 1 2657.3000000000 100.0000000000 46 100 139.4347826086 False False 177 270 166 81 149 143 155 155 101 88 156 129 151 77 145 146 204 164 136 190 101 156 93 118 131 173 122 165 83 194 191 134 122 83 72 182 145 109 158 145 109 124 173 133 115 100 6783 2684.5200000000 119 6783 37 27 2683.5700000000 2685.1300000000 1.5600000000 588 14774 1.0000000000 1 1 2684.5200000000 100.0000000000 27 100 76.5925925925 False False 67 89 57 82 87 78 56 73 65 95 60 102 83 111 80 73 78 73 77 73 69 77 60 58 75 98 72 6784 2694.4400000000 119 6784 18 16 2693.7500000000 2694.9200000000 1.1700000000 591 937 1.0000000000 1 2 2694.4000000000 100.0000000000 16 100 98.9375000000 False False 155 140 103 89 113 74 77 108 89 144 67 72 112 91 69 80 6785 2697.6800000000 119 6785 19 14 2696.8900000000 2698.5700000000 1.6800000000 593 10629 1.0000000000 1 1 2697.6800000000 100.0000000000 14 100 88.6428571428 False False 64 146 82 141 90 82 79 62 64 95 72 103 77 84 6786 2719.9200000000 119 6786 57 48 2719.1200000000 2720.8900000000 1.7700000000 598 968 1.2500000000 2 8 2719.9000000000 116.6028745407 48 100 190.0000000000 False False 151 293 92 196 206 248 252 238 192 152 239 199 245 206 139 253 120 233 188 254 159 204 215 201 222 181 180 175 178 167 144 101 132 146 209 248 208 166 126 248 114 234 188 95 222 205 136 220 6787 2731.3300000000 119 6787 55 41 2730.7100000000 2732.1100000000 1.4000000000 600 2464 0.1250000000 5 32 2731.2900000000 249.7178446854 41 100 129.0243902439 False False 110 239 154 97 105 122 131 157 92 156 118 141 80 195 190 182 193 124 210 89 111 127 138 74 85 107 148 112 140 96 83 152 119 135 148 78 170 117 115 71 79 6788 2786.3400000000 119 6788 58 55 2785.7100000000 2786.8800000000 1.1700000000 615 613 0.5714285714 4 7 2786.3400000000 109.9971252288 55 100 362.4000000000 False False 410 249 435 389 355 436 233 161 444 533 324 323 217 383 235 410 438 375 573 331 229 449 440 346 374 438 407 380 375 349 330 425 340 326 412 344 352 461 349 356 311 376 469 314 291 524 325 195 297 288 264 444 445 398 255 6789 2798.7500000000 119 6789 55 55 2798.1400000000 2799.1100000000 0.9700000000 617 438 7.0000000000 2 3 2798.7500000000 105.0289597591 55 100 1561.9454545454 False False 1513 939 1738 1642 1421 1597 1335 376 2020 1992 1159 1553 690 2395 261 1921 2581 844 2945 870 1433 2185 1679 1598 1976 1897 2426 1437 2766 1137 675 1826 2159 1436 534 2528 1814 1992 1409 936 1606 1795 2005 1566 1343 1664 1437 253 1296 1363 530 2598 2510 1646 660 6790 2817.2600000000 119 6790 42 30 2816.0300000000 2817.9600000000 1.9300000000 620 3286 0.1666666666 12 18 2817.4400000000 211.1196860644 30 100 113.3333333333 False False 140 70 67 71 187 174 65 78 147 74 182 175 119 54 62 123 98 71 159 89 99 104 88 217 71 64 130 61 106 255 6791 2825.7000000000 119 6791 7 7 2825.0700000000 2826.1500000000 1.0800000000 625 5517 1.0000000000 2 2 2825.9800000000 100.0000000000 7 100 70.0000000000 False False 95 58 68 56 71 72 70 6792 2903.3200000000 119 6792 26 21 2902.8800000000 2904.9200000000 2.0400000000 644 12626 1.0000000000 1 1 2903.3200000000 100.0000000000 21 100 81.8095238095 False False 85 75 77 98 59 115 79 60 140 60 102 82 72 87 72 69 81 84 75 77 69 6793 2927.6000000000 119 6793 7 7 2926.7600000000 2928.1300000000 1.3700000000 648 11271 1.0000000000 1 1 2927.6000000000 100.0000000000 7 100 76.4285714285 False False 111 68 53 77 71 75 80 6794 2992.2000000000 119 6794 50 30 2991.0700000000 2993.4400000000 2.3700000000 658 10042 1.0000000000 1 1 2992.2000000000 100.0000000000 30 100 115.9666666666 False False 81 99 128 83 111 138 107 119 83 146 123 110 94 79 89 116 138 142 118 90 130 102 139 115 131 140 138 106 144 140 6795 3071.8800000000 119 6795 61 44 3070.4700000000 3072.9800000000 2.5100000000 670 2115 0.0975609756 12 41 3071.9000000000 215.3533242616 44 100 108.4545454545 False False 107 244 175 80 101 94 123 80 95 102 73 111 110 113 64 193 121 91 90 90 130 76 185 69 99 96 90 109 111 150 119 127 81 101 114 121 71 71 83 86 113 126 105 82 6796 3323.6200000000 119 6796 59 45 3322.4700000000 3324.9300000000 2.4600000000 754 6951 1.0000000000 1 1 3323.6200000000 100.0000000000 45 100 126.5777777777 False False 123 126 176 113 102 149 110 200 98 131 110 154 100 188 95 155 156 125 292 73 161 73 128 73 114 91 130 69 79 95 137 101 139 68 163 115 267 97 100 79 81 185 142 166 67 6797 956.5200000000 120 6797 28 27 955.8900000000 957.3300000000 1.4400000000 1 4814 6.0000000000 1 1 956.5200000000 100.0000000000 27 100 298.2222222222 False False 352 202 336 60 446 376 486 142 223 390 417 193 279 365 293 310 332 347 110 359 319 312 265 185 368 226 359 6798 958.3600000000 120 6798 18 16 957.6700000000 959.0800000000 1.4100000000 3 5817 8.0000000000 1 1 958.3600000000 100.0000000000 16 100 267.3125000000 False False 356 64 153 296 376 362 283 352 60 391 260 102 364 434 319 105 6799 974.5600000000 120 6799 61 55 974.0600000000 975.8300000000 1.7700000000 9 3923 0.5000000000 8 8 974.4800000000 102.5229755316 55 100 314.2000000000 False False 350 332 211 366 344 242 214 318 408 433 280 396 323 323 314 313 228 329 345 234 434 375 340 372 308 341 340 316 384 287 271 348 381 333 419 237 232 159 356 319 326 377 397 273 303 270 229 214 187 234 307 415 356 273 265 6800 980.5100000000 120 6800 55 50 979.6800000000 982.2600000000 2.5800000000 9 3925 0.4285714285 4 7 980.6900000000 154.7279857128 50 100 399.3600000000 False False 468 264 506 552 327 154 533 350 352 234 521 491 512 407 209 459 65 650 531 536 506 532 351 555 336 587 433 421 431 516 429 641 438 395 204 334 360 473 407 543 269 398 254 474 61 95 455 417 254 278 6801 984.2700000000 120 6801 13 12 983.7800000000 984.5500000000 0.7700000000 9 9417 1.0000000000 1 1 984.2700000000 100.0000000000 12 100 102.3333333333 False False 463 94 64 69 60 59 81 55 57 62 81 83 6802 988.5100000000 120 6802 13 12 988.2100000000 988.8300000000 0.6200000000 11 8138 1.0000000000 1 1 988.5100000000 100.0000000000 12 100 71.2500000000 False False 85 80 73 56 78 71 81 62 62 64 75 68 6803 1014.7900000000 120 6803 33 29 1013.6600000000 1016.1600000000 2.5000000000 24 6821 1.0000000000 1 1 1014.7900000000 100.0000000000 29 100 109.2758620689 False False 126 69 72 122 229 83 117 93 147 87 99 72 123 76 156 71 69 56 201 79 55 79 64 95 207 108 194 71 149 6804 1030.5800000000 120 6804 59 49 1030.1000000000 1031.6700000000 1.5700000000 29 1784 0.5000000000 1 6 1030.4900000000 135.0188820817 49 100 109.5918367346 False False 103 143 64 149 115 64 162 68 112 140 109 136 126 148 83 107 75 68 188 65 95 74 167 148 170 57 128 89 142 113 149 78 136 68 102 87 103 64 101 134 125 107 65 56 195 71 119 78 124 6805 1078.4600000000 120 6805 50 50 1077.6300000000 1079.4300000000 1.8000000000 46 12962 1.0000000000 1 2 1078.4400000000 941.1017529689 50 100 4582.3400000000 False False 5088 5470 5548 5034 6029 4982 6464 2473 4052 4792 5304 4295 3784 4326 2069 3915 5469 4664 5137 4646 5167 2117 6087 5155 4483 4854 4130 2614 4948 5751 4098 5745 4626 4405 3826 5227 3225 5075 3281 6133 4996 4024 3563 3520 5060 5203 5827 4458 3472 4506 6806 1081.2500000000 120 6806 23 18 1080.1600000000 1081.9400000000 1.7800000000 46 13045 1.0000000000 1 1 1081.2500000000 100.0000000000 18 100 124.3333333333 False False 91 95 111 135 127 210 136 96 149 146 158 109 110 150 91 64 140 120 6807 1084.8000000000 120 6807 54 54 1084.2800000000 1086.0800000000 1.8000000000 48 3142 0.9545454545 1 22 1084.8000000000 27038.4697848574 54 100 135740.2037037040 False False 136764 91988 245014 115045 97815 250271 177490 62079 117469 83839 190416 88404 63654 231406 145 167926 257425 87942 88609 155902 164842 129633 103335 95943 170835 112533 108746 123778 125671 83478 183539 113802 121563 93109 103906 244580 250530 263614 108383 97980 113758 121719 111000 81097 102862 209239 128721 156034 165116 108644 118693 139456 82242 181987 6808 1088.5400000000 120 6808 51 50 1087.9000000000 1089.4900000000 1.5900000000 48 4679 0.9333333333 1 15 1088.5000000000 22905.3510302988 50 100 50548.5200000000 False False 53668 511 83931 81503 2340 668 73915 78275 17857 79268 58549 24486 131 35932 10716 86352 88996 11290 27626 66813 78521 81911 41343 72901 79063 60243 74215 79021 15171 67864 66756 86021 77362 6372 5322 66250 80735 59947 67916 66592 92094 68098 30006 25490 9044 9172 53190 39687 79354 4938 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 6809 1104.2800000000 120 6809 58 55 1103.9600000000 1105.0600000000 1.1000000000 56 4478 0.9375000000 11 16 1104.2400000000 2770.2681916925 55 100 859.6727272727 False False 366 288 709 383 346 441 407 4007 615 1936 1640 542 3060 106 4440 342 105 338 411 191 3097 387 305 445 1716 353 133 160 592 402 433 251 238 588 525 267 633 364 1531 395 174 382 358 1480 352 2106 1162 3215 273 192 1680 246 117 1604 453 6810 1131.0600000000 120 6810 56 55 1130.3500000000 1131.8500000000 1.5000000000 70 1858 1.3333333333 2 3 1131.0200000000 188.8986022647 55 100 663.5818181818 False False 379 246 1076 372 394 1241 811 745 268 618 2293 579 638 1001 606 834 1228 406 460 1239 482 219 250 378 346 436 284 575 435 330 1428 462 297 507 494 1002 1556 338 759 365 339 443 449 526 347 1077 741 853 980 1303 347 579 597 356 1183 6811 1145.7300000000 120 6811 17 14 1145.3100000000 1146.3000000000 0.9900000000 72 4661 2.0000000000 1 1 1145.7300000000 100.0000000000 14 100 63.6428571428 False False 54 65 54 61 64 57 74 61 79 76 56 70 62 58 6812 1196.7400000000 120 6812 30 27 1196.1500000000 1197.3400000000 1.1900000000 91 5362 1.0000000000 1 1 1196.7400000000 100.0000000000 27 100 124.6296296296 False False 107 100 189 66 79 405 77 62 174 123 54 55 155 87 109 84 116 285 108 74 213 69 94 80 126 174 100 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 6813 1236.0000000000 120 6813 55 55 1235.4100000000 1236.8500000000 1.4400000000 108 1612 1.0000000000 25 26 1236.1000000000 138.8360000043 55 100 715.9818181818 False False 827 680 692 853 679 731 666 551 746 862 721 689 564 729 639 777 719 724 907 682 700 856 784 648 820 772 849 810 715 645 597 744 830 745 706 733 715 730 762 657 800 754 791 654 748 787 624 543 489 497 647 790 706 743 550 6814 1252.9900000000 120 6814 48 47 1252.2800000000 1253.5900000000 1.3100000000 114 4352 0.9122807017 54 57 1253.0500000000 148.0824654264 47 100 352.0212765957 False False 254 214 469 326 303 326 510 287 175 436 444 287 331 225 356 410 551 396 454 174 544 353 385 460 407 407 581 360 234 408 301 151 464 392 474 439 383 150 558 144 261 241 253 451 378 205 233 6815 1259.4800000000 120 6815 56 55 1259.0900000000 1259.9200000000 0.8300000000 118 7115 2.0000000000 1 1 1259.4800000000 100.0000000000 55 100 360.6545454545 False False 359 424 469 333 349 336 404 360 377 371 387 366 332 331 360 346 358 350 372 317 398 399 372 350 568 333 345 357 401 394 339 304 376 364 386 264 404 311 313 346 367 359 387 338 365 305 307 350 365 371 362 354 315 322 344 6816 1262.5200000000 120 6816 20 20 1262.1500000000 1262.9900000000 0.8400000000 118 9371 1.0000000000 1 1 1262.5200000000 100.0000000000 20 100 269.3500000000 False False 234 69 57 416 250 763 159 404 119 205 179 108 267 440 248 65 466 202 101 635 6817 1289.9000000000 120 6817 49 34 1289.2700000000 1290.6200000000 1.3500000000 128 7969 0.5000000000 3 4 1289.9000000000 120.6193194870 34 100 81.6470588235 False False 159 80 59 79 58 78 65 67 107 53 87 76 103 98 81 63 86 88 79 73 65 75 106 71 57 83 91 84 67 63 105 97 85 88 6818 1296.2700000000 120 6818 34 30 1295.6200000000 1296.7500000000 1.1300000000 130 1997 2.0000000000 2 2 1296.2900000000 100.0000000000 30 100 257.0333333333 False False 89 85 865 71 187 504 121 64 115 953 1049 116 170 111 322 95 96 369 109 65 125 383 90 166 103 556 478 80 65 109 6819 1302.0300000000 120 6819 41 31 1301.1700000000 1302.7300000000 1.5600000000 132 5053 1.0000000000 1 1 1302.0300000000 100.0000000000 31 100 100.3225806451 False False 73 125 123 55 116 80 93 78 69 165 80 68 90 99 105 87 64 108 86 78 72 68 83 60 143 71 68 105 387 74 137 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 6820 1319.2000000000 120 6820 51 48 1318.7000000000 1319.6600000000 0.9600000000 140 3075 0.9473684210 52 57 1319.2300000000 199.1573805771 48 100 381.3125000000 False False 78 213 112 433 329 309 509 352 359 412 365 398 476 325 493 465 153 419 416 441 537 425 404 524 400 318 361 592 353 210 384 124 616 204 458 472 493 350 513 367 440 486 387 177 317 488 508 338 6821 1340.4500000000 120 6821 41 33 1339.8000000000 1340.8000000000 1.0000000000 149 12879 1.0000000000 1 1 1340.4500000000 100.0000000000 33 100 103.3030303030 False False 94 100 123 140 89 121 88 133 149 113 164 102 138 76 95 61 93 62 117 113 131 86 96 93 115 110 51 101 78 54 89 134 100 6822 1350.0000000000 120 6822 46 43 1349.5700000000 1350.4600000000 0.8900000000 154 4227 1.0000000000 1 9 1350.0000000000 597.1506960227 43 100 260.7674418604 False False 129 177 381 123 128 410 528 192 174 404 177 979 92 937 126 186 224 442 73 189 115 259 178 340 153 152 106 147 365 207 252 141 112 150 104 302 130 708 590 151 205 142 133 6823 1375.2200000000 120 6823 17 13 1374.8300000000 1375.6600000000 0.8300000000 163 4120 0.1250000000 19 24 1375.2600000000 128.0343121287 13 100 91.2307692307 False False 79 64 94 67 60 161 146 75 80 69 72 136 83 6824 1391.9900000000 120 6824 51 45 1391.4300000000 1392.5900000000 1.1600000000 172 5072 0.6666666666 1 3 1392.0700000000 451.7566302990 45 100 232.4666666666 False False 164 110 327 445 81 363 252 758 180 158 124 208 455 85 113 118 174 353 97 100 119 145 331 464 75 232 132 296 318 80 68 417 309 197 303 310 193 113 148 114 94 862 219 166 91 6825 1405.7600000000 120 6825 25 19 1405.2300000000 1406.4200000000 1.1900000000 180 4927 0.4000000000 6 10 1405.7200000000 113.7300665332 19 100 73.4736842105 False False 51 61 76 58 53 78 69 90 73 63 63 82 99 64 59 109 76 58 114 6826 1411.0800000000 120 6826 24 22 1410.3700000000 1411.7500000000 1.3800000000 182 7294 1.0000000000 1 1 1411.0800000000 100.0000000000 22 100 78.7727272727 False False 65 73 88 57 87 78 82 63 82 141 84 135 85 65 78 66 72 75 64 69 55 69 6827 1420.9700000000 120 6827 19 15 1420.6200000000 1421.6400000000 1.0200000000 188 3446 0.5000000000 4 4 1420.9500000000 101.9070294994 15 100 86.8000000000 False False 67 67 105 83 104 123 75 90 59 71 86 71 112 78 111 6828 1462.8200000000 120 6828 48 48 1462.1000000000 1463.2900000000 1.1900000000 206 15217 1.0000000000 1 1 1462.8200000000 100.0000000000 48 100 530.9583333333 False False 429 576 557 503 752 709 659 878 473 594 831 475 489 384 433 787 376 480 1074 454 492 736 437 401 376 788 516 480 532 301 595 188 390 346 236 534 527 594 612 482 188 560 674 424 789 443 550 382 6829 1475.6900000000 120 6829 49 49 1475.2900000000 1476.4300000000 1.1400000000 211 623 17.7500000000 1 4 1475.7600000000 189.4547696412 49 100 738.0000000000 False False 252 527 397 581 671 656 360 317 684 2293 468 71 402 452 1008 2438 585 313 467 275 453 2513 492 982 689 443 288 882 426 585 155 613 132 2040 967 625 417 567 284 2240 455 1501 503 524 301 483 786 2027 572 6830 1500.0000000000 120 6830 11 9 1499.5100000000 1500.3700000000 0.8600000000 221 12268 1.0000000000 1 1 1500.0000000000 100.0000000000 9 100 72.0000000000 False False 61 66 59 63 120 74 65 74 66 6831 1507.9400000000 120 6831 14 12 1507.1800000000 1508.2100000000 1.0300000000 226 3610 0.4117647058 12 17 1508.0400000000 135.2016035625 12 100 96.0833333333 False False 67 61 71 90 128 59 247 65 71 128 100 66 6832 1527.3300000000 120 6832 47 33 1526.2500000000 1527.8800000000 1.6300000000 234 9841 1.0000000000 1 1 1527.3300000000 100.0000000000 33 100 101.6969696969 False False 55 139 77 72 97 96 154 101 73 141 126 98 145 125 106 97 114 67 81 94 62 98 102 95 119 117 125 91 81 97 91 157 63 6833 1543.2100000000 120 6833 35 31 1542.2000000000 1543.7400000000 1.5400000000 244 6589 1.0000000000 1 1 1543.2100000000 100.0000000000 31 100 76.0967741935 False False 73 107 56 57 73 70 78 64 73 55 55 101 87 116 68 52 100 59 60 57 61 106 73 67 147 108 79 64 73 62 58 1f9436b3-8b0d-4ac6-a004-4249b0bda436 Phenylalanine Acid (Amino) M000011 101 L- C9H11NO2 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 63-91-2 ChEBI:17295 C00079 phenylalanine 2efd042c-f627-49c8-8bbf-1a214fb9a784 Phenylalanine (1TMS) A157001 101 C12H19NO2Si 2899-42-5 True False False 1 6834 1557.8600000000 120 6834 49 49 1557.6600000000 1558.0600000000 0.4000000000 250 4859 1.0000000000 1 3 1557.8800000000 383.4556490081 49 100 2538.8979591836 False False 2295 4939 1404 3057 2549 2042 1429 2154 2635 3317 1893 2261 725 3778 4601 775 65 5154 1868 2740 1844 3789 2656 3172 2870 2815 1546 3023 1724 3182 2189 2330 2070 1260 3568 3690 2122 3033 2058 4369 2605 2377 1011 976 2160 2199 3187 4721 2179 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 6835 1570.4400000000 120 6835 48 48 1570.1100000000 1570.8300000000 0.7200000000 256 57 0.8070175438 53 57 1570.4800000000 148.6915958949 48 100 364.1875000000 False False 174 364 267 299 242 365 399 424 283 335 322 298 433 347 341 699 235 833 592 444 413 547 291 260 428 450 278 783 399 292 315 249 352 275 313 396 335 298 290 469 245 363 360 148 323 343 300 270 6836 1583.5100000000 120 6836 29 19 1582.7500000000 1584.3000000000 1.5500000000 262 13438 1.0000000000 1 1 1583.5100000000 100.0000000000 19 100 121.9473684210 False False 92 184 67 151 137 109 132 231 139 134 132 115 110 117 77 115 78 140 57 6837 1599.2700000000 120 6837 14 13 1598.7800000000 1599.6500000000 0.8700000000 272 11628 1.0000000000 1 1 1599.2700000000 100.0000000000 13 100 65.6923076923 False False 58 77 68 64 69 60 73 53 60 81 68 57 66 6838 1612.1800000000 120 6838 44 38 1611.6500000000 1612.6900000000 1.0400000000 276 388 3.0000000000 1 1 1612.1800000000 100.0000000000 38 100 110.2894736842 False False 86 128 84 128 140 101 77 112 79 190 83 216 92 133 187 113 108 59 87 120 72 70 116 253 104 62 84 114 83 69 56 110 133 157 81 146 72 86 6839 1631.3100000000 120 6839 45 38 1630.8400000000 1631.8200000000 0.9800000000 284 9172 1.0000000000 1 1 1631.3100000000 100.0000000000 38 100 183.8947368421 False False 101 212 123 191 159 318 163 330 285 89 209 92 222 138 175 66 165 106 106 174 174 135 95 84 235 133 178 145 115 83 290 241 395 457 207 184 198 215 6840 1645.0000000000 120 6840 30 20 1644.0700000000 1645.4900000000 1.4200000000 289 837 2.0000000000 1 1 1645.0000000000 100.0000000000 20 100 83.6000000000 False False 61 85 62 71 70 79 85 115 70 86 84 91 76 69 72 101 133 65 90 107 6841 1653.2600000000 120 6841 13 12 1652.8300000000 1653.6500000000 0.8200000000 292 7275 1.0000000000 1 1 1653.2600000000 100.0000000000 12 100 62.5833333333 False False 55 53 60 58 66 54 63 63 52 52 61 114 6842 1665.0100000000 120 6842 55 43 1664.1200000000 1665.6900000000 1.5700000000 296 2446 3.0000000000 1 1 1665.0100000000 100.0000000000 43 100 135.7441860465 False False 66 274 145 135 172 104 88 86 153 126 125 199 125 171 168 55 94 64 127 175 90 188 235 96 133 183 68 183 222 169 75 129 139 137 95 83 115 185 142 116 192 142 68 6843 1707.8000000000 120 6843 54 53 1707.3900000000 1708.2200000000 0.8300000000 319 3479 26.0000000000 2 2 1707.8000000000 100.0000000000 53 100 257.0188679245 False False 269 271 258 269 204 242 269 167 253 199 222 259 122 257 272 267 276 277 242 228 261 281 244 163 298 301 290 317 250 249 291 304 245 236 275 287 270 246 281 293 294 262 274 293 182 242 275 309 237 265 284 258 242 6844 1720.5200000000 120 6844 7 7 1720.1700000000 1720.7400000000 0.5700000000 324 14014 1.0000000000 1 1 1720.5200000000 100.0000000000 7 100 64.1428571428 False False 64 70 79 68 61 55 52 6845 1745.5500000000 120 6845 29 22 1745.0900000000 1746.3500000000 1.2600000000 333 12250 1.0000000000 1 1 1745.5500000000 100.0000000000 22 100 82.9545454545 False False 73 81 90 52 82 88 63 60 82 75 129 87 84 117 81 104 89 68 77 90 84 69 6846 1789.4600000000 120 6846 55 40 1788.5500000000 1790.3700000000 1.8200000000 345 11070 1.0000000000 1 1 1789.4600000000 100.0000000000 40 100 95.3750000000 False False 61 93 85 89 79 90 88 89 113 100 114 115 97 62 106 72 129 100 77 100 86 105 88 126 84 137 63 75 69 120 74 105 113 115 80 92 112 114 100 98 6847 1802.4200000000 120 6847 50 48 1802.0100000000 1803.2100000000 1.2000000000 347 2980 2.0000000000 1 1 1802.4200000000 100.0000000000 48 100 654.0000000000 False False 343 582 950 488 720 748 319 567 1063 1149 646 750 399 851 1282 384 815 415 437 532 1650 616 868 777 287 640 589 541 539 304 487 232 1098 595 515 411 531 301 1318 548 732 284 633 504 575 947 1013 417 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 6848 1811.6000000000 120 6848 48 48 1811.2800000000 1812.4300000000 1.1500000000 348 162 0.9237288135 85 118 1811.6000000000 308.2550061078 48 100 2424.5625000000 False False 2317 2275 2382 2174 2357 2211 2281 2344 2644 3235 2333 2237 2296 2320 3761 2344 2347 2265 2223 2345 3170 2415 2411 2432 2248 2228 2409 2351 2093 2319 2183 2410 2975 2422 2361 2284 2249 2450 3066 2319 2464 2158 2299 2341 2396 2562 2684 1989 6849 1815.6300000000 120 6849 33 32 1814.7100000000 1816.8200000000 2.1100000000 348 205 3.2000000000 4 5 1815.6600000000 194.3002098750 32 100 1656.4687500000 False False 1773 188 1735 1437 1499 1473 1833 1828 1968 1448 1830 1576 1738 2007 1450 2166 2062 1689 1615 1743 1906 154 1614 1424 1892 1869 1956 1751 1749 1837 1895 1902 6850 1839.8300000000 120 6850 51 47 1839.4100000000 1840.3800000000 0.9700000000 358 1931 42.0000000000 1 1 1839.8300000000 100.0000000000 47 100 322.2553191489 False False 228 294 238 395 386 334 336 171 293 488 359 419 394 309 391 351 331 347 295 269 357 423 528 293 314 338 358 303 344 333 150 219 272 343 394 380 249 201 363 220 355 422 76 393 403 193 294 6851 1848.5900000000 120 6851 58 46 1847.7800000000 1848.9900000000 1.2100000000 362 2215 8.0000000000 1 1 1848.5900000000 100.0000000000 46 100 149.0652173913 False False 206 466 234 92 82 108 73 113 62 163 77 132 156 111 110 861 216 84 111 229 106 98 143 67 85 153 146 232 82 187 207 62 73 98 88 74 189 86 129 107 91 159 115 128 142 124 6852 1857.6300000000 120 6852 21 19 1856.9900000000 1858.1300000000 1.1400000000 365 2332 2.0000000000 1 1 1857.6300000000 100.0000000000 19 100 123.1052631578 False False 112 107 123 60 55 137 73 93 600 134 89 75 154 149 66 60 103 80 69 6853 1874.6500000000 120 6853 51 41 1873.7900000000 1875.3900000000 1.6000000000 372 756 0.7142857142 6 7 1874.7200000000 105.6621440774 41 100 122.7317073170 False False 168 335 157 53 96 68 123 72 78 60 85 72 78 96 589 306 65 146 63 95 154 78 98 252 149 158 123 72 64 91 66 70 115 61 74 84 177 90 96 83 72 6854 1900.2200000000 120 6854 54 42 1899.4600000000 1901.3300000000 1.8700000000 382 9911 1.0000000000 1 1 1900.2200000000 100.0000000000 42 100 76.6666666666 False False 72 83 65 58 55 83 51 91 86 74 56 81 62 66 72 81 89 70 84 74 95 74 55 68 68 83 121 73 112 55 95 76 86 68 76 105 55 92 72 65 93 80 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 6855 1916.3000000000 120 6855 12 12 1915.9100000000 1916.7900000000 0.8800000000 387 2723 0.2093023255 63 86 1916.2800000000 204.9938673381 12 100 174.4166666666 False False 269 511 117 76 72 197 89 76 215 209 73 189 6856 1929.4900000000 120 6856 60 43 1928.3800000000 1930.3100000000 1.9300000000 391 7017 1.0000000000 1 2 1929.4900000000 131.2210372916 43 100 84.3255813953 False False 78 121 67 70 75 73 70 107 99 82 78 87 101 98 69 78 57 88 73 74 102 96 73 73 67 90 95 102 71 82 67 89 70 75 76 68 82 94 108 99 129 81 92 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 6857 1939.9300000000 120 6857 48 48 1939.3200000000 1940.5100000000 1.1900000000 397 1378 0.7956204379 113 137 1939.9200000000 303.6425235320 48 100 1510.4583333333 False False 1869 2446 1522 1129 1477 1511 2040 2039 811 540 1741 1510 2038 1077 505 2699 1437 2325 2484 2872 547 2454 856 1697 1775 2090 938 2686 1165 1809 1208 1568 477 1057 1268 1796 1174 2011 438 2323 353 1436 1502 1542 1743 961 366 1190 6858 1977.0600000000 120 6858 18 16 1976.5900000000 1977.5700000000 0.9800000000 407 15312 1.0000000000 1 1 1977.0600000000 100.0000000000 16 100 66.4375000000 False False 80 58 60 69 87 67 59 57 53 78 63 70 77 63 58 64 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 6859 1997.2900000000 120 6859 48 47 1996.7200000000 1997.7300000000 1.0100000000 413 453 0.8606557377 122 122 1997.3900000000 103.8559124619 47 100 441.7021276595 False False 793 963 326 391 369 536 561 158 391 558 402 397 305 380 545 913 507 436 172 452 744 387 528 328 449 356 636 439 489 399 463 394 260 344 398 311 347 397 479 186 376 512 644 429 345 274 291 6860 2070.8200000000 120 6860 53 48 2070.0600000000 2071.2900000000 1.2300000000 438 2835 26.0000000000 1 1 2070.8200000000 100.0000000000 48 100 177.1875000000 False False 148 341 177 195 197 195 184 185 138 185 175 166 212 191 152 212 169 203 196 198 112 206 181 235 143 163 179 244 200 130 187 154 120 102 188 175 154 170 136 234 96 178 183 164 191 169 108 184 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 6861 2078.5000000000 120 6861 48 48 2077.7200000000 2079.0200000000 1.3000000000 441 3994 0.8066298342 125 181 2078.5000000000 348.7898865341 48 100 1315.4791666666 False False 710 1704 656 1268 1367 1206 1819 1536 1258 1165 1218 1442 1757 1387 1002 1870 731 1592 1866 1774 1093 1763 1226 1546 1581 1440 1224 1996 1223 946 1298 701 942 1109 1428 1550 1620 1451 1088 1852 729 1334 1373 737 1200 1175 768 1422 565ff3af-8afa-4ee9-9fc4-6b119784a5bb Uric acid Purine M000699 101 C5H4N4O3 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 69-93-2 ChEBI:17775 C00366 urate 18c9bf1b-a685-4b88-bab4-8661b23bf501 Uric acid (4TMS) A211006 101 C17H36N4O3Si4 True False False 1 6862 2089.9400000000 120 6862 35 28 2089.1100000000 2090.7300000000 1.6200000000 445 859 0.0952380952 55 63 2089.1400000000 179.0370842905 28 100 79.0000000000 False False 111 179 92 56 61 82 63 58 62 77 88 63 114 60 71 84 61 67 67 81 79 68 85 87 61 97 78 60 6863 2130.1900000000 120 6863 53 44 2129.7300000000 2130.8000000000 1.0700000000 456 6409 1.0000000000 1 1 2130.1900000000 100.0000000000 44 100 88.2954545454 False False 108 105 91 83 94 78 92 96 96 89 99 78 75 88 118 85 84 99 79 113 61 83 68 98 113 70 104 74 87 80 69 81 75 96 106 78 104 91 60 80 105 81 77 94 6864 2136.8100000000 120 6864 48 48 2136.2400000000 2137.2500000000 1.0100000000 457 1722 20.0000000000 1 1 2136.8100000000 100.0000000000 48 100 3978.9166666666 False False 4071 2694 3931 4519 3791 4118 3763 3919 4126 3803 4103 4364 3789 4160 4081 3659 4068 4339 4159 3527 4060 3693 4264 4417 4332 3968 3815 4396 4119 3780 4199 4325 3717 4044 4368 4147 3990 4201 3945 3410 2636 3921 4045 3976 4308 4227 4077 3624 6865 2200.4600000000 120 6865 86 55 2199.0400000000 2201.5200000000 2.4800000000 475 14127 1.0000000000 1 1 2200.4600000000 100.0000000000 55 100 129.0545454545 False False 156 130 164 147 116 158 117 90 181 93 106 137 74 172 82 142 177 128 181 107 121 163 143 94 138 132 159 158 145 100 96 177 175 119 95 130 165 168 139 107 130 175 122 100 72 124 80 95 102 110 125 103 140 146 92 6866 2243.1300000000 120 6866 48 48 2242.7000000000 2243.9400000000 1.2400000000 483 3307 9.0000000000 1 1 2243.1300000000 100.0000000000 48 100 447.0833333333 False False 431 814 453 398 481 490 501 592 407 527 457 280 498 356 466 601 464 458 519 558 506 515 504 370 347 481 525 315 333 399 456 294 490 507 315 461 413 406 398 555 245 335 399 341 467 491 497 344 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 6867 2278.2100000000 120 6867 49 49 2277.5000000000 2278.8400000000 1.3400000000 492 1494 0.8173913043 60 115 2278.2100000000 969.7819480771 49 100 5678.7142857142 False False 5177 5783 6427 5376 5455 5468 6450 6357 5600 5854 6602 5739 6269 6092 4990 6150 6611 6460 6559 6538 5159 6664 5714 6274 5535 6594 6189 6785 5611 4266 6147 4746 4963 5884 5709 6470 6026 5860 4912 6171 3707 66 6006 6033 4383 5975 6044 4865 5542 6868 2283.8000000000 120 6868 48 48 2283.1900000000 2284.5700000000 1.3800000000 493 2551 32.0000000000 1 1 2283.8000000000 100.0000000000 48 100 416.1666666666 False False 361 587 404 381 414 415 459 493 437 435 444 405 475 394 328 607 467 552 404 612 377 503 422 544 244 450 412 479 430 243 399 335 357 340 317 376 485 362 326 567 240 421 423 279 484 431 340 316 6869 2326.3400000000 120 6869 23 18 2325.6800000000 2327.0100000000 1.3300000000 505 12 0.5625000000 13 16 2326.5000000000 132.2683398667 18 100 109.0000000000 False False 63 72 75 172 122 73 221 140 89 126 54 135 85 94 141 58 72 170 6870 2351.9600000000 120 6870 29 25 2350.5000000000 2352.9900000000 2.4900000000 514 3639 0.7500000000 11 12 2352.0300000000 100.0000000000 25 100 86.7200000000 False False 112 243 136 60 59 72 177 55 70 61 54 84 83 75 75 71 56 77 116 58 83 70 64 66 91 6871 2616.6400000000 120 6871 47 47 2615.9800000000 2617.1600000000 1.1800000000 569 1141 69.0000000000 1 1 2616.6400000000 100.0000000000 47 100 1079.7659574468 False False 1042 927 1052 975 1013 1070 990 1051 1343 1278 971 1122 1013 1207 1512 1040 1067 1005 942 1057 1308 1068 1301 977 961 960 1130 1026 1192 993 926 1035 1135 1335 907 983 914 1041 1363 995 971 1049 1033 1026 1016 1204 1223 6872 2620.1100000000 120 6872 28 25 2618.9500000000 2620.9600000000 2.0100000000 569 5412 1.0000000000 1 1 2620.1100000000 100.0000000000 25 100 718.0800000000 False False 143 747 322 453 1169 975 698 642 689 1335 1166 951 627 717 118 763 1131 369 738 1111 481 422 326 943 916 6873 2621.6300000000 120 6873 17 17 2621.3400000000 2622.6600000000 1.3200000000 569 1115 3.0000000000 1 1 2621.6300000000 100.0000000000 17 100 844.0000000000 False False 481 707 878 825 769 901 873 928 844 993 801 914 867 916 1048 696 907 6874 2786.1600000000 120 6874 13 13 2785.1800000000 2786.6900000000 1.5100000000 615 14071 1.0000000000 2 2 2786.2500000000 100.0000000000 13 100 62.4615384615 False False 65 54 58 57 65 51 62 54 107 69 62 52 56 6875 2798.7500000000 120 6875 65 55 2797.9500000000 2799.9300000000 1.9800000000 617 12388 1.0000000000 1 2 2798.8000000000 113.6138026875 55 100 353.6909090909 False False 325 260 419 422 294 380 287 82 474 452 329 348 177 633 95 409 515 178 585 162 279 554 334 416 433 458 487 394 576 268 146 362 612 251 119 524 328 511 298 183 379 373 424 339 311 477 298 65 273 253 139 564 557 418 224 6876 956.7000000000 121 6876 21 21 956.0000000000 957.0400000000 1.0400000000 1 4809 0.8125000000 16 16 956.3600000000 100.0000000000 21 100 258.0952380952 False False 270 322 289 310 125 198 262 371 185 238 220 248 286 295 306 250 294 212 271 173 295 6877 958.6700000000 121 6877 11 11 958.3000000000 958.9700000000 0.6700000000 3 5811 0.8571428571 13 14 958.3600000000 100.0000000000 11 100 282.6363636363 False False 302 116 287 336 314 258 297 332 238 347 282 6878 974.3400000000 121 6878 34 28 973.7700000000 975.2100000000 1.4400000000 9 3932 0.3333333333 5 6 974.2900000000 119.2390706815 28 100 70.8214285714 False False 63 80 82 86 66 74 70 52 53 81 131 53 70 71 90 54 65 89 69 58 70 78 60 57 63 60 70 68 6879 980.0400000000 121 6879 17 14 979.7600000000 980.7800000000 1.0200000000 9 3831 1.0000000000 1 1 980.0400000000 100.0000000000 14 100 75.3571428571 False False 89 62 96 81 82 60 63 97 66 80 79 63 60 77 6880 1030.5100000000 121 6880 42 38 1029.6400000000 1031.5500000000 1.9100000000 29 1784 0.5000000000 4 6 1030.4900000000 106.2131657482 38 100 96.2894736842 False False 67 85 123 100 138 79 103 88 107 93 116 70 104 63 58 137 59 79 129 98 137 99 94 111 81 115 85 82 77 88 68 100 106 90 90 147 82 111 6881 1078.4200000000 121 6881 52 51 1077.5100000000 1079.4500000000 1.9400000000 46 12962 1.0000000000 2 2 1078.4400000000 100.0000000000 51 100 481.6078431372 False False 572 572 625 521 597 498 761 265 424 519 533 482 358 471 189 268 431 543 430 576 526 513 233 655 524 478 542 439 317 532 603 519 663 465 422 425 557 336 534 369 610 513 374 348 376 471 581 631 508 386 477 6882 1084.7500000000 121 6882 53 53 1084.2300000000 1086.0800000000 1.8500000000 48 3142 0.9545454545 2 22 1084.8000000000 2960.9396398228 53 100 15114.1320754717 False False 15170 10012 27740 12375 10972 27313 19298 6711 12922 9186 19544 9998 7155 24880 17330 29476 9828 9749 16396 17425 14418 11435 10989 17860 12431 11815 13405 13873 9095 19426 12448 13230 10793 11612 26931 27498 30468 11913 10743 12484 13345 12108 9249 11348 22201 13971 17415 17417 11933 13071 15274 9095 18275 6883 1088.4600000000 121 6883 49 49 1087.5800000000 1089.4400000000 1.8600000000 48 4679 0.9333333333 2 15 1088.5000000000 2509.2706803055 49 100 5791.4693877551 False False 6027 9170 8848 243 154 7998 8541 9768 1894 8688 6327 2568 4103 606 9514 9683 506 2983 7347 8617 9008 4567 7965 8678 6458 8219 8602 1707 7409 7418 9354 8546 661 597 7150 8854 6611 7324 7370 10071 7499 3570 2721 82 593 5707 4216 8753 487 6884 1104.2000000000 121 6884 53 51 1103.8700000000 1104.9800000000 1.1100000000 56 4492 14.0000000000 1 1 1104.2000000000 100.0000000000 51 100 493.8235294117 False False 189 161 375 190 210 246 212 2156 313 997 910 272 1627 2425 197 185 203 111 1621 238 168 260 974 154 315 211 234 142 124 319 271 145 312 214 871 195 130 196 165 665 209 1176 641 1749 146 87 970 108 63 867 266 6885 1131.0000000000 121 6885 56 55 1130.5300000000 1131.7900000000 1.2600000000 70 1858 1.3333333333 3 3 1131.0200000000 100.0000000000 55 100 347.9454545454 False False 206 147 441 197 216 682 437 411 166 317 1182 320 318 494 315 461 646 243 279 540 234 149 149 174 207 237 134 295 232 191 733 221 154 262 267 510 796 172 438 172 215 216 278 257 185 579 360 450 493 731 189 332 312 187 608 6886 1142.4100000000 121 6886 35 27 1141.2200000000 1144.1100000000 2.8900000000 71 6522 1.0000000000 1 1 1142.4100000000 100.0000000000 27 100 79.3333333333 False False 64 92 140 74 56 65 78 67 124 70 55 73 88 70 66 115 69 102 101 71 68 62 88 73 61 74 76 6887 1168.6700000000 121 6887 31 26 1167.7700000000 1169.2600000000 1.4900000000 80 4543 0.5000000000 4 6 1168.7500000000 153.7362252882 26 100 103.3076923076 False False 60 80 90 124 112 193 108 88 101 67 101 71 116 76 155 130 130 108 77 145 101 103 70 60 82 138 6888 1185.3800000000 121 6888 56 42 1184.2800000000 1186.4200000000 2.1400000000 88 14835 1.0000000000 1 1 1185.3800000000 100.0000000000 42 100 96.0000000000 False False 144 97 147 121 113 71 100 60 109 85 100 114 64 55 143 120 108 89 97 117 121 113 66 84 91 123 60 54 55 92 120 128 104 66 111 65 80 78 143 68 99 57 6889 1196.8200000000 121 6889 16 14 1196.1300000000 1197.4600000000 1.3300000000 91 3753 0.5000000000 6 6 1196.7600000000 100.0000000000 14 100 89.5000000000 False False 57 102 53 163 98 67 82 64 58 162 110 68 79 90 6890 1236.0500000000 121 6890 56 55 1235.4600000000 1236.8000000000 1.3400000000 108 12360 1.0000000000 1 1 1236.0500000000 100.0000000000 55 100 220.6909090909 False False 258 224 239 208 221 224 210 183 224 297 226 200 170 266 197 256 227 222 268 231 233 257 217 203 263 253 235 233 240 195 197 247 256 245 171 181 235 238 219 193 211 229 224 195 246 247 218 189 157 135 240 204 179 248 154 6891 1253.0000000000 121 6891 56 47 1252.2200000000 1253.7600000000 1.5400000000 114 4363 28.0000000000 1 1 1253.0000000000 100.0000000000 47 100 176.2127659574 False False 143 122 251 207 135 94 253 139 109 215 217 158 143 73 194 199 234 189 248 68 252 169 199 215 217 198 303 177 122 179 155 84 238 141 262 226 211 73 269 73 138 147 149 258 191 93 152 6892 1259.3400000000 121 6892 44 42 1258.7200000000 1259.7100000000 0.9900000000 118 10266 1.0000000000 1 1 1259.3400000000 100.0000000000 42 100 107.2380952380 False False 108 158 170 84 112 152 103 150 85 114 166 57 187 65 114 68 160 121 82 124 110 68 63 98 110 58 99 118 164 124 119 81 58 97 72 125 88 131 80 65 123 73 6893 1262.3500000000 121 6893 51 51 1261.8400000000 1262.8500000000 1.0100000000 118 2035 0.2777777777 1 18 1262.2800000000 2525.3203188677 51 100 1019.3529411764 False False 227 382 197 1831 683 756 492 454 138 836 2483 537 617 836 1404 3958 1208 207 610 556 343 2459 572 1559 432 657 616 1567 516 1289 185 1809 246 2178 2904 1666 514 1048 566 2408 568 317 1538 96 771 643 368 698 1221 3284 537 6894 1296.3900000000 121 6894 25 24 1295.9100000000 1297.0200000000 1.1100000000 130 1988 0.1034482758 49 58 1296.3200000000 481.3010344734 24 100 198.3333333333 False False 121 542 105 313 63 89 610 602 83 167 87 191 84 64 215 76 67 93 244 117 61 351 358 57 6895 1319.2400000000 121 6895 48 47 1318.8400000000 1319.7900000000 0.9500000000 140 3097 44.0000000000 1 1 1319.2400000000 100.0000000000 47 100 256.7659574468 False False 71 156 301 205 232 343 227 249 267 253 274 328 200 288 324 57 277 262 278 370 289 230 353 261 236 244 341 244 128 271 95 411 129 289 319 350 240 343 276 285 316 262 107 229 301 336 221 6896 1349.9800000000 121 6896 50 40 1349.5400000000 1350.4800000000 0.9400000000 154 4219 0.4210526315 4 19 1350.0000000000 344.2285767842 40 100 173.6250000000 False False 86 122 250 71 71 233 356 117 99 210 139 675 630 69 121 136 261 130 154 108 197 127 92 98 223 112 156 92 71 113 84 155 92 56 431 411 88 133 90 86 6897 1462.8400000000 121 6897 48 48 1462.3700000000 1463.3000000000 0.9300000000 206 11717 1.0000000000 1 1 1462.8400000000 100.0000000000 48 100 406.7708333333 False False 170 463 469 254 361 507 517 602 310 734 489 341 576 325 323 914 227 403 677 420 341 1007 312 380 368 402 345 446 395 220 393 252 318 286 220 538 285 348 369 566 184 409 509 306 528 214 316 186 6898 1475.7400000000 121 6898 50 49 1475.3500000000 1476.4800000000 1.1300000000 211 658 49.0000000000 1 1 1475.7400000000 100.0000000000 49 100 497.9183673469 False False 137 352 226 415 442 438 275 226 424 1632 348 78 310 329 626 1627 408 230 300 203 327 1639 322 703 486 308 188 612 289 395 124 430 100 1478 653 419 235 407 206 1351 295 1012 327 373 133 361 538 1312 349 6899 1500.1200000000 121 6899 25 20 1499.3500000000 1500.6100000000 1.2600000000 221 8658 1.0000000000 2 2 1499.9800000000 100.0000000000 20 100 67.8000000000 False False 59 64 53 64 57 56 67 65 77 53 103 81 100 81 60 70 66 65 57 58 6900 1522.4200000000 121 6900 66 48 1521.8100000000 1523.5100000000 1.7000000000 232 8181 1.0000000000 1 1 1522.4200000000 100.0000000000 48 100 128.1458333333 False False 97 278 137 145 94 117 136 154 106 113 79 110 126 155 164 107 176 78 116 97 111 109 203 118 117 115 201 98 92 149 119 139 139 108 137 169 145 94 113 61 105 145 112 126 152 150 132 107 6901 1527.7800000000 121 6901 33 22 1526.7400000000 1528.3800000000 1.6400000000 234 4173 0.7500000000 2 4 1527.8000000000 110.1167557570 22 100 89.6818181818 False False 120 68 74 129 88 158 61 117 86 101 56 87 96 85 81 71 63 112 75 57 62 126 6902 1557.7500000000 121 6902 50 47 1557.3000000000 1558.2200000000 0.9200000000 250 4651 1.0000000000 1 1 1557.7500000000 100.0000000000 47 100 254.1489361702 False False 246 503 134 269 216 203 132 239 267 300 197 236 77 387 463 492 218 300 191 363 272 308 268 254 179 267 171 317 207 204 201 140 296 354 228 264 190 446 263 207 108 78 196 236 343 334 181 6903 1570.4700000000 121 6903 60 48 1569.7900000000 1570.9800000000 1.1900000000 256 73 1.5000000000 2 2 1570.4800000000 100.6266503536 48 100 142.6875000000 False False 65 110 107 110 97 120 149 197 106 129 95 140 183 123 160 279 79 356 226 151 156 244 116 124 166 156 131 331 154 130 130 91 108 116 138 164 113 146 129 173 81 130 127 51 126 116 125 95 6904 1583.3400000000 121 6904 20 14 1582.9000000000 1584.4900000000 1.5900000000 262 2592 4.0000000000 1 1 1583.3400000000 100.0000000000 14 100 89.7857142857 False False 72 107 94 72 110 138 57 85 98 60 99 61 116 88 6905 1606.6200000000 121 6905 67 48 1605.7200000000 1607.3900000000 1.6700000000 273 12341 1.0000000000 1 1 1606.6200000000 100.0000000000 48 100 117.8333333333 False False 169 161 127 78 104 104 147 129 62 108 60 152 141 136 62 204 80 59 138 151 54 105 129 148 137 165 66 149 99 64 119 136 126 191 65 142 146 135 60 135 74 119 62 133 142 158 159 66 6906 1612.4200000000 121 6906 31 25 1611.6900000000 1613.0100000000 1.3200000000 276 379 6.0000000000 1 1 1612.4200000000 100.0000000000 25 100 89.2000000000 False False 80 60 68 73 97 54 66 126 155 91 108 67 84 89 77 200 67 72 67 58 89 135 90 96 61 6907 1631.4800000000 121 6907 46 45 1631.0900000000 1631.9100000000 0.8200000000 284 3071 2.0000000000 1 1 1631.4800000000 100.0000000000 45 100 385.2666666666 False False 208 447 332 464 484 763 84 422 639 636 182 354 247 222 426 511 480 143 424 320 290 356 55 563 367 220 172 576 349 116 284 156 76 447 180 140 574 549 1024 1126 410 426 451 97 545 6908 1644.8800000000 121 6908 38 31 1644.2400000000 1645.7100000000 1.4700000000 289 829 2.0000000000 1 1 1644.8800000000 100.0000000000 31 100 92.5483870967 False False 70 97 76 107 74 93 58 64 76 113 127 99 93 159 63 96 73 95 97 72 90 82 89 77 97 77 154 81 121 141 58 6909 1665.1300000000 121 6909 31 25 1664.3500000000 1665.7500000000 1.4000000000 296 7383 1.0000000000 1 1 1665.1300000000 100.0000000000 25 100 85.1600000000 False False 146 59 84 68 63 52 89 60 81 104 60 55 67 130 93 69 114 84 133 65 55 81 125 111 81 6910 1707.7100000000 121 6910 61 52 1707.2200000000 1708.3200000000 1.1000000000 319 5761 1.0000000000 1 1 1707.7100000000 100.0000000000 52 100 120.0769230769 False False 115 137 128 112 120 117 97 91 154 84 113 146 58 119 145 88 128 122 123 129 142 83 81 84 147 152 136 136 104 136 129 163 122 128 77 129 101 129 149 118 137 130 133 74 117 124 160 122 96 135 119 125 6911 1745.5200000000 121 6911 50 40 1744.8800000000 1746.1700000000 1.2900000000 333 11980 1.0000000000 1 2 1745.5500000000 206.2611927950 40 100 98.8500000000 False False 59 125 105 123 109 138 113 126 119 80 53 68 81 118 83 135 60 90 151 113 73 132 171 96 68 151 69 142 92 78 76 60 74 89 68 107 92 117 69 81 6912 1768.0900000000 121 6912 8 7 1767.7400000000 1768.4500000000 0.7100000000 339 11847 1.0000000000 1 1 1768.0900000000 100.0000000000 7 100 62.1428571428 False False 65 56 55 70 58 64 67 6913 1789.7600000000 121 6913 54 48 1789.1000000000 1790.6800000000 1.5800000000 345 2711 5.0000000000 1 1 1789.7600000000 100.0000000000 48 100 232.6666666666 False False 91 136 72 244 192 325 289 213 193 313 245 262 264 262 287 273 84 170 254 161 311 223 321 191 262 181 270 251 323 100 268 98 365 269 266 225 295 172 320 264 276 194 226 80 262 304 259 262 6914 1802.5500000000 121 6914 47 47 1801.9500000000 1803.3500000000 1.4000000000 347 10920 1.0000000000 1 1 1802.5500000000 100.0000000000 47 100 670.0212765957 False False 404 473 1195 502 677 760 484 407 882 1375 653 501 461 782 1502 506 1086 240 369 501 1413 607 942 842 282 442 732 563 669 319 525 1199 703 441 418 600 388 1121 364 620 257 562 522 637 989 1084 490 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 6915 1811.6000000000 121 6915 48 48 1811.3000000000 1812.4300000000 1.1300000000 348 162 0.9237288135 99 118 1811.6000000000 226.2143546543 48 100 1778.0833333333 False False 1745 1640 1721 1649 1671 1642 1711 1692 2043 2215 1725 1595 1750 1605 2654 1742 1718 1730 1610 1745 2439 1725 1856 1706 1574 1565 1750 1651 1719 1714 1562 1725 2195 1748 1575 1742 1743 1710 2143 1735 1922 1630 1713 1695 1734 1882 2010 1582 6916 1815.6400000000 121 6916 34 32 1814.5700000000 1816.7600000000 2.1900000000 348 273 3.5000000000 4 6 1815.6400000000 126.7534900064 32 100 1240.0625000000 False False 1368 299 1286 1058 1155 592 1386 1351 1366 1143 1173 1377 1280 1615 1454 1566 1533 1244 1296 1386 1574 474 1271 1076 1417 1312 1230 1247 1154 1331 1370 1298 6917 1839.8400000000 121 6917 56 47 1838.9800000000 1840.3200000000 1.3400000000 358 1912 3.0000000000 1 1 1839.8400000000 100.0000000000 47 100 179.9361702127 False False 161 172 167 212 241 207 202 83 149 247 123 230 229 184 216 192 180 219 92 137 230 199 352 160 163 198 224 133 191 189 82 133 177 190 250 201 132 127 163 117 192 259 59 187 240 129 137 6918 1848.6400000000 121 6918 34 26 1847.7200000000 1849.2600000000 1.5400000000 362 2150 0.1851851851 29 54 1848.5500000000 194.2749933216 26 100 105.7692307692 False False 93 224 116 90 96 76 100 71 483 112 134 53 85 53 67 93 107 97 97 61 89 73 80 70 63 67 6919 1874.4800000000 121 6919 67 55 1873.4000000000 1875.1200000000 1.7200000000 372 14722 1.0000000000 1 1 1874.4800000000 100.0000000000 55 100 171.7818181818 False False 204 344 275 129 129 171 144 77 267 79 131 149 75 108 76 148 118 179 176 199 105 425 293 147 155 197 121 227 211 212 164 129 211 158 224 142 196 136 231 108 148 139 228 176 183 125 145 89 201 125 207 178 193 196 145 6920 1900.2200000000 121 6920 67 49 1899.3300000000 1901.0300000000 1.7000000000 382 13561 1.0000000000 1 1 1900.2200000000 100.0000000000 49 100 84.1428571428 False False 98 106 93 65 70 73 57 106 80 83 84 70 74 114 52 81 76 91 99 77 84 66 84 77 102 86 113 69 88 133 80 93 66 71 102 90 78 86 94 95 90 71 81 77 77 63 94 103 61 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 6921 1916.2800000000 121 6921 9 8 1916.0600000000 1916.7100000000 0.6500000000 387 2723 0.2093023255 73 86 1916.2800000000 137.1233089938 8 100 150.7500000000 False False 159 394 59 123 60 140 158 113 6922 1929.7800000000 121 6922 36 25 1928.9900000000 1930.6100000000 1.6200000000 391 11553 1.0000000000 1 1 1929.7800000000 100.0000000000 25 100 70.3600000000 False False 76 63 93 52 69 78 63 74 68 63 77 72 73 66 65 72 78 82 60 65 99 51 73 54 73 6923 1939.8700000000 121 6923 46 46 1939.3000000000 1940.6000000000 1.3000000000 397 1376 6.2352941176 13 17 1939.9200000000 190.0325538648 46 100 1124.7391304347 False False 1309 1968 1060 862 1001 1084 1482 1551 484 328 1188 1020 1605 726 1884 1046 1719 1918 2208 310 1980 514 1218 1275 1575 722 1896 769 1265 850 1129 274 739 886 1487 810 1528 240 1707 207 969 1141 1146 1196 606 856 6924 1943.9500000000 121 6924 23 20 1943.3000000000 1944.5700000000 1.2700000000 398 8767 1.0000000000 1 1 1943.9500000000 100.0000000000 20 100 135.8500000000 False False 83 139 248 79 113 112 131 75 265 169 78 120 59 275 93 80 220 94 109 175 6925 1997.3200000000 121 6925 50 47 1996.8300000000 1997.8300000000 1.0000000000 413 497 15.5000000000 3 4 1997.3500000000 107.8639115717 47 100 309.3617021276 False False 567 670 239 261 268 376 415 98 236 428 286 296 201 285 395 609 339 316 109 328 496 284 424 227 343 244 482 274 318 226 309 277 186 240 289 224 232 302 376 119 229 369 423 301 243 193 188 6926 2044.2000000000 121 6926 49 35 2042.8700000000 2044.7700000000 1.9000000000 429 3737 3.0000000000 1 1 2044.2000000000 100.0000000000 35 100 81.0571428571 False False 70 69 61 89 65 68 70 114 87 66 56 75 86 92 55 61 74 78 297 94 68 51 68 82 59 68 97 77 77 69 60 90 62 99 83 6927 2070.7400000000 121 6927 61 48 2069.9900000000 2071.4200000000 1.4300000000 438 2859 2.0000000000 1 1 2070.7400000000 100.0000000000 48 100 113.9166666666 False False 89 233 120 118 100 80 135 156 74 115 115 103 84 124 89 132 112 116 114 151 70 144 147 119 143 105 134 135 144 98 107 112 66 112 120 126 96 114 80 150 80 119 102 108 79 108 62 128 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 6928 2078.4600000000 121 6928 48 48 2077.9400000000 2078.9100000000 0.9700000000 441 3994 0.8066298342 144 181 2078.5000000000 260.7402747988 48 100 981.6458333333 False False 581 1216 485 918 887 980 1344 1177 921 795 1008 925 1345 1019 770 1527 546 1322 1309 1366 790 1290 843 1051 1154 1161 968 1283 975 704 942 523 767 925 1075 1208 1100 1032 754 1344 553 1090 925 571 932 1001 648 1069 6929 2130.3000000000 121 6929 18 18 2129.7700000000 2130.8000000000 1.0300000000 456 10818 1.0000000000 1 1 2130.3000000000 100.0000000000 18 100 66.4444444444 False False 68 78 69 60 72 62 53 57 69 65 86 57 81 55 75 55 70 64 6930 2136.8100000000 121 6930 48 48 2136.3300000000 2137.4700000000 1.1400000000 457 1631 10.8000000000 5 5 2136.7800000000 100.0000000000 48 100 2496.6666666666 False False 2754 1623 2606 2724 2662 2848 2563 2588 2558 2476 2531 2690 2256 2532 2711 2274 2235 2822 2281 1940 2500 2114 2524 2324 2457 2682 2390 2467 2609 2462 2775 2690 2535 2747 2710 2373 2676 2511 2531 2190 1653 2690 2493 2192 3026 2839 2599 2407 6931 2200.0000000000 121 6931 72 51 2199.1700000000 2200.8900000000 1.7200000000 475 7952 1.0000000000 1 1 2200.0000000000 100.0000000000 51 100 93.2549019607 False False 105 111 82 113 119 99 97 82 89 68 104 76 109 109 85 78 100 88 91 99 129 88 89 74 85 82 108 84 103 77 106 103 101 108 83 112 96 87 114 91 68 80 72 86 82 93 114 72 101 95 69 6932 2243.2100000000 121 6932 48 48 2242.4300000000 2243.9400000000 1.5100000000 483 3319 69.0000000000 1 1 2243.2100000000 100.0000000000 48 100 1056.9583333333 False False 1031 1929 1368 827 1095 980 1091 1334 880 1368 1125 880 1014 932 1073 1554 1248 941 1246 1289 1389 1499 931 1033 766 1072 1128 886 972 856 942 812 1013 1032 888 1036 942 1081 1041 1321 642 901 873 658 971 1036 1147 661 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 6933 2278.1600000000 121 6933 50 49 2277.5900000000 2278.7400000000 1.1500000000 492 1494 0.8173913043 97 115 2278.2100000000 451.0228301479 49 100 2620.1224489795 False False 2151 2598 2743 2666 2447 2602 2570 2751 2361 2557 3040 2810 2932 2656 2349 2691 3051 3255 3041 2805 2556 2977 2890 3026 2503 2935 2732 3122 2636 2086 2690 2277 2111 2883 2719 2892 2749 2984 2462 3291 1734 71 2449 3202 2093 2694 2776 2149 2621 6934 2283.7600000000 121 6934 47 47 2282.9900000000 2284.7800000000 1.7900000000 493 2519 2.0000000000 1 1 2283.7600000000 100.0000000000 47 100 224.8723404255 False False 207 378 199 196 241 232 221 229 229 185 267 220 242 187 215 272 231 296 202 384 193 250 221 357 200 236 210 108 241 129 231 183 185 207 188 217 269 224 150 327 126 229 173 259 235 193 195 6935 2326.5400000000 121 6935 19 16 2325.7300000000 2327.3400000000 1.6100000000 505 1 0.2857142857 31 35 2326.5300000000 128.3615356227 16 100 106.2500000000 False False 79 70 164 110 69 196 115 86 77 54 123 94 82 151 79 151 6936 2352.1000000000 121 6936 10 10 2351.5600000000 2352.4800000000 0.9200000000 514 3642 0.6000000000 7 20 2352.0800000000 137.8345035043 10 100 103.6000000000 False False 82 187 163 66 139 60 73 88 95 83 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 6937 2616.6300000000 121 6937 47 47 2615.9800000000 2617.1800000000 1.2000000000 569 1103 0.9310344827 83 87 2616.6300000000 122.6985650102 47 100 910.1702127659 False False 929 810 897 799 875 897 784 873 1036 1032 828 873 873 883 1212 899 904 873 848 842 1048 892 993 861 792 787 962 888 1058 839 978 907 1106 965 842 906 819 827 1159 864 824 865 862 1006 802 1070 889 6938 2620.2100000000 121 6938 26 25 2619.1600000000 2620.8800000000 1.7200000000 569 1164 3.0000000000 1 1 2620.2100000000 100.0000000000 25 100 624.2800000000 False False 70 640 344 412 773 769 174 504 479 1089 846 700 655 838 745 970 641 379 330 1016 401 603 690 947 592 6939 2621.6300000000 121 6939 17 17 2621.3400000000 2622.6600000000 1.3200000000 569 1110 0.8181818181 44 44 2621.6300000000 100.0000000000 17 100 756.3529411764 False False 410 792 817 740 743 797 724 847 838 840 657 842 770 796 885 679 681 6940 2676.9500000000 121 6940 18 13 2675.9400000000 2677.6800000000 1.7400000000 586 7375 1.0000000000 1 2 2677.0100000000 100.0000000000 13 100 79.3846153846 False False 87 85 69 66 116 79 70 66 76 90 111 57 60 6941 2786.2600000000 121 6941 47 37 2785.3600000000 2787.4100000000 2.0500000000 615 11079 1.0000000000 2 2 2786.3000000000 100.1089664077 37 100 79.1351351351 False False 93 93 66 79 92 72 102 86 103 75 73 85 75 59 78 79 76 76 76 121 59 79 63 72 69 64 104 73 64 93 85 59 93 67 58 91 76 6942 2798.8400000000 121 6942 56 54 2797.8600000000 2799.3700000000 1.5100000000 617 13129 1.0000000000 1 1 2798.8400000000 100.0000000000 54 100 265.5000000000 False False 238 185 357 341 206 270 229 61 327 346 234 311 109 436 81 336 363 160 542 129 225 300 266 290 308 319 358 260 372 212 108 312 432 175 92 380 290 305 191 206 294 276 418 248 186 333 264 235 205 103 351 326 276 160 6943 956.3400000000 122 6943 28 28 955.4500000000 957.1100000000 1.6600000000 1 4809 0.8125000000 8 16 956.3600000000 971.7797668455 28 100 2287.2857142857 False False 2684 429 2987 760 2525 2829 2786 1381 2050 2670 2804 3159 1893 2276 3006 2330 2469 2890 2882 1100 466 2788 2527 2613 1974 2690 2073 3003 6944 958.3000000000 122 6944 19 19 957.4700000000 958.7400000000 1.2700000000 3 5811 0.8571428571 7 14 958.3600000000 871.1537003568 19 100 1824.2631578947 False False 2683 252 969 2662 315 3025 3000 2317 2530 567 2865 2141 682 2861 3051 2687 1128 148 778 6945 974.2100000000 122 6945 17 16 973.9200000000 974.6900000000 0.7700000000 9 3932 0.3333333333 4 6 974.2900000000 111.3963654245 16 100 71.2500000000 False False 67 58 68 68 65 59 129 85 55 57 82 74 78 66 64 65 6946 1016.3500000000 122 6946 58 49 1014.6200000000 1017.9400000000 3.3200000000 24 4351 0.5000000000 2 4 1016.3200000000 285.5138089305 49 100 213.6734693877 False False 245 386 147 243 330 408 171 154 103 102 195 273 256 268 159 330 255 108 241 107 138 320 145 161 234 130 96 181 249 306 171 336 245 109 136 306 297 243 197 190 310 134 143 235 166 287 164 148 212 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 6947 1031.5000000000 122 6947 55 55 1031.2900000000 1032.2700000000 0.9800000000 29 3799 0.8846153846 5 26 1031.5000000000 2077.8428990591 55 100 5842.8727272727 False False 5940 9775 2993 7688 7565 4797 3282 1567 6145 2369 3347 9499 1470 8288 1322 7438 3404 8528 9095 2871 2863 6793 7492 7401 3521 9124 8762 9168 6839 7160 4819 8396 7466 7689 7262 5706 3859 4200 4690 7778 7581 8664 6216 6991 7581 1848 6609 1101 2692 2862 3925 7190 8647 6410 4670 6948 1078.3600000000 122 6948 71 52 1077.4000000000 1079.8400000000 2.4400000000 46 4519 0.6666666666 3 3 1078.4800000000 100.4555198316 52 100 179.9038461538 False False 199 235 218 229 220 207 270 124 179 176 215 146 155 196 62 85 186 182 181 213 250 183 218 100 225 174 157 160 165 127 203 245 131 211 184 199 149 202 125 188 127 246 196 175 139 139 155 226 209 160 129 180 6949 1084.7600000000 122 6949 53 53 1084.2300000000 1086.0800000000 1.8500000000 48 3142 0.9545454545 7 22 1084.8000000000 1098.1174390857 53 100 5639.3773584905 False False 5567 3573 10642 4630 3831 10332 7213 2582 4569 3392 7335 3504 2677 9383 6492 11072 3637 3503 6399 6729 5318 4135 4092 6739 4559 4431 5061 5154 3417 7472 4642 4722 3767 4385 10276 10534 11323 4392 4208 4614 4938 4487 3070 4064 8532 5032 6399 6590 4467 4833 5710 3326 7136 6950 1088.4000000000 122 6950 46 46 1087.9000000000 1089.4400000000 1.5400000000 48 4679 0.9333333333 5 15 1088.5000000000 910.9298126202 46 100 2157.5000000000 False False 2121 3322 3250 2948 3090 724 3127 2295 950 1536 230 3461 3548 192 1139 2610 3135 3257 1687 2892 3135 2360 3014 3166 570 2646 2692 3428 2964 285 219 2611 3194 2393 2606 2534 3653 2659 1095 1087 151 116 2112 1623 3198 220 6951 1104.1400000000 122 6951 16 13 1103.8700000000 1104.3900000000 0.5200000000 56 4480 0.8000000000 5 5 1104.1800000000 100.0000000000 13 100 108.4615384615 False False 195 63 55 161 178 156 80 59 98 138 83 70 74 6952 1130.9500000000 122 6952 12 9 1130.4800000000 1131.2400000000 0.7600000000 70 10979 1.0000000000 1 1 1130.9500000000 100.0000000000 9 100 70.8888888888 False False 67 76 62 60 71 102 72 69 59 6953 1140.6000000000 122 6953 56 53 1139.8300000000 1141.5900000000 1.7600000000 71 3033 2.0000000000 1 1 1140.6000000000 100.0000000000 53 100 200.4716981132 False False 222 185 269 207 252 175 200 86 140 256 64 259 102 227 261 242 268 212 145 209 214 242 118 282 290 287 207 178 200 247 215 184 211 170 226 229 151 229 212 242 188 180 228 95 180 65 170 237 164 227 236 166 174 6954 1157.7300000000 122 6954 63 46 1157.0600000000 1158.8500000000 1.7900000000 77 8810 1.0000000000 1 1 1157.7300000000 100.0000000000 46 100 99.6956521739 False False 76 142 65 110 92 108 87 71 95 117 97 118 105 103 106 96 97 120 115 126 104 104 85 116 106 86 97 78 89 75 90 82 108 112 91 91 91 121 99 130 107 66 112 118 81 101 6955 1253.0300000000 122 6955 57 46 1252.3800000000 1253.9600000000 1.5800000000 114 4362 1.5000000000 2 2 1253.0400000000 100.0000000000 46 100 125.0217391304 False False 73 215 86 147 128 126 103 141 100 82 164 137 108 115 57 122 131 172 130 167 59 180 116 110 153 108 137 190 113 82 152 84 167 135 156 122 126 171 76 103 97 106 164 140 69 131 6956 1262.4000000000 122 6956 30 29 1261.7900000000 1262.9500000000 1.1600000000 118 2050 2.0000000000 1 2 1262.3200000000 100.0000000000 29 100 176.4482758620 False False 222 86 123 309 106 181 481 105 59 317 79 205 82 64 167 63 114 177 273 360 204 112 310 181 72 53 80 115 417 6957 1296.3800000000 122 6957 34 31 1295.6700000000 1297.1200000000 1.4500000000 130 2026 3.0000000000 1 1 1296.3800000000 100.0000000000 31 100 336.1612903225 False False 126 308 1032 87 238 630 119 106 155 1276 1481 147 203 157 406 159 131 66 396 154 96 203 432 118 216 142 833 726 107 67 104 6958 1337.3000000000 122 6958 62 49 1336.6500000000 1337.8900000000 1.2400000000 147 7371 1.0000000000 1 2 1337.3200000000 108.6426577569 49 100 103.4081632653 False False 68 77 118 136 103 115 66 54 103 94 123 100 91 116 103 104 70 79 114 79 69 84 143 74 128 103 110 89 96 78 98 94 109 103 191 93 109 105 112 124 143 127 116 105 96 92 106 162 95 6959 1344.8400000000 122 6959 56 45 1344.3500000000 1345.6200000000 1.2700000000 153 10582 1.0000000000 1 1 1344.8400000000 100.0000000000 45 100 103.7777777777 False False 67 94 82 111 134 121 132 129 144 110 90 66 116 74 139 70 77 66 93 155 140 137 99 81 110 166 102 71 88 95 77 83 140 62 110 86 73 138 137 116 83 112 108 106 80 6960 1350.0000000000 122 6960 11 8 1349.4900000000 1350.3200000000 0.8300000000 154 4240 0.6666666666 2 3 1349.8900000000 100.0000000000 8 100 83.5000000000 False False 59 63 72 116 145 69 81 63 6961 1418.5400000000 122 6961 55 37 1417.7300000000 1419.2100000000 1.4800000000 187 7714 1.0000000000 1 1 1418.5400000000 100.0000000000 37 100 77.4594594594 False False 86 71 73 72 91 82 70 96 73 79 84 70 101 56 63 77 80 75 86 70 73 70 66 59 98 77 76 74 74 69 86 72 87 85 94 80 71 6962 1447.2700000000 122 6962 53 43 1446.6900000000 1447.8400000000 1.1500000000 198 6789 1.0000000000 1 3 1447.2600000000 102.1013750608 43 100 113.4186046511 False False 146 108 114 141 102 98 103 145 102 113 102 125 149 104 83 74 100 129 176 122 133 110 89 112 119 111 76 97 165 117 109 108 126 80 137 112 87 101 81 121 113 140 97 6963 1455.3900000000 122 6963 63 54 1455.0400000000 1455.8400000000 0.8000000000 202 5196 1.0000000000 1 2 1455.3800000000 104.1122933887 54 100 134.1296296296 False False 115 185 175 148 154 157 164 118 141 89 170 73 118 144 121 128 182 123 64 146 115 173 139 144 169 93 145 141 156 119 169 166 133 98 139 126 178 159 136 85 137 144 144 57 142 118 64 161 148 139 158 124 119 90 6964 1462.9300000000 122 6964 49 48 1462.6700000000 1463.3500000000 0.6800000000 206 1073 53.0000000000 1 1 1462.9300000000 100.0000000000 48 100 574.7083333333 False False 291 729 622 524 667 563 621 667 428 754 690 520 607 530 619 955 435 638 720 1068 630 1138 597 488 498 727 559 473 454 341 448 257 503 415 401 609 522 555 514 919 342 580 643 319 784 408 390 424 6965 1475.8800000000 122 6965 35 32 1475.4100000000 1476.5900000000 1.1800000000 211 616 0.5000000000 12 26 1475.9700000000 218.2033184666 32 100 124.1250000000 False False 74 69 80 85 64 89 331 58 72 138 311 69 57 370 63 110 91 71 124 63 73 63 276 107 72 273 201 58 64 80 247 69 6966 1499.8900000000 122 6966 23 19 1499.1400000000 1500.6100000000 1.4700000000 221 12451 1.0000000000 1 1 1499.8900000000 100.0000000000 19 100 67.5789473684 False False 85 77 55 59 57 74 67 87 91 82 64 55 58 66 67 66 57 56 61 6967 1521.8500000000 122 6967 59 50 1521.2500000000 1522.5400000000 1.2900000000 232 11234 1.0000000000 1 1 1521.8500000000 100.0000000000 50 100 238.6600000000 False False 154 248 142 331 189 290 215 192 250 347 230 234 193 258 458 273 56 94 99 164 189 378 207 352 250 250 225 309 175 223 144 271 143 438 283 268 155 239 205 350 237 96 365 253 263 169 176 299 366 238 6968 1527.8300000000 122 6968 40 34 1527.2900000000 1528.2700000000 0.9800000000 234 4170 0.8000000000 2 5 1527.8300000000 186.3571345059 34 100 125.2941176470 False False 61 85 121 120 91 90 157 203 79 89 147 246 106 154 150 153 98 119 126 80 164 103 55 117 159 104 130 203 135 111 93 110 208 93 6969 1582.4200000000 122 6969 34 27 1581.4900000000 1583.2900000000 1.8000000000 262 8437 1.0000000000 1 1 1582.4200000000 100.0000000000 27 100 99.7407407407 False False 172 376 84 93 99 62 77 73 67 283 77 97 71 93 92 59 51 58 119 77 79 64 64 52 68 53 133 6970 1606.6000000000 122 6970 23 18 1606.0100000000 1607.5500000000 1.5400000000 273 7500 1.0000000000 1 1 1606.6000000000 100.0000000000 18 100 67.3333333333 False False 70 59 66 70 81 65 65 62 54 75 63 100 74 72 56 59 60 61 6971 1631.4500000000 122 6971 47 44 1631.1300000000 1632.1600000000 1.0300000000 284 3068 4.0000000000 1 1 1631.4500000000 100.0000000000 44 100 207.5000000000 False False 121 290 178 243 176 373 62 193 365 261 88 232 115 128 224 218 205 82 57 215 180 171 205 234 196 103 110 333 193 83 175 105 218 108 89 55 303 292 492 536 254 262 277 330 6972 1801.3400000000 122 6972 57 36 1799.7600000000 1803.1500000000 3.3900000000 347 15246 1.0000000000 1 1 1801.3400000000 100.0000000000 36 100 97.2222222222 False False 86 165 112 94 83 137 109 76 92 68 92 138 79 190 54 65 130 179 69 56 79 87 197 77 85 58 180 55 77 79 73 59 86 76 84 74 6973 1811.6300000000 122 6973 51 48 1811.1600000000 1812.9000000000 1.7400000000 348 186 24.0000000000 2 2 1811.6600000000 100.0000000000 48 100 346.9583333333 False False 314 297 324 330 296 314 324 325 431 466 322 322 365 321 562 328 285 302 285 267 469 268 513 346 298 275 360 322 302 302 306 317 522 331 328 313 305 284 501 293 405 284 320 294 326 428 476 386 6974 1815.7600000000 122 6974 30 30 1814.9100000000 1816.8200000000 1.9100000000 348 10384 1.0000000000 1 1 1815.7600000000 100.0000000000 30 100 201.1000000000 False False 208 296 210 65 163 133 196 209 93 202 180 211 264 260 280 197 223 206 247 249 183 99 178 255 181 209 202 180 185 269 6975 1874.4800000000 122 6975 57 37 1873.2200000000 1875.5900000000 2.3700000000 372 8964 1.0000000000 1 1 1874.4800000000 100.0000000000 37 100 82.1351351351 False False 78 120 116 59 85 70 116 64 89 95 179 112 53 65 71 93 89 64 75 77 79 63 87 81 69 78 65 61 82 68 53 74 91 86 60 94 78 6976 1900.0000000000 122 6976 72 52 1899.1300000000 1900.7400000000 1.6100000000 382 7865 1.0000000000 1 1 1900.0000000000 100.0000000000 52 100 94.5000000000 False False 83 114 84 89 103 99 110 105 63 87 59 90 74 92 114 113 127 148 101 123 104 103 120 79 92 107 123 55 97 100 103 100 80 81 88 89 99 75 54 92 105 87 128 63 78 102 61 92 93 102 106 78 6977 1929.9200000000 122 6977 27 23 1929.2800000000 1930.9800000000 1.7000000000 391 6837 1.0000000000 1 1 1929.9200000000 100.0000000000 23 100 67.0000000000 False False 57 79 55 54 55 66 70 81 61 61 76 66 79 61 64 58 76 64 59 89 71 79 60 6978 1939.9200000000 122 6978 48 44 1939.0200000000 1940.6200000000 1.6000000000 397 1454 36.0000000000 1 1 1939.9200000000 100.0000000000 44 100 274.1590909090 False False 332 393 192 192 256 271 332 408 112 260 263 375 207 83 441 247 434 440 523 84 466 115 286 323 370 184 434 177 281 178 317 79 151 199 334 180 372 416 232 251 289 272 111 201 6979 1997.5100000000 122 6979 35 32 1996.7000000000 1998.2400000000 1.5400000000 413 459 0.2142857142 7 28 1997.4400000000 159.2985532501 32 100 92.1250000000 False False 152 240 196 63 73 93 62 80 65 69 80 158 77 66 78 152 67 115 60 78 64 108 60 71 60 70 54 76 56 67 94 144 6980 2078.5200000000 122 6980 52 47 2077.9700000000 2079.1100000000 1.1400000000 441 4042 16.0000000000 1 1 2078.5200000000 100.0000000000 47 100 232.5106382978 False False 119 236 226 231 247 313 263 233 187 196 199 324 268 208 363 104 313 342 329 180 282 229 264 335 325 200 280 204 169 204 108 174 216 220 267 267 231 191 353 132 256 235 121 182 225 135 242 6981 2136.8100000000 122 6981 49 48 2136.2400000000 2137.5600000000 1.3200000000 457 12523 1.0000000000 1 1 2136.8100000000 100.0000000000 48 100 610.0208333333 False False 642 382 640 624 670 620 584 545 566 655 703 613 632 603 670 535 507 604 467 580 629 495 659 584 661 576 690 572 620 606 665 688 503 729 727 655 650 651 637 567 439 717 659 575 733 618 633 501 6982 2152.8800000000 122 6982 54 36 2151.5800000000 2154.0100000000 2.4300000000 462 11147 1.0000000000 1 1 2152.8800000000 100.0000000000 36 100 95.3333333333 False False 97 83 75 121 112 66 134 94 66 118 86 107 118 127 127 113 89 137 112 102 103 107 85 102 70 67 100 84 114 76 60 73 81 101 67 58 6983 2199.8500000000 122 6983 71 53 2198.9700000000 2200.7100000000 1.7400000000 475 10111 1.0000000000 1 1 2199.8500000000 100.0000000000 53 100 104.4150943396 False False 131 96 113 117 97 128 55 109 79 109 100 98 135 84 98 118 98 133 127 105 116 120 114 100 104 109 90 99 65 96 96 129 122 103 108 81 112 118 97 104 78 114 116 70 93 107 111 126 139 85 103 92 87 6984 2206.7900000000 122 6984 63 49 2205.8900000000 2208.0400000000 2.1500000000 476 6580 0.4000000000 5 5 2206.9600000000 103.3051693080 49 100 171.5306122448 False False 233 79 237 282 70 231 73 70 203 155 69 94 228 61 193 257 64 220 92 72 228 249 85 275 248 245 195 231 60 265 264 70 237 238 232 243 184 258 226 95 73 185 58 73 86 237 256 257 69 6985 2243.3000000000 122 6985 52 47 2242.6800000000 2244.1100000000 1.4300000000 483 3337 3.0000000000 1 1 2243.3000000000 100.0000000000 47 100 200.6170212765 False False 201 380 192 139 190 193 225 278 148 254 222 160 134 173 257 287 291 135 214 233 285 287 211 165 157 250 203 167 152 138 166 138 204 238 212 193 141 199 186 240 154 123 131 216 246 210 111 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 6986 2278.1800000000 122 6986 50 49 2277.2000000000 2278.8600000000 1.6600000000 492 1494 0.8173913043 69 115 2278.2100000000 796.1092697561 49 100 4649.2653061224 False False 3885 4591 4685 4673 4636 4762 4998 5216 4644 4728 5400 4799 5068 4919 4175 5382 5047 5028 5123 5225 3998 5168 5001 5066 4367 5658 5347 5093 4752 3459 5049 3986 4051 5088 4679 4741 4868 4725 4105 6078 3312 67 4484 5212 3242 5084 5265 4210 4675 6987 2283.9700000000 122 6987 41 41 2283.1200000000 2284.6000000000 1.4800000000 493 12951 1.0000000000 1 1 2283.9700000000 100.0000000000 41 100 95.1707317073 False False 101 153 80 119 98 134 99 98 102 93 72 68 93 98 105 110 129 77 112 73 123 80 118 107 100 65 71 60 89 83 86 119 70 70 113 79 99 101 101 87 67 6988 2375.0000000000 122 6988 9 9 2374.6200000000 2375.3300000000 0.7100000000 519 11592 1.0000000000 1 1 2375.0000000000 100.0000000000 9 100 64.1111111111 False False 59 68 62 72 67 60 57 63 69 6989 2376.4800000000 122 6989 22 19 2375.6500000000 2377.4400000000 1.7900000000 519 10557 1.0000000000 1 1 2376.4800000000 100.0000000000 19 100 64.4736842105 False False 77 60 53 63 52 66 63 60 69 64 51 63 65 72 56 70 64 70 87 6990 2616.7000000000 122 6990 59 48 2616.0100000000 2618.1600000000 2.1500000000 569 9197 1.0000000000 1 1 2616.7000000000 100.0000000000 48 100 209.3541666666 False False 163 157 151 207 238 191 186 201 205 213 218 263 209 247 307 194 182 187 170 200 268 183 215 167 166 168 264 179 283 174 168 192 252 253 200 177 178 179 274 206 277 201 198 174 224 258 289 193 6991 2619.3200000000 122 6991 18 16 2618.5100000000 2619.6400000000 1.1300000000 569 1232 2.0000000000 1 1 2619.3200000000 100.0000000000 16 100 166.8125000000 False False 68 143 90 160 216 313 67 249 102 113 121 155 257 129 168 318 6992 2621.7100000000 122 6992 16 16 2621.3400000000 2622.5800000000 1.2400000000 569 6525 1.0000000000 1 1 2621.7100000000 100.0000000000 16 100 117.8750000000 False False 154 123 97 129 120 106 129 183 87 80 115 172 114 95 86 96 6993 2799.2000000000 122 6993 71 55 2798.4800000000 2800.0000000000 1.5200000000 617 5139 1.0000000000 1 1 2799.2000000000 100.0000000000 55 100 158.0181818181 False False 143 140 172 190 158 193 142 58 239 179 136 138 64 213 106 179 174 95 208 107 128 239 124 175 176 173 244 149 226 227 108 149 231 121 124 178 150 117 126 107 126 147 225 159 149 311 134 59 138 166 85 185 229 123 149 6994 956.3200000000 123 6994 27 26 955.5000000000 957.0500000000 1.5500000000 1 4809 0.8125000000 14 16 956.3600000000 120.6668591464 26 100 301.6538461538 False False 340 368 93 335 352 352 167 234 333 351 426 221 307 377 268 312 346 358 107 357 304 340 260 339 220 376 6995 958.3400000000 123 6995 15 15 957.4900000000 958.8600000000 1.3700000000 3 5811 0.8571428571 12 14 958.3600000000 116.1748768220 15 100 293.0000000000 False False 347 148 326 405 405 290 337 402 260 90 384 388 340 151 122 6996 974.2900000000 123 6996 59 55 973.9300000000 975.8300000000 1.9000000000 9 3940 1.3333333333 1 3 974.2300000000 164.3489394333 55 100 238.1818181818 False False 273 282 136 294 316 131 97 152 299 309 227 249 181 178 250 216 77 342 286 78 370 276 307 294 298 219 232 250 350 279 149 311 322 310 319 163 149 91 348 325 290 302 352 299 295 228 156 141 77 95 262 287 260 196 125 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 6997 1031.4800000000 123 6997 55 55 1031.1400000000 1032.3200000000 1.1800000000 29 3799 0.8846153846 19 26 1031.5000000000 273.0806969769 55 100 769.7818181818 False False 818 1317 443 1081 1002 649 387 184 831 317 425 1230 209 993 188 1002 516 1080 1241 341 370 905 922 961 502 1195 1136 1110 871 919 691 1099 962 1050 948 787 551 522 599 1043 1001 1167 834 881 1034 228 790 125 365 371 531 963 1158 848 645 6998 1049.8800000000 123 6998 8 7 1049.4400000000 1050.3000000000 0.8600000000 36 9811 1.0000000000 1 1 1049.8800000000 100.0000000000 7 100 70.8571428571 False False 84 61 85 62 78 52 74 6999 1084.7600000000 123 6999 52 52 1084.1700000000 1085.9000000000 1.7300000000 48 3142 0.9545454545 21 22 1084.8000000000 108.2812269948 52 100 554.9615384615 False False 549 384 1003 460 372 1065 716 296 481 317 700 389 282 896 640 1147 387 344 706 522 406 435 659 434 378 445 505 338 706 464 455 403 412 1051 963 1126 432 445 464 468 464 306 386 805 500 582 744 405 457 557 303 704 7000 1088.4500000000 123 7000 39 39 1087.5200000000 1089.5400000000 2.0200000000 48 4683 7.0000000000 1 1 1088.4500000000 100.0000000000 39 100 262.8461538461 False False 215 318 332 268 321 354 104 298 227 99 181 392 332 100 250 286 346 134 306 332 270 274 333 72 291 286 371 325 242 357 246 255 256 390 305 110 115 225 333 7001 1253.0500000000 123 7001 59 46 1252.1700000000 1253.9600000000 1.7900000000 114 4362 1.5000000000 1 2 1253.0400000000 104.0598817364 46 100 131.4565217391 False False 105 261 77 169 131 103 87 149 93 81 155 150 121 111 92 131 137 184 118 193 68 152 133 134 150 128 137 191 152 89 184 115 67 176 97 130 134 152 174 90 114 119 189 145 66 113 730a9101-d5de-4668-97ca-7b6178b84417 Phosphoric acid Acid (Phosphate) M000075 101 no H3O4P InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4) 7664-38-2 ChEBI:26078 C00009 phosphate 87daec85-6f71-4239-8d48-5590da42ce45 Phosphoric acid (3TMS) A129001 101 C9H27O4PSi3 10497-05-9 True False False 1 7002 1262.2600000000 123 7002 51 51 1261.9100000000 1263.0000000000 1.0900000000 118 2040 0.7391304347 21 23 1262.2700000000 133.5888790437 51 100 463.9411764705 False False 132 230 121 829 324 368 241 242 62 462 1053 237 308 325 639 1713 561 126 309 258 221 1085 288 721 198 318 229 636 271 557 76 748 138 997 1220 720 253 504 300 1045 278 161 618 58 358 316 185 328 547 1471 276 7003 1279.5000000000 123 7003 55 44 1278.8000000000 1280.0600000000 1.2600000000 125 11602 1.0000000000 1 1 1279.5000000000 100.0000000000 44 100 106.5227272727 False False 101 89 99 108 121 109 97 68 75 119 109 110 97 152 89 102 121 102 70 108 138 127 111 117 90 109 77 118 121 105 80 117 93 135 134 98 92 84 98 98 139 98 147 115 7004 1296.3700000000 123 7004 17 14 1295.5900000000 1296.7600000000 1.1700000000 130 1991 0.5000000000 3 10 1296.3600000000 195.7457591517 14 100 179.9285714285 False False 94 324 189 311 452 73 144 123 137 81 60 284 195 52 7005 1322.0400000000 123 7005 52 47 1321.5400000000 1322.7600000000 1.2200000000 142 2070 0.6666666666 2 3 1322.0900000000 137.2310027797 47 100 156.6382978723 False False 86 245 111 158 188 154 159 119 67 244 178 178 184 166 201 200 153 162 153 184 192 216 153 161 149 185 192 134 129 155 120 152 76 165 140 204 124 125 189 105 169 226 61 160 185 67 138 7006 1347.2300000000 123 7006 49 48 1346.8800000000 1347.8200000000 0.9400000000 153 6335 0.7500000000 4 4 1347.2400000000 100.0000000000 48 100 175.3958333333 False False 155 256 104 209 179 171 168 140 93 214 220 179 225 216 214 182 185 153 199 70 214 214 208 167 170 167 176 184 201 165 147 123 190 119 241 132 234 138 169 188 138 172 206 90 161 220 157 196 7007 1350.5400000000 123 7007 11 11 1350.1100000000 1351.1600000000 1.0500000000 154 6559 1.0000000000 2 2 1350.5800000000 100.0000000000 11 100 69.7272727272 False False 73 63 114 106 64 58 55 53 53 62 66 7008 1370.7800000000 123 7008 51 48 1370.5400000000 1371.1700000000 0.6300000000 162 5179 0.6000000000 6 10 1370.7600000000 146.2946032156 48 100 247.6666666666 False False 205 320 237 253 283 283 187 225 131 272 306 271 288 263 348 239 222 235 195 149 303 282 303 297 242 228 251 250 252 194 255 202 294 160 219 262 349 175 209 193 257 253 287 104 285 350 261 259 7009 1390.1400000000 123 7009 45 38 1389.5600000000 1390.6300000000 1.0700000000 171 14422 1.0000000000 1 1 1390.1400000000 100.0000000000 38 100 84.4473684210 False False 151 56 53 90 73 70 80 108 119 86 78 88 70 94 81 65 68 105 120 77 84 85 102 106 68 70 53 104 88 78 85 64 74 76 90 97 86 67 7010 1405.8000000000 123 7010 28 22 1405.4200000000 1406.4900000000 1.0700000000 180 13390 1.0000000000 1 1 1405.8000000000 100.0000000000 22 100 74.3181818181 False False 68 57 82 70 81 105 77 70 84 61 61 107 57 58 65 90 62 58 64 82 62 114 7011 1462.9300000000 123 7011 51 45 1462.1200000000 1463.4100000000 1.2900000000 206 1015 0.2380952380 2 21 1462.9800000000 281.5720177592 45 100 137.5777777777 False False 172 113 104 116 132 109 178 113 179 171 116 164 149 143 271 64 161 197 221 144 282 124 93 144 175 126 98 100 72 124 105 109 71 146 134 135 144 220 141 133 74 177 99 68 80 7012 1475.8900000000 123 7012 25 22 1475.2400000000 1476.5400000000 1.3000000000 211 616 0.5000000000 24 26 1475.9700000000 164.7622301878 22 100 105.1363636363 False False 61 213 73 81 202 57 58 220 81 63 56 77 54 63 201 73 58 59 190 150 59 164 7013 1499.9500000000 123 7013 43 35 1499.5000000000 1500.7300000000 1.2300000000 221 9673 1.0000000000 1 1 1499.9500000000 100.0000000000 35 100 72.5714285714 False False 68 67 64 89 71 58 77 58 81 71 82 58 61 142 73 77 93 76 58 62 79 83 55 68 57 61 64 61 71 85 63 79 73 85 70 7014 1522.2900000000 123 7014 15 11 1521.6900000000 1522.7700000000 1.0800000000 232 2631 0.6666666666 3 3 1521.9000000000 100.0000000000 11 100 71.2727272727 False False 64 84 79 56 80 74 83 57 59 62 86 7015 1527.8800000000 123 7015 28 22 1527.2800000000 1528.7300000000 1.4500000000 234 7089 0.6666666666 3 3 1528.0200000000 109.1518565435 22 100 70.5000000000 False False 69 62 63 59 109 60 103 66 78 72 83 55 70 59 56 74 58 67 65 57 61 105 7016 1568.0700000000 123 7016 55 41 1567.1600000000 1568.7400000000 1.5800000000 256 5875 0.6666666666 2 3 1568.0700000000 151.8537984865 41 100 99.9756097560 False False 77 125 89 94 97 70 109 155 89 98 64 102 122 98 63 73 66 68 178 66 154 134 104 141 97 119 122 75 113 68 117 65 134 73 130 85 94 62 101 134 74 7017 1599.5000000000 123 7017 45 31 1598.8200000000 1600.0000000000 1.1800000000 272 13371 1.0000000000 1 2 1599.4600000000 105.0921815213 31 100 89.5806451612 False False 84 128 74 109 102 108 93 84 73 72 75 84 54 68 107 88 105 68 118 77 96 135 90 107 106 68 94 64 76 62 108 7018 1631.4300000000 123 7018 45 39 1630.9800000000 1632.0000000000 1.0200000000 284 3051 0.3846153846 5 13 1631.4900000000 329.3269958702 39 100 137.4358974358 False False 71 138 67 138 103 210 60 151 226 196 140 76 92 158 167 131 124 115 109 105 179 143 66 69 216 75 55 130 63 142 61 176 173 288 326 141 162 128 190 7019 1644.8500000000 123 7019 36 31 1644.1200000000 1645.4000000000 1.2800000000 289 12758 1.0000000000 1 1 1644.8500000000 100.0000000000 31 100 104.4838709677 False False 88 149 104 76 97 93 103 82 89 145 114 121 99 158 126 59 130 114 64 107 94 88 96 76 132 105 134 91 134 106 65 7020 1713.4400000000 123 7020 61 55 1712.9900000000 1713.8900000000 0.9000000000 321 9100 1.0000000000 1 1 1713.4400000000 100.0000000000 55 100 183.5454545454 False False 189 159 219 234 194 180 150 114 246 222 175 122 107 226 147 196 191 90 270 169 118 225 196 141 176 227 263 237 234 170 126 221 204 177 177 218 143 244 171 101 203 224 215 190 156 222 140 148 194 194 147 207 183 161 142 7021 1789.7400000000 123 7021 36 26 1788.9800000000 1790.7500000000 1.7700000000 345 2697 0.5000000000 3 4 1789.4600000000 117.6751325627 26 100 72.3461538461 False False 65 82 65 62 61 80 88 62 97 56 73 69 84 78 115 55 66 68 61 85 65 67 72 57 78 70 7022 1801.1000000000 123 7022 100 51 1799.7000000000 1803.0200000000 3.3200000000 347 6440 1.0000000000 1 1 1801.1000000000 100.0000000000 51 100 172.3725490196 False False 95 134 138 135 122 71 116 122 336 416 112 79 110 191 114 312 455 71 126 235 80 124 72 406 148 368 155 101 188 110 166 88 159 100 343 141 104 123 102 511 114 129 167 154 116 92 139 111 167 422 101 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 7023 1811.5800000000 123 7023 48 48 1811.2200000000 1812.4300000000 1.2100000000 348 162 0.9237288135 112 118 1811.6000000000 148.1527268326 48 100 1168.2291666666 False False 1123 1071 1108 1039 1063 1004 1132 1102 1275 1459 1151 995 1130 1167 1821 1161 1090 1074 1107 1156 1660 1102 1357 1115 1064 976 1083 1074 1039 1078 1073 1170 1494 998 1058 1094 1060 1150 1686 1121 1270 1028 1094 1147 1134 1340 1376 1006 7024 1815.6100000000 123 7024 28 28 1814.8400000000 1816.2000000000 1.3600000000 348 163 0.8461538461 39 39 1815.5500000000 100.0000000000 28 100 921.5714285714 False False 939 98 1051 610 892 703 874 1033 945 756 978 1014 1158 1163 879 868 1126 1153 825 715 990 1055 1029 1186 882 953 979 950 7025 1874.4000000000 123 7025 33 21 1873.6000000000 1875.1800000000 1.5800000000 372 799 2.0000000000 1 1 1874.4000000000 100.0000000000 21 100 72.0476190476 False False 64 91 68 70 85 52 52 75 70 120 81 65 84 79 79 61 63 51 70 61 72 7026 1900.0000000000 123 7026 59 55 1899.5300000000 1900.8100000000 1.2800000000 382 12198 1.0000000000 1 1 1900.0000000000 100.0000000000 55 100 170.7272727272 False False 178 165 137 204 168 176 151 143 192 201 176 188 161 185 154 160 201 150 183 214 190 193 171 158 139 193 192 137 186 127 182 212 151 164 179 161 201 123 188 156 147 186 187 196 196 168 139 182 156 171 167 182 186 139 98 7027 1929.8800000000 123 7027 51 41 1929.0000000000 1930.7700000000 1.7700000000 391 10846 1.0000000000 1 1 1929.8800000000 100.0000000000 41 100 86.0000000000 False False 80 111 70 69 67 58 124 71 73 84 87 79 87 60 86 139 85 74 93 106 66 73 100 99 79 88 95 69 86 87 99 69 82 74 85 60 121 95 117 93 86 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 7028 1939.9900000000 123 7028 50 48 1939.1800000000 1940.5100000000 1.3300000000 397 1378 0.7956204379 125 137 1939.9200000000 184.6712560795 48 100 930.3125000000 False False 1090 1513 826 740 948 882 1222 1176 420 344 1030 1006 1317 649 287 1693 873 1549 1563 1760 315 1659 484 1049 1117 1430 652 1527 685 900 792 976 273 660 758 1258 689 1364 256 1480 192 817 940 923 1043 574 213 741 7029 1997.4400000000 123 7029 46 44 1996.8000000000 1998.0300000000 1.2300000000 413 463 0.2592592592 3 27 1997.4600000000 316.0312976396 44 100 141.4318181818 False False 262 282 96 118 132 173 205 109 188 100 103 73 139 151 306 167 129 147 247 139 223 86 136 100 194 134 145 122 140 108 61 113 114 84 66 132 161 109 169 178 140 109 70 63 7030 2044.3100000000 123 7030 15 14 2043.8700000000 2044.8900000000 1.0200000000 429 3735 1.6666666666 1 3 2044.3100000000 105.6918744541 14 100 76.5714285714 False False 76 86 72 63 65 53 57 226 62 72 57 59 62 62 7031 2078.5700000000 123 7031 47 47 2078.0200000000 2079.1000000000 1.0800000000 441 4026 43.6666666666 1 3 2078.5200000000 104.1821497242 47 100 416.5957446808 False False 218 461 409 410 419 504 492 409 285 410 451 535 386 323 528 201 576 534 546 333 516 423 486 564 468 455 660 397 305 418 227 327 313 444 524 419 461 338 557 259 438 418 225 364 459 254 431 7032 2136.9600000000 123 7032 58 48 2136.0900000000 2138.4800000000 2.3900000000 457 1657 8.0000000000 1 1 2136.9600000000 100.0000000000 48 100 925.9791666666 False False 947 567 945 924 991 1021 909 1027 952 944 1091 977 1046 1036 978 795 817 1004 841 887 916 806 887 922 1023 800 976 769 1012 904 890 1054 862 1058 983 915 943 943 917 735 684 973 969 891 1096 1041 896 883 7033 2200.0000000000 123 7033 58 55 2199.6300000000 2200.7100000000 1.0800000000 475 10927 1.0000000000 2 2 2200.0000000000 100.0000000000 55 100 301.2181818181 False False 272 334 274 349 245 333 322 207 304 188 260 316 201 307 273 319 320 334 318 304 291 298 342 344 286 346 338 332 351 275 228 346 328 338 280 297 364 323 302 351 270 335 300 323 307 223 278 242 325 345 371 236 323 302 247 7034 2207.0500000000 123 7034 45 29 2206.2500000000 2208.0400000000 1.7900000000 476 12850 1.0000000000 1 1 2207.0500000000 100.0000000000 29 100 123.7586206896 False False 101 135 144 96 112 90 114 152 104 126 105 151 108 124 93 123 156 160 125 153 139 89 124 148 129 68 151 139 130 7035 2243.0400000000 123 7035 48 48 2242.4900000000 2243.7300000000 1.2400000000 483 3398 3.0000000000 1 1 2243.0400000000 100.0000000000 48 100 379.2083333333 False False 390 739 391 354 392 353 433 401 279 510 390 245 334 350 377 557 423 309 466 427 408 566 453 367 248 412 424 311 389 360 356 300 395 345 347 417 312 349 382 497 244 326 218 246 357 448 355 250 7036 2278.1700000000 123 7036 49 49 2277.4100000000 2279.0400000000 1.6300000000 492 1596 20.0000000000 1 1 2278.1700000000 100.0000000000 49 100 1065.0000000000 False False 929 961 989 1089 1119 1007 1146 1008 1170 1166 1072 1078 1004 1196 906 1228 1343 1243 1251 1069 1008 1120 1217 1314 1041 1103 1024 1183 1065 884 1073 907 924 1150 1110 1272 1194 1091 786 1473 696 75 1272 1189 854 1189 1080 857 1060 7037 2339.6900000000 123 7037 9 9 2339.4600000000 2340.3200000000 0.8600000000 510 6245 1.0000000000 1 1 2339.6900000000 100.0000000000 9 100 65.8888888888 False False 61 74 55 66 65 64 79 71 58 7038 2352.0900000000 123 7038 56 44 2351.2500000000 2352.8400000000 1.5900000000 514 3650 5.0000000000 1 1 2352.0900000000 100.0000000000 44 100 130.7272727272 False False 217 431 358 79 134 68 79 100 113 56 131 87 102 89 91 326 95 128 118 160 107 150 121 131 132 77 157 89 215 96 59 82 98 97 97 146 124 94 125 90 212 152 61 78 7039 2616.6700000000 123 7039 47 47 2615.9700000000 2617.0900000000 1.1200000000 569 1231 70.0000000000 1 1 2616.6700000000 100.0000000000 47 100 517.6170212765 False False 538 470 524 484 476 530 497 509 544 611 439 603 497 578 668 507 515 511 503 480 632 523 584 457 440 439 487 486 586 468 473 497 671 556 502 488 468 495 599 453 476 512 499 525 533 584 411 7040 2619.5400000000 123 7040 29 22 2618.0100000000 2620.4700000000 2.4600000000 569 1306 3.0000000000 1 1 2619.5400000000 100.0000000000 22 100 371.1363636363 False False 131 388 384 459 410 370 576 550 442 263 405 232 539 400 145 472 745 228 171 217 490 148 7041 2621.6300000000 123 7041 17 17 2621.3400000000 2622.6600000000 1.3200000000 569 12265 1.0000000000 1 1 2621.6300000000 100.0000000000 17 100 387.4705882352 False False 274 357 429 412 462 406 413 483 385 395 301 410 339 455 367 396 303 7042 2786.3400000000 123 7042 51 38 2785.2700000000 2787.7700000000 2.5000000000 615 11079 1.0000000000 1 2 2786.3000000000 100.0000000000 38 100 79.4210526315 False False 96 102 79 68 75 79 97 64 86 82 84 85 74 60 79 92 74 80 88 138 79 66 59 77 65 77 90 69 68 81 67 94 105 59 60 79 84 57 7043 2799.5500000000 123 7043 57 55 2798.8400000000 2800.0000000000 1.1600000000 617 9817 1.0000000000 1 1 2799.5500000000 100.0000000000 55 100 304.7090909090 False False 355 234 348 368 265 311 272 197 350 355 292 303 188 404 229 306 464 215 375 176 261 338 281 317 310 303 440 371 354 368 194 328 358 218 229 318 399 266 315 258 285 312 380 268 253 411 278 191 285 294 256 407 376 284 246 7044 2855.6200000000 123 7044 21 16 2854.9800000000 2857.0200000000 2.0400000000 634 8542 1.0000000000 1 1 2855.6200000000 100.0000000000 16 100 66.8750000000 False False 54 78 72 60 73 74 71 63 83 69 63 67 58 60 53 72 7045 3199.8900000000 123 7045 58 44 3198.6000000000 3200.9400000000 2.3400000000 712 7283 1.0000000000 1 1 3199.8900000000 100.0000000000 44 100 111.4318181818 False False 92 67 138 70 136 152 139 86 69 121 106 162 144 139 69 122 115 172 98 73 182 129 68 131 119 76 93 83 120 89 175 63 83 127 219 60 116 65 73 59 71 138 135 159 7046 956.4300000000 124 7046 26 23 955.7700000000 957.4600000000 1.6900000000 1 4815 2.0000000000 1 1 956.4300000000 100.0000000000 23 100 115.5652173913 False False 108 138 116 132 126 75 84 97 150 97 87 125 89 119 114 122 136 102 123 85 138 147 148 7047 958.3800000000 124 7047 11 10 957.9500000000 958.6800000000 0.7300000000 3 15229 1.0000000000 1 1 958.3800000000 100.0000000000 10 100 112.8000000000 False False 105 93 156 110 77 116 132 107 121 111 7048 974.2300000000 124 7048 51 48 973.7700000000 975.3000000000 1.5300000000 9 3931 2.0000000000 1 1 974.2300000000 100.0000000000 48 100 133.0416666666 False False 155 135 66 152 133 68 69 101 146 147 124 155 86 115 143 107 180 121 227 144 166 170 107 118 100 127 195 163 84 149 176 135 181 167 170 159 102 165 165 144 98 81 73 60 129 168 140 120 7049 979.3900000000 124 7049 29 28 978.7500000000 980.1500000000 1.4000000000 9 10290 1.0000000000 1 1 979.3900000000 100.0000000000 28 100 89.8928571428 False False 104 58 87 95 62 83 73 95 95 105 88 101 95 108 99 79 99 109 94 74 95 86 96 91 75 81 89 101 7050 981.1000000000 124 7050 17 16 980.5900000000 981.4200000000 0.8300000000 9 9053 1.0000000000 1 1 981.1000000000 100.0000000000 16 100 88.7500000000 False False 120 65 97 94 82 84 81 97 68 64 105 110 99 63 110 81 7051 1031.4000000000 124 7051 57 55 1030.3000000000 1032.2000000000 1.9000000000 29 3803 21.0000000000 1 1 1031.4000000000 100.0000000000 55 100 610.7454545454 False False 666 999 290 811 823 494 367 271 640 242 319 964 253 869 267 748 412 846 976 349 411 719 707 745 389 931 891 950 670 626 471 847 779 753 754 596 339 414 488 774 759 913 657 723 852 149 594 204 357 327 454 749 903 547 543 7052 1085.3400000000 124 7052 61 41 1084.4100000000 1086.4400000000 2.0300000000 48 6452 1.0000000000 1 1 1085.3400000000 100.0000000000 41 100 126.0243902439 False False 71 175 97 199 124 79 58 97 203 125 164 90 171 99 80 309 257 76 67 76 95 125 88 361 251 161 165 73 84 110 75 63 85 104 103 116 82 86 98 67 158 7053 1088.7400000000 124 7053 20 14 1087.7500000000 1089.2500000000 1.5000000000 48 4517 1.0000000000 1 1 1088.7400000000 100.0000000000 14 100 71.0000000000 False False 117 79 69 57 59 69 79 61 58 69 70 58 87 62 7054 1140.4200000000 124 7054 37 30 1139.7100000000 1141.3900000000 1.6800000000 71 14505 1.0000000000 1 1 1140.4200000000 100.0000000000 30 100 73.0333333333 False False 60 62 95 64 76 69 68 87 52 62 63 96 75 54 61 68 72 104 92 66 88 80 67 65 85 57 69 73 87 74 7055 1162.4200000000 124 7055 22 20 1161.7200000000 1162.7700000000 1.0500000000 78 9638 0.6666666666 2 3 1162.3400000000 104.0221597138 20 100 73.4500000000 False False 57 63 73 61 65 102 67 119 56 57 90 61 61 62 99 60 95 72 80 69 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline 9605bd7c-d569-4828-ad7f-6ed100146953 Proline (1TMS) A117006 101 C8H17NO2Si True False False 1 7056 1178.7000000000 124 7056 41 40 1178.1000000000 1179.4800000000 1.3800000000 86 3774 0.8275862068 28 29 1178.6000000000 103.2624401780 40 100 749.1250000000 False False 1282 801 578 608 269 486 1103 167 623 343 378 226 891 1751 1793 1145 2320 1564 177 842 706 1009 195 1492 230 792 472 935 150 347 992 324 1079 1078 338 337 1141 517 177 307 7057 1189.0600000000 124 7057 36 23 1188.0600000000 1189.7500000000 1.6900000000 89 10986 1.0000000000 1 1 1189.0600000000 100.0000000000 23 100 72.8260869565 False False 58 105 112 58 76 85 68 75 61 61 60 66 58 74 73 64 75 102 56 63 82 57 86 7058 1199.6200000000 124 7058 18 15 1199.2500000000 1200.1100000000 0.8600000000 93 9753 1.0000000000 1 1 1199.6200000000 100.0000000000 15 100 63.5333333333 False False 99 55 69 56 58 58 63 54 61 64 53 64 58 82 59 7059 1253.0900000000 124 7059 54 45 1252.2200000000 1253.9200000000 1.7000000000 114 4355 1.0000000000 1 4 1253.0400000000 113.6352143707 45 100 133.9777777777 False False 113 237 76 163 134 112 108 188 96 170 145 138 127 68 113 149 162 131 190 53 176 143 142 164 130 120 188 140 98 143 113 165 136 185 150 147 172 53 87 113 96 186 133 67 109 7060 1259.4700000000 124 7060 37 29 1258.5500000000 1260.1500000000 1.6000000000 118 7170 1.0000000000 1 1 1259.4700000000 100.0000000000 29 100 66.9310344827 False False 78 66 54 57 91 62 72 53 69 78 70 56 96 55 62 60 69 82 64 57 81 64 70 73 58 58 69 59 58 7061 1270.3400000000 124 7061 42 31 1269.5500000000 1271.0600000000 1.5100000000 120 5888 1.0000000000 1 1 1270.3400000000 100.0000000000 31 100 112.8387096774 False False 136 227 172 119 73 64 69 123 75 131 86 101 69 148 74 66 122 92 59 139 118 107 121 122 99 84 88 117 208 89 200 7062 1296.3500000000 124 7062 46 44 1295.7100000000 1296.9100000000 1.2000000000 130 2008 1.5000000000 2 2 1296.3200000000 100.0000000000 44 100 1275.1363636363 False False 871 751 5567 458 467 1448 3489 795 421 53 980 352 6084 154 5900 1011 1366 667 2317 803 149 748 525 2680 168 798 84 679 1167 2241 265 140 256 658 351 1201 652 79 3683 3373 921 436 156 742 7063 1347.2600000000 124 7063 53 42 1346.6600000000 1347.7100000000 1.0500000000 153 11204 1.0000000000 1 2 1347.2200000000 109.3951088525 42 100 86.8095238095 False False 75 118 55 110 107 63 64 61 71 104 76 73 96 98 80 84 82 86 102 94 85 81 84 80 70 86 96 76 85 93 71 144 80 113 82 64 85 94 76 113 81 108 7064 1370.7300000000 124 7064 53 43 1369.9700000000 1371.4100000000 1.4400000000 162 12830 1.0000000000 1 1 1370.7300000000 100.0000000000 43 100 96.0930232558 False False 121 103 91 109 83 70 87 73 95 125 125 112 96 118 66 59 90 92 112 86 111 76 95 101 101 86 81 113 70 83 102 99 126 65 72 71 101 82 122 112 131 104 115 7065 1390.0500000000 124 7065 49 40 1389.3400000000 1390.7400000000 1.4000000000 171 9071 1.0000000000 1 1 1390.0500000000 100.0000000000 40 100 78.4250000000 False False 60 159 60 96 64 86 83 107 72 81 69 63 71 71 85 70 63 83 97 112 57 82 66 85 95 80 67 60 63 94 79 56 56 71 61 72 91 75 89 86 7066 1455.4700000000 124 7066 53 45 1455.0000000000 1455.8100000000 0.8100000000 202 7772 1.0000000000 1 1 1455.4700000000 100.0000000000 45 100 84.3333333333 False False 60 86 103 80 74 90 104 55 100 95 62 82 79 68 73 105 69 97 88 71 99 86 96 93 95 84 104 87 82 85 92 98 69 68 73 109 81 59 102 55 112 93 92 72 68 7067 1463.0000000000 124 7067 48 41 1462.3600000000 1463.5200000000 1.1600000000 206 1011 0.4444444444 3 9 1462.9700000000 111.3367295070 41 100 101.3658536585 False False 131 131 73 78 93 110 93 126 129 84 95 91 113 199 90 118 149 173 93 186 82 77 79 121 74 70 64 91 70 71 56 93 77 76 115 167 97 108 97 56 60 7068 1476.2900000000 124 7068 10 10 1476.1400000000 1476.5000000000 0.3600000000 211 617 7.6666666666 3 3 1475.7600000000 100.0000000000 10 100 119.4000000000 False False 169 68 165 165 137 55 56 136 113 130 7069 1500.0000000000 124 7069 56 55 1499.5100000000 1500.3000000000 0.7900000000 221 14479 1.0000000000 1 1 1500.0000000000 100.0000000000 55 100 335.6909090909 False False 278 386 357 362 300 380 252 286 359 316 311 351 253 364 325 364 393 354 410 330 287 359 295 312 331 410 385 358 304 257 296 368 357 347 310 381 373 334 343 315 302 320 326 404 351 235 352 357 328 359 332 344 353 368 279 7070 1522.5000000000 124 7070 54 40 1521.6300000000 1524.1200000000 2.4900000000 232 13309 1.0000000000 1 1 1522.5000000000 100.0000000000 40 100 92.3000000000 False False 52 73 93 56 111 64 73 94 101 67 91 165 86 105 114 86 112 95 100 78 82 93 61 72 68 99 140 74 96 53 90 96 110 145 89 75 93 82 159 99 7071 1527.7200000000 124 7071 54 48 1527.0400000000 1528.1500000000 1.1100000000 234 4161 1.4000000000 5 5 1527.7200000000 100.0000000000 48 100 228.1041666666 False False 141 184 72 329 296 195 86 201 304 411 193 194 83 379 510 83 80 102 201 94 371 290 364 211 227 129 326 139 346 90 243 93 114 294 398 241 288 134 488 308 216 83 73 135 230 285 505 190 7072 1583.6600000000 124 7072 30 27 1583.0700000000 1584.1900000000 1.1200000000 262 2590 16.0000000000 1 1 1583.6600000000 100.0000000000 27 100 309.2222222222 False False 301 553 248 438 363 95 72 156 298 516 695 442 354 411 431 100 317 102 420 70 126 282 112 536 267 444 200 7073 1612.2700000000 124 7073 43 32 1611.2100000000 1612.9300000000 1.7200000000 276 348 0.4000000000 6 15 1612.3800000000 185.9010180281 32 100 95.8750000000 False False 91 75 92 109 83 70 67 84 76 153 183 107 137 56 91 52 70 94 58 89 232 80 68 78 67 58 86 136 132 72 150 72 7074 1665.2200000000 124 7074 21 21 1664.7300000000 1665.5300000000 0.8000000000 296 2428 0.3076923076 13 13 1665.0700000000 100.0000000000 21 100 88.8095238095 False False 145 76 81 65 66 82 83 107 94 95 100 68 99 101 134 78 73 99 72 91 56 7075 1745.4600000000 124 7075 54 41 1745.0300000000 1746.4400000000 1.4100000000 333 2234 2.0000000000 1 1 1745.4600000000 100.0000000000 41 100 98.4878048780 False False 99 56 125 79 127 122 158 95 110 125 83 75 68 95 83 117 187 75 128 94 97 98 166 83 88 121 71 131 54 98 105 76 78 93 66 60 117 99 69 80 87 7076 1789.5300000000 124 7076 33 28 1788.8600000000 1790.2600000000 1.4000000000 345 5477 1.0000000000 1 1 1789.5300000000 100.0000000000 28 100 69.6785714285 False False 63 59 59 65 62 76 71 85 66 60 57 91 69 66 65 69 66 86 55 74 64 73 83 59 67 83 104 54 7077 1800.0000000000 124 7077 55 55 1799.7600000000 1800.3400000000 0.5800000000 347 5033 10.5000000000 2 2 1800.0000000000 100.0000000000 55 100 1089.4363636363 False False 1142 1156 1056 1247 986 930 1105 810 1214 989 1015 1005 883 1199 1122 1147 1196 1099 1069 1190 1150 1106 1123 1125 1112 1068 1175 1115 1071 1007 940 1118 1298 1203 1146 1184 1200 1038 1090 1130 1227 1108 1237 915 1126 961 939 941 1071 1129 1141 1049 1137 1046 933 7078 1803.2900000000 124 7078 7 7 1803.1600000000 1803.4300000000 0.2700000000 347 2959 1.0000000000 1 2 1802.9600000000 110.0377969819 7 100 101.7142857142 False False 93 99 77 199 69 70 105 7079 1811.6300000000 124 7079 50 48 1811.2100000000 1812.5800000000 1.3700000000 348 196 16.3333333333 3 3 1811.7000000000 100.0000000000 48 100 372.0625000000 False False 358 313 340 333 311 311 333 317 418 435 327 363 349 375 645 328 353 315 309 342 461 324 491 334 308 265 371 327 442 321 375 384 555 396 352 345 334 338 562 324 423 306 329 321 355 458 493 390 7080 1815.5800000000 124 7080 33 33 1813.7100000000 1816.2800000000 2.5700000000 348 11434 1.0000000000 1 1 1815.5800000000 100.0000000000 33 100 220.4848484848 False False 212 132 301 163 228 126 249 213 350 134 173 219 215 288 238 262 227 281 181 289 222 142 280 325 202 217 190 221 245 217 195 243 96 7081 1839.7000000000 124 7081 66 45 1838.6700000000 1840.7000000000 2.0300000000 358 10263 1.0000000000 1 1 1839.7000000000 100.0000000000 45 100 103.2888888888 False False 70 155 78 101 108 108 95 122 58 85 142 101 140 72 108 96 96 94 109 84 95 137 154 83 82 114 135 81 110 108 73 106 99 131 130 75 53 131 74 100 164 109 119 79 84 7082 1848.5900000000 124 7082 33 24 1847.7200000000 1849.3300000000 1.6100000000 362 2150 0.1851851851 31 54 1848.5500000000 176.8776019478 24 100 101.2500000000 False False 81 233 66 61 66 87 76 91 62 428 105 54 120 77 56 102 90 108 103 60 89 89 64 62 7083 1857.5000000000 124 7083 34 26 1856.5800000000 1858.0300000000 1.4500000000 365 2281 0.1923076923 22 26 1857.6600000000 145.5013927444 26 100 91.7692307692 False False 88 202 109 59 63 64 82 384 70 76 127 57 54 70 71 85 55 107 70 106 74 65 57 53 74 64 7084 1874.7400000000 124 7084 14 11 1874.3100000000 1875.1800000000 0.8700000000 372 734 0.1206896551 56 58 1874.7800000000 116.0375010072 11 100 90.9090909090 False False 72 104 76 207 124 68 117 56 64 52 60 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane Alkane M000543 101 n- C19H40 InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 ChEBI:32927 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane A190001 101 C19H40 True False False 1 7085 1900.0000000000 124 7085 55 55 1899.8000000000 1900.2400000000 0.4400000000 382 5279 1.0000000000 33 34 1900.0000000000 105.5092556245 55 100 1478.8181818181 False False 1564 1672 1347 1502 1388 1471 1505 1003 1590 1451 1386 1625 968 1518 1426 1487 1634 1480 1614 1563 1539 1735 1579 1458 1505 1474 1590 1647 1627 1237 1329 1570 1514 1545 1505 1525 1672 1494 1519 1434 1654 1537 1589 1390 1598 1228 1285 1186 1378 1456 1572 1586 1457 1455 1272 7086 1929.7600000000 124 7086 48 36 1928.9300000000 1930.8800000000 1.9500000000 391 11953 1.0000000000 1 1 1929.7600000000 100.0000000000 36 100 75.7777777777 False False 74 57 56 57 102 79 81 91 75 72 67 114 70 64 80 97 67 63 86 72 90 80 74 80 61 85 58 70 71 54 60 114 70 96 57 84 7087 1939.9400000000 124 7087 48 45 1938.9500000000 1940.6700000000 1.7200000000 397 1469 86.0000000000 1 1 1939.9400000000 100.0000000000 45 100 266.8444444444 False False 325 380 259 204 254 240 332 404 112 69 273 261 364 164 79 441 243 431 414 561 84 443 97 255 331 410 172 396 166 277 199 312 170 194 303 188 324 376 244 294 278 268 155 60 202 7088 1943.8900000000 124 7088 8 8 1943.5300000000 1944.0600000000 0.5300000000 398 5487 0.5000000000 4 4 1943.9600000000 100.0000000000 8 100 88.5000000000 False False 93 54 138 70 60 112 112 69 7089 1997.5100000000 124 7089 35 31 1996.8900000000 1997.9300000000 1.0400000000 413 459 0.2142857142 9 28 1997.4400000000 168.1275124445 31 100 89.9032258064 False False 136 149 95 82 105 74 61 68 79 140 78 77 82 133 78 110 82 63 114 66 94 84 74 64 59 65 69 109 152 89 56 7090 2070.7600000000 124 7090 42 36 2069.5300000000 2071.4400000000 1.9100000000 438 6947 1.0000000000 1 1 2070.7600000000 100.0000000000 36 100 74.9444444444 False False 58 111 60 85 80 104 81 61 87 54 79 87 69 80 63 79 83 92 89 105 85 69 64 75 77 59 57 78 61 70 51 65 62 88 59 71 7091 2078.5700000000 124 7091 49 48 2077.6500000000 2079.0800000000 1.4300000000 441 4066 48.0000000000 1 1 2078.5700000000 100.0000000000 48 100 253.0208333333 False False 123 261 148 246 234 272 350 283 216 206 226 236 346 265 205 381 150 355 309 381 204 313 256 307 335 322 217 390 262 183 258 125 184 234 261 260 286 258 219 379 174 262 250 146 204 224 164 275 7092 2136.9200000000 124 7092 56 48 2136.2600000000 2138.4800000000 2.2200000000 457 13245 1.0000000000 1 1 2136.9200000000 100.0000000000 48 100 1193.7500000000 False False 1249 853 1299 1307 1316 1320 1286 1163 1111 1265 1240 1238 1233 1272 1161 1012 1170 1211 1045 1176 1331 1084 1091 1175 1170 1184 1099 1164 1210 1178 1304 1350 1195 1389 1193 1186 1062 1376 1186 1006 776 1411 1244 1119 1330 1252 1199 1109 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 7093 2200.0000000000 124 7093 55 55 2199.7800000000 2200.3600000000 0.5800000000 475 2785 0.9333333333 32 45 2200.0000000000 390.6747148024 55 100 2212.3090909090 False False 2450 2169 2173 2299 2048 2322 2188 1648 2429 1792 2078 2216 1274 2350 1812 2315 2516 2292 2419 2148 2195 2135 2538 2340 2291 2377 2503 2627 2607 1999 1774 2419 2522 2238 2299 2215 2626 2428 2537 2041 2353 2505 2286 2361 2078 1711 1816 1648 2186 2120 2169 2155 2519 2251 1870 7094 2216.3300000000 124 7094 49 49 2215.7100000000 2216.8900000000 1.1800000000 477 1372 6.0000000000 1 1 2216.3300000000 100.0000000000 49 100 215.5714285714 False False 183 338 180 217 221 214 241 203 195 219 258 236 267 203 187 278 251 292 239 289 144 332 338 269 207 241 205 225 206 125 196 176 205 203 135 193 219 198 181 294 106 81 226 204 122 247 216 166 192 7095 2223.1400000000 124 7095 56 44 2222.1600000000 2223.7600000000 1.6000000000 478 11761 1.0000000000 1 1 2223.1400000000 100.0000000000 44 100 81.5227272727 False False 64 93 73 81 68 74 114 78 65 104 74 99 70 74 99 82 111 84 127 61 97 92 97 59 63 63 117 114 68 58 84 69 62 73 86 91 75 93 58 73 80 88 76 56 7096 2243.2100000000 124 7096 66 48 2242.2200000000 2244.0400000000 1.8200000000 483 7675 1.0000000000 1 1 2243.2100000000 100.0000000000 48 100 135.2500000000 False False 132 259 145 116 131 128 122 192 139 173 150 106 133 117 158 190 186 152 174 136 159 183 135 138 105 127 155 121 110 137 110 130 145 156 98 148 117 125 99 119 87 92 121 86 94 169 101 86 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 7097 2278.2000000000 124 7097 49 49 2277.4500000000 2278.9400000000 1.4900000000 492 1494 0.8173913043 80 115 2278.2100000000 673.3876658699 49 100 3917.7755102040 False False 3446 3807 3955 3920 3929 3651 4404 4211 3768 4238 4484 4343 4098 4122 3517 4146 4054 4314 4165 4239 3648 4396 4304 4218 3799 4604 4391 4813 3982 3116 4075 3254 3443 4075 4183 4133 4283 4106 3632 5003 2580 70 4284 4351 2991 4008 4280 3322 3816 7098 2283.7600000000 124 7098 48 48 2283.1200000000 2284.3500000000 1.2300000000 493 2500 14.3333333333 3 3 2283.7700000000 100.0000000000 48 100 515.1666666666 False False 433 847 502 472 571 562 591 576 420 478 606 465 580 430 422 743 545 638 602 748 403 542 448 694 399 614 490 421 506 328 511 377 404 485 477 540 584 466 393 643 274 618 521 369 573 566 373 478 7099 2616.6100000000 124 7099 48 47 2615.9800000000 2617.0900000000 1.1100000000 569 1303 8.0000000000 1 1 2616.6100000000 100.0000000000 47 100 295.6595744680 False False 288 242 273 290 287 271 266 256 337 273 265 348 291 327 449 262 277 256 269 297 413 293 297 260 249 245 359 246 400 243 213 247 434 405 273 261 237 284 401 275 257 322 281 296 283 332 266 7100 2618.8400000000 124 7100 18 15 2618.2100000000 2619.2500000000 1.0400000000 569 15072 1.0000000000 1 1 2618.8400000000 100.0000000000 15 100 260.8666666666 False False 84 289 153 232 247 434 133 364 351 112 384 379 352 109 290 7101 2621.4800000000 124 7101 10 10 2621.3400000000 2621.7000000000 0.3600000000 569 11261 1.0000000000 1 1 2621.4800000000 100.0000000000 10 100 180.5000000000 False False 192 124 164 181 194 188 250 178 125 209 7102 2622.0900000000 124 7102 7 7 2622.0300000000 2622.6600000000 0.6300000000 569 12438 1.0000000000 1 1 2622.0900000000 100.0000000000 7 100 171.5714285714 False False 198 219 126 147 149 159 203 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- Alkane M000563 101 n- C28H58 InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 630-02-4 ChEBI:32943 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- A280001 101 C28H58 630-02-4 True False False 1 7103 2800.0000000000 124 7103 55 55 2799.7300000000 2800.4300000000 0.7000000000 617 4134 0.8214285714 26 28 2800.0000000000 122.0988154050 55 100 1241.2909090909 False False 1442 1174 1422 1346 1056 1377 1174 695 1484 1392 1153 1057 753 1263 906 1494 1392 1258 1384 974 1139 1502 1385 1011 1469 1357 1296 1234 1576 1045 984 1407 1424 1098 1291 1332 1521 1412 1306 1146 1521 1395 1496 1113 1061 1360 857 839 990 1035 1121 1575 1496 1275 1006 7104 3200.0000000000 124 7104 57 55 3199.3500000000 3200.6300000000 1.2800000000 712 5162 2.0000000000 1 1 3200.0000000000 100.0000000000 55 100 394.6545454545 False False 483 206 726 421 236 634 285 150 634 656 305 232 156 390 212 343 503 223 520 335 230 534 582 266 656 455 377 378 532 242 248 576 432 260 279 459 466 490 711 235 406 459 747 349 230 519 177 131 228 258 191 684 555 466 248 7105 3600.0000000000 124 7105 37 28 3599.0600000000 3601.4600000000 2.4000000000 805 4751 1.0000000000 1 1 3600.0000000000 100.0000000000 28 100 79.2142857142 False False 89 74 105 61 59 65 86 61 67 108 120 67 56 62 73 73 70 63 79 68 77 156 66 99 90 84 64 76 7106 959.7200000000 125 7106 19 17 959.3100000000 960.1800000000 0.8700000000 3 6543 0.7500000000 2 4 959.7300000000 106.3621949002 17 100 172.7647058823 False False 176 364 752 55 510 59 64 62 60 75 137 223 58 71 64 145 62 7107 969.1200000000 125 7107 53 50 968.8000000000 970.0700000000 1.2700000000 8 3267 3.0000000000 1 1 969.1200000000 100.0000000000 50 100 105.9800000000 False False 95 83 70 93 113 66 195 110 143 156 120 149 112 96 108 87 115 176 120 85 74 92 89 80 113 83 108 88 101 83 135 111 70 64 107 87 99 118 131 122 104 103 167 113 78 92 111 88 111 85 7108 974.3000000000 125 7108 60 55 973.9400000000 975.8300000000 1.8900000000 9 3921 2.0000000000 1 1 974.3000000000 100.0000000000 55 100 313.2363636363 False False 340 395 160 362 416 143 156 269 402 412 299 389 285 288 302 294 90 438 378 107 451 386 405 412 362 271 317 316 441 407 227 330 403 372 433 209 149 89 396 407 352 354 441 392 404 293 238 255 114 114 337 416 334 288 188 7109 989.7400000000 125 7109 18 16 989.4400000000 990.1800000000 0.7400000000 11 6157 0.3750000000 7 8 989.7200000000 109.0718035367 16 100 79.8750000000 False False 69 81 108 60 67 93 69 61 74 76 84 72 66 136 89 73 7110 995.6100000000 125 7110 55 42 994.5700000000 996.4900000000 1.9200000000 16 11581 1.0000000000 1 1 995.6100000000 100.0000000000 42 100 81.4285714285 False False 85 86 64 79 83 76 107 65 91 84 78 54 82 84 78 84 78 86 63 78 123 69 89 74 111 100 91 89 70 78 92 73 77 90 81 74 92 79 67 83 69 64 7111 1031.3900000000 125 7111 63 51 1030.5700000000 1032.4400000000 1.8700000000 29 10211 1.0000000000 1 1 1031.3900000000 100.0000000000 51 100 159.0588235294 False False 148 232 75 224 213 116 94 149 61 76 238 217 89 191 118 218 190 73 93 171 175 160 104 251 205 252 199 191 131 184 154 179 186 155 94 121 89 172 179 233 165 178 214 181 78 84 154 200 191 133 134 7112 1044.0800000000 125 7112 50 50 1043.0900000000 1045.5400000000 2.4500000000 33 5971 1.0000000000 1 1 1044.0800000000 100.0000000000 50 100 501.5400000000 False False 576 168 622 572 382 213 545 474 467 542 549 558 542 562 181 574 255 610 520 539 547 555 557 503 629 476 562 407 562 595 591 559 481 479 527 648 581 502 611 560 584 582 501 122 259 563 615 543 556 369 7113 1085.6100000000 125 7113 37 27 1084.8700000000 1086.6300000000 1.7600000000 48 7364 1.0000000000 1 1 1085.6100000000 100.0000000000 27 100 92.3333333333 False False 67 96 74 122 125 72 122 62 69 121 82 84 113 67 62 90 73 66 133 115 172 66 79 99 64 102 96 7114 1133.0100000000 125 7114 53 53 1132.0300000000 1133.8300000000 1.8000000000 70 13797 1.0000000000 1 1 1133.0100000000 100.0000000000 53 100 924.3773584905 False False 792 451 936 910 694 703 1917 707 796 1080 1175 1576 903 843 883 521 971 873 478 989 743 699 836 689 1126 797 976 748 1041 905 824 771 1000 915 798 824 776 764 1020 780 909 693 1135 877 809 2089 2447 543 628 753 816 824 1239 7115 1140.6300000000 125 7115 48 41 1139.8800000000 1141.8600000000 1.9800000000 71 14941 1.0000000000 1 1 1140.6300000000 100.0000000000 41 100 82.2195121951 False False 70 89 55 76 71 78 92 88 101 83 61 86 101 84 76 88 116 114 122 76 62 66 96 99 89 82 70 70 67 74 93 58 79 79 82 53 107 66 112 80 60 7116 1145.8800000000 125 7116 53 50 1145.4800000000 1146.6600000000 1.1800000000 72 11111 1.0000000000 1 1 1145.8800000000 100.0000000000 50 100 131.2200000000 False False 108 96 118 166 111 143 116 80 143 91 127 156 139 149 132 154 138 106 139 138 116 188 155 187 134 136 138 170 131 111 69 151 130 154 118 140 139 153 135 156 144 133 69 103 115 78 138 134 150 136 7117 1162.3000000000 125 7117 9 9 1162.2100000000 1162.5000000000 0.2900000000 78 4723 0.7142857142 7 7 1162.3000000000 100.0000000000 9 100 71.1111111111 False False 55 87 56 56 83 76 93 61 73 7118 1177.9400000000 125 7118 68 52 1176.4200000000 1179.1900000000 2.7700000000 85 8303 1.0000000000 1 1 1177.9400000000 100.0000000000 52 100 255.6153846153 False False 494 276 282 326 154 194 77 396 134 95 124 89 399 183 149 216 135 232 89 478 526 468 660 147 454 214 268 318 273 201 468 222 357 226 372 167 98 212 445 239 447 103 357 141 135 116 220 199 228 186 111 192 7119 1190.7300000000 125 7119 57 40 1189.8500000000 1191.3600000000 1.5100000000 89 9589 1.0000000000 1 1 1190.7300000000 100.0000000000 40 100 88.5750000000 False False 86 110 106 95 58 65 81 87 90 100 63 88 101 76 102 70 120 79 89 98 128 79 102 109 81 68 80 88 71 83 117 123 86 80 75 76 80 84 101 68 7120 1199.8800000000 125 7120 65 55 1199.2500000000 1200.5400000000 1.2900000000 93 4924 1.0000000000 1 1 1199.8800000000 100.0000000000 55 100 120.7272727272 False False 113 116 110 120 115 117 116 208 91 144 123 92 195 98 129 100 109 133 135 64 101 116 122 128 137 106 131 92 129 129 127 128 116 117 127 137 86 80 130 150 89 111 117 112 95 132 157 195 78 94 137 100 123 138 145 7121 1205.0600000000 125 7121 21 18 1204.4100000000 1205.3800000000 0.9700000000 95 6567 1.0000000000 1 1 1205.0600000000 100.0000000000 18 100 74.5000000000 False False 70 64 78 72 56 86 86 63 72 63 66 82 71 55 98 72 89 98 7122 1232.6400000000 125 7122 44 39 1232.0700000000 1233.6200000000 1.5500000000 107 13192 1.0000000000 1 1 1232.6400000000 100.0000000000 39 100 72.7179487179 False False 83 65 56 90 87 70 61 83 66 83 82 72 70 57 54 60 75 85 69 77 75 74 70 64 60 89 57 80 94 60 90 71 76 90 82 58 61 71 69 7123 1253.1100000000 125 7123 53 44 1252.2200000000 1253.7800000000 1.5600000000 114 4376 7.0000000000 1 1 1253.1100000000 100.0000000000 44 100 139.6818181818 False False 118 97 189 147 114 120 179 106 78 170 136 128 123 70 118 144 199 147 191 195 120 146 179 153 133 204 143 109 178 119 172 133 185 149 138 198 57 117 115 120 183 137 74 115 7124 1259.4000000000 125 7124 55 39 1258.5800000000 1260.2300000000 1.6500000000 118 10427 1.0000000000 1 1 1259.4000000000 100.0000000000 39 100 72.9230769230 False False 71 111 67 68 66 100 60 59 83 64 75 72 82 64 57 74 65 76 77 88 63 76 57 99 83 77 75 83 64 67 67 88 66 60 69 85 69 58 59 7125 1296.3300000000 125 7125 42 35 1295.7300000000 1296.8600000000 1.1300000000 130 2017 2.0000000000 1 1 1296.3300000000 100.0000000000 35 100 381.1142857142 False False 197 135 1311 91 128 356 797 189 115 221 1579 1618 255 406 146 654 193 171 81 614 212 155 333 523 68 78 165 70 281 180 803 702 192 130 190 7126 1345.5600000000 125 7126 53 47 1344.9400000000 1346.1800000000 1.2400000000 153 10236 1.0000000000 1 2 1345.4100000000 113.1576837828 47 100 291.5106382978 False False 72 145 230 428 375 396 244 241 396 184 382 353 351 382 170 290 116 258 203 342 131 531 371 364 346 425 156 269 287 474 254 423 234 312 271 373 194 182 393 359 281 290 133 231 380 132 347 7127 1368.5400000000 125 7127 28 25 1368.1400000000 1369.1500000000 1.0100000000 161 2868 1.5000000000 2 2 1368.4600000000 123.4645018747 25 100 100.5200000000 False False 121 56 80 134 69 117 215 193 84 84 67 95 81 92 54 58 94 103 78 77 63 65 208 161 64 7128 1447.2300000000 125 7128 53 45 1446.6700000000 1447.8300000000 1.1600000000 198 6789 1.0000000000 2 3 1447.2600000000 102.6939715147 45 100 111.0888888888 False False 146 108 112 111 115 88 103 155 100 95 91 120 167 77 88 90 102 145 173 111 135 120 86 97 99 122 92 75 109 160 121 95 94 116 96 126 120 85 108 102 69 135 101 127 112 7129 1452.1100000000 125 7129 64 53 1451.6500000000 1452.5600000000 0.9100000000 201 13787 1.0000000000 1 1 1452.1100000000 100.0000000000 53 100 108.1698113207 False False 122 116 109 97 103 101 103 84 122 94 95 96 107 122 124 125 113 115 64 129 85 117 108 127 103 96 108 92 139 72 117 100 104 106 108 116 132 120 117 108 99 101 121 123 115 101 91 131 101 118 110 93 113 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 7130 1462.9600000000 125 7130 48 48 1462.4300000000 1463.4100000000 0.9800000000 206 1008 0.8933333333 72 75 1462.9400000000 124.9074942551 48 100 347.1875000000 False False 207 448 382 299 357 399 355 384 280 422 479 312 335 300 348 671 292 390 416 569 363 687 317 291 311 417 339 280 300 256 327 158 296 288 232 329 304 325 345 546 191 353 387 190 375 273 244 296 7131 1475.8300000000 125 7131 51 44 1475.0900000000 1476.5500000000 1.4600000000 211 616 0.5000000000 4 26 1475.9700000000 376.4746890266 44 100 174.6136363636 False False 69 119 144 132 132 90 139 528 104 76 104 97 217 516 126 76 95 63 104 541 102 196 162 98 213 128 151 137 472 194 130 55 146 63 458 71 346 92 124 82 91 170 413 117 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- Alkane M000535 101 n- C15H32 InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3 629-62-9 ChEBI:28897 C08388 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- A150001 101 C15H32 629-62-9 True False False 1 7132 1500.0000000000 125 7132 55 55 1499.7300000000 1500.2400000000 0.5100000000 221 4644 0.9545454545 20 22 1500.0000000000 314.7681662332 55 100 1332.9636363636 False False 1393 1440 1461 1475 1364 1357 1272 941 1394 1116 1350 1472 1038 1406 1185 1540 1488 1266 1524 1544 1155 1420 1351 1328 1413 1530 1497 1313 1418 1058 1262 1464 1440 1228 1253 1300 1349 1448 1375 1180 1430 1355 1309 1472 1339 934 1301 1151 1244 1461 1263 1361 1307 1357 1221 7133 1522.4600000000 125 7133 15 12 1521.9900000000 1523.0200000000 1.0300000000 232 8292 1.0000000000 1 1 1522.4600000000 100.0000000000 12 100 72.9166666666 False False 63 67 89 69 80 60 68 67 91 77 63 81 7134 1527.8400000000 125 7134 44 35 1527.0900000000 1528.3700000000 1.2800000000 234 4170 0.8000000000 4 5 1527.8300000000 168.6443288073 35 100 113.4571428571 False False 65 68 146 91 68 75 131 188 65 81 158 200 86 155 139 156 101 80 147 67 133 86 121 137 100 124 60 173 133 86 69 90 122 190 80 7135 1552.6800000000 125 7135 56 46 1552.1300000000 1553.1100000000 0.9800000000 248 3965 0.2727272727 6 11 1552.6700000000 196.4177963705 46 100 111.0434782608 False False 137 255 149 109 118 66 139 119 55 104 115 103 83 109 78 122 228 120 144 142 102 131 62 109 104 111 81 137 79 114 84 111 72 81 114 83 101 89 123 61 132 140 94 118 97 83 7136 1562.6100000000 125 7136 33 21 1561.5500000000 1563.2800000000 1.7300000000 253 6625 1.0000000000 1 1 1562.6100000000 100.0000000000 21 100 65.8095238095 False False 60 73 62 68 81 67 61 63 61 59 75 66 57 60 56 72 62 74 81 64 60 7137 1570.4200000000 125 7137 51 47 1569.7500000000 1570.8900000000 1.1400000000 256 103 2.0000000000 1 1 1570.4200000000 100.0000000000 47 100 154.5319148936 False False 77 152 69 118 93 160 133 204 78 120 118 146 191 172 173 340 82 381 286 202 126 295 120 68 181 204 108 390 123 122 105 113 138 100 100 178 174 152 129 239 152 157 60 148 81 94 111 7138 1583.5200000000 125 7138 26 20 1582.8400000000 1584.0600000000 1.2200000000 262 2568 2.3333333333 2 3 1583.5000000000 145.2646888913 20 100 134.1000000000 False False 108 197 98 152 103 64 117 157 243 168 130 157 144 98 160 74 205 79 156 72 7139 1599.4600000000 125 7139 74 46 1598.4000000000 1600.3500000000 1.9500000000 272 10643 1.0000000000 1 1 1599.4600000000 100.0000000000 46 100 115.8260869565 False False 87 108 161 122 111 132 86 151 128 82 93 71 134 92 91 108 84 126 118 114 151 163 126 60 97 88 179 79 125 90 106 164 167 128 159 120 187 123 71 139 88 71 107 109 135 97 7140 1612.4100000000 125 7140 21 14 1611.6900000000 1612.9900000000 1.3000000000 276 370 6.5000000000 2 2 1612.3400000000 100.0000000000 14 100 85.0714285714 False False 64 59 76 113 108 57 94 68 164 54 74 96 84 80 7141 1631.1300000000 125 7141 13 8 1630.7400000000 1631.7900000000 1.0500000000 284 3060 2.0000000000 1 1 1631.1300000000 100.0000000000 8 100 73.5000000000 False False 77 60 63 77 63 77 101 70 7142 1644.8800000000 125 7142 49 36 1644.1900000000 1645.5900000000 1.4000000000 289 819 0.2941176470 16 17 1644.8800000000 106.7478283545 36 100 112.4722222222 False False 118 156 69 57 128 93 154 86 100 93 98 163 132 110 140 184 95 122 79 156 128 60 110 105 91 122 69 153 61 119 176 72 144 164 87 55 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 7143 1665.0100000000 125 7143 49 48 1664.4700000000 1665.4700000000 1.0000000000 296 2415 0.8000000000 37 60 1665.0100000000 439.6015375512 48 100 1140.0000000000 False False 290 646 2452 1273 913 1602 983 951 927 1125 1279 1036 1651 1131 1448 1575 654 727 612 1065 1626 830 1859 1981 962 858 1659 481 572 330 2010 276 2323 1581 1052 1102 1308 930 917 831 1147 1590 1252 157 1048 1797 1247 654 7144 1707.7600000000 125 7144 55 53 1707.3100000000 1708.1600000000 0.8500000000 319 14044 1.0000000000 1 1 1707.7600000000 100.0000000000 53 100 150.0377358490 False False 154 153 167 110 157 131 137 105 183 102 127 154 70 187 185 144 170 150 145 102 138 193 126 95 171 176 161 171 164 161 185 195 136 108 164 183 128 113 162 185 158 167 137 177 112 152 136 191 161 148 170 136 159 7145 1713.5300000000 125 7145 7 7 1713.3400000000 1713.9300000000 0.5900000000 321 15221 1.0000000000 1 1 1713.5300000000 100.0000000000 7 100 58.5714285714 False False 57 61 61 57 65 56 53 7146 1745.5300000000 125 7146 14 12 1745.0900000000 1746.0500000000 0.9600000000 333 2232 0.3333333333 9 9 1745.4400000000 100.0000000000 12 100 62.8333333333 False False 64 61 54 91 59 85 61 61 52 60 51 55 7147 1789.6800000000 125 7147 54 40 1788.7400000000 1790.7400000000 2.0000000000 345 12615 1.0000000000 1 1 1789.6800000000 100.0000000000 40 100 96.3250000000 False False 59 104 75 60 67 80 121 88 116 113 123 72 59 99 70 150 82 114 96 78 99 89 117 104 68 154 110 87 70 117 74 129 101 119 98 79 100 123 95 94 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- Alkane M000539 101 n- C18H38 InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 593-45-3 ChEBI:32926 C19641 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- A180008 101 C18H38 593-45-3 True False False 1 7148 1800.0000000000 125 7148 55 55 1799.7600000000 1800.1500000000 0.3900000000 347 5030 1.0000000000 17 23 1800.0000000000 293.9517880151 55 100 3964.3818181818 False False 4048 4425 4080 4324 3442 3963 4063 3067 4183 3398 3561 3786 2795 4203 3823 4296 4145 4022 3983 4214 4310 4009 3919 3916 4225 4037 4303 4455 4210 3620 3633 4221 4643 4001 3984 3920 4485 4022 4202 4040 4456 4229 4019 3701 3911 3426 3346 3372 3918 4122 4329 3951 4060 3927 3298 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 7149 1811.5600000000 125 7149 48 48 1811.2800000000 1812.5800000000 1.3000000000 348 162 0.9237288135 86 118 1811.6000000000 305.9729322570 48 100 2404.0625000000 False False 2381 2297 2349 2108 2280 2102 2272 2298 2387 2998 2353 2115 2336 2275 3487 2399 2356 2322 2347 2394 3278 2404 2573 2400 2125 2140 2390 2295 1960 2280 2088 2346 2985 2367 2421 2315 2348 2399 3213 2314 2574 2080 2274 2249 2284 2532 2560 2345 7150 1815.5200000000 125 7150 37 37 1813.9700000000 1816.2000000000 2.2300000000 348 169 2.9090909090 10 11 1815.5200000000 171.4468043393 37 100 1847.0000000000 False False 2028 231 2301 2132 1891 1654 2005 2282 2049 1687 2224 988 2203 2201 2465 1687 2033 1981 2121 1198 2350 1659 2124 1574 2156 1277 1352 2092 1260 2011 2103 1921 2080 2094 2160 1620 1145 7151 1839.8800000000 125 7151 51 46 1839.1200000000 1840.7000000000 1.5800000000 358 1951 3.0000000000 1 2 1839.8400000000 103.6502832773 46 100 192.9782608695 False False 150 341 177 175 188 220 197 231 142 288 233 260 213 203 215 186 179 157 139 153 221 254 314 132 158 198 224 122 186 187 78 137 156 201 236 188 154 125 226 126 184 279 206 278 132 128 7152 1848.6900000000 125 7152 23 18 1848.2200000000 1849.1300000000 0.9100000000 362 2165 6.5000000000 2 2 1848.6000000000 100.0000000000 18 100 112.6666666666 False False 90 229 106 55 77 71 66 412 129 123 72 61 105 103 88 107 71 63 7153 1854.2000000000 125 7153 39 27 1853.0900000000 1855.5100000000 2.4200000000 365 14632 1.0000000000 1 1 1854.2000000000 100.0000000000 27 100 73.0370370370 False False 82 61 74 67 73 90 56 64 86 60 71 65 133 64 88 56 70 75 82 80 80 56 66 61 55 84 73 7154 1874.8000000000 125 7154 29 27 1874.1100000000 1875.6900000000 1.5800000000 372 734 0.1206896551 38 58 1874.7800000000 198.7375835755 27 100 102.0740740740 False False 142 222 114 54 54 73 61 61 92 370 212 59 51 81 121 84 58 64 143 105 97 66 87 81 51 84 69 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane Alkane M000543 101 n- C19H40 InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 ChEBI:32927 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane A190001 101 C19H40 True False False 1 7155 1900.0000000000 125 7155 55 55 1899.8000000000 1900.1600000000 0.3600000000 382 5279 1.0000000000 20 34 1900.0000000000 356.0876381713 55 100 4994.8363636363 False False 5406 5407 5193 5720 4578 5376 4722 3249 5354 4600 4570 5261 3256 5628 4483 5421 5399 5062 5253 5384 5007 5423 5400 4868 5400 5698 5354 5812 5148 4169 4391 5298 5350 5306 4584 5150 5822 5062 5005 4922 5528 5120 5178 4844 5090 4066 4216 3669 4828 4701 5240 4970 5249 5350 4176 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 7156 1916.4100000000 125 7156 9 9 1916.1200000000 1917.0100000000 0.8900000000 387 2723 0.2093023255 59 86 1916.2800000000 154.9384878554 9 100 186.2222222222 False False 212 475 123 171 67 79 177 202 170 7157 1929.7600000000 125 7157 68 46 1928.9000000000 1930.4600000000 1.5600000000 391 9039 1.0000000000 1 2 1929.8800000000 172.2071262898 46 100 108.8913043478 False False 94 130 96 89 107 93 85 69 82 146 122 84 122 129 135 103 84 107 83 125 113 111 103 163 119 102 125 97 132 97 59 121 84 104 94 129 90 115 99 116 124 147 114 146 96 124 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 7158 1939.9600000000 125 7158 48 48 1939.2500000000 1940.5100000000 1.2600000000 397 1378 0.7956204379 111 137 1939.9200000000 311.7061961248 48 100 1560.6875000000 False False 1923 2590 1493 1189 1448 1526 2096 2210 800 516 1761 1435 2148 1117 518 2578 1457 2473 2674 3110 526 2544 894 1781 1927 2460 1078 2467 1237 1646 1228 1678 453 1087 1312 2132 1089 2317 450 2470 377 1438 1592 1579 1533 942 372 1242 7159 1954.6900000000 125 7159 61 51 1953.9700000000 1955.4100000000 1.4400000000 400 4979 1.0000000000 1 2 1954.8300000000 211.9996575583 51 100 135.3137254901 False False 151 123 166 96 138 158 126 184 123 88 96 136 74 135 132 136 142 111 163 129 134 122 137 134 386 150 126 151 137 95 151 145 130 165 122 89 123 112 147 114 132 171 94 147 69 160 113 179 133 110 116 7160 1977.0500000000 125 7160 22 18 1976.2600000000 1977.8700000000 1.6100000000 407 15320 1.0000000000 1 1 1977.0500000000 100.0000000000 18 100 67.4444444444 False False 59 53 69 69 60 70 61 82 91 71 63 73 68 64 59 60 66 76 7161 1986.6200000000 125 7161 10 9 1986.1800000000 1986.9800000000 0.8000000000 411 11331 1.0000000000 1 1 1986.6200000000 100.0000000000 9 100 67.3333333333 False False 67 62 81 59 88 69 62 59 59 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 7162 1997.4100000000 125 7162 49 48 1996.8700000000 1998.1500000000 1.2800000000 413 453 0.8606557377 118 122 1997.3900000000 115.8888107766 48 100 522.5000000000 False False 877 1878 1078 381 411 455 605 633 187 388 690 441 426 329 434 572 926 589 456 132 482 805 454 657 349 515 381 738 467 527 433 506 466 299 373 458 343 393 475 574 205 467 549 771 490 401 316 298 7163 2044.3500000000 125 7163 17 16 2044.1200000000 2045.0000000000 0.8800000000 429 3730 0.6666666666 2 9 2044.2700000000 109.1465276478 16 100 79.0000000000 False False 59 68 100 83 58 64 259 70 53 65 66 63 62 64 61 69 7164 2070.8400000000 125 7164 60 48 2069.9000000000 2071.2900000000 1.3900000000 438 2812 49.0000000000 1 1 2070.8400000000 100.0000000000 48 100 182.1666666666 False False 177 361 179 204 196 181 218 186 111 160 154 167 211 215 134 224 169 205 207 213 136 239 177 273 170 188 153 222 213 132 161 177 123 168 187 186 175 169 81 244 111 185 212 159 174 155 130 172 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 7165 2078.5100000000 125 7165 48 48 2077.8000000000 2079.1700000000 1.3700000000 441 3994 0.8066298342 103 181 2078.5000000000 507.0997998096 48 100 1910.0208333333 False False 1102 2096 941 1829 1864 1943 2390 2092 1834 1702 1771 2181 2334 2030 1410 2676 1032 2437 2468 2597 1484 2613 1802 2184 2451 2202 1888 3106 1960 1338 1882 982 1410 1583 2149 2286 2225 1981 1469 2688 1080 2145 1890 1023 1991 1910 1130 2100 565ff3af-8afa-4ee9-9fc4-6b119784a5bb Uric acid Purine M000699 101 C5H4N4O3 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 69-93-2 ChEBI:17775 C00366 urate 18c9bf1b-a685-4b88-bab4-8661b23bf501 Uric acid (4TMS) A211006 101 C17H36N4O3Si4 True False False 1 7166 2088.8800000000 125 7166 22 20 2088.4700000000 2089.4500000000 0.9800000000 445 859 0.0952380952 22 63 2089.1400000000 162.3770788623 20 100 102.6500000000 False False 178 329 134 67 92 73 85 88 74 168 64 71 67 85 90 62 61 105 97 63 7167 2130.2200000000 125 7167 38 36 2129.6000000000 2130.8400000000 1.2400000000 456 13376 1.0000000000 1 1 2130.2200000000 100.0000000000 36 100 71.6666666666 False False 88 67 79 74 82 55 61 61 81 78 73 64 61 76 81 82 77 84 80 77 63 69 90 71 57 68 63 68 71 85 80 56 67 63 62 66 7168 2136.7600000000 125 7168 49 48 2136.3300000000 2137.7400000000 1.4100000000 457 1721 13.0000000000 1 1 2136.7600000000 100.0000000000 48 100 3274.7500000000 False False 3360 2092 3126 3669 3315 3695 3342 3247 3029 3392 3693 3868 3666 3806 3260 2971 2969 3272 2877 3229 3316 3257 3595 3401 3348 3084 3096 3080 3254 2954 3236 3461 3316 3726 3594 3446 3147 3431 3140 2748 2236 3098 3300 2877 3829 3859 3348 3133 7169 2150.5200000000 125 7169 40 30 2149.3600000000 2151.1000000000 1.7400000000 462 3235 1.0000000000 1 2 2150.3900000000 111.2744095112 30 100 76.3666666666 False False 76 51 88 80 71 62 59 54 62 75 71 69 55 78 54 268 92 70 63 77 80 61 73 57 73 68 60 112 68 64 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 7170 2200.0000000000 125 7170 55 55 2199.7800000000 2200.2700000000 0.4900000000 475 2785 0.9333333333 18 45 2200.0000000000 1228.5483874916 55 100 6946.7636363636 False False 7433 6742 7285 7946 6358 7317 6875 5009 7012 5638 6457 7466 4317 7668 6099 7653 7357 6671 7553 7538 6552 6986 7811 7236 7352 7427 7502 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3651 3300 3553 3258 2734 3469 3270 3500 3416 3100 2902 3308 3210 3401 2880 3313 3345 3982 3002 2454 3280 2652 2804 3375 3312 3268 3370 3140 2712 3477 2042 3227 3434 2386 3240 3223 2562 2884 7174 2283.8300000000 125 7174 47 47 2283.2000000000 2284.3900000000 1.1900000000 493 2508 11.0000000000 1 1 2283.8300000000 100.0000000000 47 100 257.9574468085 False False 230 234 263 301 260 337 248 260 273 318 273 253 203 229 394 237 329 319 381 207 294 251 357 213 295 293 269 253 142 263 203 221 235 242 94 278 222 198 335 143 276 295 199 284 246 241 233 7175 2326.2500000000 125 7175 15 11 2325.5600000000 2327.0800000000 1.5200000000 505 7 0.7272727272 10 11 2326.4200000000 100.9973232682 11 100 95.2727272727 False False 119 62 146 95 72 86 115 79 61 120 93 7176 2352.0800000000 125 7176 49 43 2351.2500000000 2352.7500000000 1.5000000000 514 3645 0.3333333333 14 24 2352.0400000000 237.8531015211 43 100 112.8837209302 False False 189 375 312 64 111 86 74 97 62 126 74 76 70 91 317 103 106 106 92 109 120 144 89 94 92 62 129 83 129 68 65 64 85 91 90 112 71 108 99 177 119 66 57 7177 2616.6400000000 125 7177 47 47 2616.0500000000 2617.0900000000 1.0400000000 569 1146 11.0000000000 2 4 2616.6400000000 346.4001845643 47 100 2878.3404255319 False False 2973 2827 3041 2620 2688 2630 2676 2846 2927 3519 2599 3140 2896 3125 3518 2786 2942 2857 2779 2976 3105 3033 2992 2782 2559 2693 2776 2900 3000 2805 2824 3012 3273 2885 2549 2797 2549 2796 3124 2793 2704 2722 2924 2822 2626 3311 2561 7178 2620.2800000000 125 7178 26 26 2619.1600000000 2620.8800000000 1.7200000000 569 1140 5.0000000000 1 1 2620.2800000000 100.0000000000 26 100 1766.3461538461 False False 479 2150 1262 1025 1881 3033 2059 2200 2085 3060 197 2531 2012 1345 1984 1642 2834 1645 743 2150 2435 1236 1088 965 2800 1084 7179 2621.6600000000 125 7179 18 18 2621.3400000000 2622.6600000000 1.3200000000 569 1110 0.8181818181 29 44 2621.6300000000 275.8349611104 18 100 2403.5555555555 False False 1214 2584 2665 2455 2740 120 2679 2684 2959 2877 2690 1979 2512 2741 2600 2716 2566 2483 7180 2656.6000000000 125 7180 8 8 2656.0500000000 2657.0700000000 1.0200000000 580 3424 1.0000000000 4 4 2657.1300000000 100.0000000000 8 100 67.6250000000 False False 64 71 63 79 66 58 52 88 7181 2657.5300000000 125 7181 7 7 2657.3900000000 2657.8600000000 0.4700000000 580 5421 1.0000000000 1 1 2657.5300000000 100.0000000000 7 100 70.4285714285 False False 65 81 74 72 67 66 68 7182 2720.1800000000 125 7182 14 11 2719.5200000000 2720.5100000000 0.9900000000 598 979 1.4000000000 3 5 2720.0900000000 106.0446535024 11 100 71.7272727272 False False 69 73 68 66 73 58 63 129 64 65 61 7183 2786.3400000000 125 7183 20 18 2785.9800000000 2787.1400000000 1.1600000000 615 8151 1.0000000000 2 2 2786.4200000000 100.0000000000 18 100 68.3888888888 False False 62 67 71 53 75 64 71 64 82 60 97 61 77 58 57 52 86 74 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- Alkane M000563 101 n- C28H58 InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 630-02-4 ChEBI:32943 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- A280001 101 C28H58 630-02-4 True False False 1 7184 2800.0000000000 125 7184 55 55 2799.7300000000 2800.4300000000 0.7000000000 617 4134 0.8214285714 14 28 2800.0000000000 368.6610515046 55 100 3729.7454545454 False False 4443 3413 4370 4100 3301 4269 3490 2316 4227 4196 3753 3414 2133 4411 2910 4140 4400 3370 4356 3251 3203 4369 3914 3447 4075 4380 3903 3882 4678 3359 3160 4134 4344 3515 3493 3929 4392 4146 4089 3321 3715 4318 4209 3559 3065 3970 2784 2416 3229 3312 3059 4195 4408 3867 3034 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- Alkane M000567 101 n- C32H66 InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3 544-85-4 ChEBI:36020 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- A320001 101 C32H66 544-85-4 True False False 1 7185 3200.1000000000 125 7185 55 55 3199.4400000000 3200.6200000000 1.1800000000 712 5153 0.7500000000 14 16 3200.0000000000 134.5029419513 55 100 1163.8909090909 False False 1188 735 2057 1305 764 1528 712 444 1830 1899 851 620 432 1271 482 1073 1416 683 1653 811 556 1809 1531 820 2019 1334 1326 1258 1845 558 646 1561 1402 710 775 1362 1234 1459 2362 697 1255 1396 2197 827 647 1803 529 491 532 723 585 2056 1543 1753 659 7186 3600.0000000000 125 7186 74 52 3598.4400000000 3601.2800000000 2.8400000000 805 10660 1.0000000000 1 1 3600.0000000000 100.0000000000 52 100 157.4038461538 False False 158 271 168 129 207 72 75 231 254 130 134 129 107 171 185 122 196 73 113 177 265 155 217 106 152 139 93 146 105 124 115 125 160 155 119 272 97 149 182 268 164 108 247 117 161 122 157 78 218 205 254 108 7187 954.1800000000 126 7187 13 13 953.5700000000 954.9800000000 1.4100000000 1 9250 1.0000000000 1 1 954.1800000000 100.0000000000 13 100 576.2307692307 False False 588 144 162 488 1389 1024 870 522 224 149 166 227 1538 7188 959.6600000000 126 7188 39 35 959.1600000000 960.2200000000 1.0600000000 3 7795 1.0000000000 1 1 959.6600000000 100.0000000000 35 100 141.6285714285 False False 267 986 76 105 67 52 89 80 69 58 58 82 84 722 55 80 74 85 105 92 81 74 67 93 201 72 297 75 94 98 93 59 100 212 55 7189 965.9400000000 126 7189 26 20 965.4400000000 966.7000000000 1.2600000000 7 6300 1.0000000000 1 1 965.9400000000 100.0000000000 20 100 68.3500000000 False False 68 57 87 70 69 53 61 80 69 76 60 71 75 66 71 68 55 81 71 59 7190 974.3100000000 126 7190 55 50 973.8900000000 975.6300000000 1.7400000000 9 2385 1.0000000000 1 1 974.3100000000 100.0000000000 50 100 125.6600000000 False False 111 108 72 141 137 75 79 102 129 132 99 145 114 117 107 102 56 184 151 211 150 157 125 116 99 111 99 190 144 97 144 164 92 180 71 166 146 144 168 161 133 155 125 76 126 129 152 131 96 64 7191 988.6100000000 126 7191 58 52 987.9900000000 989.7100000000 1.7200000000 11 7350 1.0000000000 2 2 988.6000000000 100.0000000000 52 100 137.9807692307 False False 95 166 93 167 107 99 112 117 123 135 143 210 111 112 158 163 106 155 193 171 138 134 128 109 173 162 157 106 127 129 148 155 161 142 105 142 101 103 127 144 142 121 195 137 141 192 157 131 118 144 170 100 7192 998.5000000000 126 7192 54 53 996.9400000000 1000.5200000000 3.5800000000 17 12751 1.0000000000 1 1 998.5000000000 100.0000000000 53 100 226.3584905660 False False 246 54 299 265 193 170 75 138 232 427 80 223 289 250 97 334 224 250 304 254 179 300 173 362 287 303 143 225 274 278 201 366 298 157 322 241 153 285 186 195 113 305 362 68 189 81 222 205 407 140 209 200 164 7193 1007.3400000000 126 7193 55 46 1006.9200000000 1007.9700000000 1.0500000000 20 11405 1.0000000000 1 1 1007.3400000000 100.0000000000 46 100 108.0869565217 False False 105 102 133 108 63 106 103 104 74 209 98 97 108 135 108 107 129 94 94 134 98 148 84 100 82 115 71 105 75 111 105 81 112 102 96 122 114 142 127 109 147 88 109 59 127 132 7194 1018.0400000000 126 7194 49 49 1016.8900000000 1019.5200000000 2.6300000000 24 10033 1.0000000000 1 1 1018.0400000000 100.0000000000 49 100 168.7551020408 False False 229 60 234 207 86 65 85 133 140 282 73 199 151 227 55 287 160 76 194 216 191 213 155 268 248 263 127 160 148 235 193 265 240 95 189 70 142 253 199 185 82 247 278 106 61 151 151 124 71 7195 1031.5000000000 126 7195 53 43 1031.0100000000 1032.5300000000 1.5200000000 29 8588 1.0000000000 1 1 1031.5000000000 100.0000000000 43 100 107.1627906976 False False 73 135 131 123 93 81 100 143 99 133 66 121 127 88 106 97 76 151 114 166 129 125 94 120 125 91 113 83 76 65 75 121 105 130 74 111 92 112 86 136 166 72 84 7196 1085.3200000000 126 7196 13 9 1084.8200000000 1085.7400000000 0.9200000000 48 7129 1.0000000000 1 1 1085.3200000000 100.0000000000 9 100 68.2222222222 False False 62 52 74 77 84 60 69 77 59 7197 1112.6200000000 126 7197 18 17 1111.9400000000 1112.9500000000 1.0100000000 59 5465 0.6666666666 2 3 1112.6000000000 101.7786120321 17 100 71.3529411764 False False 67 56 56 71 53 92 63 86 99 67 86 65 66 72 68 73 73 7198 1117.3000000000 126 7198 28 24 1116.4600000000 1117.8600000000 1.4000000000 63 7079 1.0000000000 2 2 1117.1400000000 100.0000000000 24 100 73.1666666666 False False 89 105 63 69 62 63 69 61 112 67 78 72 57 72 67 52 102 67 99 68 64 75 55 68 7199 1132.5600000000 126 7199 81 54 1131.6100000000 1134.1700000000 2.5600000000 70 13439 1.0000000000 1 1 1132.5600000000 100.0000000000 54 100 141.0370370370 False False 95 161 114 136 136 126 121 221 110 104 195 135 167 170 102 113 181 81 154 133 112 111 119 164 89 184 113 168 86 121 119 135 128 131 116 147 159 147 105 121 168 98 153 144 120 260 327 150 167 156 119 123 142 159 7200 1146.1800000000 126 7200 18 18 1145.6700000000 1146.5200000000 0.8500000000 72 12103 1.0000000000 1 1 1146.1800000000 100.0000000000 18 100 65.8333333333 False False 117 52 82 53 59 67 56 63 79 52 58 74 67 65 58 66 59 58 7201 1162.2800000000 126 7201 52 52 1161.9200000000 1162.6200000000 0.7000000000 78 10595 1.0000000000 1 1 1162.2800000000 100.0000000000 52 100 418.5192307692 False False 242 470 149 445 438 271 196 186 357 467 886 268 135 343 178 512 922 305 298 335 423 394 857 320 464 350 402 335 428 305 567 428 410 197 781 495 551 329 481 373 920 434 204 892 207 231 164 446 319 409 857 387 7202 1167.0300000000 126 7202 36 36 1166.2600000000 1167.9200000000 1.6600000000 80 7939 1.0000000000 1 7 1167.0300000000 745.3148014163 36 100 3814.9444444444 False False 3860 3707 3841 3958 3886 3730 2867 4172 4474 3926 4031 4159 3089 3981 3047 3927 3838 4246 3250 3700 3369 4042 3702 3950 3185 3655 4169 3837 4493 3985 3921 4222 3545 4614 4024 2936 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline 9605bd7c-d569-4828-ad7f-6ed100146953 Proline (1TMS) A117006 101 C8H17NO2Si True False False 1 7203 1178.6000000000 126 7203 40 40 1178.0400000000 1179.3900000000 1.3500000000 86 3774 0.8275862068 8 29 1178.6000000000 422.8065635903 40 100 3071.4250000000 False False 5320 3192 2502 2506 1176 2028 4704 702 2459 1376 1579 918 3568 6592 7451 4769 9326 6463 738 3668 2871 4296 816 6031 916 3289 1900 3874 530 1402 4113 1597 4673 4237 1368 1267 4675 2207 730 1028 7204 1182.8500000000 126 7204 30 27 1182.4600000000 1183.6200000000 1.1600000000 88 6169 1.0000000000 2 2 1182.8200000000 104.7686395440 27 100 86.5925925925 False False 113 66 131 67 144 85 116 51 51 133 60 78 65 74 80 61 61 81 59 75 73 155 77 123 71 88 100 7205 1195.0000000000 126 7205 32 26 1193.8400000000 1195.6800000000 1.8400000000 91 15275 1.0000000000 1 1 1195.0000000000 100.0000000000 26 100 70.5000000000 False False 75 109 83 62 58 58 67 68 75 55 64 123 78 68 71 70 56 71 54 53 64 73 71 55 84 68 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane Alkane M000424 101 n- C12H26 InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 112-40-3 ChEBI:28817 C08374 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane A120001 101 C12H26 112-40-3 True False False 1 7206 1200.0000000000 126 7206 55 55 1199.8800000000 1200.1100000000 0.2300000000 93 4641 0.9375000000 11 16 1200.0000000000 1247.7147177221 55 100 4029.0545454545 False False 4390 4224 3974 4609 3826 3754 3209 3389 4497 4150 3518 4019 3272 4465 3658 4486 3718 3972 4622 3110 4321 4414 4508 4229 4871 4303 4845 4309 4457 3764 3786 4324 4463 3760 4203 4181 4262 3558 4249 4263 4561 4348 4592 3692 4106 3560 3490 3441 2855 3252 4263 4091 4033 3937 3445 7207 1222.5900000000 126 7207 17 14 1221.9600000000 1222.9300000000 0.9700000000 103 5785 1.0000000000 1 3 1222.5900000000 109.2296545254 14 100 91.4285714285 False False 63 71 112 107 84 59 129 105 73 85 67 114 119 92 7208 1253.1600000000 126 7208 47 47 1252.5500000000 1253.6400000000 1.0900000000 114 4370 10.0000000000 1 1 1253.1600000000 100.0000000000 47 100 210.0851063829 False False 149 109 292 230 186 170 342 155 99 291 241 184 209 124 211 249 294 223 283 87 299 205 231 279 243 243 361 220 173 247 167 66 292 216 311 210 243 63 318 96 148 168 175 283 218 104 167 7209 1259.4100000000 126 7209 60 54 1258.8300000000 1259.9400000000 1.1100000000 118 9899 1.0000000000 1 1 1259.4100000000 100.0000000000 54 100 96.2222222222 False False 76 133 76 99 111 79 110 70 130 89 85 104 72 69 82 111 101 121 108 117 101 104 99 99 85 94 117 98 125 71 109 105 128 96 69 82 88 72 113 79 95 96 93 119 84 68 78 107 121 80 92 100 96 90 7210 1262.5100000000 126 7210 10 10 1262.2600000000 1262.9000000000 0.6400000000 118 2035 0.2777777777 11 18 1262.2800000000 111.4892982456 10 100 109.0000000000 False False 71 109 73 192 126 118 97 117 51 136 7211 1272.1700000000 126 7211 15 12 1271.7400000000 1272.7900000000 1.0500000000 121 6985 1.0000000000 1 1 1272.1700000000 100.0000000000 12 100 71.3333333333 False False 66 68 74 130 65 59 90 55 66 62 60 61 7212 1296.2900000000 126 7212 46 42 1295.6200000000 1296.9700000000 1.3500000000 130 2008 1.5000000000 1 2 1296.3200000000 104.0463422722 42 100 1419.7142857142 False False 882 982 5952 453 517 1597 3495 760 402 944 300 6713 164 6682 1189 1670 803 2455 918 147 810 327 2653 167 846 116 738 1314 2305 247 131 204 780 249 1083 596 3895 3804 851 553 179 755 7213 1299.9600000000 126 7213 36 34 1299.5500000000 1300.6100000000 1.0600000000 132 12419 1.0000000000 1 2 1299.9800000000 111.2822544356 34 100 219.3235294117 False False 172 76 164 73 160 466 154 77 145 235 508 147 608 70 293 133 76 57 299 67 182 139 503 260 211 68 175 490 74 467 113 249 396 150 e2fc11e5-1887-46df-b415-82313ce9b2bd Uracil Pyrimidine M000456 101 C4H4N2O2 InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) 66-22-8 ChEBI:17568 C00106 uracil bf7f8255-92bc-49ba-9f9b-a8f55f1e7a6a Uracil (2TMS) A136001 101 C10H20N2O2Si2 10457-14-4 True False False 1 7214 1335.1400000000 126 7214 46 40 1334.7600000000 1335.7200000000 0.9600000000 147 6872 0.6666666666 3 3 1335.1800000000 104.8951547346 40 100 97.9750000000 False False 107 75 59 121 121 116 87 65 66 107 130 60 126 95 106 107 57 102 118 104 91 72 130 104 68 108 112 61 97 105 84 126 159 80 109 132 118 61 65 108 7215 1345.1600000000 126 7215 53 48 1344.7800000000 1345.7500000000 0.9700000000 153 3512 1.0000000000 2 3 1345.1300000000 410.1085914299 48 100 191.3333333333 False False 51 89 61 216 194 208 177 164 197 356 158 200 192 244 281 200 51 126 121 150 363 153 266 166 197 167 250 172 192 68 219 107 327 220 250 204 218 121 342 166 385 114 147 82 163 213 277 199 7216 1350.1900000000 126 7216 32 28 1349.5200000000 1350.9700000000 1.4500000000 154 4241 2.5000000000 2 2 1350.1500000000 100.0000000000 28 100 113.4285714285 False False 66 84 116 115 187 119 78 312 289 69 123 59 101 70 109 88 64 113 80 81 65 54 95 67 89 230 200 53 7217 1364.7600000000 126 7217 8 8 1363.9500000000 1364.9300000000 0.9800000000 159 7213 0.1818181818 8 11 1364.7700000000 112.8471565070 8 100 108.5000000000 False False 108 191 217 53 59 61 88 91 7218 1369.3500000000 126 7218 7 7 1368.8100000000 1369.7200000000 0.9100000000 161 7914 1.0000000000 1 1 1369.3500000000 100.0000000000 7 100 81.1428571428 False False 68 113 95 58 61 95 78 7219 1374.1500000000 126 7219 9 8 1373.9600000000 1374.5200000000 0.5600000000 163 6422 1.0000000000 1 1 1374.1500000000 100.0000000000 8 100 69.6250000000 False False 65 78 85 56 93 57 58 65 7220 1408.9000000000 126 7220 79 54 1407.9800000000 1409.5600000000 1.5800000000 181 607 1.0000000000 1 1 1408.9000000000 100.0000000000 54 100 93.4444444444 False False 89 82 116 80 118 124 115 88 89 100 97 57 81 71 75 78 118 90 109 101 93 100 84 105 82 73 82 101 98 103 75 105 70 110 58 106 143 74 86 90 105 92 67 111 120 75 124 107 106 91 87 92 67 86 7221 1418.4500000000 126 7221 58 55 1417.9800000000 1418.9600000000 0.9800000000 187 1832 7.0000000000 1 1 1418.4500000000 100.0000000000 55 100 273.5636363636 False False 284 311 298 275 298 310 345 270 299 180 283 128 244 333 285 250 349 210 106 311 295 321 286 308 299 184 273 244 311 245 328 260 315 233 327 285 348 359 268 216 262 280 345 108 280 247 219 292 331 346 308 296 271 119 268 7222 1428.3800000000 126 7222 65 53 1427.9100000000 1428.9000000000 0.9900000000 192 12729 1.0000000000 1 1 1428.3800000000 100.0000000000 53 100 106.4528301886 False False 103 106 119 114 99 150 130 100 107 124 81 126 107 132 75 148 84 60 119 110 101 99 114 117 85 111 95 137 111 87 87 126 103 103 111 84 148 103 90 121 89 96 97 86 101 99 115 110 130 78 130 73 111 7223 1447.2600000000 126 7223 26 22 1446.5200000000 1447.8300000000 1.3100000000 198 11490 1.0000000000 1 1 1447.2600000000 100.0000000000 22 100 65.8181818181 False False 67 66 51 74 58 83 61 58 79 69 67 60 56 66 57 75 84 62 61 66 71 57 7224 1452.0400000000 126 7224 58 53 1451.4600000000 1452.4000000000 0.9400000000 201 9958 1.0000000000 1 1 1452.0400000000 100.0000000000 53 100 87.4716981132 False False 79 77 79 75 100 96 66 82 76 91 83 81 103 93 99 97 89 96 58 101 83 86 89 82 86 83 95 66 111 78 79 110 69 91 81 88 97 96 98 88 91 84 105 82 119 93 70 87 81 94 93 85 75 e1c96184-edca-44c4-bb80-68492e5bf368 NA145015 A145015 101 True False False 1 7225 1455.4400000000 126 7225 58 55 1455.0100000000 1455.9200000000 0.9100000000 202 4792 1.0000000000 21 24 1455.4000000000 150.3679599521 55 100 393.3636363636 False False 409 475 500 384 398 462 476 316 427 275 424 190 349 423 429 410 506 322 136 497 486 441 453 434 482 221 478 375 457 387 456 393 451 278 460 438 511 474 354 315 425 395 488 131 394 334 193 409 430 514 466 390 408 131 375 7226 1462.9900000000 126 7226 50 48 1462.7000000000 1463.4100000000 0.7100000000 206 1018 61.0000000000 1 1 1462.9900000000 100.0000000000 48 100 261.3958333333 False False 160 329 271 229 229 279 284 293 213 288 357 255 257 261 256 494 198 293 309 454 301 462 253 243 202 391 265 208 185 184 250 120 228 216 161 265 212 258 264 397 174 237 276 147 317 212 184 226 7227 1475.9400000000 126 7227 45 37 1475.2100000000 1476.6000000000 1.3900000000 211 633 4.5000000000 2 2 1475.8400000000 100.0000000000 37 100 119.3783783783 False False 52 77 88 76 53 56 80 297 61 79 88 54 121 320 87 80 68 349 76 145 94 87 98 76 76 82 288 100 75 73 244 247 64 88 98 244 76 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- Alkane M000535 101 n- C15H32 InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3 629-62-9 ChEBI:28897 C08388 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- A150001 101 C15H32 629-62-9 True False False 1 7228 1500.0000000000 126 7228 55 55 1499.8900000000 1500.1200000000 0.2300000000 221 4644 0.9545454545 12 22 1500.0000000000 1486.7552581552 55 100 6298.6545454545 False False 6362 6661 6880 6964 5978 6440 5918 4410 6606 5155 6404 6838 4282 6775 5376 6985 6697 5897 7569 7021 5763 6506 6451 6250 6814 7809 6898 7041 6779 5693 5761 6784 6554 6426 5914 6138 6842 6891 6530 5788 6460 6435 6643 6614 6116 4735 5710 4730 6158 6665 6328 6628 6525 6462 5367 7229 1521.9800000000 126 7229 55 51 1521.3200000000 1522.4800000000 1.1600000000 232 13541 1.0000000000 1 1 1521.9800000000 100.0000000000 51 100 242.5098039215 False False 160 266 165 304 225 250 248 238 264 348 265 57 222 250 330 455 281 72 123 107 194 151 426 176 356 238 239 178 296 184 258 100 293 147 357 257 319 239 265 230 348 237 112 316 262 221 194 248 278 362 257 7230 1527.7200000000 126 7230 51 43 1526.5100000000 1528.2600000000 1.7500000000 234 4164 1.2500000000 4 4 1527.7400000000 100.0000000000 43 100 205.1860465116 False False 100 107 272 238 147 74 153 270 398 146 163 359 508 71 181 78 352 231 308 150 202 94 276 92 301 70 200 67 93 292 342 168 243 108 458 240 204 61 91 165 231 364 155 7231 1568.8000000000 126 7231 59 46 1568.2700000000 1570.0800000000 1.8100000000 256 10874 1.0000000000 1 1 1568.8000000000 100.0000000000 46 100 151.6521739130 False False 110 297 203 168 51 113 117 104 197 66 119 135 83 335 143 237 152 115 173 218 137 194 258 134 133 99 182 96 103 261 76 200 237 142 157 117 69 77 64 202 81 130 148 202 250 91 7232 1583.5000000000 126 7232 34 34 1583.0500000000 1584.0300000000 0.9800000000 262 2571 9.0000000000 1 2 1583.4600000000 108.3758532126 34 100 1098.2941176470 False False 1201 2444 123 999 1700 1682 105 463 338 659 1565 2349 2749 1856 1351 209 1590 1970 210 297 1300 476 1882 60 217 437 617 1103 628 2368 1146 2089 928 231 7233 1599.4600000000 126 7233 62 43 1598.4000000000 1600.3300000000 1.9300000000 272 7859 1.0000000000 1 1 1599.4600000000 100.0000000000 43 100 81.6511627906 False False 69 118 85 77 88 59 99 86 73 76 55 72 73 75 61 95 76 63 103 87 86 90 56 85 67 72 119 57 80 58 61 110 88 87 99 110 110 84 67 54 107 97 77 7234 1612.2400000000 126 7234 51 48 1611.3500000000 1612.8700000000 1.5200000000 276 344 12.0000000000 1 1 1612.2400000000 100.0000000000 48 100 270.4375000000 False False 64 203 325 208 129 367 404 239 144 239 338 266 602 179 174 596 168 145 108 348 437 174 291 275 165 256 335 184 183 104 337 124 823 283 182 278 254 245 168 146 337 511 497 115 239 377 195 220 46dd083d-bfd3-4ce1-b2d9-6c6d5fefd3d9 Benzoic acid, 4-hydroxy- Acid (Aromatic) M000463 101 C7H6O3 InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) 99-96-7 ChEBI:30763 C00156 268378c6-0982-40e1-96ac-1a26f13758a3 Benzoic acid, 4-hydroxy- (2TMS) A164003 101 C13H22O3Si2 2078-13-9 True False False 1 7235 1631.5500000000 126 7235 52 52 1631.2200000000 1631.7300000000 0.5100000000 284 3042 0.8000000000 3 10 1631.4900000000 3528.7582913980 52 100 1303.4615384615 False False 793 1874 276 1250 1669 316 1719 2699 401 1664 2433 1848 712 1605 936 941 1725 2044 1875 512 456 1614 180 1226 1051 1259 272 2033 1604 778 710 1915 1656 535 1172 846 270 1724 686 730 185 2096 1984 3550 3432 1865 1878 1597 121 438 343 2282 7236 1665.0800000000 126 7236 51 47 1664.5900000000 1665.6500000000 1.0600000000 296 2422 5.7500000000 5 8 1665.0200000000 116.8139394093 47 100 309.6595744680 False False 94 140 616 333 267 372 244 221 261 240 353 249 451 290 373 462 151 203 160 292 435 191 558 556 263 272 451 120 92 74 537 60 634 457 276 304 339 278 252 218 343 429 360 262 526 340 155 7237 1690.9500000000 126 7237 35 27 1690.3800000000 1691.7600000000 1.3800000000 309 9429 0.3333333333 1 6 1690.9000000000 129.4132008439 27 100 96.4444444444 False False 97 133 101 77 71 80 149 168 61 87 103 77 76 101 57 110 74 88 175 79 94 117 94 125 73 64 73 7238 1699.0600000000 126 7238 9 9 1698.6200000000 1699.3300000000 0.7100000000 315 7411 1.0000000000 2 2 1698.8800000000 100.0000000000 9 100 67.3333333333 False False 93 60 59 58 68 66 55 63 84 7239 1705.0500000000 126 7239 49 48 1704.4900000000 1705.3600000000 0.8700000000 318 10105 1.0000000000 1 1 1705.0500000000 100.0000000000 48 100 316.5416666666 False False 374 173 327 459 290 346 345 422 299 81 366 445 477 270 187 340 298 362 321 629 128 203 326 465 318 236 393 408 335 261 566 327 175 553 322 246 340 334 196 291 151 363 277 81 318 346 236 188 7240 1707.9000000000 126 7240 18 17 1707.1600000000 1708.5700000000 1.4100000000 319 8525 1.0000000000 1 1 1707.9000000000 100.0000000000 17 100 80.2352941176 False False 112 97 86 88 73 155 82 75 63 73 57 75 81 56 55 73 63 7241 1716.0300000000 126 7241 52 47 1715.4700000000 1716.6700000000 1.2000000000 322 3597 2.5000000000 1 2 1716.0400000000 136.7947824648 47 100 194.4255319148 False False 176 138 131 303 158 207 209 93 249 64 133 264 346 313 226 115 236 127 226 234 93 137 261 229 184 161 293 276 229 144 392 167 123 187 243 144 251 154 105 188 67 226 176 205 256 144 155 7242 1720.5100000000 126 7242 48 48 1720.1600000000 1720.8100000000 0.6500000000 324 3136 14.0000000000 1 1 1720.5100000000 100.0000000000 48 100 372.8333333333 False False 498 236 515 260 466 352 431 642 374 93 509 479 282 296 204 176 408 462 394 996 167 297 255 803 550 324 448 718 252 447 420 398 97 465 272 363 318 478 195 358 250 183 304 68 501 320 241 331 7243 1733.7400000000 126 7243 23 17 1733.0100000000 1734.4000000000 1.3900000000 330 3236 0.5000000000 4 4 1733.7500000000 101.7182316000 17 100 71.5882352941 False False 58 132 56 75 81 85 71 68 86 64 68 70 60 58 67 57 61 7244 1736.9000000000 126 7244 16 13 1736.3700000000 1737.7700000000 1.4000000000 331 13312 1.0000000000 1 1 1736.9000000000 100.0000000000 13 100 85.9230769230 False False 79 61 74 79 91 56 89 133 65 114 110 93 73 741d97d6-e08f-45a8-a2a4-35e151fe3efa NA A175008 101 True False False 1 7245 1745.5400000000 126 7245 49 49 1745.1900000000 1745.9200000000 0.7300000000 333 2226 0.5555555555 10 18 1745.4700000000 247.9522610757 49 100 784.2244897959 False False 858 502 1091 701 772 716 930 1265 829 293 988 951 829 634 522 556 64 949 869 805 1971 474 565 659 1561 997 623 792 1184 586 882 1070 770 556 1068 714 710 711 963 538 721 605 598 752 286 879 744 650 674 7246 1756.7800000000 126 7246 50 41 1756.1700000000 1757.3100000000 1.1400000000 337 3555 0.5000000000 3 4 1756.7800000000 249.6076188039 41 100 124.4146341463 False False 90 89 77 187 110 151 143 158 158 184 177 135 71 136 110 177 149 76 153 180 85 123 146 148 103 97 192 75 67 68 165 96 164 114 117 64 91 148 95 159 73 7247 1765.5300000000 126 7247 53 46 1764.8600000000 1765.9700000000 1.1100000000 339 9387 1.0000000000 1 1 1765.5300000000 100.0000000000 46 100 287.8695652173 False False 148 174 363 155 378 176 168 289 286 269 212 266 268 783 224 153 81 100 225 599 100 532 430 159 140 491 90 178 63 524 74 576 533 301 261 455 186 351 162 269 307 161 255 607 537 183 7248 1774.9500000000 126 7248 55 47 1774.2300000000 1775.3800000000 1.1500000000 340 7775 1.0000000000 1 1 1774.9500000000 100.0000000000 47 100 230.0425531914 False False 338 115 295 190 259 271 307 360 163 342 290 205 173 161 148 247 292 248 243 98 166 222 438 302 190 250 353 177 281 253 320 122 289 220 244 200 306 172 223 146 107 200 77 275 185 156 193 7249 1783.8000000000 126 7249 42 37 1783.1900000000 1784.4700000000 1.2800000000 342 6455 1.0000000000 1 1 1783.8000000000 100.0000000000 37 100 89.9459459459 False False 116 125 73 117 76 64 94 126 76 67 134 70 79 85 109 73 146 153 85 62 82 160 73 86 52 93 74 58 92 63 97 69 81 69 96 67 86 7250 1793.0600000000 126 7250 38 29 1792.5700000000 1793.6700000000 1.1000000000 346 1838 0.4000000000 4 5 1792.8800000000 100.4097693121 29 100 85.0689655172 False False 71 99 75 116 89 109 79 98 70 94 63 83 86 73 76 86 58 128 69 60 69 130 75 75 107 114 80 63 72 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- Alkane M000539 101 n- C18H38 InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 593-45-3 ChEBI:32926 C19641 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- A180008 101 C18H38 593-45-3 True False False 1 7251 1800.0000000000 126 7251 55 55 1799.8100000000 1800.1500000000 0.3400000000 347 5030 1.0000000000 12 23 1800.0000000000 617.1439155249 55 100 8335.3636363636 False False 8748 8885 8342 9395 7631 8305 8421 5907 9017 7140 7537 8248 5725 9018 7734 9304 9344 8215 8569 9203 8243 9254 8642 8704 8780 9235 9643 9282 8853 7132 7173 9103 9391 8970 7943 8213 9184 8453 8726 8534 8751 9112 8456 7569 8914 6621 6782 6506 8542 8646 8676 8020 8643 8392 6669 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 7252 1811.6000000000 126 7252 48 48 1811.2800000000 1812.6300000000 1.3500000000 348 162 0.9237288135 106 118 1811.6000000000 168.8904547348 48 100 1330.4166666666 False False 1237 1247 1260 1224 1216 1199 1193 1228 1419 1771 1305 1127 1275 1460 2150 1279 1289 1214 1257 1265 1652 1387 1208 1339 1195 1171 1199 1267 1192 1214 1156 1287 1697 1509 1194 1255 1318 1266 1642 1242 1563 1114 1295 1246 1313 1377 1564 1383 7253 1815.5200000000 126 7253 41 41 1813.9700000000 1816.8200000000 2.8500000000 348 253 23.0000000000 1 1 1815.5200000000 100.0000000000 41 100 964.6341463414 False False 1074 234 1104 1022 939 769 1071 1289 995 1110 835 1176 1121 1240 1217 1281 1134 1284 1302 538 994 917 1063 336 1298 301 992 869 1054 1096 370 1103 554 1030 1141 973 1052 1152 1017 734 769 7254 1839.6800000000 126 7254 49 48 1839.1800000000 1840.3100000000 1.1300000000 358 1926 7.0000000000 2 3 1839.6800000000 166.5675528811 48 100 494.9375000000 False False 358 807 490 400 475 650 554 497 245 464 803 473 633 419 471 575 561 524 546 403 358 635 655 805 449 426 556 581 444 557 536 294 381 457 537 621 613 344 287 500 326 506 609 137 516 571 319 389 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 7255 1848.4500000000 126 7255 50 48 1847.9200000000 1848.8300000000 0.9100000000 362 2151 0.8630136986 67 73 1848.4500000000 149.0648073414 48 100 441.6666666666 False False 557 1496 668 256 257 300 196 339 193 551 251 175 454 399 380 378 2641 617 268 316 693 322 308 427 291 244 381 461 119 661 209 589 649 237 238 342 300 196 578 329 342 400 206 472 292 430 440 352 7256 1857.5700000000 126 7256 55 48 1856.7700000000 1858.0600000000 1.2900000000 365 2317 1.0000000000 1 2 1857.5200000000 110.4617055969 48 100 247.1250000000 False False 370 814 367 140 156 173 124 206 111 357 159 65 202 204 262 212 1333 311 147 176 426 196 175 193 165 117 249 278 57 374 138 259 354 115 187 175 148 142 378 138 246 199 88 312 168 260 255 181 7257 1866.2600000000 126 7257 24 19 1865.7500000000 1867.1400000000 1.3900000000 370 5545 1.0000000000 1 2 1866.1600000000 104.1251980510 19 100 72.4210526315 False False 61 63 77 64 75 80 102 61 68 60 108 63 55 62 78 84 65 73 77 7258 1874.7100000000 126 7258 58 48 1874.0100000000 1875.4200000000 1.4100000000 372 734 0.1206896551 14 58 1874.7800000000 520.0003595134 48 100 213.6666666666 False False 312 591 322 116 118 159 117 182 97 154 143 107 172 157 161 194 1083 612 141 152 229 140 156 325 108 117 182 510 81 302 139 254 279 122 124 157 133 133 197 162 155 179 89 295 111 175 176 136 7259 1883.2100000000 126 7259 67 45 1882.4400000000 1884.2200000000 1.7800000000 373 13525 1.0000000000 1 1 1883.2100000000 100.0000000000 45 100 101.8000000000 False False 99 113 91 58 134 76 89 68 153 75 94 107 131 86 100 128 64 87 115 92 111 85 84 134 113 103 108 99 107 101 156 68 103 75 142 115 145 79 97 147 62 86 100 82 119 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane Alkane M000543 101 n- C19H40 InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 ChEBI:32927 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane A190001 101 C19H40 True False False 1 7260 1900.0000000000 126 7260 55 55 1899.8700000000 1900.2200000000 0.3500000000 382 5279 1.0000000000 14 34 1900.0000000000 616.0308675306 55 100 8629.1818181818 False False 9359 9292 8935 9510 7999 8353 8218 5897 9187 7726 7824 9195 5679 9486 7823 9179 9234 8754 9251 9056 8574 9142 9244 8718 9248 9440 9423 9256 8764 7376 7444 9845 9182 9126 8279 8724 10118 8744 8883 8192 9239 9209 9110 8159 8812 7115 7474 6608 9124 8775 9232 8656 9109 8777 7527 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 7261 1916.3400000000 126 7261 19 16 1915.7400000000 1916.9500000000 1.2100000000 387 2723 0.2093023255 32 86 1916.2800000000 409.9702711331 16 100 342.7500000000 False False 614 1277 292 166 109 88 486 186 219 148 168 497 547 172 129 386 79a3773a-2d31-4e93-810d-9f040895a4ab NA A194006 101 True False False 1 7262 1929.8400000000 126 7262 48 48 1929.4900000000 1930.3100000000 0.8200000000 391 3215 0.8571428571 12 21 1929.7900000000 294.6577426417 48 100 993.2916666666 False False 669 1396 697 900 1080 935 937 676 830 1323 1137 752 976 1337 1279 1111 804 895 959 1593 1163 993 1172 1161 1001 1004 985 926 1071 1000 929 495 997 859 1304 832 1130 769 961 970 923 1079 1277 274 920 1302 892 1003 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 7263 1939.9800000000 126 7263 48 48 1939.2300000000 1940.6700000000 1.4400000000 397 1378 0.7956204379 128 137 1939.9200000000 182.1843262136 48 100 905.4166666666 False False 1136 1479 953 742 895 832 1172 1312 485 322 1034 933 1162 645 290 1410 932 1573 1393 1707 338 1355 530 1009 1085 1437 597 1465 716 996 701 1061 275 596 750 1195 712 1262 256 1282 224 857 957 943 1020 532 214 688 7264 1947.2500000000 126 7264 51 39 1946.4300000000 1947.9700000000 1.5400000000 399 6674 1.0000000000 1 1 1947.2500000000 100.0000000000 39 100 101.0256410256 False False 131 265 98 83 97 90 71 86 95 74 72 73 113 79 85 324 109 78 136 57 83 83 83 110 78 84 104 124 85 101 73 73 81 73 72 82 124 130 81 7265 1952.7200000000 126 7265 17 15 1952.2500000000 1953.1300000000 0.8800000000 400 2069 0.6666666666 1 3 1952.7700000000 106.8063672772 15 100 89.2666666666 False False 60 172 136 55 159 92 77 66 57 64 96 80 84 64 77 7266 1961.6300000000 126 7266 19 14 1960.6700000000 1962.3500000000 1.6800000000 403 4819 0.6000000000 5 5 1961.7800000000 100.0000000000 14 100 74.6428571428 False False 85 143 88 63 68 59 85 72 73 58 63 63 68 57 7267 1963.2600000000 126 7267 14 11 1962.7400000000 1963.8400000000 1.1000000000 403 9563 0.6666666666 3 3 1963.4600000000 100.0000000000 11 100 116.0909090909 False False 64 62 212 136 181 56 145 62 127 107 125 7268 1997.4100000000 126 7268 49 47 1996.9700000000 1997.9500000000 0.9800000000 413 484 2.3750000000 3 8 1997.3900000000 128.4719535485 47 100 251.9574468085 False False 502 545 185 206 173 300 321 79 209 343 230 186 143 240 273 507 319 264 108 244 416 237 372 168 259 243 385 223 296 199 252 231 66 163 223 148 193 245 281 94 232 283 447 249 221 167 172 7269 2017.1300000000 126 7269 55 45 2016.4700000000 2017.6600000000 1.1900000000 420 9997 1.0000000000 1 1 2017.1300000000 100.0000000000 45 100 128.2000000000 False False 71 157 103 169 126 141 115 93 178 123 90 101 131 153 110 106 168 125 298 126 147 81 167 92 123 148 160 116 85 168 103 132 173 125 149 99 74 112 75 81 110 163 142 160 100 7270 2044.3100000000 126 7270 59 46 2043.4600000000 2044.9800000000 1.5200000000 429 3749 2.0000000000 1 1 2044.3100000000 100.0000000000 46 100 107.6956521739 False False 117 85 102 93 82 93 134 110 63 158 70 97 105 74 104 66 74 128 94 148 124 120 277 125 112 115 95 115 81 109 112 120 112 93 102 131 92 124 117 87 111 72 90 86 135 100 7271 2070.8200000000 126 7271 52 48 2069.7900000000 2071.4400000000 1.6500000000 438 2816 41.0000000000 1 1 2070.8200000000 100.0000000000 48 100 191.0416666666 False False 172 369 208 200 195 142 215 182 142 171 244 174 199 229 127 240 188 234 216 245 110 224 208 235 203 175 226 252 212 144 180 165 128 167 172 184 169 169 143 267 97 205 201 164 188 189 137 164 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 7272 2078.5000000000 126 7272 48 48 2077.7200000000 2079.0500000000 1.3300000000 441 3994 0.8066298342 132 181 2078.5000000000 320.0734971384 48 100 1206.0000000000 False False 654 1338 565 1292 1163 1285 1577 1258 1156 1029 1273 1344 1626 1330 925 1773 671 1533 1464 1597 978 1482 1168 1388 1573 1535 1059 1940 1239 915 1185 653 832 986 1303 1472 1278 1334 965 1570 698 1163 1240 664 1206 1138 740 1331 7273 2089.8100000000 126 7273 67 48 2088.9600000000 2090.6100000000 1.6500000000 445 878 2.0000000000 1 1 2089.8100000000 100.0000000000 48 100 130.5833333333 False False 214 396 167 148 99 173 119 121 83 123 121 89 141 157 164 107 206 77 145 94 100 147 120 138 108 122 115 101 108 148 87 183 116 84 124 132 135 121 105 130 107 113 173 65 146 97 108 91 7274 2130.2700000000 126 7274 49 43 2129.4300000000 2130.7300000000 1.3000000000 456 13668 1.0000000000 1 1 2130.2700000000 100.0000000000 43 100 81.0465116279 False False 96 79 75 82 64 76 74 69 77 80 98 69 98 70 67 92 86 91 88 107 91 103 65 69 63 100 91 59 80 67 61 71 82 86 93 88 115 92 67 61 84 83 76 7275 2137.0000000000 126 7275 56 48 2136.2400000000 2138.5500000000 2.3100000000 457 1624 0.9180327868 61 61 2136.8000000000 100.0000000000 48 100 4715.9583333333 False False 5122 2818 4697 4989 5392 5135 4698 5185 4542 5314 4887 5066 5035 4489 4932 4598 4306 4719 4770 4071 4571 4285 4885 4312 4918 4679 4564 4673 4758 4477 4834 5072 4502 4707 4987 5095 5104 4690 5097 4651 2957 4761 4540 4540 5287 5190 4546 4919 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 7276 2200.0000000000 126 7276 55 55 2199.8500000000 2200.2700000000 0.4200000000 475 2785 0.9333333333 16 45 2200.0000000000 1416.7811918440 55 100 8008.9818181818 False False 8213 7475 8155 8909 7289 8834 8012 4959 8646 6955 7412 8406 5296 9156 6747 9106 8748 8053 8472 8409 7941 8952 8191 8635 8146 8749 8891 9127 9159 6833 6785 8731 9146 8167 7495 8580 9265 8647 8280 8467 8546 8515 8184 7597 7339 6611 6687 5674 8161 7974 8187 7554 8797 8433 6796 7277 2242.6000000000 126 7277 70 46 2240.6300000000 2244.2500000000 3.6200000000 483 9612 1.0000000000 1 1 2242.6000000000 100.0000000000 46 100 92.8913043478 False False 98 132 115 73 108 116 105 71 122 86 88 71 72 86 80 122 97 111 99 125 112 78 165 120 60 66 101 83 63 82 109 98 106 55 100 77 94 77 101 70 71 71 94 86 62 95 7278 2247.8100000000 126 7278 46 38 2247.2300000000 2248.5500000000 1.3200000000 485 8169 1.0000000000 1 1 2247.8100000000 100.0000000000 38 100 138.8421052631 False False 81 146 175 122 115 128 80 140 141 130 123 210 177 102 135 210 235 191 57 102 110 128 106 191 105 186 120 162 132 227 84 105 241 155 81 99 130 114 52456612-1df9-4cf8-b114-6e9b1ef19f2c NA A228001 101 True False False 1 7279 2255.5300000000 126 7279 51 38 2254.2200000000 2256.3400000000 2.1200000000 488 4739 0.1875000000 6 16 2255.5800000000 118.9082730366 38 100 78.7631578947 False False 86 171 78 63 68 82 90 66 104 56 68 105 77 92 57 61 56 75 71 93 71 58 107 71 81 96 64 78 73 62 83 72 66 73 102 76 74 67 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 7280 2278.1700000000 126 7280 48 48 2277.5700000000 2278.8500000000 1.2800000000 492 1494 0.8173913043 82 115 2278.2100000000 596.3408936135 48 100 3577.8125000000 False False 3116 3587 3625 3636 3436 3349 3770 3664 3221 3301 4198 3461 3928 3809 3182 3954 3865 4014 3843 4013 3396 4147 3778 3988 3409 4147 3910 4106 3894 2606 3795 3237 2941 3478 3844 3531 3705 3471 2941 3999 2273 3341 3921 2740 3912 3439 3263 3551 7281 2283.8200000000 126 7281 49 47 2283.1100000000 2284.8900000000 1.7800000000 493 14398 1.0000000000 1 1 2283.8200000000 100.0000000000 47 100 188.1702127659 False False 167 360 118 171 223 229 223 214 251 231 216 131 170 171 284 223 277 215 210 163 195 210 182 147 221 194 224 175 125 185 156 113 185 161 164 150 169 150 248 99 188 65 166 199 189 143 194 7282 2293.5100000000 126 7282 25 22 2292.8600000000 2294.2000000000 1.3400000000 499 13066 1.0000000000 1 1 2293.5100000000 100.0000000000 22 100 65.4090909090 False False 80 71 66 56 62 89 63 55 64 54 85 69 69 64 64 60 65 56 63 64 56 64 7283 2577.9300000000 126 7283 7 7 2577.5100000000 2578.1200000000 0.6100000000 561 11408 1.0000000000 1 1 2577.9300000000 100.0000000000 7 100 74.4285714285 False False 65 58 64 91 59 76 108 7284 2616.6700000000 126 7284 47 47 2615.9800000000 2617.1600000000 1.1800000000 569 1211 37.0000000000 2 2 2616.6400000000 100.0000000000 47 100 1128.4893617021 False False 1105 974 1151 1050 1194 1059 1019 1097 1338 1311 1005 1328 1126 1002 1416 1055 1127 1072 1035 1066 1426 1130 1296 1074 965 1064 1220 1111 1257 1064 1100 1195 1477 1024 959 1102 925 1055 1429 991 1001 1070 1087 1193 999 1408 887 7285 2620.1000000000 126 7285 25 24 2619.0800000000 2620.9600000000 1.8800000000 569 1134 2.0000000000 1 1 2620.1000000000 100.0000000000 24 100 741.6666666666 False False 240 625 436 1135 955 774 984 1181 96 1281 845 733 870 499 1308 356 127 852 1288 494 462 862 1242 155 7286 2621.5600000000 126 7286 16 16 2621.3400000000 2622.4700000000 1.1300000000 569 1245 9.0000000000 1 1 2621.5600000000 100.0000000000 16 100 933.4375000000 False False 915 920 921 1009 991 877 919 920 984 693 907 1024 943 1054 933 925 7287 2694.4600000000 126 7287 23 17 2693.0800000000 2695.0900000000 2.0100000000 591 933 1.0000000000 1 3 2694.3800000000 111.8404707008 17 100 78.4117647058 False False 118 69 94 68 60 92 88 64 57 98 76 107 61 68 64 68 81 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- Alkane M000563 101 n- C28H58 InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 630-02-4 ChEBI:32943 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- A280001 101 C28H58 630-02-4 True False False 1 7288 2800.0000000000 126 7288 55 55 2799.6400000000 2800.4300000000 0.7900000000 617 4134 0.8214285714 17 28 2800.0000000000 268.1308158715 55 100 2714.0545454545 False False 3074 2651 3106 3015 2306 3010 2569 1638 3207 2925 2535 2698 1366 2960 2162 3090 3245 2455 2944 2551 2253 3128 2985 2649 3080 2939 2808 2943 3161 2553 2202 2985 2807 2618 2478 2886 3262 2859 3257 2313 2916 2954 3175 2641 2270 3099 2116 1795 2366 2440 2411 3067 3164 2884 2302 7289 3200.0000000000 126 7289 58 55 3199.5700000000 3200.6300000000 1.0600000000 712 5154 3.6666666666 3 3 3200.0000000000 100.0000000000 55 100 718.1090909090 False False 665 389 1178 820 515 1022 488 243 1110 1145 513 339 244 682 334 763 895 428 1063 538 352 977 1038 513 1244 772 726 819 1042 485 458 889 886 425 451 897 854 852 1391 447 801 943 1312 605 373 1016 351 289 361 389 338 1214 1008 1219 385 7290 3599.9500000000 126 7290 60 41 3598.2300000000 3601.3600000000 3.1300000000 805 12506 1.0000000000 1 1 3599.9500000000 100.0000000000 41 100 102.8048780487 False False 53 97 106 130 73 163 106 89 104 87 81 102 95 68 127 82 126 91 100 62 92 108 103 85 119 106 62 165 119 88 123 133 95 126 59 134 104 158 110 118 66 7291 953.7600000000 127 7291 10 9 953.1700000000 954.4000000000 1.2300000000 1 11122 1.0000000000 1 1 953.7600000000 100.0000000000 9 100 206.2222222222 False False 249 70 184 458 275 248 146 95 131 7292 959.5700000000 127 7292 37 28 958.7000000000 960.2300000000 1.5300000000 3 9396 1.0000000000 1 1 959.5700000000 100.0000000000 28 100 181.8928571428 False False 270 268 1116 70 92 96 98 70 55 98 767 84 78 77 83 84 110 85 71 129 241 360 94 73 73 98 257 96 7293 971.5700000000 127 7293 60 55 970.8600000000 972.6700000000 1.8100000000 8 7931 1.0000000000 1 1 971.5700000000 100.0000000000 55 100 476.9090909090 False False 533 374 307 582 473 357 275 468 547 887 406 467 512 346 350 380 288 471 754 269 417 578 683 495 646 598 635 479 565 552 238 559 618 532 529 415 314 336 621 498 530 620 552 604 439 555 332 374 220 213 400 527 542 666 302 7294 977.3800000000 127 7294 7 7 977.0300000000 977.9300000000 0.9000000000 9 6802 1.0000000000 1 1 977.3800000000 100.0000000000 7 100 86.1428571428 False False 67 129 79 114 74 68 72 7295 995.7300000000 127 7295 56 55 995.3900000000 996.9000000000 1.5100000000 16 4920 0.8000000000 5 5 995.7300000000 100.0000000000 55 100 272.3636363636 False False 324 295 211 313 259 316 137 248 354 298 229 255 236 345 264 330 186 294 293 128 275 342 301 241 297 289 375 319 328 250 220 319 307 250 284 283 266 196 303 277 336 323 344 291 290 270 249 212 136 114 266 322 289 307 194 7296 1000.0600000000 127 7296 10 9 999.4800000000 1000.4000000000 0.9200000000 17 14196 1.0000000000 1 1 1000.0600000000 100.0000000000 9 100 68.4444444444 False False 60 64 85 70 82 79 61 54 61 7297 1006.8900000000 127 7297 23 19 1006.3600000000 1007.7600000000 1.4000000000 20 5826 0.6666666666 1 3 1006.8900000000 103.6809452203 19 100 72.3684210526 False False 76 61 66 112 55 83 73 85 71 55 76 68 65 59 96 61 59 84 70 7298 1026.0000000000 127 7298 61 49 1025.2000000000 1026.7300000000 1.5300000000 27 11341 1.0000000000 1 1 1026.0000000000 100.0000000000 49 100 119.3265306122 False False 148 118 59 169 147 103 74 105 132 66 131 84 107 177 137 151 124 124 133 138 154 101 126 137 114 138 95 59 143 158 167 130 92 67 158 148 163 138 123 136 140 99 76 80 62 112 89 92 123 7299 1031.6600000000 127 7299 72 55 1031.1200000000 1032.6000000000 1.4800000000 29 9968 1.0000000000 1 1 1031.6600000000 100.0000000000 55 100 182.2363636363 False False 227 252 83 307 209 85 68 82 242 171 103 223 106 163 264 240 98 242 169 68 192 232 224 198 171 284 277 256 179 191 88 281 245 295 205 137 175 100 181 221 263 254 137 202 258 85 115 82 65 79 257 166 225 215 86 7300 1045.5300000000 127 7300 54 42 1044.4300000000 1046.8700000000 2.4400000000 33 8880 1.0000000000 1 1 1045.5300000000 100.0000000000 42 100 138.3095238095 False False 178 205 143 130 71 215 122 114 125 62 183 106 104 150 130 106 168 85 200 185 236 112 109 117 192 128 177 135 114 99 130 155 162 157 74 194 172 72 70 170 158 94 7301 1068.9800000000 127 7301 36 29 1067.8200000000 1070.0000000000 2.1800000000 41 7421 1.0000000000 1 1 1068.9800000000 100.0000000000 29 100 117.1379310344 False False 86 86 91 59 67 120 78 59 63 72 417 103 165 69 58 262 149 124 403 68 73 87 73 124 64 160 76 61 80 7302 1086.1100000000 127 7302 54 51 1084.9200000000 1087.3900000000 2.4700000000 48 5375 1.0000000000 1 1 1086.1100000000 100.0000000000 51 100 244.7058823529 False False 211 207 317 240 243 212 172 80 293 342 299 175 277 222 273 165 275 156 195 368 264 320 297 272 365 259 168 297 229 455 208 208 337 247 292 193 263 211 252 120 325 352 136 202 217 200 237 149 238 207 238 7303 1094.9100000000 127 7303 67 49 1093.6700000000 1096.4500000000 2.7800000000 52 14759 1.0000000000 1 1 1094.9100000000 100.0000000000 49 100 137.1224489795 False False 82 115 151 117 118 177 87 158 153 166 125 114 163 142 84 153 218 137 96 104 119 183 116 174 133 113 95 152 114 171 124 85 136 102 127 153 128 137 115 160 135 198 162 211 113 159 131 159 154 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 7304 1104.1000000000 127 7304 8 8 1103.8300000000 1104.4700000000 0.6400000000 56 4478 0.9375000000 16 16 1104.2400000000 100.0000000000 8 100 104.3750000000 False False 138 72 110 162 98 65 119 71 7305 1132.2400000000 127 7305 68 39 1131.1100000000 1133.5300000000 2.4200000000 70 12398 1.0000000000 1 1 1132.2400000000 100.0000000000 39 100 86.8205128205 False False 53 85 66 74 103 87 127 90 71 113 63 137 64 71 76 96 70 92 66 83 91 70 76 71 91 132 69 81 98 59 89 110 101 131 130 71 66 77 86 7306 1146.4200000000 127 7306 74 53 1145.7100000000 1147.6500000000 1.9400000000 72 10701 1.0000000000 1 1 1146.4200000000 100.0000000000 53 100 106.1698113207 False False 104 108 103 109 82 76 135 126 56 89 129 80 138 125 119 99 111 126 88 115 118 111 104 105 150 134 135 92 92 101 120 117 107 89 111 114 101 62 94 129 119 97 106 69 83 159 152 62 116 78 84 88 110 7307 1162.2700000000 127 7307 21 18 1161.9500000000 1162.5500000000 0.6000000000 78 4724 0.4000000000 3 5 1162.3200000000 100.5727053420 18 100 89.8888888888 False False 79 65 67 113 69 145 54 140 70 72 89 95 66 83 94 61 148 108 7308 1166.9800000000 127 7308 41 41 1166.0200000000 1168.6800000000 2.6600000000 80 7939 1.0000000000 4 7 1167.0300000000 496.2563034115 41 100 2505.4390243902 False False 2547 2935 2271 2368 2584 2596 2580 2454 2025 2833 2983 2698 2397 2683 2744 2031 2785 2030 2606 2579 2826 2134 2371 2244 2710 2465 2665 2109 2517 1452 2196 2780 2541 3006 2677 2593 2782 2326 3092 2610 1898 7309 1178.5600000000 127 7309 40 40 1177.8500000000 1179.2800000000 1.4300000000 86 3794 9.5000000000 1 2 1178.6600000000 908.6923721818 40 100 734.0500000000 False False 1406 699 601 639 244 520 1130 138 630 287 355 226 839 1590 1760 1215 2243 1467 145 903 708 1067 198 1404 166 848 500 908 100 264 991 367 1156 994 340 312 1076 543 153 230 7310 1195.2700000000 127 7310 62 55 1194.5700000000 1195.9000000000 1.3300000000 91 3074 1.0000000000 1 1 1195.2700000000 100.0000000000 55 100 200.3636363636 False False 232 63 269 206 194 251 204 215 179 271 213 176 269 211 194 199 205 159 314 183 206 153 144 107 189 275 142 221 177 168 136 193 194 151 164 226 194 234 207 187 164 232 254 189 147 216 249 305 139 203 120 282 192 208 245 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane Alkane M000424 101 n- C12H26 InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 112-40-3 ChEBI:28817 C08374 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane A120001 101 C12H26 112-40-3 True False False 1 7311 1200.0000000000 127 7311 55 55 1199.8300000000 1200.1100000000 0.2800000000 93 4641 0.9375000000 7 16 1200.0000000000 1953.8726687610 55 100 6307.2909090909 False False 6755 7059 6280 7220 6286 6148 5158 5355 7117 6313 5850 6337 4940 6894 5717 6965 5368 6376 7364 4747 7004 7067 6927 6382 7222 6647 7205 6805 6793 6216 5866 6638 7306 6085 6456 6393 6585 5571 6572 6284 7032 6762 7075 6116 6572 5919 5589 5494 4426 4768 6499 6592 6230 6309 5245 7312 1236.1000000000 127 7312 33 26 1235.4600000000 1237.2300000000 1.7700000000 108 13102 1.0000000000 1 1 1236.1000000000 100.0000000000 26 100 68.1923076923 False False 75 86 62 52 69 72 68 72 62 57 61 57 74 78 74 60 51 72 68 71 80 88 58 57 87 62 7313 1253.0400000000 127 7313 51 47 1252.2500000000 1253.6900000000 1.4400000000 114 4368 15.0000000000 1 1 1253.0400000000 100.0000000000 47 100 229.4255319148 False False 174 128 300 238 200 185 325 173 107 290 292 219 194 137 247 232 357 296 328 118 362 222 244 324 220 224 345 255 169 304 185 68 300 216 359 272 281 74 366 106 170 176 171 320 252 105 153 7314 1259.4400000000 127 7314 66 55 1259.0000000000 1260.0400000000 1.0400000000 118 10055 1.0000000000 1 1 1259.4400000000 100.0000000000 55 100 153.5818181818 False False 129 195 133 201 177 108 108 132 183 154 143 175 119 143 180 137 147 180 157 94 168 133 139 166 159 192 142 173 170 168 136 165 155 183 189 87 102 170 165 189 147 204 177 162 172 135 152 137 87 168 136 144 144 188 148 7315 1296.2800000000 127 7315 43 42 1295.7300000000 1296.8000000000 1.0700000000 130 2013 3.0000000000 1 1 1296.2800000000 100.0000000000 42 100 1183.5952380952 False False 803 752 4777 360 446 1263 2973 690 354 722 318 5658 98 6191 997 1042 489 1851 753 135 616 405 2577 149 637 114 541 1180 2026 236 156 175 621 327 947 523 3067 3060 643 348 159 532 7316 1299.9400000000 127 7316 9 9 1299.5500000000 1300.1600000000 0.6100000000 132 7525 1.0000000000 1 1 1299.9400000000 100.0000000000 9 100 100.0000000000 False False 85 136 148 55 90 117 106 87 76 7317 1319.4000000000 127 7317 55 45 1318.8400000000 1320.1900000000 1.3500000000 140 5994 1.0000000000 1 1 1319.4000000000 100.0000000000 45 100 111.4222222222 False False 114 132 70 95 142 64 62 84 124 84 74 134 112 121 111 163 89 61 131 102 152 110 121 114 95 99 79 123 147 87 140 121 131 150 79 131 132 120 175 140 109 74 116 112 88 7318 1345.1000000000 127 7318 53 50 1344.7800000000 1345.4800000000 0.7000000000 153 3508 0.4000000000 3 10 1345.0800000000 755.2054514110 50 100 454.1000000000 False False 185 337 172 483 442 483 409 393 446 801 373 59 462 396 635 740 445 71 171 370 364 363 976 407 661 379 462 395 575 418 451 216 512 174 927 518 559 452 505 326 873 467 888 298 380 246 341 526 723 450 7319 1350.2500000000 127 7319 49 39 1349.3500000000 1351.0000000000 1.6500000000 154 4220 0.5454545454 10 11 1350.1100000000 167.4624394928 39 100 97.3846153846 False False 64 72 111 107 174 55 59 65 62 112 83 255 277 74 96 100 66 72 80 80 78 111 80 55 65 81 86 85 61 82 73 97 84 102 208 161 81 63 81 7320 1354.7900000000 127 7320 27 23 1354.2500000000 1355.1700000000 0.9200000000 155 9695 0.6666666666 2 3 1354.7900000000 108.9843044198 23 100 68.6521739130 False False 68 63 53 59 58 85 61 60 82 58 61 75 52 70 58 88 58 61 63 70 153 66 57 7321 1390.0800000000 127 7321 33 26 1389.4200000000 1390.5700000000 1.1500000000 171 11263 1.0000000000 1 1 1390.0800000000 100.0000000000 26 100 73.0384615384 False False 100 74 59 57 76 90 56 100 71 66 78 64 77 67 85 55 56 100 60 58 88 56 73 61 65 107 7322 1405.7200000000 127 7322 52 48 1405.2900000000 1406.1700000000 0.8800000000 180 4951 3.0000000000 1 1 1405.7200000000 100.0000000000 48 100 164.9791666666 False False 113 217 114 159 176 140 224 211 110 117 216 154 204 74 108 290 163 250 231 172 88 304 126 163 207 232 115 296 198 184 119 133 83 75 143 148 183 162 74 242 74 160 213 84 194 112 181 183 7323 1411.0300000000 127 7323 10 9 1410.7100000000 1411.4400000000 0.7300000000 182 8093 1.0000000000 1 1 1411.0300000000 100.0000000000 9 100 75.0000000000 False False 61 67 80 60 113 88 78 56 72 7324 1418.4400000000 127 7324 69 50 1417.7800000000 1419.3700000000 1.5900000000 187 6593 1.0000000000 1 1 1418.4400000000 100.0000000000 50 100 97.9800000000 False False 99 92 113 89 117 101 108 97 86 109 51 78 127 92 106 128 81 91 105 106 78 116 103 57 80 82 108 59 122 94 78 94 79 112 113 114 66 103 91 105 100 83 125 111 117 120 123 107 84 99 7325 1428.3100000000 127 7325 16 14 1427.8600000000 1429.0400000000 1.1800000000 192 5232 1.0000000000 1 1 1428.3100000000 100.0000000000 14 100 65.2142857142 False False 68 78 73 63 65 68 70 65 62 57 55 55 64 70 7326 1442.3000000000 127 7326 26 24 1441.1800000000 1442.5900000000 1.4100000000 196 14621 1.0000000000 1 1 1442.3000000000 100.0000000000 24 100 70.9583333333 False False 84 67 58 76 61 60 73 62 61 66 56 89 62 65 77 87 94 70 87 59 75 79 71 64 7327 1447.4800000000 127 7327 15 12 1446.7400000000 1448.0000000000 1.2600000000 198 13007 1.0000000000 1 1 1447.4800000000 100.0000000000 12 100 65.6666666666 False False 74 63 62 64 59 59 67 74 62 70 71 63 7328 1455.4000000000 127 7328 57 54 1454.9700000000 1455.8700000000 0.9000000000 202 4799 2.0000000000 2 3 1455.3800000000 101.7670837361 54 100 181.5925925925 False False 176 235 264 175 175 207 252 158 185 107 198 89 168 212 181 179 225 155 71 205 200 194 192 204 185 106 191 182 206 155 228 184 197 120 212 185 252 212 176 143 215 183 217 61 169 146 102 209 201 239 217 178 158 170 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 7329 1462.9200000000 127 7329 48 48 1462.4800000000 1463.3000000000 0.8200000000 206 1008 0.8933333333 64 75 1462.9400000000 272.1613429322 48 100 754.1875000000 False False 474 946 758 671 801 847 746 861 591 963 971 652 685 661 746 1443 535 849 960 1337 838 1332 741 632 683 1029 760 635 575 582 678 344 628 542 572 683 658 730 693 1163 534 665 810 453 990 588 521 645 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 7330 1475.7500000000 127 7330 49 49 1475.3500000000 1476.4800000000 1.1300000000 211 619 0.8965517241 85 87 1475.7400000000 126.8010324684 49 100 541.5918367346 False False 191 372 284 450 472 466 271 253 453 1690 385 95 287 336 704 1861 449 247 339 237 361 1846 327 765 494 330 175 696 331 411 116 457 102 1561 632 390 298 427 217 1416 337 1162 326 437 230 387 562 1495 408 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- Alkane M000535 101 n- C15H32 InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3 629-62-9 ChEBI:28897 C08388 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- A150001 101 C15H32 629-62-9 True False False 1 7331 1500.0000000000 127 7331 55 55 1499.8900000000 1500.1900000000 0.3000000000 221 4644 0.9545454545 10 22 1500.0000000000 1823.1131188835 55 100 7721.3818181818 False False 7653 8354 8263 8272 7489 7686 7526 5261 7939 6337 7494 8725 5374 8165 6394 8726 8588 7541 9174 8661 7074 7901 7621 7620 8304 9058 8444 8747 8609 6748 6978 8163 8232 7693 7311 7996 8401 8267 8307 7259 7775 7835 7974 8248 7729 5951 7025 6076 7619 8343 7497 7817 8003 7864 6565 7332 1521.9200000000 127 7332 56 47 1521.1200000000 1522.4200000000 1.3000000000 232 6004 1.0000000000 1 1 1521.9200000000 100.0000000000 47 100 159.2127659574 False False 104 156 83 203 151 174 144 135 137 224 163 131 138 220 316 136 53 109 103 231 105 234 98 158 100 198 116 132 73 208 257 136 196 139 197 141 241 174 59 243 177 206 98 151 185 241 109 7333 1527.7000000000 127 7333 51 41 1526.5500000000 1528.3200000000 1.7700000000 234 4178 1.6666666666 3 3 1527.5500000000 100.0000000000 41 100 170.2439024390 False False 88 133 248 170 118 130 198 288 98 152 259 362 71 137 77 231 202 229 120 168 82 226 74 251 80 190 56 75 201 245 135 177 102 289 186 176 105 175 213 331 132 7334 1543.1100000000 127 7334 61 48 1542.3100000000 1544.0900000000 1.7800000000 244 13555 1.0000000000 1 1 1543.1100000000 100.0000000000 48 100 98.1666666666 False False 95 150 105 93 107 106 87 100 80 80 132 75 94 59 94 120 155 108 77 67 156 81 95 80 76 64 114 116 75 83 89 65 143 88 68 84 98 71 146 139 114 76 71 118 112 109 102 95 7335 1552.6500000000 127 7335 53 48 1552.3800000000 1553.2300000000 0.8500000000 248 3984 2.5000000000 1 2 1552.6400000000 348.5136574827 48 100 205.4166666666 False False 271 456 232 209 208 174 267 223 149 168 244 220 212 181 128 233 393 248 281 276 178 258 122 252 189 210 127 263 143 239 172 173 122 108 162 237 176 204 136 249 105 238 245 178 202 168 106 125 7336 1570.4600000000 127 7336 48 48 1570.1600000000 1570.9000000000 0.7400000000 256 98 4.0000000000 1 1 1570.4600000000 100.0000000000 48 100 523.8125000000 False False 161 571 370 446 322 501 632 664 294 353 393 502 700 468 537 1086 270 1264 928 601 365 895 506 315 671 657 473 1240 545 362 503 347 571 344 389 585 413 606 335 749 372 494 547 193 432 403 337 431 7337 1583.3200000000 127 7337 36 33 1582.3700000000 1584.0100000000 1.6400000000 262 2569 7.0000000000 1 1 1583.3200000000 100.0000000000 33 100 257.3333333333 False False 280 514 80 230 432 85 384 131 98 172 368 390 603 347 348 72 418 392 126 222 121 396 56 59 107 135 287 168 505 260 439 211 56 7338 1599.4000000000 127 7338 68 47 1598.8400000000 1600.0800000000 1.2400000000 272 8061 1.0000000000 1 1 1599.4000000000 100.0000000000 47 100 121.0212765957 False False 79 130 178 117 86 146 81 86 113 148 136 125 115 152 101 137 146 94 100 151 98 155 155 120 81 114 133 157 112 116 97 99 139 143 98 155 100 133 151 77 124 106 87 134 119 140 124 7339 1612.3000000000 127 7339 46 44 1611.5900000000 1612.7200000000 1.1300000000 276 345 0.2592592592 1 27 1612.3000000000 381.3029488857 44 100 174.3863636363 False False 87 201 149 208 239 192 110 139 206 161 382 112 122 357 106 90 57 223 298 85 188 186 106 144 209 113 92 222 500 179 121 150 164 152 99 117 153 328 221 60 147 285 95 118 7340 1616.6400000000 127 7340 47 40 1616.2500000000 1617.2400000000 0.9900000000 277 5215 1.0000000000 1 1 1616.6400000000 100.0000000000 40 100 106.2500000000 False False 127 180 118 131 112 113 91 81 59 65 104 106 78 114 131 132 129 141 70 115 75 97 121 145 79 126 65 146 87 150 115 113 69 125 95 75 88 100 69 113 7341 1631.5500000000 127 7341 47 40 1631.0600000000 1632.5800000000 1.5200000000 284 3051 0.3846153846 3 13 1631.4900000000 398.3393662189 40 100 164.1750000000 False False 105 197 121 175 136 299 133 275 222 72 190 99 101 174 207 164 58 52 169 109 110 145 199 135 71 56 233 130 150 81 169 62 223 218 318 391 179 209 185 245 7342 1644.8800000000 127 7342 54 48 1644.4600000000 1645.4800000000 1.0200000000 289 849 20.0000000000 1 1 1644.8800000000 100.0000000000 48 100 330.5416666666 False False 398 503 323 223 382 356 521 282 175 151 387 330 318 196 100 456 554 533 511 649 145 285 200 412 259 493 179 379 218 490 400 384 97 109 229 449 216 488 118 459 54 498 367 415 609 250 111 205 7343 1665.0600000000 127 7343 50 47 1664.4200000000 1665.3500000000 0.9300000000 296 2442 44.0000000000 1 1 1665.0600000000 100.0000000000 47 100 291.5957446808 False False 77 150 618 305 259 410 237 234 237 304 317 214 416 313 369 438 158 183 152 308 322 181 440 477 257 267 410 82 173 78 419 71 555 394 268 289 345 259 258 209 299 432 322 247 445 327 180 7344 1681.3000000000 127 7344 35 30 1680.5600000000 1681.8500000000 1.2900000000 304 1763 3.0000000000 1 1 1681.3000000000 100.0000000000 30 100 75.1000000000 False False 73 138 73 96 61 91 66 54 68 92 84 73 69 82 61 69 67 78 76 58 73 74 73 74 82 67 76 66 63 76 7345 1690.2800000000 127 7345 15 12 1689.5300000000 1690.5900000000 1.0600000000 309 8687 1.0000000000 1 1 1690.2800000000 100.0000000000 12 100 65.4166666666 False False 67 61 69 52 66 63 64 60 56 75 90 62 7346 1698.7000000000 127 7346 64 50 1697.9100000000 1699.4700000000 1.5600000000 315 7411 1.0000000000 1 2 1698.8800000000 196.6884530623 50 100 107.7600000000 False False 194 274 121 88 83 99 91 59 114 83 63 116 70 112 61 108 71 201 110 89 125 105 82 74 119 123 110 102 98 70 101 121 187 111 122 72 112 113 145 84 90 67 71 89 98 125 125 132 134 74 7347 1707.7800000000 127 7347 53 53 1707.5300000000 1708.0100000000 0.4800000000 319 6030 1.0000000000 1 1 1707.7800000000 100.0000000000 53 100 496.4339622641 False False 550 503 529 575 568 465 453 397 341 372 461 598 260 611 644 590 592 585 494 476 523 578 479 99 617 490 584 367 508 501 585 441 507 598 210 502 547 332 459 598 606 314 588 615 411 479 544 522 512 435 614 569 513 7348 1716.0300000000 127 7348 25 23 1715.5200000000 1716.6300000000 1.1100000000 322 15292 1.0000000000 1 1 1716.0300000000 100.0000000000 23 100 76.9565217391 False False 93 64 94 90 109 74 68 68 62 59 71 87 78 77 101 55 97 70 55 59 104 84 51 7349 1720.5200000000 127 7349 47 45 1719.8500000000 1721.2500000000 1.4000000000 324 3140 7.0000000000 1 1 1720.5200000000 100.0000000000 45 100 133.9555555555 False False 156 91 197 123 150 155 154 209 131 185 172 91 109 62 61 147 154 126 311 87 74 264 179 128 153 263 91 144 130 137 54 160 68 141 129 138 73 103 66 90 128 166 120 63 95 7350 1725.3300000000 127 7350 15 12 1724.7300000000 1725.9900000000 1.2600000000 327 1321 0.1612903225 19 31 1725.2700000000 126.2356828859 12 100 94.3333333333 False False 167 92 120 104 63 127 60 99 75 82 76 67 7351 1736.8500000000 127 7351 54 36 1736.1100000000 1737.7000000000 1.5900000000 331 2596 0.4000000000 3 10 1736.9700000000 160.0077937931 36 100 88.6388888888 False False 78 165 119 99 64 87 92 87 86 91 109 100 104 69 93 91 112 80 71 87 94 64 89 75 80 85 71 94 65 74 86 90 112 72 84 72 7352 1745.4900000000 127 7352 51 48 1744.8300000000 1745.9200000000 1.0900000000 333 2238 4.0000000000 1 1 1745.4900000000 100.0000000000 48 100 226.1458333333 False False 281 279 222 197 263 278 52 325 201 104 301 304 232 199 175 93 201 228 255 582 149 183 210 413 270 151 226 325 175 226 269 237 149 329 213 227 221 286 187 217 169 185 177 73 222 259 186 149 7353 1752.6600000000 127 7353 64 49 1751.7900000000 1753.2700000000 1.4800000000 335 4708 0.6666666666 2 3 1752.6600000000 123.3797125323 49 100 97.7551020408 False False 145 322 120 82 97 82 91 84 91 71 115 74 76 74 89 63 102 73 224 72 85 246 68 91 76 99 69 85 80 102 68 132 86 172 72 59 58 65 79 83 96 78 95 77 148 68 80 62 64 7354 1756.7100000000 127 7354 45 34 1756.0500000000 1757.1900000000 1.1400000000 337 6545 1.0000000000 1 1 1756.7100000000 100.0000000000 34 100 90.9705882352 False False 80 99 67 79 91 87 121 83 88 111 107 70 74 128 133 143 68 61 99 78 106 123 107 112 107 73 66 66 85 87 63 55 92 84 7355 1765.3000000000 127 7355 25 20 1764.7500000000 1765.7700000000 1.0200000000 339 4774 1.0000000000 1 1 1765.3000000000 100.0000000000 20 100 88.9500000000 False False 74 68 86 78 181 130 106 74 76 63 61 82 104 69 103 77 57 82 89 119 7356 1774.7900000000 127 7356 36 23 1774.1300000000 1775.8900000000 1.7600000000 340 14565 1.0000000000 1 1 1774.7900000000 100.0000000000 23 100 79.9130434782 False False 70 87 73 91 57 106 57 80 126 86 71 84 90 68 87 56 76 77 86 74 107 66 63 7357 1789.5200000000 127 7357 49 39 1788.9200000000 1790.2600000000 1.3400000000 345 12906 1.0000000000 1 1 1789.5200000000 100.0000000000 39 100 92.0256410256 False False 74 89 87 74 76 83 83 106 89 112 119 97 70 85 68 145 84 88 84 122 80 86 90 112 101 131 98 76 69 101 97 94 117 76 77 84 113 77 75 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- Alkane M000539 101 n- C18H38 InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 593-45-3 ChEBI:32926 C19641 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- A180008 101 C18H38 593-45-3 True False False 1 7358 1800.0000000000 127 7358 55 55 1799.8800000000 1800.0700000000 0.1900000000 347 5030 1.0000000000 7 23 1800.0000000000 1264.0455844268 55 100 17059.8000000000 False False 17610 18375 17443 19573 15570 16761 16672 12246 18554 15485 15577 16694 11314 17771 15677 18654 18751 17437 18087 18601 17436 18602 17768 17471 18198 18059 19172 19286 18441 15278 14766 18621 18720 17747 16477 17532 19019 17266 17943 17110 18398 18349 18042 16076 17624 14416 13872 13049 17305 17152 17439 16792 17593 16477 13941 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 7359 1811.6000000000 127 7359 48 48 1811.3300000000 1812.4300000000 1.1000000000 348 162 0.9237288135 49 118 1811.6000000000 1222.3788597739 48 100 9615.7291666666 False False 9252 9161 9520 8395 9053 8520 9107 9379 10524 12235 9324 8485 9282 8853 15056 8994 9059 9165 9299 9389 12606 9566 11427 9189 8491 8507 8783 9227 8516 9042 8475 9413 12315 9333 9061 9147 8966 9530 12786 9344 10616 8435 9143 9239 9309 9966 10560 8511 7360 1815.5200000000 127 7360 41 40 1813.8500000000 1816.7600000000 2.9100000000 348 163 0.8461538461 19 39 1815.5500000000 904.6301936686 40 100 6805.4500000000 False False 8027 1293 7896 8003 6409 5978 8031 8883 58 7702 6043 8246 3214 9333 8602 9568 9066 9357 9052 8892 7851 6853 7993 3022 8961 1613 7289 5960 7918 3788 3052 7432 2849 8186 8737 7253 7957 7936 8118 5797 7361 1839.7700000000 127 7361 48 48 1839.2900000000 1840.3700000000 1.0800000000 358 1936 37.0000000000 1 1 1839.7700000000 100.0000000000 48 100 676.3958333333 False False 499 1089 641 581 774 861 735 723 301 487 1039 747 915 789 545 758 746 662 786 586 471 816 875 1159 536 649 656 823 638 705 696 423 530 632 647 872 826 559 341 761 358 745 865 185 734 761 389 551 7362 1848.4500000000 127 7362 55 47 1847.6400000000 1848.9900000000 1.3500000000 362 2178 14.0000000000 1 1 1848.4500000000 100.0000000000 47 100 280.7446808510 False False 390 942 436 144 153 196 89 228 104 332 160 78 284 308 231 202 1752 351 183 171 440 170 213 239 144 146 277 353 426 105 360 427 148 179 182 192 129 336 191 245 220 149 300 184 215 263 228 7363 1854.6000000000 127 7363 46 35 1853.7900000000 1855.5600000000 1.7700000000 365 2319 0.6666666666 1 3 1854.6000000000 176.5864758320 35 100 104.1142857142 False False 84 180 148 115 101 113 95 149 122 91 59 104 102 96 73 139 87 93 92 132 70 95 98 113 112 87 98 107 109 75 101 125 112 98 69 7364 1857.8100000000 127 7364 27 27 1857.4300000000 1858.2000000000 0.7700000000 365 13520 1.0000000000 1 1 1857.8100000000 100.0000000000 27 100 190.6296296296 False False 150 329 276 67 96 264 103 161 75 1169 136 301 57 102 105 168 204 183 293 87 144 101 113 135 74 146 108 7365 1866.2000000000 127 7365 62 42 1864.8500000000 1867.1600000000 2.3100000000 370 12355 1.0000000000 1 1 1866.2000000000 100.0000000000 42 100 105.8809523809 False False 100 78 91 144 115 102 60 109 112 149 93 126 152 135 92 55 95 84 127 106 115 99 163 87 117 70 98 109 89 126 91 71 115 123 86 88 99 88 131 116 159 82 7366 1874.8200000000 127 7366 53 48 1874.3300000000 1875.3100000000 0.9800000000 372 753 3.0000000000 3 4 1874.7600000000 107.1650258185 48 100 404.1250000000 False False 619 1241 562 238 195 269 236 342 135 307 263 208 329 320 312 366 2055 1178 239 252 435 308 252 512 222 265 339 967 138 547 232 530 460 208 248 328 242 267 395 276 249 317 231 542 275 323 355 269 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane Alkane M000543 101 n- C19H40 InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 ChEBI:32927 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane A190001 101 C19H40 True False False 1 7367 1900.0000000000 127 7367 55 55 1899.8700000000 1900.1500000000 0.2800000000 382 5279 1.0000000000 7 34 1900.0000000000 1427.3390291276 55 100 19998.3272727273 False False 21805 21681 19829 22203 18375 20083 19346 13240 21515 17171 18510 20429 12703 21904 18216 21326 21150 19759 20686 20723 20042 21672 21606 20636 21217 22194 22071 21600 20833 17110 18216 21998 22176 20765 19178 20997 23152 20628 19945 19281 21855 21519 21452 19408 20702 17154 16745 14641 19830 19583 21384 21022 21265 20043 17334 7368 1908.7200000000 127 7368 17 17 1908.1300000000 1909.3100000000 1.1800000000 385 6053 1.0000000000 1 2 1908.7000000000 100.0000000000 17 100 88.1176470588 False False 217 61 80 84 94 121 80 61 58 65 90 70 74 99 84 75 85 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 7369 1916.2700000000 127 7369 19 19 1915.5100000000 1916.7000000000 1.1900000000 387 2723 0.2093023255 17 86 1916.2800000000 627.4421536585 19 100 512.8947368421 False False 1056 2241 533 266 81 62 928 59 310 327 275 347 68 874 1147 145 195 735 96 7370 1929.7200000000 127 7370 57 47 1929.1300000000 1930.4700000000 1.3400000000 391 5089 1.0000000000 1 1 1929.7200000000 100.0000000000 47 100 214.8085106382 False False 144 274 138 175 183 211 210 158 138 312 221 157 236 273 254 232 181 160 207 299 279 236 263 272 184 165 212 213 236 219 238 99 213 209 277 230 256 152 237 186 250 187 268 192 248 188 224 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 7371 1939.9000000000 127 7371 48 48 1939.2500000000 1940.4500000000 1.2000000000 397 1378 0.7956204379 57 137 1939.9200000000 1301.5193665318 48 100 6474.4166666666 False False 7787 10283 6415 5056 6168 5919 8449 9397 3374 2329 6902 6507 9160 4803 2166 11273 6488 10461 10682 11987 2287 11458 3893 7322 7487 10021 4198 10988 4901 6532 4936 6786 1956 4496 5454 7809 4780 9056 1985 10274 1610 5887 6668 6693 6967 4108 1592 5022 7372 1946.2200000000 127 7372 19 16 1945.6700000000 1946.7500000000 1.0800000000 399 394 0.2978723404 20 47 1946.0800000000 567.3681576651 16 100 330.3125000000 False False 563 1260 345 81 101 95 85 507 130 204 121 442 498 102 668 83 7373 1953.0900000000 127 7373 17 15 1952.4900000000 1953.7600000000 1.2700000000 400 6287 1.0000000000 2 2 1953.6600000000 100.0000000000 15 100 73.2666666666 False False 84 75 64 98 81 100 57 57 71 65 73 63 63 72 76 7374 1962.0400000000 127 7374 63 47 1961.2000000000 1963.1600000000 1.9600000000 403 10542 1.0000000000 1 1 1962.0400000000 100.0000000000 47 100 147.3617021276 False False 253 407 427 86 98 109 128 254 112 182 152 134 153 66 101 262 182 119 113 185 261 93 201 87 154 73 168 108 160 116 153 136 113 88 110 103 114 125 139 103 102 80 173 116 121 120 86 7375 1977.1600000000 127 7375 62 48 1976.2400000000 1977.9900000000 1.7500000000 407 127 0.4000000000 2 10 1977.1200000000 131.8788304080 48 100 135.4166666666 False False 91 184 136 108 125 127 139 131 95 180 140 113 169 118 177 194 118 150 130 63 179 182 181 172 114 122 189 158 124 108 115 77 121 144 124 164 138 96 135 170 64 148 163 141 124 144 116 99 7376 1986.5900000000 127 7376 55 41 1986.0400000000 1987.7100000000 1.6700000000 411 720 7.0000000000 1 1 1986.5900000000 100.0000000000 41 100 137.5609756097 False False 134 304 153 89 127 105 149 161 57 126 105 157 72 213 113 204 205 227 233 71 138 148 197 113 209 77 141 126 131 83 65 163 86 124 163 122 117 123 118 90 101 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 7377 1997.4400000000 127 7377 47 47 1996.9400000000 1997.8800000000 0.9400000000 413 453 0.8606557377 56 122 1997.3900000000 499.2200941129 47 100 2151.7021276595 False False 3882 5632 1372 1818 1758 2571 2607 785 1598 3026 2102 2179 1499 1929 2514 4620 2661 2169 525 2098 3570 1742 2919 1455 2030 1742 3004 2116 2350 1692 2108 1906 1247 1675 1851 1700 1702 1930 2534 911 1673 2441 3140 2058 1651 1481 1157 7378 2044.2600000000 127 7378 24 18 2043.1700000000 2044.9400000000 1.7700000000 429 3730 0.6666666666 6 9 2044.2700000000 113.3417707813 18 100 74.5000000000 False False 59 87 67 83 53 67 68 222 73 68 59 57 63 58 64 69 58 66 7379 2070.8200000000 127 7379 49 48 2070.3800000000 2071.1500000000 0.7700000000 438 2804 0.8369565217 66 92 2070.8100000000 214.8760460226 48 100 486.4166666666 False False 456 896 503 504 558 471 527 500 393 474 513 449 558 499 317 657 487 541 560 676 345 571 521 563 394 553 502 619 529 335 478 470 307 419 457 530 425 480 336 621 296 497 494 424 473 382 348 440 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 7380 2078.5600000000 127 7380 48 48 2077.9400000000 2079.0200000000 1.0800000000 441 3994 0.8066298342 52 181 2078.5000000000 1934.8640941289 48 100 7288.5625000000 False False 3960 8496 3803 7256 6951 7638 9129 8138 6943 6573 6895 8227 9041 7768 5232 10519 3774 9592 9428 10568 6211 9750 7059 8468 9556 8806 7251 11122 7304 4900 7191 3761 5377 6359 8339 8683 8136 7466 5473 9724 3948 7549 7216 3735 6960 7306 4582 7688 7381 2089.6800000000 127 7381 62 48 2088.7800000000 2090.2400000000 1.4600000000 445 927 3.0000000000 1 1 2089.6800000000 100.0000000000 48 100 173.1041666666 False False 319 443 180 157 116 171 172 198 80 186 228 131 174 177 180 157 388 156 188 112 146 186 169 187 159 139 187 167 134 172 158 235 154 76 165 151 150 147 173 182 121 159 164 119 162 139 145 150 7382 2130.2300000000 127 7382 49 48 2129.8600000000 2130.5200000000 0.6600000000 456 9825 1.0000000000 1 1 2130.2300000000 100.0000000000 48 100 215.5833333333 False False 252 219 206 209 202 217 233 205 191 182 234 210 254 238 197 234 235 223 217 274 207 249 221 210 203 226 240 232 216 199 210 207 177 200 212 208 217 238 200 228 156 212 210 203 218 197 191 229 7383 2136.7800000000 127 7383 48 48 2136.2400000000 2137.4700000000 1.2300000000 457 1624 0.9180327868 46 61 2136.8000000000 227.0950923879 48 100 10679.3333333333 False False 10934 6828 10840 10937 11094 11476 10460 11554 11382 10594 10932 11396 9988 11215 11871 9523 10012 10290 10885 9224 10880 10488 11799 10292 11110 10410 10724 10829 10685 10260 11488 11472 10640 11407 11143 11493 11494 11289 10736 9354 8108 10325 10238 10018 11880 10946 10143 11522 7384 2138.2600000000 127 7384 7 7 2137.9600000000 2138.5500000000 0.5900000000 458 4914 2.0000000000 1 1 2138.2600000000 100.0000000000 7 100 8298.5714285714 False False 7479 9949 6399 9061 8341 9676 7185 7385 2151.5000000000 127 7385 41 31 2150.6200000000 2152.4600000000 1.8400000000 462 4613 1.0000000000 1 1 2151.5000000000 100.0000000000 31 100 77.0322580645 False False 71 124 86 57 63 65 76 57 76 64 66 78 79 108 65 91 111 107 69 57 89 68 72 66 76 95 69 101 59 66 57 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 7386 2200.0000000000 127 7386 55 55 2199.8500000000 2200.1800000000 0.3300000000 475 2785 0.9333333333 7 45 2200.0000000000 4095.5929588003 55 100 23136.6000000000 False False 24618 21786 23758 25163 22382 24402 22863 15293 24502 21036 22144 23835 14105 25949 20748 25594 26124 22827 23961 23398 22042 24201 24207 25094 24303 24676 25876 26193 24185 19995 20747 26078 26093 25127 21329 24426 26910 25040 24117 22909 24588 26200 24018 22872 22058 19032 18931 16405 23708 23260 23014 22015 25363 23829 19184 7387 2216.3000000000 127 7387 30 25 2215.4300000000 2217.0500000000 1.6200000000 477 5479 0.6666666666 1 3 2216.3000000000 120.6096579525 25 100 76.6400000000 False False 74 90 67 73 62 76 85 69 76 62 87 77 73 90 96 89 106 64 71 68 75 75 56 76 79 7388 2243.2200000000 127 7388 48 48 2242.7100000000 2244.0100000000 1.3000000000 483 3391 71.0000000000 1 1 2243.2200000000 100.0000000000 48 100 733.2708333333 False False 689 1322 746 730 708 724 828 937 569 890 751 663 696 697 928 927 910 667 845 771 790 951 751 655 509 725 773 606 685 630 692 553 763 738 730 782 688 688 672 941 490 512 663 539 770 748 573 582 7389 2262.4400000000 127 7389 7 7 2261.9600000000 2262.9500000000 0.9900000000 490 10387 1.0000000000 1 1 2262.4400000000 100.0000000000 7 100 69.7142857142 False False 70 68 92 71 63 64 60 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 7390 2278.2100000000 127 7390 50 49 2277.5900000000 2278.7600000000 1.1700000000 492 1494 0.8173913043 25 115 2278.2100000000 2548.6571119302 49 100 15361.3673469388 False False 13614 15314 15450 16357 16888 15151 16913 16186 15127 15290 17749 15856 17025 15543 13838 17183 16131 17146 17362 16607 14159 18102 16228 18599 15144 17579 16340 17113 15931 11781 16676 14090 13135 15902 15552 16654 16221 16331 13357 16871 10489 63 16256 16621 11705 16019 16358 13085 15616 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 7391 2283.8500000000 127 7391 47 47 2283.2900000000 2284.3900000000 1.1000000000 493 2494 0.6338028169 57 71 2283.7700000000 212.2052621629 47 100 645.7659574468 False False 525 558 569 657 719 842 689 602 706 752 651 712 552 586 885 697 814 800 972 549 786 675 814 520 748 692 730 673 401 653 485 534 655 602 575 716 622 558 774 375 684 713 447 666 298 512 606 7392 2293.5900000000 127 7392 53 42 2292.9300000000 2294.5500000000 1.6200000000 499 5700 1.0000000000 1 1 2293.5900000000 100.0000000000 42 100 113.9285714285 False False 86 172 88 79 88 114 148 111 107 119 128 122 122 137 100 138 107 165 84 126 92 144 128 100 118 164 101 86 133 130 112 127 96 95 135 64 107 115 101 97 94 105 7393 2320.3000000000 127 7393 13 12 2320.0200000000 2320.9800000000 0.9600000000 504 14779 1.0000000000 1 1 2320.3000000000 100.0000000000 12 100 73.6666666666 False False 77 87 64 54 66 69 63 61 77 100 89 77 7394 2326.5400000000 127 7394 44 39 2325.6100000000 2327.2800000000 1.6700000000 505 30 8.0000000000 1 1 2326.5400000000 100.0000000000 39 100 193.4615384615 False False 250 121 60 91 207 72 501 326 193 100 602 66 321 308 71 93 434 63 90 161 162 130 441 88 230 211 132 493 78 88 77 80 74 155 228 72 134 468 74 7395 2351.9600000000 127 7395 52 48 2351.5000000000 2352.7200000000 1.2200000000 514 3652 2.5000000000 3 4 2351.8400000000 384.8646911723 48 100 245.6250000000 False False 387 867 640 148 222 194 235 215 196 160 258 168 196 158 147 228 628 255 244 247 218 269 254 322 145 200 209 277 159 312 200 406 187 151 168 195 205 172 180 233 146 224 162 335 135 245 128 160 7396 2400.9000000000 127 7396 62 40 2399.8200000000 2402.2900000000 2.4700000000 525 11426 1.0000000000 1 1 2400.9000000000 100.0000000000 40 100 87.0000000000 False False 132 86 85 92 102 99 77 72 109 81 70 80 89 213 121 92 57 96 63 74 73 103 69 126 80 83 86 60 113 62 86 59 99 56 61 69 78 93 57 77 7397 2548.1200000000 127 7397 26 20 2547.5900000000 2549.4600000000 1.8700000000 555 10036 1.0000000000 1 1 2548.1200000000 100.0000000000 20 100 68.8500000000 False False 82 54 54 56 60 67 70 83 66 70 87 60 74 70 92 88 55 55 57 77 7398 2564.7500000000 127 7398 61 47 2563.8000000000 2565.9100000000 2.1100000000 559 8614 1.0000000000 1 1 2564.7500000000 100.0000000000 47 100 99.3617021276 False False 135 152 125 96 101 99 74 112 54 84 118 63 116 70 93 83 129 126 104 114 94 100 86 118 63 103 93 123 95 126 67 109 86 129 64 77 113 85 118 91 110 89 128 75 104 100 76 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 7399 2616.6200000000 127 7399 48 48 2615.9800000000 2617.0900000000 1.1100000000 569 1103 0.9310344827 42 87 2616.6300000000 1248.3972574547 48 100 9054.4375000000 False False 9234 8156 8995 8325 9550 8466 8335 8855 9923 11376 8224 89 9528 9122 9490 11801 8680 9058 8939 8653 9207 10952 9110 10377 8617 8042 8396 9689 9020 10232 8594 8748 9491 10712 9567 8262 8980 8356 8923 11109 8520 8181 9035 9127 9877 9206 10982 8502 7400 2620.2100000000 127 7400 27 26 2619.1600000000 2620.8700000000 1.7100000000 569 1108 0.7272727272 7 11 2619.6600000000 431.9078384031 26 100 5487.0769230769 False False 2314 1885 5233 2664 6858 9506 6238 5397 5468 10038 1138 8901 7582 5385 7177 3412 8837 5548 2124 2025 9177 3991 4791 4056 9340 3579 7401 2621.6300000000 127 7401 17 17 2621.3400000000 2622.7600000000 1.4200000000 569 1257 32.0000000000 1 1 2621.6300000000 100.0000000000 17 100 7484.7058823529 False False 5554 7615 7483 7658 6769 7678 7333 8369 7895 8473 5889 7881 7150 7869 8432 7564 7628 7402 2657.2500000000 127 7402 57 47 2656.2300000000 2658.2200000000 1.9900000000 580 3406 4.0000000000 5 5 2657.2400000000 100.0000000000 47 100 147.2553191489 False False 175 229 142 105 156 153 188 152 95 96 165 141 130 109 176 137 210 184 138 195 121 162 126 144 114 157 119 168 102 215 216 179 124 100 89 174 88 167 100 157 133 129 147 248 129 142 95 7403 2667.9200000000 127 7403 51 32 2666.4800000000 2668.8700000000 2.3900000000 584 12151 1.0000000000 1 1 2667.9200000000 100.0000000000 32 100 95.4375000000 False False 99 80 126 101 201 63 65 70 51 100 166 51 102 123 85 105 64 59 64 75 64 86 127 79 80 83 113 152 134 104 124 58 7404 2684.2500000000 127 7404 15 14 2683.8400000000 2685.0000000000 1.1600000000 588 7390 1.0000000000 1 2 2684.6000000000 100.0000000000 14 100 67.5714285714 False False 62 77 63 53 62 61 70 79 71 82 56 55 84 71 7405 2697.7100000000 127 7405 37 29 2696.0700000000 2698.4200000000 2.3500000000 593 9412 1.0000000000 1 1 2697.7100000000 100.0000000000 29 100 85.6551724137 False False 60 94 57 121 59 67 76 101 81 103 111 62 108 69 79 83 109 126 71 72 68 79 72 112 121 95 51 99 78 7406 2719.9100000000 127 7406 63 48 2718.9400000000 2720.7600000000 1.8200000000 598 992 3.5000000000 2 2 2719.8600000000 100.5709686363 48 100 150.7083333333 False False 130 219 84 148 161 229 173 192 163 159 165 154 159 176 84 219 88 171 154 202 131 165 149 227 229 139 152 176 150 144 107 63 111 119 127 173 164 104 118 191 89 153 137 68 178 168 110 162 7407 2731.3000000000 127 7407 53 38 2730.4500000000 2732.3700000000 1.9200000000 600 2464 0.1250000000 9 32 2731.2900000000 228.3162300202 38 100 120.3947368421 False False 110 203 118 76 101 109 106 140 162 121 170 72 69 149 137 180 174 127 197 61 83 151 77 96 98 135 127 119 87 58 143 100 124 161 91 138 99 106 7408 2786.4300000000 127 7408 53 42 2785.2700000000 2787.5000000000 2.2300000000 615 14836 1.0000000000 1 1 2786.4300000000 100.0000000000 42 100 81.9047619047 False False 88 84 88 69 62 76 115 64 62 84 95 53 122 75 56 79 74 72 83 73 77 99 94 137 65 56 78 68 83 116 81 68 85 99 78 106 63 71 65 109 86 82 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- Alkane M000563 101 n- C28H58 InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 630-02-4 ChEBI:32943 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- A280001 101 C28H58 630-02-4 True False False 1 7409 2800.0000000000 127 7409 55 55 2799.8200000000 2800.4300000000 0.6100000000 617 4134 0.8214285714 6 28 2800.0000000000 953.7805544231 55 100 9665.7636363636 False False 10935 8508 11769 10471 7910 10287 8930 5626 11462 10886 9022 8229 5370 11884 7171 10711 11616 8795 11676 8551 8522 11060 10068 9003 11700 11025 10441 10360 11958 8094 7832 10456 10399 9376 8834 9659 11184 10542 10732 9291 10208 11517 11878 8779 8324 10336 7040 6252 8660 8745 8499 11017 11262 10742 8013 7410 2817.4400000000 127 7410 18 16 2816.8000000000 2818.3000000000 1.5000000000 620 3286 0.1666666666 13 18 2817.4400000000 134.5299971703 16 100 96.8750000000 False False 74 59 143 127 75 98 97 74 70 146 78 51 129 85 70 174 7411 2876.0100000000 127 7411 70 47 2874.4500000000 2877.9600000000 3.5100000000 639 11566 1.0000000000 1 1 2876.0100000000 100.0000000000 47 100 146.3829787234 False False 83 116 183 112 136 146 125 341 132 113 103 75 138 100 398 62 86 82 163 92 195 139 107 229 106 112 123 127 109 131 134 128 289 95 97 155 261 132 94 431 92 70 75 225 172 172 94 7412 3071.7600000000 127 7412 45 36 3071.0800000000 3073.2000000000 2.1200000000 670 2140 2.0000000000 1 1 3071.7600000000 100.0000000000 36 100 86.9722222222 False False 70 185 101 94 69 104 60 78 93 65 56 60 165 102 66 106 66 93 60 129 56 74 80 76 73 106 105 105 58 82 115 78 61 78 68 94 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- Alkane M000567 101 n- C32H66 InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3 544-85-4 ChEBI:36020 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- A320001 101 C32H66 544-85-4 True False False 1 7413 3200.0000000000 127 7413 55 55 3199.5700000000 3200.5200000000 0.9500000000 712 5153 0.7500000000 6 16 3200.0000000000 293.7674245680 55 100 2552.2000000000 False False 3015 1427 4257 2441 1490 3738 1753 804 3948 4184 1606 1398 938 2911 1066 2937 3119 1395 3640 1453 1265 3741 3484 1718 4569 2796 2522 2513 4314 1385 1526 3197 3348 1532 1630 3042 2555 3056 5087 1535 3048 3235 4906 1837 1290 3787 1145 925 1312 1569 1227 4539 3603 4013 1600 7414 3323.8600000000 127 7414 56 46 3322.7200000000 3324.8600000000 2.1400000000 754 2909 1.0000000000 1 2 3323.7700000000 115.3497135020 46 100 155.4782608695 False False 162 250 208 118 119 157 169 277 78 121 151 134 128 110 236 124 195 215 167 288 98 176 99 185 61 107 131 107 101 92 172 134 203 114 158 181 296 119 123 130 115 94 294 177 191 87 7415 3600.0000000000 127 7415 67 55 3598.8500000000 3600.9400000000 2.0900000000 805 4434 1.0000000000 1 1 3600.0000000000 100.0000000000 55 100 287.3090909090 False False 332 222 443 284 243 343 163 124 401 474 294 214 147 235 159 262 320 213 420 134 229 350 331 256 394 289 176 344 440 217 229 275 263 150 200 290 325 206 518 238 345 312 502 269 117 443 225 276 155 264 230 444 377 484 212 7416 958.2000000000 128 7416 26 26 957.5600000000 958.8000000000 1.2400000000 3 10460 1.0000000000 1 2 958.1800000000 786.5752005107 26 100 3717.1153846153 False False 3087 82 5807 943 2920 1489 3535 3551 8495 3564 4150 3826 4426 5856 5757 6457 1963 859 5319 3852 5202 2614 53 3420 3544 5874 7417 960.1700000000 128 7417 23 23 959.4100000000 961.1000000000 1.6900000000 3 13042 1.0000000000 1 1 960.1700000000 100.0000000000 23 100 2358.0000000000 False False 780 3704 601 1509 4703 652 4958 477 130 2705 4621 1006 4405 2177 1013 5059 5690 3722 2202 323 515 1954 1328 7418 965.4700000000 128 7418 14 12 964.9800000000 965.6500000000 0.6700000000 7 11699 1.0000000000 1 1 965.4700000000 100.0000000000 12 100 69.0833333333 False False 73 69 86 87 76 59 60 63 55 59 59 83 7419 970.9700000000 128 7419 23 19 970.2500000000 971.5700000000 1.3200000000 8 10912 1.0000000000 1 1 970.9700000000 100.0000000000 19 100 67.0000000000 False False 68 66 55 109 78 68 66 83 67 60 56 62 51 61 76 69 66 52 60 7420 975.3800000000 128 7420 46 45 974.2400000000 977.1100000000 2.8700000000 9 9517 1.0000000000 1 1 975.3800000000 100.0000000000 45 100 178.9333333333 False False 251 65 225 313 111 188 88 197 174 184 202 202 68 96 262 303 160 282 225 295 219 279 186 141 273 206 247 127 63 64 78 239 113 198 250 159 191 242 112 59 55 223 176 113 148 7421 982.2100000000 128 7421 31 23 981.5800000000 983.3500000000 1.7700000000 9 8073 1.0000000000 1 1 982.2100000000 100.0000000000 23 100 80.7391304347 False False 70 66 100 77 101 109 81 84 103 75 61 63 84 77 99 68 104 75 64 109 55 62 70 7422 986.6700000000 128 7422 27 25 986.0300000000 987.1700000000 1.1400000000 11 6576 1.0000000000 1 1 986.6700000000 100.0000000000 25 100 70.2000000000 False False 68 66 59 71 65 93 70 62 92 58 81 66 66 67 56 94 57 72 90 65 70 54 80 71 62 7423 999.7700000000 128 7423 15 14 999.1900000000 1000.5800000000 1.3900000000 17 14956 1.0000000000 1 1 999.7700000000 100.0000000000 14 100 71.3571428571 False False 60 67 63 52 99 100 72 75 60 68 61 72 70 80 7424 1004.0400000000 128 7424 20 18 1003.4600000000 1004.4400000000 0.9800000000 19 13642 1.0000000000 1 1 1004.0400000000 100.0000000000 18 100 71.7777777777 False False 81 66 57 120 75 56 65 59 69 71 81 63 83 61 99 60 60 66 7425 1006.0300000000 128 7425 50 41 1004.8000000000 1007.3900000000 2.5900000000 20 13591 1.0000000000 1 1 1006.0300000000 100.0000000000 41 100 168.1707317073 False False 114 187 362 94 492 125 65 59 407 185 146 235 168 89 186 145 266 134 118 70 230 79 164 68 104 57 469 170 337 125 74 89 75 244 70 68 156 159 172 235 103 7426 1009.4000000000 128 7426 13 12 1008.9800000000 1009.8200000000 0.8400000000 21 12263 1.0000000000 1 1 1009.4000000000 100.0000000000 12 100 182.9166666666 False False 179 278 240 332 56 161 227 151 87 170 144 170 7427 1020.0000000000 128 7427 18 14 1019.4300000000 1020.6800000000 1.2500000000 25 11542 1.0000000000 1 1 1020.0000000000 100.0000000000 14 100 65.8571428571 False False 67 77 68 61 78 63 63 65 70 63 66 54 70 57 7428 1060.7200000000 128 7428 10 9 1060.4800000000 1061.1900000000 0.7100000000 39 10150 1.0000000000 1 1 1060.7200000000 100.0000000000 9 100 200.5555555555 False False 196 200 188 238 218 71 278 170 246 7429 1084.8000000000 128 7429 8 8 1084.5000000000 1085.1200000000 0.6200000000 48 8748 1.0000000000 1 1 1084.8000000000 100.0000000000 8 100 186.1250000000 False False 155 103 56 860 98 90 63 64 7430 1087.1900000000 128 7430 48 48 1086.3300000000 1088.3300000000 2.0000000000 48 7281 1.0000000000 1 1 1087.1900000000 100.0000000000 48 100 452.6875000000 False False 228 885 511 212 210 840 569 167 607 409 680 71 523 1089 359 335 654 489 222 693 287 274 254 501 224 513 158 323 355 271 1068 536 1314 340 399 296 418 86 311 370 627 674 495 219 311 500 311 541 7431 1091.0000000000 128 7431 35 34 1090.2400000000 1092.1200000000 1.8800000000 50 4399 1.0000000000 1 2 1090.9700000000 142.5332103074 34 100 221.8235294117 False False 114 301 244 171 285 62 123 269 406 117 393 165 104 253 186 208 324 315 271 266 227 182 236 308 179 245 154 366 231 84 136 160 167 290 7432 1095.8100000000 128 7432 55 55 1095.4300000000 1096.5800000000 1.1500000000 52 12561 1.0000000000 2 2 1095.8200000000 100.0000000000 55 100 307.5090909090 False False 305 178 238 348 299 244 285 372 268 399 327 335 338 279 375 312 211 306 353 217 453 283 299 318 345 333 312 317 290 280 299 320 295 344 317 305 292 296 307 332 322 338 314 311 302 355 303 372 246 210 308 297 320 305 284 7433 1104.2300000000 128 7433 19 14 1103.8700000000 1104.8100000000 0.9400000000 56 4487 1.3333333333 2 3 1104.1700000000 100.0000000000 14 100 114.8571428571 False False 216 106 78 150 214 158 108 79 58 81 145 66 79 70 7434 1131.5400000000 128 7434 46 39 1130.7100000000 1132.6400000000 1.9300000000 70 1863 0.5000000000 1 4 1131.7800000000 220.4572537240 39 100 148.2820512820 False False 65 198 238 145 110 496 153 83 174 108 157 313 89 242 71 69 87 102 262 98 86 173 301 56 152 65 58 55 107 64 178 121 133 210 315 83 68 93 205 7435 1146.4100000000 128 7435 34 27 1145.9500000000 1147.3600000000 1.4100000000 72 7367 0.6666666666 2 3 1146.4100000000 100.7566852389 27 100 74.8148148148 False False 72 156 89 60 61 83 58 73 74 54 88 61 110 56 102 70 65 59 57 73 73 91 81 56 71 61 66 7436 1166.9300000000 128 7436 51 40 1165.9600000000 1168.5600000000 2.6000000000 80 9551 1.0000000000 1 1 1166.9300000000 100.0000000000 40 100 105.5750000000 False False 84 99 80 83 106 99 101 125 94 108 142 94 117 121 111 97 101 73 120 116 119 95 100 83 94 116 120 95 102 110 119 123 109 111 122 87 111 134 121 81 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline 9605bd7c-d569-4828-ad7f-6ed100146953 Proline (1TMS) A117006 101 C8H17NO2Si True False False 1 7437 1178.5700000000 128 7437 40 40 1178.1000000000 1179.6000000000 1.5000000000 86 3774 0.8275862068 26 29 1178.6000000000 110.8125023453 40 100 806.3250000000 False False 1397 777 666 730 303 513 1210 183 635 356 392 226 914 1712 1969 1286 2412 1681 195 966 768 1089 167 1569 266 900 533 975 149 353 1045 425 1245 1190 376 370 1243 604 189 274 7438 1189.8600000000 128 7438 26 17 1188.5700000000 1190.5000000000 1.9300000000 89 6603 1.0000000000 1 1 1189.8600000000 100.0000000000 17 100 105.2941176470 False False 163 105 72 107 86 115 71 157 152 68 93 104 121 174 72 70 60 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane Alkane M000424 101 n- C12H26 InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 112-40-3 ChEBI:28817 C08374 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane A120001 101 C12H26 112-40-3 True False False 1 7439 1199.9400000000 128 7439 55 55 1199.7100000000 1200.1600000000 0.4500000000 93 4641 0.9375000000 15 16 1200.0000000000 185.7605920308 55 100 603.8909090909 False False 699 675 495 653 601 534 490 568 644 623 568 624 537 645 579 669 419 616 725 384 697 689 629 661 651 620 753 566 708 630 509 652 715 617 647 607 633 465 644 603 706 647 658 631 651 563 522 582 398 411 662 675 554 640 470 1b39571b-0ae8-4a9a-ae80-4b898d11a981 Valine Acid (Amino) M000030 101 L- C5H11NO2 InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 72-18-4 ChEBI:16414 C00183 valine c3f371a7-0c27-4fe9-90d7-53f8e8bf963f Valine (2TMS) A122001 101 C11H27NO2Si2 15984-93-7 True False False 1 7440 1207.4800000000 128 7440 37 26 1206.7300000000 1208.7700000000 2.0400000000 95 7065 0.4000000000 1 5 1207.3000000000 232.1686369135 26 100 159.9230769230 False False 89 64 461 207 213 74 118 73 337 283 263 79 63 127 70 175 272 240 66 242 196 113 71 66 57 139 7441 1225.5600000000 128 7441 20 15 1225.1700000000 1226.2600000000 1.0900000000 104 12302 1.0000000000 1 1 1225.5600000000 100.0000000000 15 100 155.2666666666 False False 151 156 237 79 70 257 251 63 81 161 192 203 257 57 114 7442 1231.0600000000 128 7442 19 14 1230.1300000000 1231.4100000000 1.2800000000 107 10944 1.0000000000 1 2 1231.0100000000 104.9164870406 14 100 101.0000000000 False False 122 92 96 63 150 134 81 92 125 112 107 115 53 72 7443 1241.4300000000 128 7443 19 16 1240.7100000000 1242.0400000000 1.3300000000 110 3527 1.0000000000 1 2 1241.5800000000 273.3096614489 16 100 192.6875000000 False False 202 224 206 81 66 60 444 330 116 138 147 313 310 332 52 62 7444 1253.0600000000 128 7444 46 46 1252.7400000000 1253.5900000000 0.8500000000 114 4352 0.9122807017 45 57 1253.0500000000 293.6850915042 46 100 714.4347826086 False False 548 393 950 741 649 647 977 528 321 854 868 598 677 434 724 762 1082 855 1001 349 1038 602 819 946 825 818 1181 729 497 851 585 907 713 1013 818 834 254 1081 245 539 524 480 924 785 406 492 7445 1259.5500000000 128 7445 56 55 1259.0400000000 1259.9900000000 0.9500000000 118 7351 1.0000000000 1 1 1259.5500000000 100.0000000000 55 100 345.0909090909 False False 301 334 347 425 326 324 322 280 370 308 378 377 271 317 327 341 334 364 420 313 330 325 358 329 454 384 262 412 388 336 309 293 327 346 359 372 379 436 418 359 369 376 339 385 343 277 297 253 361 347 311 335 354 350 328 7446 1272.9000000000 128 7446 63 46 1271.9900000000 1273.6000000000 1.6100000000 121 5713 1.0000000000 1 1 1272.9000000000 100.0000000000 46 100 115.9347826086 False False 62 113 113 121 106 118 133 120 65 123 86 88 104 188 139 112 192 97 131 172 137 121 130 65 154 149 109 113 80 102 81 153 164 115 108 88 117 140 108 88 117 59 91 101 143 117 7447 1277.7000000000 128 7447 50 39 1276.9000000000 1278.8500000000 1.9500000000 125 14350 1.0000000000 1 1 1277.7000000000 100.0000000000 39 100 73.0769230769 False False 84 69 51 62 80 101 61 68 71 68 74 98 72 61 89 121 96 61 62 84 76 60 60 78 69 57 56 59 76 55 96 70 62 68 65 99 70 53 88 7448 1286.1300000000 128 7448 16 16 1285.8100000000 1286.6800000000 0.8700000000 127 4305 0.7142857142 4 7 1285.9700000000 187.5059033689 16 100 148.1875000000 False False 79 342 102 154 76 76 197 180 198 67 97 158 188 212 191 54 7449 1289.9700000000 128 7449 53 49 1289.5400000000 1290.7300000000 1.1900000000 128 3946 0.8571428571 28 28 1289.9600000000 100.0000000000 49 100 240.5714285714 False False 229 432 144 309 246 206 211 61 277 180 203 244 302 166 260 256 186 256 343 294 287 209 350 299 266 240 227 267 313 325 185 217 163 143 245 284 297 287 219 233 360 154 149 164 141 270 260 227 202 7450 1296.3000000000 128 7450 46 43 1295.4900000000 1296.9100000000 1.4200000000 130 1996 0.5714285714 3 7 1296.3000000000 468.6665814572 43 100 1045.9069767441 False False 771 430 4525 378 328 1147 2612 728 311 751 304 5082 130 4877 929 1156 534 1895 53 702 157 614 314 2024 158 743 114 477 1015 1691 214 123 212 589 259 793 516 3072 2422 677 447 150 550 3b685b85-c1f3-4e32-9dbc-3854162a8de1 Maleic acid Acid (Dicarboxylic) M000076 101 Z- C4H4O4 InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1- 110-16-7 CHEBI:18300 C01384 maleate 46281168-46da-4ea3-abd6-4fc3ee6997b2 Maleic acid (2TMS) A133003 101 C10H20O4Si2 23508-82-9 True False False 1 7451 1300.2300000000 128 7451 37 26 1299.4400000000 1300.8100000000 1.3700000000 132 4593 0.3750000000 5 8 1299.9700000000 204.9157945888 26 100 107.0000000000 False False 85 90 57 166 77 93 188 104 73 195 77 116 66 130 60 175 103 80 69 77 173 152 83 100 127 66 7452 1309.2500000000 128 7452 51 48 1308.8300000000 1309.6700000000 0.8400000000 136 1813 2.3333333333 1 3 1309.2200000000 113.1758091048 48 100 214.3541666666 False False 166 282 180 194 115 165 151 194 231 469 132 203 143 207 408 156 277 199 157 190 557 152 287 250 119 123 264 173 183 119 145 130 387 204 207 109 188 135 460 167 340 125 123 189 164 186 383 201 7453 1345.0500000000 128 7453 48 47 1344.8300000000 1345.5900000000 0.7600000000 153 3517 2.0000000000 1 1 1345.0500000000 100.0000000000 47 100 216.1914893617 False False 131 88 236 206 235 219 193 223 374 176 227 193 304 347 158 62 144 128 144 428 185 297 179 226 191 271 182 225 93 249 120 409 232 261 235 203 119 382 209 339 125 158 77 171 255 333 219 7454 1350.0500000000 128 7454 53 49 1349.5200000000 1350.6200000000 1.1000000000 154 4246 13.0000000000 1 1 1350.0500000000 100.0000000000 49 100 385.2448979591 False False 188 325 567 177 221 601 874 61 273 299 101 643 329 1551 174 59 1475 221 308 364 684 96 306 204 360 279 568 224 274 171 288 567 338 485 252 174 259 234 524 77 243 101 81 1173 1033 235 308 241 287 7455 1354.7400000000 128 7455 21 19 1354.4100000000 1355.3900000000 0.9800000000 155 13673 1.0000000000 2 2 1354.7400000000 100.0000000000 19 100 106.1578947368 False False 146 220 198 65 272 71 63 78 64 64 94 92 65 61 61 180 53 70 100 7456 1364.6600000000 128 7456 18 13 1364.1600000000 1365.1200000000 0.9600000000 159 7213 0.1818181818 2 11 1364.7700000000 192.1318938003 13 100 155.1538461538 False False 197 78 67 355 452 70 106 76 90 83 75 193 175 3dd2e9ad-db9a-460e-8a6b-c01b0f67ac4e Threonine Acid (Amino) M000016 101 L- C4H9NO3 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 72-19-5 ChEBI:16857 C00188 threonine e449a211-33fc-45f4-b4f4-03cde1d4f4bf Threonine (3TMS) A140001 101 C13H33NO3Si3 64569-35-3 True False False 1 7457 1375.3300000000 128 7457 48 48 1375.0700000000 1375.5700000000 0.5000000000 163 3864 0.6153846153 4 13 1375.3200000000 428.3859594724 48 100 1520.8541666666 False False 580 1164 3180 795 1027 2294 3219 798 1034 657 2097 1440 5279 840 457 5911 761 913 1410 2307 658 845 936 1694 933 2136 649 877 945 952 2120 1281 2773 927 793 889 1009 1484 542 757 734 4562 3920 908 882 962 433 1237 7458 1390.2600000000 128 7458 45 39 1389.5200000000 1390.7600000000 1.2400000000 171 10121 1.0000000000 1 1 1390.2600000000 100.0000000000 39 100 90.5128205128 False False 137 75 80 74 77 69 88 76 77 133 100 98 73 71 130 138 125 123 68 88 108 68 73 65 55 113 91 82 87 81 119 94 62 72 62 85 91 136 86 7459 1397.3300000000 128 7459 8 8 1397.1300000000 1397.4500000000 0.3200000000 176 3572 1.0000000000 2 2 1397.3400000000 100.0000000000 8 100 587.6250000000 False False 100 110 4009 93 73 114 136 66 7460 1408.8800000000 128 7460 65 53 1408.4800000000 1409.4300000000 0.9500000000 181 7259 1.0000000000 1 1 1408.8800000000 100.0000000000 53 100 118.3018867924 False False 148 118 111 91 143 103 137 154 129 151 112 62 135 77 143 96 136 105 119 196 112 121 111 111 71 101 93 128 125 126 77 87 94 107 106 146 163 90 100 122 101 141 144 162 66 157 139 140 148 88 119 88 120 7461 1418.3300000000 128 7461 51 50 1418.0800000000 1418.6400000000 0.5600000000 187 1825 1.5000000000 2 2 1418.3800000000 100.0000000000 50 100 327.9400000000 False False 391 443 420 206 276 346 498 403 285 312 218 405 297 523 265 433 152 444 540 397 419 328 427 68 238 153 328 244 394 176 371 139 442 211 495 316 195 125 301 212 371 248 412 476 403 455 454 283 190 269 7462 1421.2300000000 128 7462 44 44 1420.9400000000 1421.6000000000 0.6600000000 188 3464 2.0000000000 1 1 1421.2300000000 100.0000000000 44 100 540.4545454545 False False 78 58 67 654 339 386 311 598 1774 325 373 133 785 1750 110 91 61 81 79 2152 396 944 186 279 143 749 73 669 57 610 632 425 817 306 580 1593 412 1126 192 125 352 712 1920 277 7463 1428.3800000000 128 7463 64 49 1427.6600000000 1429.1400000000 1.4800000000 192 13122 1.0000000000 1 1 1428.3800000000 100.0000000000 49 100 87.7551020408 False False 86 93 62 109 94 121 110 89 100 65 81 89 87 83 108 72 84 62 91 66 83 99 82 84 108 79 80 59 109 77 91 89 104 114 95 80 96 89 81 61 79 78 89 96 89 97 78 93 89 7464 1439.1200000000 128 7464 35 33 1438.5000000000 1439.3100000000 0.8100000000 195 11607 1.0000000000 1 1 1439.1200000000 100.0000000000 33 100 200.1212121212 False False 86 202 1509 58 79 174 236 64 133 68 210 60 244 195 118 127 72 263 104 83 57 96 195 276 373 130 68 72 480 256 339 85 92 7465 1442.2100000000 128 7465 10 10 1442.1100000000 1442.5100000000 0.4000000000 196 10844 1.0000000000 1 1 1442.2100000000 100.0000000000 10 100 70.5000000000 False False 71 55 72 59 70 86 63 88 78 63 7466 1454.0900000000 128 7466 109 55 1452.7400000000 1455.5600000000 2.8200000000 201 9617 1.0000000000 1 1 1454.0900000000 100.0000000000 55 100 233.9636363636 False False 167 384 954 205 139 219 167 326 122 240 213 245 347 248 428 143 154 172 238 257 445 133 221 173 287 293 214 176 138 117 252 224 176 143 210 187 418 196 168 208 115 199 171 312 161 323 124 413 166 191 174 178 180 229 185 7467 1462.9400000000 128 7467 48 48 1462.6400000000 1463.3400000000 0.7000000000 206 1081 2.0000000000 1 1 1462.9400000000 100.0000000000 48 100 504.7500000000 False False 245 874 522 447 495 561 436 552 365 604 676 529 583 443 517 685 420 663 624 538 613 875 430 444 421 611 372 541 420 345 389 268 527 460 396 537 431 484 532 762 292 570 572 392 491 465 414 395 7468 1471.3300000000 128 7468 55 52 1470.9100000000 1471.7400000000 0.8300000000 210 6534 1.0000000000 1 1 1471.3300000000 100.0000000000 52 100 274.8846153846 False False 243 395 190 307 258 253 263 258 99 156 407 302 80 258 358 255 405 299 85 307 318 309 163 388 379 385 339 311 201 283 351 288 259 258 252 372 215 311 328 330 254 327 305 64 180 224 379 162 329 349 246 257 7469 1475.8200000000 128 7469 49 48 1475.2500000000 1476.5400000000 1.2900000000 211 632 18.5000000000 1 2 1475.7800000000 100.0000000000 48 100 422.7708333333 False False 125 277 192 314 330 349 99 111 368 1396 237 63 208 233 538 1532 303 168 246 136 261 1626 258 644 343 220 145 513 214 278 323 53 1296 538 350 202 293 132 1321 227 967 242 284 164 282 422 1176 294 7470 1500.6700000000 128 7470 55 55 1499.7300000000 1501.2800000000 1.5500000000 221 13646 1.0000000000 1 1 1500.6700000000 100.0000000000 55 100 2888.5818181818 False False 1204 2060 12740 1874 1738 3720 5583 547 1412 695 2204 869 579 4728 758 1636 7976 1266 943 17255 722 1651 936 1649 2851 939 1164 2388 3147 2463 3850 1737 1385 970 1362 3782 2073 6701 1263 961 2791 1857 2046 810 1625 554 1353 638 16584 10690 1211 1356 2827 754 1995 a4b5fb11-a4b6-4d75-9860-2acf670700b9 Aspartic acid Acid (Amino) M000033 101 L- C4H7NO4 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 56-84-8 ChEBI:17053 C00049 aspartate 04c8aa50-98ba-4f4d-910e-5ce8cce70527 Aspartic acid (3TMS) A152002 101 C13H31NO4Si3 55268-53-6 True False False 1 7471 1508.1000000000 128 7471 40 36 1507.3900000000 1508.5900000000 1.2000000000 226 3608 0.6000000000 24 25 1508.0400000000 107.2940618061 36 100 240.3611111111 False False 271 220 107 276 343 131 161 233 129 433 120 572 55 96 108 76 272 112 184 176 197 274 81 1170 205 64 248 221 124 128 258 577 414 105 352 160 7472 1514.9200000000 128 7472 54 46 1514.4400000000 1515.5200000000 1.0800000000 229 10983 1.0000000000 1 1 1514.9200000000 100.0000000000 46 100 253.1956521739 False False 64 155 395 236 187 371 453 170 213 299 170 624 165 68 630 290 80 200 334 71 87 215 261 339 236 212 175 75 131 400 257 583 244 105 324 264 246 154 118 529 525 77 165 446 73 231 7473 1521.9900000000 128 7473 50 48 1521.3700000000 1522.2900000000 0.9200000000 232 9792 1.0000000000 1 1 1521.9900000000 100.0000000000 48 100 570.6875000000 False False 482 1529 338 842 501 583 799 712 220 337 658 538 717 499 364 921 459 708 567 376 635 454 663 498 578 524 841 461 373 621 691 472 378 551 774 572 660 376 762 84 317 771 591 636 627 455 427 451 7474 1527.6000000000 128 7474 48 48 1527.2200000000 1528.2600000000 1.0400000000 234 8851 1.0000000000 1 1 1527.6000000000 100.0000000000 48 100 707.1875000000 False False 302 323 191 1063 885 575 209 492 1050 1534 515 590 67 1254 2006 126 196 258 572 397 1429 754 1240 545 705 312 1109 264 1185 288 778 171 421 1209 1347 464 1002 398 1663 768 770 257 204 267 654 916 1705 515 7475 1530.9900000000 128 7475 37 37 1530.6300000000 1531.3000000000 0.6700000000 235 7551 1.0000000000 1 1 1530.9900000000 100.0000000000 37 100 374.4054054054 False False 333 1342 300 247 157 210 580 382 334 299 563 691 471 731 334 349 64 435 188 351 117 813 112 301 198 558 113 75 431 111 421 458 455 383 504 246 196 7476 1537.8800000000 128 7476 45 35 1537.1300000000 1538.7100000000 1.5800000000 240 5765 1.0000000000 1 1 1537.8800000000 100.0000000000 35 100 118.7714285714 False False 113 213 60 81 112 157 118 76 141 89 245 268 84 85 162 73 116 62 138 112 125 81 103 160 88 100 74 87 101 78 226 159 78 127 65 7477 1552.7300000000 128 7477 38 29 1552.0700000000 1553.6000000000 1.5300000000 248 3965 0.2727272727 10 11 1552.6700000000 122.2253757389 29 100 77.8275862068 False False 58 131 91 68 65 75 70 69 66 72 59 85 122 84 81 78 64 67 104 72 74 58 76 84 63 69 88 98 66 7478 1569.9900000000 128 7478 64 47 1569.3400000000 1570.6500000000 1.3100000000 256 13060 1.0000000000 1 1 1569.9900000000 100.0000000000 47 100 191.8510638297 False False 116 186 143 183 151 215 161 210 109 214 128 137 257 195 227 327 147 294 274 165 268 259 156 196 167 209 202 325 160 175 225 138 175 126 223 201 168 179 188 226 133 227 171 177 155 185 164 7479 1574.3100000000 128 7479 43 29 1573.5400000000 1575.7300000000 2.1900000000 257 11870 1.0000000000 1 1 1574.3100000000 100.0000000000 29 100 78.6896551724 False False 66 127 94 93 80 76 89 96 81 82 63 84 74 71 68 62 84 70 90 87 66 68 55 78 73 76 81 67 81 7480 1583.5100000000 128 7480 35 31 1582.7000000000 1583.8400000000 1.1400000000 262 2562 1.4444444444 3 9 1583.5000000000 333.9878098481 31 100 429.7741935483 False False 469 840 74 408 550 655 127 128 209 591 753 995 695 562 91 580 710 155 450 155 699 72 153 192 392 188 841 437 733 352 67 7481 1599.3100000000 128 7481 52 50 1598.7000000000 1599.5900000000 0.8900000000 272 3911 6.0000000000 1 2 1599.3600000000 389.2381754092 50 100 1143.6800000000 False False 834 1280 1825 1135 1147 1090 832 65 975 1748 1267 66 1198 971 693 1084 1594 883 972 926 843 1099 1296 1303 1447 1299 996 1021 1181 931 1809 918 1249 1014 899 1279 1773 1180 1611 803 1795 1254 917 1479 935 1289 1124 1178 1700 977 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 7482 1612.2500000000 128 7482 48 48 1612.0000000000 1612.6300000000 0.6300000000 276 342 0.8461538461 2 52 1612.2600000000 10287.8655872653 48 100 27154.7291666667 False False 5885 15340 32633 23435 13529 35385 39631 26004 20092 20968 35072 28658 61075 19128 19183 61737 18442 14857 13266 34944 39657 16953 32757 29893 16996 27890 34690 16842 12771 7872 35653 9834 83611 33835 15487 27214 24335 24443 13427 16421 31873 53516 47368 6526 22631 42130 18538 21000 7483 1644.9800000000 128 7483 37 28 1644.0300000000 1645.8500000000 1.8200000000 289 818 0.2727272727 4 11 1644.8600000000 121.0368431939 28 100 96.6071428571 False False 84 99 103 63 89 87 71 83 118 126 94 100 142 65 88 96 100 105 81 88 56 64 122 83 163 92 123 120 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 7484 1665.0100000000 128 7484 48 48 1664.4700000000 1665.4700000000 1.0000000000 296 2415 0.8000000000 22 60 1665.0100000000 834.0267167144 48 100 2170.4583333333 False False 529 1151 4624 2430 1592 2785 1825 1754 1730 2121 2461 1784 3204 2336 2731 3217 1195 1439 1209 2177 3132 1491 3719 3744 1815 1680 3097 902 1238 728 3688 532 4570 3158 1976 2055 2346 1779 1683 1607 2280 3139 2388 305 1796 3417 2519 1104 7485 1693.1400000000 128 7485 64 41 1692.2500000000 1694.1100000000 1.8600000000 310 14486 1.0000000000 1 1 1693.1400000000 100.0000000000 41 100 100.6585365853 False False 73 138 128 110 124 97 87 144 88 95 77 119 115 135 88 96 102 112 140 83 129 120 90 99 72 79 101 106 59 97 63 98 60 78 115 121 113 78 105 72 121 7486 1698.9200000000 128 7486 63 47 1698.3400000000 1699.4900000000 1.1500000000 315 12396 1.0000000000 1 1 1698.9200000000 100.0000000000 47 100 100.3617021276 False False 108 185 255 85 68 100 116 70 83 79 90 130 73 103 87 220 93 67 94 134 82 83 99 100 82 103 86 66 98 121 157 113 83 78 75 104 93 77 60 71 56 101 77 107 122 117 66 7487 1704.9900000000 128 7487 49 44 1704.5100000000 1705.6600000000 1.1500000000 318 11195 1.0000000000 1 2 1705.0100000000 103.6371131847 44 100 151.3636363636 False False 189 147 169 134 128 144 198 201 155 201 175 103 121 105 149 137 139 433 80 128 211 184 118 180 183 126 109 250 162 97 278 114 88 100 192 75 94 87 130 123 164 136 114 109 7488 1707.9400000000 128 7488 27 26 1707.2900000000 1708.3400000000 1.0500000000 319 9656 1.0000000000 1 1 1707.9400000000 100.0000000000 26 100 106.5769230769 False False 156 113 111 109 115 104 103 85 80 97 72 155 99 92 64 132 120 118 156 120 95 120 90 87 72 106 7489 1720.6200000000 128 7489 49 47 1720.2200000000 1721.0700000000 0.8500000000 324 3123 2.0000000000 1 1 1720.6200000000 100.0000000000 47 100 286.2553191489 False False 248 157 287 317 334 279 275 381 308 144 376 353 125 305 270 107 130 364 279 620 246 221 313 531 407 225 381 480 220 293 357 253 115 462 206 287 319 357 185 248 188 113 178 378 338 245 249 7490 1743.8500000000 128 7490 48 48 1743.5400000000 1744.4600000000 0.9200000000 333 6186 1.0000000000 1 2 1743.8800000000 173.5392692847 48 100 907.3333333333 False False 2152 5203 2911 696 828 627 740 536 302 536 747 572 627 841 493 742 2888 682 520 809 483 735 731 1073 459 572 668 638 572 1231 784 1678 569 839 508 481 498 452 319 671 349 806 840 1868 713 626 421 516 7491 1752.9300000000 128 7491 10 8 1752.5600000000 1753.1500000000 0.5900000000 335 5772 1.0000000000 1 1 1752.9300000000 100.0000000000 8 100 78.3750000000 False False 61 123 79 94 55 79 75 61 7492 1756.6800000000 128 7492 44 26 1756.0300000000 1757.7300000000 1.7000000000 337 15129 1.0000000000 1 1 1756.6800000000 100.0000000000 26 100 83.7307692307 False False 80 105 99 79 67 68 72 61 75 105 71 103 119 81 88 76 115 110 78 85 68 80 73 75 69 75 7493 1765.4000000000 128 7493 50 48 1764.8500000000 1765.7100000000 0.8600000000 339 3701 2.0000000000 1 1 1765.4000000000 100.0000000000 48 100 822.8958333333 False False 268 389 420 996 521 1116 497 483 803 1005 842 798 737 746 2024 739 451 391 451 498 1581 419 1574 1173 489 419 1348 360 547 209 1652 261 1884 1400 818 772 1263 606 1147 443 724 895 530 187 689 1903 1467 564 7494 1775.1000000000 128 7494 53 42 1774.1100000000 1775.8700000000 1.7600000000 340 11873 1.0000000000 1 1 1775.1000000000 100.0000000000 42 100 127.6428571428 False False 207 59 218 120 69 67 171 268 54 70 202 103 119 151 103 102 243 171 74 83 65 111 121 121 191 135 126 68 149 210 130 121 102 106 117 143 86 125 61 119 162 138 7495 1783.6200000000 128 7495 13 11 1783.3700000000 1784.1100000000 0.7400000000 342 10371 1.0000000000 1 1 1783.6200000000 100.0000000000 11 100 69.3636363636 False False 83 53 80 64 63 61 79 63 69 76 72 7496 1789.4700000000 128 7496 55 36 1788.9800000000 1790.5000000000 1.5200000000 345 9129 1.0000000000 1 1 1789.4700000000 100.0000000000 36 100 85.1388888888 False False 61 89 102 79 77 88 70 85 57 84 98 82 56 90 89 113 90 68 74 83 78 106 80 120 71 87 101 88 82 114 62 94 85 93 89 80 7497 1800.0000000000 128 7497 55 55 1799.7000000000 1800.2700000000 0.5700000000 347 5036 6.0000000000 1 1 1800.0000000000 100.0000000000 55 100 1577.5454545454 False False 1596 1515 883 1873 1354 1494 1649 1255 1776 1572 1326 1383 1332 1697 1590 1756 1853 1540 1393 1829 1703 1218 1746 1739 1754 1470 1903 1687 1564 1428 1442 1735 1688 1645 1544 1733 1777 1534 1713 1625 1850 1667 1867 1268 1624 1556 1300 1368 1745 1623 1575 1524 1599 1563 1322 7498 1803.4400000000 128 7498 34 33 1803.0900000000 1804.1600000000 1.0700000000 347 6554 1.0000000000 1 1 1803.4400000000 100.0000000000 33 100 368.0606060606 False False 235 1261 4333 208 154 67 103 296 164 79 280 110 1735 56 133 187 156 116 298 118 110 98 154 378 186 88 58 234 95 113 331 120 92 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 7499 1811.6200000000 128 7499 48 48 1811.2800000000 1812.4900000000 1.2100000000 348 162 0.9237288135 83 118 1811.6000000000 326.7447285786 48 100 2568.8750000000 False False 2579 2459 2597 2287 2445 2325 2437 2453 2627 3263 2557 2276 2482 2635 3747 2439 2624 2500 2520 2439 3363 2527 2931 2477 2334 2251 2201 2487 2428 2364 2306 2595 3337 2485 2444 2410 2255 2584 3290 2459 2636 2265 2448 2449 2568 2714 2841 2166 7500 1815.5200000000 128 7500 42 40 1813.9100000000 1816.7600000000 2.8500000000 348 163 0.8461538461 35 39 1815.5500000000 227.6477448511 40 100 1778.9750000000 False False 2141 398 2335 1753 1645 1470 2006 2377 2029 1660 2207 1380 2386 2196 2486 2355 2473 2261 2036 2138 1893 1939 490 2236 644 1888 1625 2209 978 799 2045 455 2131 1947 1950 2035 2225 2075 1528 335 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 7501 1839.8000000000 128 7501 48 48 1839.3900000000 1840.4300000000 1.0400000000 358 1898 0.7540983606 54 61 1839.8300000000 181.3242457408 48 100 617.7708333333 False False 521 1008 567 525 676 742 622 675 265 473 983 716 751 717 573 706 526 655 623 528 531 833 777 1029 557 572 666 728 547 638 662 360 482 528 627 714 675 498 327 727 393 719 764 160 576 844 387 480 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 7502 1848.4600000000 128 7502 52 48 1847.9500000000 1848.9200000000 0.9700000000 362 2151 0.8630136986 64 73 1848.4500000000 147.9973399483 48 100 454.9791666666 False False 668 1677 685 249 221 302 184 357 198 557 209 104 418 450 387 366 2891 639 256 328 690 333 295 400 270 230 352 563 85 682 211 633 707 236 298 352 297 210 596 334 357 380 206 487 279 396 451 363 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 7503 1857.5800000000 128 7503 50 47 1857.0500000000 1858.1300000000 1.0800000000 365 2299 0.2000000000 8 20 1857.6100000000 678.9574732374 47 100 330.1702127659 False False 434 1069 515 170 133 227 151 225 134 438 183 94 293 329 322 247 1988 431 182 174 544 232 230 240 217 166 271 374 505 125 435 534 138 205 265 201 144 503 255 329 302 116 393 185 312 315 243 7504 1866.2600000000 128 7504 69 46 1865.5200000000 1866.9600000000 1.4400000000 370 8426 1.0000000000 1 1 1866.2600000000 100.0000000000 46 100 110.9782608695 False False 120 93 117 80 87 153 116 123 102 124 133 98 94 135 141 105 91 137 96 116 127 130 147 196 73 96 120 101 77 62 91 135 122 95 120 147 88 102 74 74 132 58 154 166 84 73 7505 1875.2200000000 128 7505 48 48 1874.7300000000 1875.8600000000 1.1300000000 372 7450 1.0000000000 1 1 1875.2200000000 100.0000000000 48 100 798.8541666666 False False 1456 2486 2692 430 429 543 421 472 324 657 434 335 403 558 1007 418 3641 1374 387 626 971 461 610 944 330 436 567 1261 292 923 767 921 1021 1049 486 402 394 382 644 383 459 480 335 2205 681 491 980 377 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane Alkane M000543 101 n- C19H40 InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 ChEBI:32927 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane A190001 101 C19H40 True False False 1 7506 1900.0000000000 128 7506 55 55 1899.7300000000 1900.2400000000 0.5100000000 382 5279 1.0000000000 30 34 1900.0000000000 150.7094071043 55 100 2116.1818181818 False False 2498 2405 2112 2463 1954 2086 2019 1394 2138 1936 1869 2275 1391 2249 1944 2305 2289 1864 2314 2316 2188 2302 2232 2074 2168 2140 2461 2242 2147 1734 1764 2240 2308 2230 2184 2293 2553 2178 2119 2085 2376 2229 2276 2090 2153 1791 1803 1528 2109 2216 2317 2120 2216 2042 1661 0013cd6b-1671-4369-b1be-f531611e50c7 Lysine Acid (Amino) M000014 101 L- C6H14N2O2 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 56-87-1 ChEBI:18019 C00047 lysine d59a5d70-1386-4012-89a8-9d8570abc064 Lysine (4TMS) A192003 101 C18H46N2O2Si4 55429-07-7 True False False 1 7507 1907.9800000000 128 7507 48 48 1907.5500000000 1908.4300000000 0.8800000000 385 8039 1.0000000000 3 5 1907.9800000000 115.7862585486 48 100 627.3541666666 False False 1276 2797 1953 458 374 419 401 440 349 385 432 422 544 415 419 585 3351 353 494 475 481 448 508 381 382 456 372 432 487 794 443 1589 387 479 406 418 405 419 384 446 224 487 429 959 364 397 394 400 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 7508 1916.2600000000 128 7508 38 34 1915.2300000000 1916.8800000000 1.6500000000 387 2723 0.2093023255 22 86 1916.2800000000 1019.6387065346 34 100 402.7058823529 False False 1425 2821 671 90 59 338 61 280 82 164 207 1136 84 92 61 54 406 508 64 352 56 426 67 1052 1197 74 56 359 259 89 56 846 86 114 7509 1929.7100000000 128 7509 53 47 1928.9800000000 1930.5300000000 1.5500000000 391 3223 1.3333333333 1 3 1929.7100000000 105.4427213805 47 100 174.0638297872 False False 139 217 140 123 149 158 134 126 136 248 184 129 193 204 224 180 131 141 177 239 210 193 201 236 150 178 195 163 202 164 189 105 183 153 179 181 192 116 184 163 135 154 251 178 211 174 169 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 7510 1939.8800000000 128 7510 48 48 1939.0200000000 1940.6700000000 1.6500000000 397 1378 0.7956204379 108 137 1939.9200000000 336.3933247755 48 100 1685.8750000000 False False 2051 2684 1694 1305 1649 1620 2234 2345 870 612 1943 1620 2368 1249 549 2865 1658 2905 2746 3372 589 2756 931 1754 2097 2603 1092 2677 1214 1885 1360 1877 499 1134 1399 2231 1277 2333 491 2568 349 1585 1630 1589 1911 997 375 1380 86853840-8490-4c46-9a98-0493810bcbc2 Gulonic acid Acid (Hexonic) M000598 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m1/s1 C00817 gulonate ffcc7b49-5d41-4f7b-aba3-0844d450ca1a Gulonic acid (6TMS) A196001 101 C24H60O7Si6 True False False 1 7511 1946.2800000000 128 7511 8 7 1945.8400000000 1946.8000000000 0.9600000000 399 396 0.3061224489 47 49 1946.0100000000 100.0000000000 7 100 151.7142857142 False False 126 343 71 125 123 131 143 7512 1997.3600000000 128 7512 47 47 1996.9900000000 1997.8300000000 0.8400000000 413 486 102.0000000000 1 1 1997.3600000000 100.0000000000 47 100 519.1489361702 False False 926 1212 393 463 469 580 553 209 441 719 470 533 345 488 592 1196 564 545 159 483 865 491 667 367 516 396 687 506 564 397 507 498 305 402 445 403 435 433 518 215 420 581 845 477 437 366 317 7513 2043.9800000000 128 7513 14 11 2042.9400000000 2044.4800000000 1.5400000000 429 3730 0.6666666666 4 9 2044.2700000000 105.5438434263 11 100 75.9090909090 False False 51 105 71 79 65 151 56 64 68 62 63 7514 2070.7800000000 128 7514 53 48 2070.3600000000 2071.4000000000 1.0400000000 438 2808 73.0000000000 1 1 2070.7800000000 100.0000000000 48 100 263.4375000000 False False 241 485 277 306 279 255 305 284 188 238 245 246 325 302 209 352 291 301 263 315 189 356 283 323 250 262 298 314 265 210 258 232 158 232 233 258 220 278 195 344 146 263 266 195 272 236 180 222 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 7515 2078.4900000000 128 7515 48 48 2077.9300000000 2078.9500000000 1.0200000000 441 3994 0.8066298342 106 181 2078.5000000000 495.0502010179 48 100 1869.3333333333 False False 985 2231 1005 1820 1866 1732 2169 2104 1688 1578 1718 2218 2622 2003 1376 2932 1013 2592 2666 2699 1478 2418 1745 2140 2238 2109 1775 3027 1767 1289 1863 1044 1412 1669 2117 2247 2178 1891 1445 2460 991 1919 1733 950 1944 1733 1150 1979 7516 2089.7800000000 128 7516 59 48 2089.1200000000 2090.4200000000 1.3000000000 445 921 3.0000000000 1 1 2089.7800000000 100.0000000000 48 100 188.5833333333 False False 292 618 264 213 126 174 184 200 116 198 177 159 157 203 193 198 357 215 193 126 165 210 201 161 151 187 189 203 158 228 170 211 121 123 164 188 184 139 161 158 122 172 168 151 165 175 132 132 7517 2130.1800000000 128 7517 56 48 2129.4500000000 2130.9700000000 1.5200000000 456 11075 1.0000000000 1 1 2130.1800000000 100.0000000000 48 100 116.5833333333 False False 130 86 114 118 98 118 129 117 93 127 131 117 130 112 101 123 139 147 113 130 112 142 105 145 114 114 135 111 108 121 96 125 97 114 125 137 130 139 106 129 74 133 100 88 126 100 105 92 7518 2136.7900000000 128 7518 47 47 2136.2400000000 2137.1500000000 0.9100000000 457 1624 0.9180327868 56 61 2136.8000000000 128.1054689139 47 100 6025.9787234042 False False 6566 3870 5833 6745 6446 6641 6112 5956 6161 5934 6207 6571 5617 6210 6501 5641 5874 6277 5659 5208 6364 6331 6091 5495 5821 5838 6204 5982 5892 5561 6669 6200 6141 6121 6480 6132 6392 6161 6659 5925 4016 6255 5744 5783 6623 6114 6198 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 7519 2200.0000000000 128 7519 55 55 2199.7000000000 2200.2900000000 0.5900000000 475 2785 0.9333333333 30 45 2200.0000000000 435.5692831046 55 100 2468.0363636363 False False 2676 2430 2489 2668 2306 2593 2239 1514 2629 2483 2230 2540 1515 2750 2366 2908 2660 2613 2818 2747 2407 2780 2554 2625 2669 2674 2611 2824 2737 2188 1905 2822 2609 2640 2443 2637 2918 2404 2666 2339 2455 2534 2483 2400 2385 1992 2018 1583 2467 2720 2588 2191 2651 2471 2178 4096305e-227b-4c61-950f-5e1837169053 NA A225003 101 True False False 1 7520 2243.4000000000 128 7520 48 48 2242.9500000000 2243.9100000000 0.9600000000 483 3304 0.9158878504 83 107 2243.3900000000 244.3168380080 48 100 1068.1875000000 False False 983 2146 1412 875 1013 1030 1055 1211 861 1343 1157 842 930 963 1179 1451 1470 1192 1200 1306 1200 1484 1098 1009 749 1237 1021 947 1045 941 904 817 914 1085 914 983 824 1027 1092 1240 633 731 897 875 1054 1041 1047 845 7521 2248.1800000000 128 7521 38 36 2247.5400000000 2248.9100000000 1.3700000000 485 5691 1.0000000000 1 1 2248.1800000000 100.0000000000 36 100 113.4444444444 False False 106 128 96 75 93 70 96 75 74 84 109 184 76 87 142 150 143 73 134 73 95 156 72 218 67 143 117 182 97 83 257 139 77 166 81 66 7522 2255.6800000000 128 7522 12 12 2255.2600000000 2256.0700000000 0.8100000000 488 8606 0.6666666666 3 3 2255.8000000000 100.3109259239 12 100 71.1666666666 False False 96 64 58 70 60 75 73 64 90 75 78 51 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 7523 2278.1700000000 128 7523 52 51 2277.2900000000 2278.6500000000 1.3600000000 492 1494 0.8173913043 79 115 2278.2100000000 727.6281022191 51 100 4042.0588235294 False False 3698 3890 4420 4364 4466 4036 4226 79 4482 3879 4188 53 4917 4535 4642 4467 3872 4987 4522 4901 4625 4703 4073 4841 4247 4918 4266 5045 4831 4425 4223 3351 4696 3731 3688 4618 4335 4287 4450 4236 3707 4665 2917 234 3998 4130 3166 4788 4413 3662 4252 7524 2283.7600000000 128 7524 48 48 2283.0500000000 2284.4500000000 1.4000000000 493 11683 1.0000000000 1 1 2283.7600000000 100.0000000000 48 100 302.4583333333 False False 233 505 313 293 145 329 402 273 294 297 382 259 359 271 205 411 321 353 338 494 258 338 291 401 273 387 334 367 210 244 350 262 206 274 136 341 261 290 236 342 158 357 300 286 327 301 233 278 7525 2293.8200000000 128 7525 78 47 2292.5600000000 2295.4600000000 2.9000000000 499 10296 1.0000000000 1 1 2293.8200000000 100.0000000000 47 100 106.4255319148 False False 107 187 88 140 118 108 120 78 95 86 120 113 140 105 123 124 107 124 135 62 112 125 148 112 114 102 104 104 61 93 130 78 94 78 102 97 86 64 113 68 120 125 100 88 118 80 106 7526 2302.3400000000 128 7526 75 51 2301.2800000000 2303.4400000000 2.1600000000 500 9247 1.0000000000 1 1 2302.3400000000 100.0000000000 51 100 160.5294117647 False False 271 126 197 175 126 219 136 145 211 102 123 99 271 84 237 224 130 113 123 73 272 128 118 192 196 150 114 136 187 133 68 162 199 299 187 92 95 223 201 156 87 75 76 429 152 123 144 130 195 153 130 7527 2326.5600000000 128 7527 50 41 2325.2500000000 2327.2800000000 2.0300000000 505 1 0.2857142857 4 35 2326.5300000000 459.1985114986 41 100 237.2439024390 False False 317 215 87 105 262 91 677 458 222 154 795 95 422 353 112 138 440 105 86 180 188 157 562 108 313 253 167 656 106 100 73 95 99 85 61 189 280 114 185 539 83 7528 2351.9200000000 128 7528 35 29 2351.0700000000 2352.5700000000 1.5000000000 514 3643 2.0000000000 1 1 2351.9200000000 100.0000000000 29 100 98.4137931034 False False 140 282 193 63 74 71 59 61 58 58 227 105 73 59 65 107 96 105 82 85 84 97 127 81 97 77 93 71 64 7529 2454.0600000000 128 7529 62 43 2453.2000000000 2455.2200000000 2.0200000000 538 5237 1.0000000000 1 1 2454.0600000000 100.0000000000 43 100 111.2790697674 False False 120 230 211 110 74 107 91 141 52 126 103 148 55 148 179 81 112 141 66 121 80 173 97 103 83 182 97 144 132 77 69 97 118 96 133 127 94 85 75 78 99 57 73 7530 2616.6300000000 128 7530 47 47 2615.9800000000 2617.1800000000 1.2000000000 569 1159 13.1666666666 2 6 2616.6300000000 302.2722189944 47 100 2655.6170212766 False False 2662 2309 2568 2384 2730 2436 2420 2553 3285 3057 2296 2769 2490 3019 3489 2509 2510 2498 2458 2558 2892 2562 2682 2463 2276 2418 3011 2549 2800 2437 2777 2853 2886 3086 2528 2612 2395 2426 3194 2409 2335 2422 2534 2775 2617 3031 2844 7531 2620.1200000000 128 7531 28 27 2619.0800000000 2620.8700000000 1.7900000000 569 1275 2.0000000000 1 1 2620.1200000000 100.0000000000 27 100 1591.4444444444 False False 584 411 1911 1380 701 2817 2412 312 1475 2058 3104 290 2133 1673 2008 1882 1565 2316 2292 884 585 2606 818 1250 1159 2406 1937 7532 2621.6300000000 128 7532 17 17 2621.2600000000 2622.7600000000 1.5000000000 569 1173 8.0000000000 1 1 2621.6300000000 100.0000000000 17 100 1974.7647058823 False False 1793 1711 2268 2012 1959 2204 2141 2145 2196 2411 175 2107 2133 2247 1809 2147 2113 7533 2657.1800000000 128 7533 34 27 2656.1400000000 2658.1700000000 2.0300000000 580 3407 0.2307692307 11 13 2657.1800000000 114.8063528116 27 100 71.4444444444 False False 65 84 69 65 76 66 70 61 72 70 76 92 75 67 56 66 76 55 84 82 58 71 66 61 67 72 107 7534 2719.5400000000 128 7534 10 10 2719.1800000000 2719.7800000000 0.6000000000 598 8549 1.0000000000 1 1 2719.5400000000 100.0000000000 10 100 70.8000000000 False False 70 90 80 78 66 63 74 64 71 52 7535 2720.4100000000 128 7535 18 17 2720.0900000000 2720.7800000000 0.6900000000 598 982 5.0000000000 1 1 2720.4100000000 100.0000000000 17 100 73.8235294117 False False 91 90 59 74 58 61 53 61 72 72 65 133 63 72 73 69 89 7536 2731.2200000000 128 7536 8 8 2730.7000000000 2731.3400000000 0.6400000000 600 5776 1.0000000000 1 1 2731.2200000000 100.0000000000 8 100 68.0000000000 False False 74 68 76 56 59 58 52 101 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- Alkane M000563 101 n- C28H58 InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 630-02-4 ChEBI:32943 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- A280001 101 C28H58 630-02-4 True False False 1 7537 2799.8200000000 128 7537 55 55 2799.3700000000 2800.3400000000 0.9700000000 617 4134 0.8214285714 27 28 2800.0000000000 113.6298397628 55 100 1158.0727272727 False False 1291 1117 1383 1295 939 1228 1077 698 1411 1369 1152 999 558 1282 920 1401 1393 1045 1628 938 994 1147 1339 1020 1348 1261 1335 1205 1443 1082 869 1265 1275 1114 1054 1375 1342 1375 1248 966 1197 1316 1369 994 901 1315 901 710 1010 998 965 1238 1460 1257 882 7538 3200.0000000000 128 7538 62 55 3198.9200000000 3200.7300000000 1.8100000000 712 14062 1.0000000000 1 1 3200.0000000000 100.0000000000 55 100 278.6181818181 False False 269 169 502 268 179 426 148 112 404 456 193 164 105 335 145 289 377 138 402 225 145 352 348 190 509 326 269 327 422 108 76 357 314 183 221 329 332 352 575 157 315 360 580 143 147 438 116 154 111 159 156 413 419 412 203 7539 3323.2100000000 128 7539 12 11 3322.6900000000 3324.0700000000 1.3800000000 754 12779 1.0000000000 1 1 3323.2100000000 100.0000000000 11 100 70.3636363636 False False 58 61 82 62 72 85 93 60 74 69 58 7540 958.1700000000 129 7540 24 23 957.4500000000 958.7400000000 1.2900000000 3 10460 1.0000000000 2 2 958.1800000000 100.0000000000 23 100 512.6521739130 False False 518 707 96 311 193 505 1056 441 553 501 454 636 680 857 251 125 698 561 664 252 422 525 785 7541 960.0200000000 129 7541 26 24 959.3100000000 960.5600000000 1.2500000000 3 9021 1.0000000000 1 1 960.0200000000 100.0000000000 24 100 459.0000000000 False False 207 881 649 85 274 786 149 798 71 713 486 715 227 697 492 389 838 912 665 302 89 121 310 160 7542 965.9900000000 129 7542 55 38 964.6100000000 966.6700000000 2.0600000000 7 7900 1.0000000000 1 1 965.9900000000 100.0000000000 38 100 80.9473684210 False False 73 134 72 77 132 87 81 70 65 103 68 96 77 55 57 86 70 92 59 94 51 99 54 104 53 94 99 105 109 59 72 93 70 79 81 65 67 74 7543 970.2800000000 129 7543 68 48 969.2400000000 972.0200000000 2.7800000000 8 6399 1.0000000000 1 1 970.2800000000 100.0000000000 48 100 111.9166666666 False False 100 121 119 93 76 80 134 180 104 105 102 109 96 134 87 158 144 113 108 106 307 110 112 111 128 79 107 98 86 129 56 62 62 130 104 115 113 125 102 119 118 54 116 99 116 145 142 58 7544 988.4600000000 129 7544 13 12 988.1100000000 989.0600000000 0.9500000000 11 4841 1.0000000000 1 1 988.4600000000 100.0000000000 12 100 72.8333333333 False False 69 67 74 69 65 79 70 86 87 68 66 74 7545 999.3300000000 129 7545 10 9 998.9000000000 999.6500000000 0.7500000000 17 4655 0.3333333333 5 6 999.5200000000 115.3077254758 9 100 123.6666666666 False False 70 133 127 98 144 165 143 122 111 7546 1015.3500000000 129 7546 72 52 1014.1600000000 1016.5800000000 2.4200000000 24 13458 1.0000000000 1 1 1015.3500000000 100.0000000000 52 100 113.5192307692 False False 135 66 79 159 144 76 100 135 120 131 67 89 113 107 145 76 78 118 67 193 116 146 131 143 131 187 122 83 95 143 148 101 102 115 92 97 145 163 123 118 166 103 95 76 101 76 59 77 144 158 91 58 7547 1023.9200000000 129 7547 35 31 1022.5200000000 1025.3000000000 2.7800000000 27 12115 1.0000000000 1 1 1023.9200000000 100.0000000000 31 100 172.9677419354 False False 87 103 387 65 153 203 379 79 612 135 119 83 129 670 113 99 112 58 75 66 233 139 130 85 117 459 101 110 67 63 131 7548 1030.9200000000 129 7548 57 54 1030.4900000000 1031.4900000000 1.0000000000 29 9777 1.0000000000 1 1 1030.9200000000 100.0000000000 54 100 206.6666666666 False False 188 217 296 241 79 78 315 245 237 115 239 220 230 255 223 86 270 186 73 240 229 267 225 195 278 292 228 255 215 88 282 269 300 172 104 162 93 204 244 278 264 255 236 215 140 175 218 118 62 260 195 250 231 128 7549 1044.7200000000 129 7549 44 31 1044.0900000000 1045.7500000000 1.6600000000 33 8287 1.0000000000 1 1 1044.7200000000 100.0000000000 31 100 76.6774193548 False False 87 97 65 64 54 81 64 103 67 62 54 83 103 113 81 70 86 75 66 68 97 60 91 87 69 58 90 69 66 71 76 7550 1066.6400000000 129 7550 10 9 1066.0900000000 1066.8600000000 0.7700000000 41 7146 1.0000000000 1 1 1066.6400000000 100.0000000000 9 100 80.3333333333 False False 99 69 122 65 58 56 75 66 113 7551 1072.6000000000 129 7551 18 17 1072.3300000000 1073.0400000000 0.7100000000 44 5579 1.0000000000 1 1 1072.6000000000 100.0000000000 17 100 86.0588235294 False False 76 78 112 57 59 104 134 84 59 77 82 60 76 89 122 68 126 7552 1085.3300000000 129 7552 31 22 1084.3500000000 1086.5900000000 2.2400000000 48 15157 1.0000000000 1 1 1085.3300000000 100.0000000000 22 100 84.3636363636 False False 101 93 64 73 71 81 80 89 316 56 62 59 62 72 82 88 62 66 82 63 77 57 7553 1087.3900000000 129 7553 20 16 1086.9000000000 1087.8000000000 0.9000000000 48 14055 1.0000000000 1 1 1087.3900000000 100.0000000000 16 100 115.1250000000 False False 223 70 155 79 78 171 82 146 96 65 147 69 61 87 159 154 7554 1095.4600000000 129 7554 14 13 1094.9300000000 1096.1500000000 1.2200000000 52 12754 1.0000000000 1 1 1095.4600000000 100.0000000000 13 100 59.7692307692 False False 72 56 63 51 64 54 58 57 61 65 60 58 58 7555 1104.2400000000 129 7555 22 19 1103.3200000000 1104.7800000000 1.4600000000 56 4484 1.4000000000 4 5 1104.2400000000 149.6475204739 19 100 193.5263157894 False False 58 407 78 199 153 316 449 331 171 61 85 170 105 209 109 335 175 176 90 7556 1112.6000000000 129 7556 36 35 1111.6300000000 1113.4400000000 1.8100000000 59 8801 0.6666666666 1 6 1112.4600000000 499.0149127767 35 100 669.4571428571 False False 444 199 80 55 91 116 2546 63 226 1196 2810 171 1776 134 863 333 65 680 1536 100 134 699 1378 123 670 66 2845 361 725 61 69 193 455 1989 179 7557 1131.8400000000 129 7557 81 51 1130.6000000000 1133.6800000000 3.0800000000 70 1860 3.0000000000 1 1 1131.8400000000 100.0000000000 51 100 224.0000000000 False False 63 352 97 92 495 279 209 916 188 158 294 205 227 489 109 67 477 109 93 78 135 154 124 145 148 73 518 104 84 129 120 340 547 138 236 73 108 160 99 165 145 360 217 257 347 624 92 132 133 112 408 7558 1147.8700000000 129 7558 59 54 1147.1900000000 1149.2600000000 2.0700000000 72 6380 1.0000000000 1 1 1147.8700000000 100.0000000000 54 100 244.7592592592 False False 221 242 140 103 256 81 366 232 665 206 204 351 223 130 173 207 139 804 133 143 164 236 103 337 269 122 241 307 187 170 228 148 159 153 270 149 324 333 162 151 220 359 170 139 677 353 462 98 143 112 474 206 384 188 7559 1157.0900000000 129 7559 13 10 1156.5000000000 1157.2800000000 0.7800000000 77 4791 1.0000000000 1 1 1157.0900000000 100.0000000000 10 100 203.0000000000 False False 55 60 147 70 72 564 845 70 77 70 7560 1162.2200000000 129 7560 19 15 1161.6800000000 1162.5500000000 0.8700000000 78 4731 3.0000000000 1 1 1162.2200000000 100.0000000000 15 100 90.8666666666 False False 57 63 123 67 83 145 90 75 72 96 76 114 116 74 112 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline 9605bd7c-d569-4828-ad7f-6ed100146953 Proline (1TMS) A117006 101 C8H17NO2Si True False False 1 7561 1178.6200000000 129 7561 43 43 1178.0400000000 1179.9100000000 1.8700000000 86 3774 0.8275862068 16 29 1178.6000000000 269.4245255715 43 100 1782.5116279069 False False 3381 2121 1535 1587 715 1261 2824 406 1510 885 967 581 67 2257 3983 4670 2989 5865 77 4001 457 2264 1831 2785 494 3661 582 2057 1204 2392 398 843 2534 965 2769 2634 893 778 2903 1310 467 77 668 7562 1196.8300000000 129 7562 21 20 1196.4300000000 1197.6300000000 1.2000000000 91 3755 2.0000000000 1 1 1196.8300000000 100.0000000000 20 100 141.3500000000 False False 105 77 165 109 450 138 104 126 70 78 170 279 73 72 213 113 82 132 213 58 7563 1200.2900000000 129 7563 8 7 1200.0000000000 1200.7500000000 0.7500000000 93 9642 1.0000000000 1 1 1200.2900000000 100.0000000000 7 100 64.8571428571 False False 65 54 73 85 58 68 51 7564 1202.1600000000 129 7564 14 12 1201.6700000000 1202.9100000000 1.2400000000 94 8556 1.0000000000 1 1 1202.1600000000 100.0000000000 12 100 146.6666666666 False False 239 133 129 70 194 187 69 79 125 130 168 237 1b39571b-0ae8-4a9a-ae80-4b898d11a981 Valine Acid (Amino) M000030 101 L- C5H11NO2 InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 72-18-4 ChEBI:16414 C00183 valine c3f371a7-0c27-4fe9-90d7-53f8e8bf963f Valine (2TMS) A122001 101 C11H27NO2Si2 15984-93-7 True False False 1 7565 1207.1400000000 129 7565 20 14 1206.5700000000 1207.7600000000 1.1900000000 95 7065 0.4000000000 2 5 1207.3000000000 136.7477293967 14 100 148.6428571428 False False 304 151 147 86 221 187 61 94 119 186 171 156 125 73 7566 1226.1400000000 129 7566 11 9 1225.5200000000 1226.4600000000 0.9400000000 104 5850 1.0000000000 1 1 1226.1400000000 100.0000000000 9 100 86.5555555555 False False 69 54 100 127 61 100 89 107 72 7567 1236.2200000000 129 7567 70 54 1235.4800000000 1236.9200000000 1.4400000000 108 15025 1.0000000000 1 1 1236.2200000000 100.0000000000 54 100 90.1666666666 False False 113 62 96 92 78 73 73 89 62 122 75 81 69 107 86 90 68 106 118 85 89 107 99 59 115 131 109 73 106 79 77 88 109 94 69 69 80 111 88 63 104 81 86 109 119 101 130 53 95 93 87 83 96 72 7568 1241.6000000000 129 7568 22 13 1241.0400000000 1242.2100000000 1.1700000000 110 3525 0.2000000000 6 15 1241.5500000000 172.5972317236 13 100 204.4615384615 False False 246 201 188 72 75 412 311 80 100 142 264 248 319 7569 1248.8200000000 129 7569 14 10 1248.4500000000 1249.2100000000 0.7600000000 113 12808 1.0000000000 1 1 1248.8200000000 100.0000000000 10 100 118.8000000000 False False 148 108 80 200 118 88 78 156 149 63 7570 1253.0900000000 129 7570 46 46 1252.6700000000 1253.5300000000 0.8600000000 114 4352 0.9122807017 37 57 1253.0500000000 500.4779244142 46 100 1210.5652173913 False False 1085 713 1548 1265 1062 1135 1636 946 523 1509 1436 1026 1069 852 1233 1246 1889 1327 1608 557 1836 1092 1333 1646 1513 1241 1941 1183 825 1517 1005 1562 1214 1678 1298 1378 484 1827 467 934 955 803 1485 1271 626 907 8dfdfcd7-1ed2-4373-845e-054f5ad00089 Glycerol Polyol (Triol) M000053 101 no C3H8O3 InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 56-81-5 C00116 glycerol 63f6a968-adf6-4473-a616-56660f46a73c Glycerol (3TMS) A129003 101 C12H32O3Si3 6787-10-6 True False False 1 7571 1260.0600000000 129 7571 55 55 1259.4900000000 1260.8100000000 1.3200000000 118 9069 1.0000000000 3 4 1260.0800000000 152.5677614946 55 100 2153.8000000000 False False 2039 1973 4020 1835 2018 2194 2392 751 2567 1161 2977 1227 856 2587 1028 1995 2402 1485 1746 2295 1044 2812 2641 1555 5679 1489 2023 3492 2617 2494 2237 1726 3155 1448 1565 2602 3573 2183 3822 1481 2094 1972 2955 1128 2048 1182 1628 805 2357 2561 2073 2501 1803 1876 2290 7572 1272.4800000000 129 7572 66 50 1271.9300000000 1273.5600000000 1.6300000000 121 6487 2.0000000000 1 1 1272.4800000000 100.0000000000 50 100 169.7200000000 False False 114 202 207 194 178 152 174 62 215 71 101 98 207 115 146 95 77 307 286 489 242 315 107 255 98 134 186 285 140 238 177 125 257 160 64 283 165 201 119 254 66 200 52 117 119 147 182 123 83 102 7573 1285.9600000000 129 7573 10 9 1285.7500000000 1286.2400000000 0.4900000000 127 4302 0.3636363636 5 11 1285.9800000000 117.8271493925 9 100 110.5555555555 False False 215 54 80 105 107 106 82 98 148 7574 1289.8500000000 129 7574 58 55 1289.1800000000 1290.5100000000 1.3300000000 128 3955 11.0000000000 1 1 1289.8500000000 100.0000000000 55 100 346.8000000000 False False 379 636 292 493 362 349 272 102 409 260 315 301 86 353 66 491 310 383 481 289 87 409 543 413 480 324 490 449 396 368 339 439 479 417 254 386 318 197 434 380 429 445 423 290 497 236 249 127 261 237 254 371 419 322 283 7575 1296.4100000000 129 7575 48 41 1295.4600000000 1297.0900000000 1.6300000000 130 1996 0.5714285714 5 7 1296.3000000000 263.7574090207 41 100 653.5121951219 False False 482 516 2592 176 233 689 1477 402 223 430 141 2849 81 2946 542 654 318 1049 351 60 302 210 1284 73 411 291 638 994 100 70 106 338 165 597 298 1772 1781 502 231 66 354 7576 1300.4600000000 129 7576 12 9 1299.7100000000 1301.0100000000 1.3000000000 132 13278 1.0000000000 1 1 1300.4600000000 100.0000000000 9 100 77.6666666666 False False 80 79 56 64 84 90 103 71 72 7577 1302.0300000000 129 7577 53 40 1301.3600000000 1302.6100000000 1.2500000000 132 12083 1.0000000000 1 1 1302.0300000000 100.0000000000 40 100 155.9250000000 False False 119 219 212 103 91 110 175 127 83 122 85 126 96 248 76 136 144 211 254 131 125 117 181 132 104 134 123 119 101 119 53 298 71 104 140 179 873 90 66 240 37e8fffb-70da-4399-b724-476bd8715ef0 Succinic acid Acid (Dicarboxylic) M000074 101 C4H6O4 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) 110-15-6 ChEBI:15741 C00042 succinate 1f4c55c2-6f41-4b79-b994-aacdf9d87c19 Succinic acid (2TMS) A134001 101 C10H22O4Si2 40309-57-7 True False False 1 7578 1309.1800000000 129 7578 55 55 1308.8800000000 1309.7200000000 0.8400000000 136 1808 0.7500000000 1 24 1309.2200000000 1486.0752773015 55 100 3748.6181818181 False False 3634 5623 4027 3461 3467 3955 3406 224 3373 68 4163 9067 153 3021 208 4352 2813 4170 7798 3198 196 5347 3804 2902 3571 10337 3253 5099 4761 2545 2610 4898 3858 3333 2499 3030 2434 7456 4171 3676 2758 3612 2444 9202 3409 100 6408 208 2801 3333 3732 3465 3548 7102 4091 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 7579 1319.3000000000 129 7579 49 48 1319.0200000000 1319.7000000000 0.6800000000 140 3075 0.9473684210 45 57 1319.2300000000 361.6036800285 48 100 696.7916666666 False False 194 389 179 755 564 597 899 573 674 789 596 701 827 532 977 891 233 704 746 797 1050 731 667 990 771 653 605 1052 671 385 734 174 1111 345 931 804 836 626 999 693 858 891 646 338 597 823 991 857 7580 1327.5300000000 129 7580 9 8 1327.1700000000 1327.8100000000 0.6400000000 144 6993 1.0000000000 1 1 1327.5300000000 100.0000000000 8 100 104.5000000000 False False 68 97 165 87 129 77 86 127 7581 1337.1900000000 129 7581 15 13 1336.7600000000 1337.6500000000 0.8900000000 147 5519 1.0000000000 1 1 1337.1900000000 100.0000000000 13 100 69.2307692307 False False 70 83 59 64 104 54 81 56 52 53 78 84 62 7582 1345.2600000000 129 7582 50 48 1344.9400000000 1345.8800000000 0.9400000000 153 10236 1.0000000000 2 2 1345.4100000000 100.0000000000 48 100 244.5625000000 False False 84 120 145 338 283 311 222 201 321 273 299 288 288 310 228 228 108 120 161 186 358 132 390 289 280 282 364 165 227 146 342 196 434 248 242 291 306 156 238 300 392 217 191 105 219 226 193 296 7583 1350.3000000000 129 7583 54 54 1349.9200000000 1351.0200000000 1.1000000000 154 4226 1.6666666666 2 3 1350.2400000000 404.1991914768 54 100 605.5370370370 False False 308 591 833 441 464 831 1296 128 433 518 423 118 1013 179 621 2192 471 162 2150 207 311 403 669 918 368 520 484 557 584 966 425 419 480 513 878 578 704 386 468 458 440 795 356 597 71 383 194 1576 1610 558 429 440 200 582 7584 1354.9200000000 129 7584 55 43 1354.3000000000 1355.6700000000 1.3700000000 155 12673 1.0000000000 1 1 1354.9200000000 100.0000000000 43 100 96.1860465116 False False 126 103 147 116 84 63 83 112 78 64 110 98 99 66 103 138 89 93 80 108 100 122 65 73 85 110 80 71 122 98 65 88 97 78 60 57 78 297 85 93 84 95 73 7585 1358.9900000000 129 7585 23 22 1358.4100000000 1359.4400000000 1.0300000000 157 11502 1.0000000000 1 1 1358.9900000000 100.0000000000 22 100 82.3636363636 False False 59 63 66 93 55 101 115 66 57 67 61 59 76 63 250 65 67 86 71 109 86 77 7586 1362.4900000000 129 7586 57 47 1361.9700000000 1363.2600000000 1.2900000000 158 8965 1.0000000000 1 1 1362.4900000000 100.0000000000 47 100 154.7234042553 False False 145 182 167 165 156 156 152 141 222 169 128 83 184 181 91 114 146 124 185 216 194 224 135 155 151 180 163 121 148 158 155 197 180 164 110 169 93 185 145 179 140 123 87 158 171 175 105 7587 1368.2300000000 129 7587 12 12 1368.0100000000 1368.5300000000 0.5200000000 161 5675 1.0000000000 1 2 1368.1600000000 104.2869545878 12 100 123.7500000000 False False 165 335 124 72 109 70 75 70 75 117 61 212 7588 1375.1400000000 129 7588 45 44 1374.3500000000 1375.4000000000 1.0500000000 163 3868 2.0000000000 1 1 1375.1400000000 100.0000000000 44 100 1488.8636363636 False False 515 1119 3015 510 804 2249 3034 668 875 496 1864 1157 5910 761 6075 620 796 1272 2233 802 866 1491 654 1969 669 734 764 836 1943 1154 2423 620 672 839 706 1306 603 648 4579 3957 789 678 947 888 7589 1382.8200000000 129 7589 11 8 1382.4100000000 1383.4400000000 1.0300000000 167 4616 1.0000000000 1 1 1382.8200000000 100.0000000000 8 100 68.0000000000 False False 62 70 83 75 60 60 72 62 f172da52-dc56-437b-a5e1-871d6803822c NA A141006 101 True False False 1 7590 1390.2600000000 129 7590 48 48 1390.0500000000 1390.4400000000 0.3900000000 171 4958 0.9655172413 4 29 1390.2400000000 959.3693616120 48 100 3451.8125000000 False False 2398 4581 3372 2403 3055 2546 2648 2358 4547 5905 2562 2740 2050 4191 6298 3054 3617 3263 2403 5952 5994 5271 4217 2222 3088 3108 4391 2410 3483 2554 2343 1979 4161 4085 3432 2272 3316 2413 5580 4071 4053 2484 2426 2465 3100 3351 4380 3095 7591 1395.2100000000 129 7591 17 15 1394.6900000000 1395.7100000000 1.0200000000 174 12466 0.6666666666 2 3 1394.7800000000 113.9944826775 15 100 75.8666666666 False False 61 132 75 61 83 61 99 79 63 72 65 74 99 52 62 766ab945-523e-40f3-8124-59aae45f476a Butanoic acid, 2,4-dihydroxy- Acid (Hydroxy) M000730 101 C4H8O4 InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8) b76373c6-6f8d-4d61-aeb8-3ce9dc890dc5 Butanoic acid, 2,4-dihydroxy- (3TMS) A143004 101 C13H32O4Si3 55191-52-1 True False False 1 7592 1400.8600000000 129 7592 49 49 1400.3600000000 1401.1700000000 0.8100000000 178 4572 1.0000000000 3 3 1400.9200000000 100.0000000000 49 100 545.6530612244 False False 1011 2102 1091 375 438 416 478 70 426 324 470 413 212 475 377 479 699 2068 623 530 601 492 611 386 527 401 464 392 595 316 624 344 910 402 396 382 435 359 370 397 547 318 470 489 1025 375 394 315 323 6d51580a-d60a-41ea-97d9-9466692782c4 D140626 A140018 101 True False False 1 7593 1405.8000000000 129 7593 50 48 1405.5200000000 1406.2800000000 0.7600000000 180 4928 0.8928571428 19 28 1405.7800000000 219.9625883002 48 100 458.6250000000 False False 308 589 312 403 484 455 581 584 289 339 557 509 587 315 227 712 469 702 736 480 317 860 366 480 563 605 369 690 452 499 348 350 232 238 373 519 415 504 276 733 307 485 600 221 506 353 283 432 011c13a9-2e87-47ba-8bfc-b4b403574ae9 D141181 A141013 101 True False False 1 7594 1411.1400000000 129 7594 48 48 1410.9400000000 1411.3400000000 0.4000000000 182 2886 0.9259259259 4 27 1411.1000000000 2498.1490627910 48 100 6833.1250000000 False False 3817 6829 8412 4560 5745 7119 6628 5139 8117 9055 6982 6972 5570 7341 9170 7605 5711 6916 4688 13437 9572 10753 8646 5071 4986 7969 9218 5614 5704 4692 6359 5313 8252 8048 5681 5219 6637 5748 7192 7184 6702 5951 6335 3224 6825 7981 6343 6958 7595 1418.4800000000 129 7595 45 33 1417.8000000000 1419.1700000000 1.3700000000 187 7091 1.0000000000 1 1 1418.4800000000 100.0000000000 33 100 103.2424242424 False False 82 98 102 68 118 151 122 114 65 179 92 91 183 101 109 63 66 61 118 107 99 138 56 61 100 84 156 131 87 127 141 77 60 7596 1421.0200000000 129 7596 33 32 1420.6100000000 1421.2100000000 0.6000000000 188 5662 1.0000000000 1 1 1421.0200000000 100.0000000000 32 100 360.7187500000 False False 391 278 276 61 400 721 163 266 141 260 814 947 136 586 129 188 66 183 416 197 367 344 480 212 370 901 160 527 149 440 786 188 7597 1428.7400000000 129 7597 67 55 1428.0900000000 1429.1400000000 1.0500000000 192 15070 1.0000000000 1 1 1428.7400000000 100.0000000000 55 100 190.4181818181 False False 180 173 187 221 219 245 204 167 219 138 250 164 156 197 106 182 195 199 203 190 201 208 199 156 185 243 194 213 204 177 176 214 192 161 163 126 200 272 206 149 180 179 208 280 204 208 157 104 176 189 217 183 187 191 176 7598 1442.3200000000 129 7598 39 32 1440.9700000000 1443.0200000000 2.0500000000 196 13917 1.0000000000 1 1 1442.3200000000 100.0000000000 32 100 71.9062500000 False False 75 69 63 63 74 59 58 62 57 80 81 76 77 66 71 86 61 71 79 79 117 79 78 56 71 74 86 66 54 62 77 74 7599 1451.3200000000 129 7599 53 53 1450.8400000000 1451.6200000000 0.7800000000 201 12755 1.0000000000 1 1 1451.3200000000 100.0000000000 53 100 658.6603773584 False False 750 1002 583 601 696 621 908 341 621 795 554 266 765 397 808 920 629 108 918 387 724 804 879 1284 518 856 617 641 652 862 550 782 517 774 652 952 527 315 498 675 598 569 371 856 513 527 865 916 1148 504 504 200 589 7600 1455.3900000000 129 7600 55 53 1454.9800000000 1455.7300000000 0.7500000000 202 11554 1.0000000000 1 1 1455.3900000000 100.0000000000 53 100 218.1509433962 False False 208 194 335 193 216 244 250 235 229 205 230 98 236 216 293 217 239 192 104 217 355 244 186 224 219 69 210 175 242 185 226 183 214 166 238 234 263 248 252 120 233 172 294 191 292 105 315 226 259 232 230 228 181 7601 1461.1400000000 129 7601 22 22 1460.8200000000 1461.3100000000 0.4900000000 206 6001 0.6666666666 1 3 1461.0900000000 503.0863316652 22 100 2861.9090909090 False False 3870 1991 1950 3346 2745 4257 2045 2491 2950 2253 2838 3289 2024 2702 2923 3848 3244 1558 2347 3350 3326 3615 7602 1462.6600000000 129 7602 43 43 1461.7700000000 1463.0800000000 1.3100000000 206 7662 1.0000000000 1 1 1462.6600000000 100.0000000000 43 100 3734.0930232558 False False 2974 4025 4349 3325 3268 4387 3943 4961 3707 3523 5178 3482 4363 3732 5926 3334 3706 4487 3652 3621 4375 3225 3330 2535 4623 3041 3257 2548 2631 2908 3619 2798 4881 3593 3164 3465 3717 4080 4873 2732 5002 3163 3063 7603 1471.2000000000 129 7603 58 50 1470.6300000000 1471.7000000000 1.0700000000 210 6309 1.0000000000 1 1 1471.2000000000 100.0000000000 50 100 229.7400000000 False False 206 312 173 275 221 212 218 193 67 149 257 296 77 223 286 274 292 247 242 250 252 156 292 366 305 242 223 176 240 271 211 207 236 204 246 156 258 271 217 224 199 279 162 260 278 135 272 319 192 168 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 7604 1475.7700000000 129 7604 49 49 1475.5100000000 1476.4300000000 0.9200000000 211 619 0.8965517241 30 87 1475.7400000000 1207.7179120913 49 100 5768.6734693877 False False 1808 3843 2925 4454 4954 4876 2708 2677 5375 17739 3858 84 3110 3525 7329 19480 4609 2324 3602 2517 3885 20054 3380 8516 5223 3253 3229 7060 3077 4364 1465 4563 1145 16476 7323 5231 3173 4426 2251 16614 3642 12348 3621 4643 2408 3668 6168 15469 4193 7605 1481.0000000000 129 7605 53 41 1480.4700000000 1481.8200000000 1.3500000000 213 4532 2.0000000000 1 1 1481.0000000000 100.0000000000 41 100 114.6097560975 False False 143 304 136 83 65 118 107 110 119 104 127 109 85 154 140 158 133 97 137 78 102 87 102 124 134 93 121 95 103 117 99 98 114 116 139 85 124 95 111 73 60 bdf1567c-b08b-425a-b87f-15ff46328423 Erythritol Polyol (Tetraol) M000054 101 meso- C4H10O4 InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ 149-32-6 ChEBI:17113 C00503 erythritol 7665f44d-3ff4-4f17-96b8-46a29b908e05 Erythritol (4TMS) A150002 101 C16H42O4Si4 18547-29-0 True False False 1 7606 1488.7200000000 129 7606 48 48 1488.4700000000 1488.9700000000 0.5000000000 217 4618 0.8571428571 7 14 1488.7400000000 295.2399035196 48 100 574.5208333333 False False 933 1797 1133 511 441 471 540 442 468 510 413 498 519 500 536 502 1476 523 482 412 568 449 522 650 435 355 484 675 498 534 422 862 518 338 495 473 493 365 598 581 441 473 429 905 440 474 451 542 1f1316f2-7a32-4339-8c2a-8caa84696c95 Adipic acid Acid (Dicarboxylic) M000471 101 n- C6H10O4 InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) 124-04-9 ChEBI:30832 C06104 51faf0b4-e944-4c53-8811-03994db6257e Adipic acid (2TMS) A151006 101 C12H26O4Si2 18105-31-2 True False False 1 7607 1498.1900000000 129 7607 8 7 1497.6900000000 1498.2800000000 0.5900000000 220 7309 0.6666666666 1 3 1498.1900000000 124.0214298199 7 100 198.1428571428 False False 167 566 78 79 268 124 105 7608 1500.9700000000 129 7608 54 45 1499.7800000000 1501.4000000000 1.6200000000 221 10799 1.0000000000 1 1 1500.9700000000 100.0000000000 45 100 488.3111111111 False False 185 310 1893 129 207 532 908 223 278 70 686 80 242 1234 188 2693 206 78 195 411 162 409 275 389 668 224 184 126 215 604 307 1027 123 415 239 247 86 220 334 2424 1505 160 117 407 359 7609 1508.0800000000 129 7609 43 36 1507.2400000000 1508.7100000000 1.4700000000 226 3610 0.4117647058 2 17 1508.0400000000 444.1094794001 36 100 178.6388888888 False False 204 176 94 225 232 88 120 178 109 290 87 403 91 75 64 215 107 142 149 199 63 791 169 61 186 164 86 62 112 203 458 315 73 262 60 118 7610 1514.3100000000 129 7610 47 33 1513.3400000000 1515.5200000000 2.1800000000 229 2636 0.2000000000 9 10 1513.6700000000 342.3681804950 33 100 113.5757575757 False False 102 219 98 68 103 78 63 132 63 97 94 256 106 162 217 60 70 53 84 101 282 72 65 85 132 74 97 126 98 70 80 269 72 7611 1518.9400000000 129 7611 50 48 1518.6900000000 1519.5500000000 0.8600000000 231 5474 1.0000000000 1 1 1518.9400000000 100.0000000000 48 100 222.4583333333 False False 362 764 429 158 182 167 207 207 120 97 204 242 231 131 85 307 319 396 288 243 142 353 121 314 133 245 164 410 145 316 180 336 117 134 131 254 156 275 123 240 80 199 201 260 161 115 108 126 7612 1521.9600000000 129 7612 32 29 1521.4300000000 1522.4700000000 1.0400000000 232 14897 1.0000000000 1 1 1521.9600000000 100.0000000000 29 100 126.9310344827 False False 143 99 71 118 98 157 257 63 70 111 110 140 60 97 63 91 128 169 199 150 93 137 155 293 97 147 115 186 64 7613 1527.4000000000 129 7613 53 53 1525.8700000000 1528.0100000000 2.1400000000 234 4174 4.0000000000 1 1 1527.4000000000 100.0000000000 53 100 3100.5283018867 False False 2160 3244 1528 4649 4402 3067 2072 172 2668 161 4592 5716 122 2868 2977 1347 5452 7141 1333 253 2019 2659 2844 953 5099 3463 4617 3653 3629 2415 4539 2741 5069 2044 3572 1433 2249 4569 6173 2915 4622 2061 5678 3975 209 3606 1700 1785 1945 3105 3662 6498 2903 37850da8-3982-4b0d-b2e1-a7a5e3ecb7b0 NA A155004 101 True False False 1 7614 1537.4500000000 129 7614 48 48 1537.2600000000 1537.7600000000 0.5000000000 240 6019 0.6666666666 3 6 1537.4200000000 686.4901793520 48 100 1438.7500000000 False False 2932 6899 1649 1156 1282 1038 1195 1271 935 1274 1223 1083 1155 1089 1240 1331 2292 1237 1090 1026 1368 1221 1184 1629 1050 976 1263 1193 1067 1616 1024 2445 1220 1098 1192 1145 1086 912 1263 1382 962 1225 1345 3256 1120 1227 1083 1111 eb7383e2-8025-4347-a7fa-758a2bed3e16 Threonic acid Acid (Hydroxy) M000078 101 L- C4H8O5 InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1 7306-96-9 ChEBI:15908 C01620 threonate 37ec4174-f358-4860-9d99-98104be33a70 Threonic acid (4TMS) A156001 101 C16H40O5Si4 38191-88-7 True False False 1 7615 1543.2200000000 129 7615 49 49 1542.8700000000 1543.4300000000 0.5600000000 244 4987 0.9743589743 11 39 1543.1900000000 553.1076424691 49 100 1716.2857142857 False False 1743 2825 1820 1448 1631 1589 1498 2102 74 1564 2178 1581 1780 1249 1789 2216 1732 2830 1855 1405 1565 2901 1648 1708 2040 1144 1261 2223 1633 1305 1263 1137 1287 2289 1501 1380 1299 1424 1349 4137 1964 1679 1369 1470 1857 1481 1336 2148 1391 7616 1552.4000000000 129 7616 48 48 1551.9500000000 1552.8400000000 0.8900000000 248 3985 2.0000000000 1 1 1552.4000000000 100.0000000000 48 100 653.5833333333 False False 615 1162 695 695 708 528 746 625 530 562 646 637 577 662 485 756 1056 750 739 790 652 757 620 722 636 784 581 781 487 680 579 602 579 482 578 647 588 612 528 836 496 705 711 601 622 590 420 532 7617 1564.5400000000 129 7617 48 48 1564.1600000000 1564.8600000000 0.7000000000 253 7645 1.0000000000 1 1 1564.5400000000 100.0000000000 48 100 426.7708333333 False False 570 976 616 330 304 427 365 376 379 450 393 381 349 367 495 453 965 422 367 339 572 477 466 377 337 359 411 465 372 400 362 451 481 516 395 362 326 308 472 345 354 310 310 540 326 433 329 305 7618 1570.4200000000 129 7618 48 48 1570.2200000000 1570.7700000000 0.5500000000 256 80 1.3333333333 2 3 1570.4300000000 117.7274785036 48 100 1760.8125000000 False False 824 1985 1469 1176 992 1728 1730 2327 1070 1302 1290 1767 2445 1555 1645 3764 1327 4144 3090 2167 1627 3440 1232 1225 2435 2128 1268 4143 1869 1512 1354 1256 1347 1472 1333 2008 1443 1693 1336 2553 889 1623 1838 764 1088 1462 1212 1172 7619 1574.4200000000 129 7619 49 42 1573.9500000000 1575.1800000000 1.2300000000 257 4130 1.0000000000 1 1 1574.4200000000 100.0000000000 42 100 140.7857142857 False False 171 189 104 170 154 131 107 105 221 140 182 85 179 113 95 129 85 254 138 262 76 104 140 82 106 102 179 243 87 118 157 80 147 127 122 178 138 81 104 191 178 159 7620 1583.3600000000 129 7620 39 36 1582.3600000000 1583.8600000000 1.5000000000 262 2562 1.4444444444 1 9 1583.5000000000 470.1093894504 36 100 572.7500000000 False False 517 980 57 638 1090 992 63 203 139 332 690 1216 1724 1105 68 818 119 951 1273 103 175 751 222 1052 78 66 180 325 668 324 1279 693 76 1048 492 112 7621 1586.6000000000 129 7621 42 42 1586.0600000000 1587.0300000000 0.9700000000 263 13241 1.0000000000 1 1 1586.6000000000 100.0000000000 42 100 285.3809523809 False False 591 1122 718 118 69 294 299 99 229 298 268 187 394 335 407 561 83 102 354 102 144 111 296 208 109 96 301 835 370 237 127 118 249 122 194 359 396 223 113 202 298 248 7622 1595.6600000000 129 7622 94 48 1593.6200000000 1596.5300000000 2.9100000000 269 12059 1.0000000000 1 1 1595.6600000000 100.0000000000 48 100 211.2500000000 False False 299 536 253 142 225 139 224 282 114 129 210 205 264 171 156 261 340 303 277 246 166 324 150 190 247 226 209 235 141 243 232 256 178 291 154 190 173 214 108 214 101 133 204 144 147 181 177 136 7623 1599.5700000000 129 7623 49 48 1599.1500000000 1600.1200000000 0.9700000000 272 10884 1.0000000000 1 1 1599.5700000000 100.0000000000 48 100 539.8750000000 False False 327 474 125 660 558 576 295 418 830 644 635 473 79 595 821 356 360 430 361 399 674 484 769 661 451 382 578 428 1032 377 490 356 361 637 1026 569 818 373 1051 643 522 682 402 288 459 572 941 472 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 7624 1612.2400000000 129 7624 48 48 1611.9800000000 1612.5700000000 0.5900000000 276 342 0.8461538461 8 52 1612.2600000000 2147.4675666150 48 100 5661.1875000000 False False 1278 3294 6825 4894 2669 7219 8466 5429 4301 4217 7239 5810 12547 3834 4015 13268 3881 3199 2883 7411 8624 3397 6695 5978 3661 5884 7162 3501 2625 1695 7279 2074 17309 7217 3318 5681 4989 5169 2800 3371 6931 11398 9741 1485 4390 8601 3667 4416 7625 1616.7100000000 129 7625 49 48 1616.2000000000 1617.2600000000 1.0600000000 277 6973 1.0000000000 1 1 1616.7100000000 100.0000000000 48 100 348.3333333333 False False 611 776 368 310 375 310 396 415 235 201 466 70 433 290 216 82 342 568 544 475 444 154 544 238 319 288 391 262 607 281 481 318 727 71 120 273 424 287 293 170 532 355 300 462 378 209 107 202 7626 1626.0900000000 129 7626 55 48 1625.6600000000 1626.6100000000 0.9500000000 281 5524 1.0000000000 1 1 1626.0900000000 100.0000000000 48 100 222.8125000000 False False 191 300 289 236 199 189 238 210 154 226 211 144 292 234 229 223 220 274 283 381 214 263 238 206 189 225 231 193 199 235 233 207 241 291 217 158 221 246 210 213 164 252 217 134 199 234 197 145 7627 1633.2800000000 129 7627 49 48 1632.6900000000 1633.5200000000 0.8300000000 284 4689 0.4285714285 2 7 1633.2800000000 367.6642714852 48 100 760.8750000000 False False 750 1406 976 732 778 826 757 1074 477 326 987 791 986 765 277 1044 933 1335 777 741 366 1167 726 1074 691 874 914 1032 544 750 876 734 306 851 701 851 796 926 208 904 127 609 818 687 806 800 157 489 7628 1639.7600000000 129 7628 49 48 1639.3700000000 1640.1300000000 0.7600000000 287 13790 1.0000000000 1 1 1639.7600000000 100.0000000000 48 100 274.0208333333 False False 213 425 161 267 182 251 236 238 241 493 243 242 240 363 463 187 324 182 166 56 556 188 380 241 236 127 338 244 230 200 245 208 521 277 277 246 319 145 503 222 401 253 251 104 184 333 434 317 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 7629 1644.9100000000 129 7629 50 50 1644.6500000000 1645.1000000000 0.4500000000 289 827 0.7111111111 9 45 1644.8600000000 616.0705647269 50 100 2006.4000000000 False False 2708 3290 2168 1466 2588 2322 3565 1822 1291 888 2398 101 2256 2350 1059 506 2941 66 3122 3353 2969 4070 887 2247 1217 2307 1787 3362 1228 2277 1343 3001 2576 2400 746 623 1400 2756 1376 3066 702 2933 329 2431 2533 2579 3649 1414 599 1253 7630 1652.8000000000 129 7630 61 55 1651.6000000000 1653.1400000000 1.5400000000 292 11441 1.0000000000 1 1 1652.8000000000 100.0000000000 55 100 203.2909090909 False False 199 242 214 194 263 233 223 134 240 110 186 178 145 231 80 215 218 196 259 240 122 194 241 185 201 157 246 360 187 211 233 227 234 205 193 231 171 182 295 184 205 155 238 200 212 135 216 135 214 245 146 213 210 191 207 7631 1657.2700000000 129 7631 16 13 1656.5900000000 1657.7000000000 1.1100000000 293 10230 1.0000000000 1 1 1657.2700000000 100.0000000000 13 100 71.2307692307 False False 61 93 59 85 60 71 56 67 79 95 55 89 56 7632 1661.2400000000 129 7632 55 49 1660.7500000000 1661.6900000000 0.9400000000 295 7606 1.0000000000 1 1 1661.2400000000 100.0000000000 49 100 131.9183673469 False False 193 384 81 125 111 96 128 121 60 116 132 119 102 106 141 119 85 253 225 113 131 87 132 111 188 111 96 149 256 109 164 85 179 101 149 111 89 87 88 118 146 94 88 98 232 118 108 87 142 7633 1665.0600000000 129 7633 47 47 1664.7300000000 1665.4700000000 0.7400000000 296 2457 6.0000000000 1 1 1665.0600000000 100.0000000000 47 100 788.8085106382 False False 59 176 1706 817 624 1017 603 605 608 759 876 667 1163 812 1040 1175 281 378 353 759 1265 444 1411 1471 616 536 1210 189 325 122 1469 108 1743 1192 705 829 879 661 600 510 911 1203 875 687 1333 914 388 7634 1669.7800000000 129 7634 48 48 1669.3400000000 1670.2800000000 0.9400000000 298 3238 1.0000000000 1 1 1669.7800000000 100.0000000000 48 100 283.5000000000 False False 323 482 281 298 252 290 220 299 153 312 283 280 207 299 358 234 374 400 221 423 347 362 327 295 178 239 323 365 251 218 314 250 276 423 249 284 273 237 291 268 180 198 174 237 280 310 291 179 7635 1673.8400000000 129 7635 38 33 1673.3500000000 1674.5200000000 1.1700000000 301 15127 1.0000000000 1 1 1673.8400000000 100.0000000000 33 100 88.6969696969 False False 80 172 111 87 74 86 89 73 106 56 65 104 70 98 91 65 134 122 64 69 98 85 85 88 90 73 98 87 99 71 69 79 89 bd653469-55dc-4409-8ae5-a49fd4373018 NA170001 (classified unknown) A170001 101 True False False 1 7636 1681.3400000000 129 7636 48 48 1681.1700000000 1681.5400000000 0.3700000000 304 1755 0.8800000000 3 25 1681.3400000000 1513.3422753845 48 100 3385.0833333333 False False 2822 6703 2809 2891 2777 2848 3330 3254 2265 4507 3005 2924 3430 3371 4622 4442 3195 3712 3630 2205 4628 3423 3111 3147 3173 3399 3132 3348 3462 3320 2932 2633 4661 2911 3466 2986 2988 2801 4424 3911 3519 3400 3342 2808 2688 3141 3988 3000 7637 1688.7800000000 129 7637 52 52 1688.5500000000 1689.1000000000 0.5500000000 309 12515 1.0000000000 1 1 1688.7800000000 100.0000000000 52 100 555.4807692307 False False 747 982 759 545 577 588 609 567 68 469 461 682 172 516 673 552 390 689 111 826 625 615 577 540 685 598 602 491 590 606 559 466 516 682 707 496 557 549 568 492 576 500 606 70 284 695 611 823 644 643 478 451 7638 1698.6200000000 129 7638 55 55 1698.2500000000 1698.8600000000 0.6100000000 315 3192 1.6666666666 2 3 1698.6000000000 240.8953157977 55 100 952.0545454545 False False 1861 2839 1663 634 754 1050 560 695 1179 858 739 650 611 991 475 926 722 548 1166 467 461 2347 888 525 1212 1063 819 664 1043 832 804 1003 909 536 1034 1113 1444 1127 1190 641 952 1054 1413 624 434 992 651 1051 445 484 982 1329 1022 1238 649 71178e4d-023f-48c4-8185-e944e5e3fa19 Arabitol Polyol (Pentitol) M000588 101 D-(+)- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1 488-82-4 ChEBI:18333 C00532 27bccceb-7c09-4cb7-a5ab-891e281ca4da Arabitol (5TMS) A171012 101 C20H52O5Si5 14199-73-6 True False False 1 7639 1702.3800000000 129 7639 48 48 1702.1700000000 1702.5800000000 0.4100000000 316 3580 1.0000000000 3 9 1702.3800000000 831.9818092583 48 100 2777.8541666666 False False 1722 4587 5957 4894 882 2122 3551 1866 2001 798 2492 798 4127 1837 975 3481 4731 5164 6639 613 963 3956 2628 6886 1405 2297 1251 2394 2007 1591 1477 6531 1601 1893 1685 2610 900 1636 1603 6071 758 4461 4274 6469 1808 2215 575 2155 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 7640 1707.8000000000 129 7640 53 53 1707.6300000000 1708.0000000000 0.3700000000 319 3473 0.9818181818 3 55 1707.7700000000 14120.8905353002 53 100 36761.8301886792 False True 39844 40867 39830 41324 35369 37080 38253 21501 39770 24543 31563 39639 17052 42159 41784 41950 37799 39453 40976 27227 42275 40769 37860 22599 41430 40535 41211 44394 33519 34081 40691 40770 37023 38549 37835 40286 39899 35301 39031 39227 39923 32969 38022 39498 23375 30874 39836 38058 33062 36802 41428 36953 32309 7641 1712.2600000000 129 7641 35 33 1711.8100000000 1712.7100000000 0.9000000000 320 5168 1.0000000000 1 1 1712.2600000000 100.0000000000 33 100 90.4545454545 False False 92 264 58 113 61 73 95 101 60 80 119 100 85 77 83 76 86 95 83 79 80 102 75 107 70 101 78 88 75 80 84 84 81 c58e0717-cc79-44c4-84ae-5874893a1364 NA A174005 101 True False False 1 7642 1720.4500000000 129 7642 49 48 1720.0200000000 1720.6800000000 0.6600000000 324 3107 0.6666666666 10 30 1720.4500000000 365.9175690242 48 100 618.0625000000 False False 785 432 895 449 743 592 729 1008 547 174 832 794 523 460 359 367 744 752 667 1566 257 476 467 1337 817 551 682 1148 388 763 750 595 274 691 437 594 546 766 319 570 365 417 573 147 851 596 355 517 7643 1725.3200000000 129 7643 48 48 1725.0600000000 1725.6100000000 0.5500000000 327 1337 13.0000000000 1 1 1725.3200000000 100.0000000000 48 100 984.2083333333 False False 1174 2622 1491 792 856 748 1006 1142 426 711 1036 838 1091 723 743 1582 1621 1776 1269 294 778 1823 714 1024 817 1268 781 1527 785 1142 742 1192 656 557 774 1060 727 923 669 1252 442 955 953 1094 731 719 561 635 7644 1729.6400000000 129 7644 34 32 1729.1700000000 1730.1900000000 1.0200000000 328 11928 1.0000000000 1 1 1729.6400000000 100.0000000000 32 100 83.5000000000 False False 146 60 66 70 91 82 83 92 79 96 86 71 67 137 75 58 99 73 93 72 89 80 116 84 89 66 77 67 71 81 73 83 7a1c7e74-2392-4c09-b32b-842c27c44fbb NA176001 (classified unknown) A176001 101 C20H50O6Si5 True False False 1 7645 1736.9500000000 129 7645 48 48 1736.7800000000 1737.2500000000 0.4700000000 331 2595 1.0000000000 5 18 1736.9500000000 585.9485064300 48 100 1628.0208333333 False False 1792 4329 2236 1393 1438 1309 1618 1786 905 1572 1742 1452 1626 1417 1641 1969 2273 2010 1684 774 1722 2032 1547 1756 1459 1672 1440 1830 1235 1749 1417 1926 1570 1206 1385 1553 1339 1401 1489 1807 1190 1708 1618 1830 1306 1466 1339 1187 7646 1745.4900000000 129 7646 54 52 1744.8700000000 1746.0400000000 1.1700000000 333 2229 4.5000000000 1 2 1745.4600000000 355.8057218533 52 100 1463.4038461538 False False 1904 445 1502 1452 1792 1481 1893 80 2333 60 1706 711 65 2038 2004 1556 1279 1247 1299 604 1630 1673 3911 929 1298 1214 3123 2009 1478 1775 2606 1212 1775 2178 1558 1125 2041 1451 1445 1174 1852 1264 1546 79 1203 1235 1575 155 1827 1616 1323 1366 7647 1752.8800000000 129 7647 54 54 1752.2500000000 1753.2100000000 0.9600000000 335 7672 1.0000000000 1 1 1752.8800000000 100.0000000000 54 100 1480.6851851851 False False 1558 2699 1418 1489 1094 990 1074 1657 962 2184 2419 1034 2007 1105 167 1099 1242 1051 783 1116 3846 1955 785 988 10626 1017 956 1135 1072 1135 912 1076 999 1026 1199 1156 1612 987 2099 1085 964 988 1125 979 1186 3149 785 1224 1172 1618 980 1014 1087 872 7648 1756.8900000000 129 7648 47 44 1756.1400000000 1757.6900000000 1.5500000000 337 6144 1.0000000000 1 1 1756.8900000000 100.0000000000 44 100 317.4318181818 False False 510 620 466 267 264 259 403 473 475 394 361 172 198 352 687 455 379 125 384 170 422 286 397 210 541 147 389 288 550 185 100 209 332 245 348 82 393 279 263 183 295 213 94 102 e38abba6-d029-42a8-9cbe-fcef81c541c3 Arabinonic acid M000994 101 C5H10O6 InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4+/m1/s1 ChEBI:20912 C00502 7cefbf18-5bcd-4687-885e-a4b058111b1a Arabinonic acid (5TMS) A179001 101 C20H50O6Si5 True False False 1 7649 1761.1500000000 129 7649 23 23 1760.8400000000 1761.7500000000 0.9100000000 338 4697 0.2500000000 2 12 1761.1000000000 143.8451892302 23 100 94.6521739130 False False 102 250 123 78 80 86 112 58 70 127 81 117 83 78 83 66 83 83 137 77 73 73 57 7650 1765.1500000000 129 7650 49 46 1764.4300000000 1765.6000000000 1.1700000000 339 15104 1.0000000000 1 1 1765.1500000000 100.0000000000 46 100 363.0652173913 False False 112 114 393 327 439 233 182 405 511 324 231 311 401 1050 308 103 125 227 210 639 183 545 305 323 356 504 105 341 105 553 677 530 510 248 395 264 652 340 504 354 287 89 319 577 622 368 7651 1768.6900000000 129 7651 45 39 1768.1000000000 1769.5600000000 1.4600000000 339 13747 1.0000000000 1 1 1768.6900000000 100.0000000000 39 100 156.8205128205 False False 304 291 152 99 70 215 245 89 132 172 118 88 70 71 284 207 169 298 84 290 156 100 363 81 334 91 264 93 87 179 101 129 93 125 95 93 131 54 99 7652 1775.2000000000 129 7652 50 49 1774.5500000000 1775.5200000000 0.9700000000 340 12456 1.0000000000 1 1 1775.2000000000 100.0000000000 49 100 375.3061224489 False False 599 632 310 438 365 312 629 96 337 76 394 395 276 166 353 228 122 586 540 442 479 236 310 233 678 621 390 454 756 304 570 357 620 213 588 384 289 197 586 214 405 73 261 130 182 606 355 201 402 7653 1783.6800000000 129 7653 51 48 1783.0700000000 1784.3500000000 1.2800000000 342 11069 1.0000000000 1 1 1783.6800000000 100.0000000000 48 100 381.0833333333 False False 518 450 331 339 292 337 384 487 481 241 334 488 335 336 364 226 451 413 348 672 306 261 288 651 313 277 396 662 273 408 339 440 290 394 255 320 332 420 344 382 311 253 317 886 385 310 291 361 7654 1789.2800000000 129 7654 54 52 1788.4900000000 1789.7000000000 1.2100000000 345 2718 7.0000000000 1 1 1789.2800000000 100.0000000000 52 100 839.3269230769 False False 526 902 667 938 778 1025 914 55 1098 119 713 869 965 956 1027 922 1140 1172 93 629 1110 1008 610 1072 1173 1011 886 901 906 1023 1152 874 618 850 544 989 856 842 946 953 878 986 1087 113 743 849 918 720 916 927 913 763 7655 1793.1200000000 129 7655 34 30 1792.7400000000 1793.5400000000 0.8000000000 346 6843 1.0000000000 1 1 1793.1200000000 100.0000000000 30 100 120.7666666666 False False 83 219 88 143 110 81 208 128 186 80 99 133 58 108 64 95 117 74 92 96 208 100 189 112 109 170 171 93 75 134 7656 1800.0400000000 129 7656 8 7 1799.7600000000 1800.3400000000 0.5800000000 347 5035 17.0000000000 1 1 1800.0400000000 100.0000000000 7 100 220.8571428571 False False 175 217 168 257 296 223 210 8f5d336a-442d-434a-9fb0-e400ff74e343 Citric acid Acid (Tricarboxylic) M000069 101 no C6H8O7 InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) 77-92-9 ChEBI:30769 C00158 citrate 5cb91881-3359-4fbb-a8e4-dd2f007f01ba Citric acid (4TMS) A182004 101 C18H40O7Si4 True False False 1 7657 1802.5500000000 129 7657 48 48 1802.0900000000 1803.4200000000 1.3300000000 347 2940 0.8550724637 4 69 1802.5500000000 4904.3040637400 48 100 40399.7083333333 False False 24533 36606 67151 33041 44406 45238 28189 31633 57006 72548 40063 40269 25866 45764 81468 29023 53680 23334 24086 24975 85584 33618 56323 51182 21665 31471 49684 32006 36852 21640 32039 13784 67940 40000 32399 28545 37027 21632 73812 29626 44778 23483 32152 39434 35821 50322 58573 28915 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 7658 1811.5800000000 129 7658 48 48 1811.2800000000 1812.3700000000 1.0900000000 348 162 0.9237288135 5 118 1811.6000000000 24666.0958658021 48 100 193819.7708333330 False False 185920 183664 188186 168518 183411 168973 181227 187303 212983 249973 186707 167640 185035 193358 288402 184214 187623 186590 188862 187185 254065 194517 215372 185211 173863 171919 187476 185732 181537 178465 168897 185470 248783 187795 195463 182843 179163 192161 251769 186921 217557 170041 185035 185147 185831 191055 223126 172361 7659 1814.0800000000 129 7659 8 8 1813.7100000000 1814.5700000000 0.8600000000 348 326 5.0000000000 1 1 1814.0800000000 100.0000000000 8 100 66549.3750000000 False False 56 89118 81987 50024 76069 84858 56805 93478 7660 1815.6300000000 129 7660 33 33 1814.9100000000 1816.2300000000 1.3200000000 348 163 0.8461538461 1 39 1815.5500000000 16622.7356372411 33 100 126319.5151515150 False False 158783 30927 146405 121452 129724 115438 158038 143 178455 165 77 154861 119996 160417 164 168907 183196 194682 151784 136101 158037 179232 147419 119797 156828 147193 162350 173496 152 144698 148376 160750 160501 7661 1818.9200000000 129 7661 36 28 1817.6500000000 1819.9600000000 2.3100000000 349 9123 1.0000000000 1 1 1818.9200000000 100.0000000000 28 100 6849.5714285714 False False 117 188993 118 74 82 99 114 197 99 127 121 63 64 76 120 136 132 154 84 81 110 98 59 120 55 130 94 71 7662 1827.4200000000 129 7662 358 47 1820.2900000000 1834.1800000000 13.8900000000 352 7658 1.0000000000 1 1 1827.4200000000 100.0000000000 47 100 213.0638297872 False False 368 845 152 172 154 130 243 202 165 92 226 128 155 84 89 190 597 341 163 463 163 321 78 189 162 155 142 340 154 257 176 201 148 142 96 122 91 178 103 205 131 249 749 195 110 116 82 7663 1835.0900000000 129 7663 26 23 1834.5400000000 1835.8200000000 1.2800000000 354 7575 1.0000000000 1 1 1835.0900000000 100.0000000000 23 100 127.9130434782 False False 77 97 78 241 73 381 107 90 100 61 379 99 74 85 112 59 83 67 73 397 62 57 90 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 7664 1839.8500000000 129 7664 47 47 1839.3900000000 1840.1700000000 0.7800000000 358 1898 0.7540983606 3 61 1839.8300000000 5361.6231639230 47 100 18105.6170212766 False False 14595 18117 14735 21046 23181 17667 17017 7609 15111 27731 19791 23681 18846 15672 21518 19973 20143 18273 15071 14902 24284 22726 32879 16577 18124 19452 22525 15643 18596 19074 10872 13151 14955 17543 22286 22400 14785 8944 20220 10447 18255 23512 4479 21689 25772 11206 15889 7665 1844.1800000000 129 7665 34 33 1843.0300000000 1844.6500000000 1.6200000000 360 15170 1.0000000000 1 1 1844.1800000000 100.0000000000 33 100 146.9393939393 False False 75 92 69 72 84 213 75 345 297 168 67 122 359 84 285 120 262 94 81 86 108 95 88 85 87 88 495 255 103 73 83 122 117 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 7666 1848.4500000000 129 7666 48 48 1848.2500000000 1848.9300000000 0.6800000000 362 2151 0.8630136986 9 73 1848.4500000000 2097.6880148313 48 100 6231.3750000000 False False 9190 20969 9623 3244 3121 4136 2544 5088 2582 7685 3457 2088 6094 6103 5733 5259 37701 8003 3850 4708 9443 4506 4345 5168 3802 3258 5370 7376 1530 9032 3191 8197 9235 3537 4179 5099 4224 3282 8270 4764 5427 5534 2771 6184 3898 5374 6238 4694 7667 1854.6400000000 129 7667 49 48 1854.1600000000 1854.9500000000 0.7900000000 365 2288 0.4000000000 4 10 1854.5200000000 943.3290408354 48 100 1717.0416666666 False False 1585 2871 1417 2155 2111 1717 2322 2263 1241 534 2883 2390 2145 1244 669 2710 171 2190 2464 667 595 2948 1746 2126 2072 2162 1612 1852 2157 1241 2445 1301 376 2054 1583 2167 1528 2349 438 2377 484 2031 2949 1451 1866 1397 539 823 7668 1857.7100000000 129 7668 57 47 1856.6700000000 1858.6200000000 1.9500000000 365 2352 2.0000000000 1 1 1857.7100000000 100.0000000000 47 100 1352.5957446808 False False 1821 2843 1898 196 94 281 252 510 439 2113 249 525 767 2876 216 23370 801 144 2535 2662 332 567 538 258 147 767 696 220 1464 485 560 2630 131 607 436 202 146 2461 1782 56 566 171 1076 162 465 1476 579 7669 1862.8200000000 129 7669 15 14 1862.1700000000 1863.3100000000 1.1400000000 368 9873 1.0000000000 1 1 1862.8200000000 100.0000000000 14 100 175.0714285714 False False 308 449 86 83 70 84 79 82 147 80 270 278 55 380 7670 1866.4000000000 129 7670 47 46 1865.9100000000 1866.7300000000 0.8200000000 370 8436 1.0000000000 1 1 1866.4000000000 100.0000000000 46 100 1342.8260869565 False False 828 1785 703 1006 2145 1122 1637 381 1267 2141 1174 1523 1206 2080 1105 1078 1767 1205 1586 1282 1859 1337 3478 592 1031 1365 1707 773 1093 1340 1439 1624 1080 1642 1695 1436 792 1052 159 469 837 1202 2361 2260 1539 587 7671 1869.4900000000 129 7671 31 27 1868.1500000000 1870.0900000000 1.9400000000 371 6941 1.0000000000 1 1 1869.4900000000 100.0000000000 27 100 349.0740740740 False False 2348 176 76 561 268 83 81 125 84 174 1123 134 124 99 1313 112 135 112 215 84 456 154 691 93 108 128 368 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 7672 1874.7300000000 129 7672 52 52 1874.2800000000 1875.0300000000 0.7500000000 372 733 0.8484848484 5 33 1874.6900000000 4516.2202903583 52 100 11747.7884615385 False False 18548 38657 16515 7574 6544 7996 7294 54 10403 3815 11317 8457 5766 11354 9520 10777 10108 160 62201 35582 8652 8182 15294 9523 8126 15163 7694 8067 10083 31726 5289 16881 7066 16710 16512 7300 8376 9886 7642 7829 12864 9664 211 8733 110 10866 6303 15178 8238 9999 11423 8653 7673 1877.9200000000 129 7673 8 8 1877.7000000000 1878.0500000000 0.3500000000 372 13381 1.0000000000 1 1 1877.9200000000 100.0000000000 8 100 123.6250000000 False False 76 138 60 126 211 137 185 56 7674 1883.2900000000 129 7674 32 27 1882.5800000000 1884.0700000000 1.4900000000 373 12040 1.0000000000 1 1 1883.2900000000 100.0000000000 27 100 94.8518518518 False False 94 65 101 100 80 108 96 120 92 105 88 140 93 100 96 85 101 123 82 102 95 72 64 112 85 74 88 7675 1888.2700000000 129 7675 62 42 1887.0900000000 1889.5600000000 2.4700000000 376 10663 1.0000000000 1 1 1888.2700000000 100.0000000000 42 100 140.9047619047 False False 149 189 158 136 64 102 64 268 55 155 91 112 96 159 125 119 113 1006 89 102 107 124 69 78 116 124 98 117 181 152 127 121 129 83 119 159 151 129 132 107 77 66 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 0a2b3536-2245-4c0e-bdbc-495766eeec67 Glucose (1MEOX) (5TMS) BP A191001 101 C22H55NO6Si5 True False False 1 7676 1895.5700000000 129 7676 48 48 1895.3000000000 1895.7800000000 0.4800000000 380 577 0.6153846153 4 13 1895.5100000000 570.4012149042 48 100 1970.4583333333 False False 2898 5708 2294 1019 967 1302 1013 1612 688 1520 1343 929 1739 1615 1814 1573 9741 5161 1270 1343 2423 1370 1361 2348 1185 1280 1371 5310 798 2630 1297 2675 2436 1173 1271 1514 1258 1125 2226 1366 1392 1506 915 2888 1074 1592 1904 1345 7677 1901.2600000000 129 7677 78 55 1899.5300000000 1902.6600000000 3.1300000000 382 7800 1.0000000000 1 1 1901.2600000000 100.0000000000 55 100 276.7454545454 False False 102 440 197 304 360 238 306 181 252 359 336 263 165 283 363 236 251 324 170 299 296 142 220 347 955 240 283 336 332 298 250 301 227 296 328 275 195 135 249 328 318 285 279 132 371 204 174 171 343 339 179 257 348 110 249 ed1d1e61-fefb-430a-afdc-d1f4a957fc3d Mannitol Polyol (Hexitol) M000687 101 D- C6H14O6 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 69-65-8 ChEBI:16899 C00392 mannitol 17ebbe6c-f35a-4ae9-bb74-8f669ec70581 Mannitol (6TMS) A193002 101 C24H62O6Si6 True False False 1 7678 1907.2400000000 129 7678 50 48 1906.3600000000 1907.9100000000 1.5500000000 385 5350 0.2000000000 3 15 1907.7600000000 2014.4179469336 48 100 581.9166666666 False False 1152 2221 1201 493 421 408 509 714 360 190 607 520 534 422 352 589 1351 938 599 261 284 676 405 588 473 630 412 756 394 832 491 1182 436 549 342 556 299 632 258 500 165 424 494 880 475 413 246 298 7679 1913.8200000000 129 7679 58 55 1912.8700000000 1916.5700000000 3.7000000000 386 2268 1.5000000000 2 2 1913.8600000000 100.0000000000 55 100 1654.9818181818 False False 5357 11573 1537 506 1141 1254 1037 83 6969 624 1313 702 63 669 3122 1429 1809 902 1248 950 451 4683 799 519 504 1076 529 1114 4045 909 654 1643 1111 2578 4246 673 5398 872 839 492 1437 840 1059 610 741 439 498 324 1202 771 2589 1580 2058 514 939 7680 1919.7400000000 129 7680 24 23 1918.8500000000 1920.3400000000 1.4900000000 389 15310 1.0000000000 1 1 1919.7400000000 100.0000000000 23 100 112.7391304347 False False 108 76 121 63 131 161 172 210 100 148 166 52 113 104 87 119 105 69 83 63 121 115 106 7681 1929.1600000000 129 7681 50 48 1928.4600000000 1929.8700000000 1.4100000000 391 3228 2.0000000000 1 1 1929.1600000000 100.0000000000 48 100 827.6875000000 False False 601 1229 731 853 931 729 886 617 730 1021 895 753 888 1043 821 975 919 856 698 1259 927 715 975 1029 805 830 879 882 766 793 801 539 739 652 920 725 885 659 827 829 631 913 970 336 794 958 690 825 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 7682 1939.9200000000 129 7682 48 48 1939.1700000000 1940.4000000000 1.2300000000 397 1378 0.7956204379 6 137 1939.9200000000 22791.3163370902 48 100 114659.7083333330 False False 137066 198276 104534 91906 112764 106241 148410 163110 59423 39378 125941 110302 155970 83574 34157 205317 101526 199001 192714 216154 37860 200412 67525 128045 137105 183380 73005 191940 89738 119412 87227 120730 32599 77075 95762 145137 84267 158269 32504 186537 27580 107500 119046 109475 122144 67461 25320 90847 7683 1943.4600000000 129 7683 9 7 1943.0300000000 1943.8600000000 0.8300000000 398 12490 1.0000000000 1 1 1943.4600000000 100.0000000000 7 100 145.2857142857 False False 106 110 106 114 225 225 131 86853840-8490-4c46-9a98-0493810bcbc2 Gulonic acid Acid (Hexonic) M000598 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m1/s1 C00817 gulonate ffcc7b49-5d41-4f7b-aba3-0844d450ca1a Gulonic acid (6TMS) A196001 101 C24H60O7Si6 True False False 1 7684 1946.1200000000 129 7684 49 48 1945.8000000000 1946.8800000000 1.0800000000 399 396 0.3061224489 5 49 1946.0100000000 10605.9165801437 48 100 4288.3125000000 False False 17216 37676 9594 1799 1443 1765 3649 4056 1204 1541 3052 2968 2709 1286 1595 1024 14968 1728 1129 225 1764 4246 1049 5983 1408 2543 1300 3929 1810 12965 2020 14508 1702 1356 1604 3314 1738 3104 1473 1094 1016 3028 1944 13726 2109 1540 1445 1494 7685 1952.9000000000 129 7685 76 48 1950.3200000000 1955.8300000000 5.5100000000 400 9725 1.0000000000 1 1 1952.9000000000 100.0000000000 48 100 304.6666666666 False False 136 82 158 219 247 145 232 70 686 197 498 304 424 227 181 171 59 800 100 1101 188 680 232 325 261 223 57 1197 251 83 100 223 452 185 322 203 180 203 82 66 219 268 167 1483 270 78 242 347 7686 1961.7000000000 129 7686 50 47 1961.1400000000 1962.4400000000 1.3000000000 403 8286 1.0000000000 1 1 1961.7000000000 100.0000000000 47 100 380.6808510638 False False 511 1012 1132 226 276 396 308 740 352 536 335 338 171 325 258 865 346 314 338 363 717 221 379 288 312 231 581 283 418 280 433 332 335 225 332 256 428 251 282 184 211 314 391 409 293 193 171 7687 1971.8100000000 129 7687 30 24 1971.1500000000 1972.6900000000 1.5400000000 405 5125 1.0000000000 1 1 1971.8100000000 100.0000000000 24 100 80.1250000000 False False 78 100 80 123 62 59 79 72 160 74 77 62 99 86 67 77 55 114 67 65 58 82 72 55 ef258448-bb27-433e-84f8-8891061b9358 Galactonic acid Acid (Hexonic) M000596 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1 576-36-3 ChEBI:16534 C00880 galactonate fd9fb30f-5f8d-486c-815c-90749331bb20 Galactonic acid (6TMS) A199002 101 C24H60O7Si6 True False False 1 7688 1977.2000000000 129 7688 48 48 1976.9200000000 1977.4200000000 0.5000000000 407 128 0.8800000000 6 50 1977.1600000000 1724.0348989312 48 100 3731.5000000000 False False 2795 5622 3612 3720 3586 3789 3555 3703 3096 4221 4387 3686 4377 3630 4286 4852 3370 4392 3664 1810 4384 4469 4322 4378 3240 3402 4390 4541 3607 2962 3387 2234 4049 3520 3809 3730 3745 3064 3868 4423 2676 3833 4143 3064 3496 4000 3290 2933 c48e2479-ae80-43fd-8aeb-fc691d866f5b NA A199009 101 C22H54O6Si5 True False False 1 7689 1986.7000000000 129 7689 48 48 1986.4000000000 1987.0900000000 0.6900000000 411 683 0.6666666666 7 24 1986.7200000000 835.2023707028 48 100 2174.0833333333 False False 2871 5567 2603 1774 2015 1737 2600 3028 1036 769 2474 1864 2910 1350 617 4351 2691 3966 3556 4034 805 3538 1236 2495 2333 3289 1395 3327 1707 2328 1690 2505 607 1214 1494 2542 1411 2670 567 3141 483 2026 2138 2319 1958 1287 477 1561 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 7690 1997.3400000000 129 7690 46 46 1997.0000000000 1997.8800000000 0.8800000000 413 453 0.8606557377 15 122 1997.3900000000 2778.7067693413 46 100 12033.1956521739 False False 19401 27041 8287 10081 10733 13459 14675 5217 9682 15767 11135 11939 8706 10801 13227 25307 14037 11761 11672 19544 10193 15767 7967 11757 9421 16484 11478 12829 9860 11761 10462 7097 9248 10682 9704 9353 10727 13964 5385 10050 13868 17258 11038 9259 8230 7213 7ea76895-67f0-4353-9087-42b96445a09e similar to Inositol (6TMS) A202004 101 C24H60O6Si6 True False False 1 7691 2005.3600000000 129 7691 50 48 2004.9500000000 2005.9900000000 1.0400000000 415 5692 0.6666666666 4 6 2005.2400000000 290.8684990999 48 100 473.7916666666 False False 617 1328 650 400 391 403 494 631 230 220 505 433 618 318 233 789 676 743 653 588 221 794 296 497 510 628 355 707 373 573 394 534 202 346 368 519 357 597 168 635 125 441 449 489 488 291 175 290 7692 2026.5400000000 129 7692 74 48 2025.3800000000 2027.3500000000 1.9700000000 423 9163 1.0000000000 1 1 2026.5400000000 100.0000000000 48 100 142.1041666666 False False 108 185 150 141 134 122 142 143 107 169 161 102 158 144 160 160 89 154 127 139 161 191 377 137 114 146 179 138 129 98 121 108 148 164 123 123 112 143 156 135 130 120 191 116 101 133 135 97 ba71c79b-c9b1-451a-a5be-b480b5cc7d0c Palmitic acid Acid (Fatty acid trimethylsilyl ester) M000483 101 n- C16H32O2 InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) 57-10-3 CHEBI:15756 C00249 palmitic acid e8976ad5-04d7-4c42-8897-efcb2ca0a171 Hexadecanoic acid (1TMS) A205001 101 C19H40O2Si True False False 1 7693 2044.2500000000 129 7693 55 55 2043.8500000000 2044.4600000000 0.6100000000 429 3725 0.4666666666 2 15 2044.2300000000 5232.5192923976 55 100 3628.9818181818 False False 2988 2790 3150 3991 3445 3184 3538 2977 3164 3809 3307 3543 2830 3421 3167 3405 3722 3181 4290 3153 3931 2927 3129 2962 3398 3863 3505 15166 3639 3286 3427 3572 3232 3459 3295 3234 3606 3252 3507 3544 3317 3438 3619 3905 3005 4645 4111 2918 3060 3346 3218 3710 3384 3720 3209 7694 2056.3600000000 129 7694 8 7 2056.1800000000 2057.0500000000 0.8700000000 433 6183 1.0000000000 1 1 2056.3600000000 100.0000000000 7 100 96.4285714285 False False 106 161 96 80 75 101 56 7695 2061.6800000000 129 7695 46 40 2060.9100000000 2062.2300000000 1.3200000000 435 6082 1.0000000000 1 2 2061.6100000000 483.2174699483 40 100 441.5500000000 False False 605 188 490 354 243 483 172 739 174 992 527 679 79 238 788 795 245 742 910 264 884 166 266 351 1109 131 377 501 238 85 635 363 495 226 108 243 711 654 305 107 7696 2070.8100000000 129 7696 48 48 2070.4500000000 2071.0100000000 0.5600000000 438 2804 0.8369565217 3 92 2070.8100000000 4967.9309745959 48 100 11246.4791666667 False False 9921 19653 11403 11499 11698 10034 12961 11492 9255 10498 12401 10410 13206 11873 8073 15237 11749 12834 12790 15360 8322 14048 11940 14934 9600 12264 12233 13503 11285 7571 11084 10110 6622 10401 11178 11631 10641 10543 7995 14850 5971 11065 11490 9332 11064 9960 7660 10187 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 7697 2078.4900000000 129 7697 48 48 2078.0200000000 2078.8800000000 0.8600000000 441 3994 0.8066298342 3 181 2078.5000000000 44082.5846444736 48 100 166395.4583333330 False False 93626 204151 90687 160860 155378 160009 220818 193563 151293 144415 153829 188492 214098 180162 121736 240925 84830 217470 225361 235808 135237 220368 158558 201901 223025 206341 165940 257727 160639 114228 156330 83685 124775 141333 192741 203071 186362 169181 121850 229371 90563 168394 157865 81644 164029 160030 103836 170447 12d39077-7a6c-4ba8-9ebb-cfff87cd9770 NA211001 A211001 101 True False False 1 7698 2090.0200000000 129 7698 48 48 2089.6100000000 2090.2700000000 0.6600000000 445 858 0.8275862068 4 29 2090.0000000000 8834.8226715660 48 100 5327.5000000000 False False 6936 14709 7633 4477 4491 4742 5587 5379 2441 4835 5696 4999 5529 4554 4676 6127 8524 5905 5582 3820 5104 6118 4927 6355 4519 5048 4811 6598 4562 6143 4638 6770 4508 4056 4876 5111 4628 4361 4758 5703 3305 5236 5225 3452 4750 5288 4055 4173 1ee4abba-feaa-4032-b9d3-b960ce150775 NA A211007 101 True False False 1 7699 2105.5200000000 129 7699 53 48 2105.1000000000 2106.0600000000 0.9600000000 449 4283 1.0000000000 3 4 2105.5300000000 117.7249656162 48 100 265.2916666666 False False 270 510 258 266 253 243 308 289 94 253 236 283 305 246 258 401 279 340 359 178 294 314 252 310 259 290 243 379 256 221 284 251 225 224 314 263 254 276 215 301 180 276 226 134 173 248 210 233 2395861c-e5f9-4278-abed-474743154c45 NA213001 A213001 101 True False False 1 7700 2112.4900000000 129 7700 49 48 2111.9600000000 2112.8000000000 0.8400000000 450 4297 0.8571428571 4 7 2112.4900000000 137.4795145952 48 100 500.2500000000 False False 529 1135 428 437 428 402 436 433 276 584 453 402 486 534 558 512 714 672 467 271 631 472 397 722 454 435 466 749 330 585 484 572 577 342 563 446 456 322 633 561 518 518 431 439 345 514 454 439 0aeccb48-4fb5-4c79-8e80-2bfdc2703b65 NA A214003 101 True False False 1 7701 2118.8800000000 129 7701 51 48 2118.1500000000 2119.4700000000 1.3200000000 452 1798 0.6250000000 4 8 2118.8500000000 182.4601526990 48 100 428.2500000000 False False 473 1125 261 382 324 330 337 275 183 585 309 294 375 520 517 383 586 550 376 129 603 328 505 706 348 353 364 678 302 463 405 509 626 298 481 315 395 232 705 536 454 474 324 338 235 424 453 388 7702 2130.2300000000 129 7702 48 48 2129.9200000000 2130.7700000000 0.8500000000 456 2650 0.8958333333 4 48 2130.2300000000 1830.0621384242 48 100 4987.3750000000 False False 5259 4904 5281 5010 4521 5150 4815 5590 4839 4969 5353 5128 5273 4809 4495 5120 5711 5517 5578 6055 4812 5951 5056 5461 4343 4926 5168 5582 5214 4141 5045 4796 4341 4712 4746 5253 5374 5181 4765 5633 3197 4842 4741 4369 5017 4853 4135 4363 7703 2136.8000000000 129 7703 48 48 2136.1800000000 2137.2500000000 1.0700000000 457 1624 0.9180327868 2 61 2136.8000000000 5443.1269273852 48 100 255809.2291666670 False False 274529 164916 262961 273965 259650 268013 254715 258025 260914 270638 256692 273505 253571 259737 277884 230154 243762 261535 247650 221708 267199 244145 263292 239807 259710 241270 248843 250782 268963 247939 268449 277189 254778 271060 272401 268479 277527 274714 265971 224565 186785 262602 251319 248561 287458 267495 258836 254180 52da2f72-199e-4cd2-b190-f9f74f93e5bd NA A216006 101 True False False 1 7704 2151.5800000000 129 7704 49 48 2151.1100000000 2151.9100000000 0.8000000000 462 4449 0.6666666666 6 9 2151.5800000000 518.8150782364 48 100 1257.5000000000 False False 1258 2305 1409 1279 1265 1124 1389 1253 1002 1043 1223 1199 1431 1002 909 1714 1440 1799 1346 1778 822 1634 1164 1747 1265 1486 1124 1863 1232 986 1224 1177 897 1060 1187 1286 1218 1158 758 1510 712 1126 1263 925 1258 1217 883 1010 7705 2156.6700000000 129 7705 51 40 2155.5800000000 2157.7200000000 2.1400000000 463 8069 1.0000000000 1 1 2156.6700000000 100.0000000000 40 100 113.1500000000 False False 131 234 147 102 100 106 112 113 76 100 138 125 117 73 84 108 114 181 85 183 60 88 115 98 194 71 75 92 140 139 105 101 127 100 138 101 122 84 63 84 d4756d31-7fa6-4d7f-80cf-c84044571903 Glycerophosphoglycerol Polyol (Phosphate) M000834 101 no C6H15O8P InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12) ChEBI:5457 C03274 c0b6329f-b055-480b-8da0-d13dc42f7e27 Glycerophosphoglycerol (5TMS) A218002 101 C21H55O8PSi5 True False False 1 7706 2165.4000000000 129 7706 53 48 2164.8100000000 2165.8500000000 1.0400000000 466 5753 0.3000000000 3 10 2165.3600000000 1084.3020486630 48 100 491.0416666666 False False 221 390 161 654 319 513 522 469 452 471 359 418 619 456 934 651 125 643 481 592 472 393 502 616 414 464 549 639 511 263 768 220 452 1070 669 490 595 518 568 408 184 439 351 359 451 626 877 252 7707 2174.2000000000 129 7707 50 48 2173.7400000000 2174.7200000000 0.9800000000 467 6353 2.0000000000 1 1 2174.2000000000 100.0000000000 48 100 438.6666666666 False False 440 696 387 380 437 474 513 472 437 463 468 461 502 432 360 519 431 499 452 498 334 494 383 589 314 492 457 586 396 260 410 319 409 449 434 374 451 445 387 585 218 488 408 328 451 491 407 376 7708 2181.5400000000 129 7708 60 39 2180.1300000000 2182.7700000000 2.6400000000 469 11811 1.0000000000 1 1 2181.5400000000 100.0000000000 39 100 85.0256410256 False False 75 96 76 73 81 123 68 94 96 106 67 65 89 63 59 98 94 123 64 56 122 66 64 93 96 53 88 94 108 100 82 101 95 73 85 75 71 95 89 7709 2188.0200000000 129 7709 101 55 2186.5400000000 2190.0900000000 3.5500000000 470 13003 1.0000000000 1 1 2188.0200000000 100.0000000000 55 100 142.0909090909 False False 168 147 111 144 132 79 171 123 101 159 159 213 129 115 344 143 108 156 114 226 307 112 88 183 69 122 117 204 75 80 108 145 93 223 173 88 132 103 108 183 161 93 116 86 161 130 118 136 241 155 247 75 96 106 139 7710 2193.0800000000 129 7710 50 39 2192.4600000000 2194.2300000000 1.7700000000 472 14150 1.0000000000 1 1 2193.0800000000 100.0000000000 39 100 139.8974358974 False False 145 373 61 106 118 131 166 203 152 85 121 219 188 297 100 153 91 108 72 114 121 120 68 200 123 141 161 134 161 149 70 185 57 84 172 137 159 78 133 7711 2199.8500000000 129 7711 63 55 2199.2600000000 2200.5400000000 1.2800000000 475 6104 1.0000000000 1 1 2199.8500000000 100.0000000000 55 100 245.6909090909 False False 206 293 262 253 214 257 284 145 246 180 217 201 146 295 207 272 299 238 281 286 204 241 272 275 331 273 291 296 293 172 202 280 306 263 238 274 236 241 290 230 300 246 274 223 248 186 182 186 264 273 216 211 261 238 215 7712 2206.1600000000 129 7712 40 31 2205.4500000000 2207.3200000000 1.8700000000 476 7478 1.0000000000 1 1 2206.1600000000 100.0000000000 31 100 112.8709677419 False False 98 315 134 77 65 94 74 103 80 111 90 142 225 119 186 69 88 108 89 86 209 104 137 77 124 86 81 83 106 72 67 7713 2216.3500000000 129 7713 48 48 2215.8000000000 2216.8800000000 1.0800000000 477 1362 0.7857142857 4 14 2216.3600000000 465.9938968825 48 100 1185.0416666666 False False 929 1920 1188 1295 1241 1175 1312 1192 937 1138 1424 1330 1318 1148 840 1591 1375 1586 1473 1720 901 1596 1605 1108 1181 1061 1608 1274 797 1113 951 958 1100 1169 1254 1225 1159 985 1504 666 92 1249 1181 814 1192 1248 752 1007 c6a8783c-05d6-4101-ac8d-a24671bbcf2e D222462 A222008 101 True False False 1 7714 2223.1400000000 129 7714 48 48 2222.7700000000 2223.5500000000 0.7800000000 478 5096 0.9090909090 4 11 2223.1400000000 233.3697047086 48 100 582.2083333333 False False 436 877 526 619 573 554 688 594 463 518 648 616 682 548 497 768 525 716 625 900 495 700 720 760 520 584 555 764 587 407 587 438 477 535 508 605 591 558 482 748 359 614 573 386 614 536 424 446 cd7993ea-ad14-452a-a907-33376cc98790 Stearic acid Acid (Fatty acid trimethylsilyl ester) M000485 101 n- C18H36O2 InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) 57-11-4 ChEBI:28842 C01530 stearic acid f634c736-39e8-4323-8155-fa3cc26ac9e3 Octadecanoic acid (1TMS) A225002 101 C21H44O2Si True False False 1 7715 2241.2000000000 129 7715 55 55 2240.3900000000 2241.9400000000 1.5500000000 483 3269 1.0000000000 2 11 2240.9800000000 1195.4765034241 55 100 6613.8000000000 False False 5071 5677 5513 6971 7112 5357 6738 5015 5331 6011 7937 8980 5388 5644 6989 5596 6147 7697 7850 6776 7800 4514 5401 6621 5465 6946 5702 13582 6184 7239 6423 6358 5623 8146 6778 6011 5936 6560 6632 8010 5624 6630 5539 9075 6615 6543 8734 5035 6914 7084 6962 6280 5715 6207 7071 52456612-1df9-4cf8-b114-6e9b1ef19f2c NA A228001 101 True False False 1 7716 2255.8900000000 129 7716 49 48 2255.2200000000 2256.5600000000 1.3400000000 488 4739 0.1875000000 3 16 2255.5800000000 786.0017657652 48 100 501.5208333333 False False 506 890 551 512 464 447 538 472 327 476 541 444 473 514 492 606 542 588 564 535 476 594 523 603 416 506 520 616 421 427 521 416 448 474 517 520 517 431 451 574 325 480 496 351 550 491 474 453 7717 2263.2000000000 129 7717 47 46 2262.5700000000 2263.8300000000 1.2600000000 490 5900 3.0000000000 1 2 2263.2100000000 199.5930711310 46 100 685.0000000000 False False 952 1007 554 614 623 595 636 616 374 683 628 1075 544 590 970 1007 1002 704 915 499 726 557 1127 683 606 800 1040 845 476 669 475 672 560 711 614 730 409 768 310 694 604 525 660 826 416 419 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 7718 2278.1700000000 129 7718 48 48 2277.5600000000 2278.5300000000 0.9700000000 492 1494 0.8173913043 2 115 2278.2100000000 29304.7852509551 48 100 175695.9791666670 False False 147654 168667 179362 178286 184633 180786 189852 183231 172530 185409 191345 182901 191406 185710 156052 183706 191785 190638 194354 180426 157920 194818 186629 194450 166712 188566 187372 192096 182433 128177 190982 145374 148702 188234 180624 187917 184122 181333 146054 195245 106312 180478 188873 128011 181576 185500 147221 168943 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 7719 2283.7400000000 129 7719 53 52 2282.3800000000 2284.6000000000 2.2200000000 493 2494 0.6338028169 5 71 2283.7700000000 4113.3974232277 52 100 11475.9423076923 False False 9724 17030 9942 11601 11954 12597 15013 12871 235 10892 12371 13262 548 12539 12753 11765 10094 16527 88 12314 14974 14174 16847 11103 14345 12524 15745 10934 13618 12962 13480 12624 7371 13469 9795 10549 12550 11592 13230 13346 11554 10222 15922 122 6797 13091 12625 8276 13503 13976 10534 10775 7ec01dd6-9d05-4efe-bbdf-8fac91fd5b0b similar to Glycerolaldopyranosid (6TMS) A231002 101 True False False 1 7720 2288.4500000000 129 7720 31 28 2287.5800000000 2289.2100000000 1.6300000000 495 6653 0.6250000000 3 8 2288.2600000000 910.6501166349 28 100 597.1428571428 False False 1864 1884 2266 1271 111 491 67 2514 98 175 98 84 153 72 1203 1952 87 100 73 71 66 88 149 60 81 1508 66 68 202e4ec3-8441-447c-9298-cec00ed974f5 D230150 A230012 101 True False False 1 7721 2293.6800000000 129 7721 48 48 2293.2300000000 2293.9900000000 0.7600000000 499 3876 0.6666666666 5 21 2293.6100000000 904.0064783980 48 100 1714.8750000000 False False 1196 2419 1401 1772 1601 1661 2193 1114 1564 1618 1959 2004 1639 1843 1179 2486 1345 2140 2027 2566 1281 2224 1805 2118 1708 2056 1740 2255 1722 1094 1838 894 1328 1593 1757 1884 1895 1645 1315 2425 983 1783 1862 1118 1802 1540 1262 1660 7722 2300.8900000000 129 7722 50 48 2299.9000000000 2301.7000000000 1.8000000000 500 10642 1.0000000000 1 1 2300.8900000000 100.0000000000 48 100 400.0000000000 False False 253 592 180 472 378 369 384 294 196 586 451 279 352 583 748 548 195 170 492 271 529 404 506 269 263 403 403 301 497 258 459 133 507 566 600 394 365 268 856 587 211 458 420 153 269 470 604 254 7723 2311.8400000000 129 7723 9 9 2311.5300000000 2312.0700000000 0.5400000000 502 11836 1.0000000000 1 1 2311.8400000000 100.0000000000 9 100 76.5555555555 False False 64 71 65 93 79 74 80 71 92 7724 2319.8300000000 129 7724 50 46 2319.0200000000 2320.3400000000 1.3200000000 504 13020 1.0000000000 1 1 2319.8300000000 100.0000000000 46 100 436.8695652173 False False 347 739 244 509 483 308 594 206 366 268 620 610 427 483 718 250 426 583 352 181 676 461 284 595 714 342 582 394 381 360 361 115 163 422 518 497 333 161 842 293 537 740 448 283 230 650 cdf15815-3903-4fe0-9548-093eea1d517f NA A234001 101 True False False 1 7725 2326.5200000000 129 7725 56 55 2325.8700000000 2327.0000000000 1.1300000000 505 0 0.6296296296 6 27 2326.4900000000 3165.8037536699 55 100 2346.9636363636 False False 4351 2489 1146 1263 3158 1354 694 144 8251 5097 3228 517 199 2065 9219 1185 4959 748 3934 1480 1355 6785 828 1334 1747 2117 2219 1761 6998 1688 221 3368 927 3406 197 1986 8060 1233 1356 376 1320 482 1520 448 1223 1089 818 2224 3857 1267 506 2199 7368 920 399 7726 2342.5200000000 129 7726 48 48 2342.0300000000 2343.2000000000 1.1700000000 512 2643 1.0000000000 1 1 2342.5200000000 100.0000000000 48 100 704.4583333333 False False 751 1456 628 945 599 717 1023 413 537 974 572 688 898 586 441 709 680 903 991 626 576 1173 648 873 399 573 508 1012 1036 717 506 402 701 454 759 559 724 477 842 593 848 431 704 537 462 816 576 771 bdba1211-1afe-4cf4-8ed6-509bff3a2b57 NA A237001 101 True False False 1 7727 2352.0200000000 129 7727 50 50 2351.6300000000 2352.3900000000 0.7600000000 514 3635 0.7884615384 4 52 2352.0200000000 2844.2853995714 50 100 7309.5600000000 False False 13056 25267 22474 5261 7096 5152 6805 6309 6093 5710 8429 383 5318 5446 5386 4097 6927 201 20121 7243 6949 8582 6808 9103 7058 9544 4379 6639 6586 7750 4022 10392 5497 11277 6363 4229 4916 5529 6133 4839 6504 6514 3501 7170 5781 11343 4978 7013 4963 4342 7728 2363.2900000000 129 7728 13 12 2362.7000000000 2363.6700000000 0.9700000000 516 8860 1.0000000000 1 2 2363.3900000000 115.1315259794 12 100 100.6666666666 False False 176 71 75 101 65 135 69 84 88 85 171 88 7729 2380.9000000000 129 7729 58 48 2380.0100000000 2381.7200000000 1.7100000000 521 10034 1.0000000000 1 1 2380.9000000000 100.0000000000 48 100 332.8333333333 False False 313 607 370 359 253 291 333 360 290 195 324 371 392 367 280 481 364 580 402 452 247 566 310 223 356 304 294 416 395 324 403 326 303 386 274 278 221 344 169 371 234 212 300 158 359 361 240 218 416519bb-55ee-4191-9e7b-504a4dcb663f NA A243002 101 True False False 1 7730 2400.8900000000 129 7730 48 48 2400.5400000000 2401.3100000000 0.7700000000 525 3529 0.0909090909 3 33 2400.8900000000 4697.8603757379 48 100 2526.5833333333 False False 2452 5244 2870 2111 2073 2186 2547 2853 1746 1584 2973 2333 2893 2018 1815 3732 3119 4495 3303 3959 1679 3409 1981 3220 2351 2630 1982 4263 2300 2421 2337 2644 1696 2310 2024 2896 1980 2673 1540 2673 1047 2488 2565 1987 2321 2411 1664 1478 7731 2419.9600000000 129 7731 14 10 2418.8200000000 2420.8000000000 1.9800000000 532 12394 1.0000000000 1 1 2419.9600000000 100.0000000000 10 100 77.8000000000 False False 89 74 69 73 85 89 52 56 71 120 7732 2434.3700000000 129 7732 52 49 2433.6800000000 2435.1700000000 1.4900000000 534 4126 0.4285714285 2 7 2434.3700000000 520.5211266550 49 100 328.7755102040 False False 399 864 335 288 260 303 344 299 281 379 306 296 311 313 277 394 413 356 386 376 344 366 304 439 305 305 298 332 333 321 257 369 253 292 295 327 239 222 292 414 255 303 303 313 432 291 300 253 173 7733 2450.5500000000 129 7733 29 22 2449.3200000000 2451.6700000000 2.3500000000 537 14700 1.0000000000 1 1 2450.5500000000 100.0000000000 22 100 86.8181818181 False False 94 132 87 52 126 60 79 67 104 55 61 129 96 119 60 183 51 83 79 68 56 69 7734 2470.4900000000 129 7734 52 48 2470.0800000000 2471.1700000000 1.0900000000 543 4735 0.7500000000 2 4 2470.5500000000 143.6105057826 48 100 387.0208333333 False False 278 636 370 388 346 356 405 472 230 295 429 398 516 292 298 555 373 683 580 607 294 528 297 434 380 406 284 689 350 422 353 338 275 285 298 431 375 451 315 438 200 340 437 251 326 369 224 280 7735 2489.3800000000 129 7735 57 33 2488.0800000000 2490.6700000000 2.5900000000 545 8112 1.0000000000 1 1 2489.3800000000 100.0000000000 33 100 86.4242424242 False False 62 91 75 63 85 71 117 71 91 91 104 55 119 103 142 69 124 87 81 81 137 78 72 88 58 87 115 80 78 71 58 76 72 7736 2497.7400000000 129 7736 8 8 2497.4500000000 2498.1300000000 0.6800000000 546 9391 1.0000000000 1 1 2497.7400000000 100.0000000000 8 100 80.1250000000 False False 59 87 62 52 62 86 53 180 7737 2503.5900000000 129 7737 12 9 2502.9500000000 2504.3900000000 1.4400000000 547 10616 1.0000000000 1 1 2503.5900000000 100.0000000000 9 100 74.2222222222 False False 100 72 93 68 64 67 75 57 72 7738 2512.1400000000 129 7738 7 7 2511.8800000000 2512.5500000000 0.6700000000 548 11827 1.0000000000 1 1 2512.1400000000 100.0000000000 7 100 154.0000000000 False False 430 114 67 117 73 52 225 7739 2517.4600000000 129 7739 22 18 2516.3900000000 2518.3100000000 1.9200000000 549 13049 1.0000000000 1 1 2517.4600000000 100.0000000000 18 100 71.1111111111 False False 71 63 79 70 68 67 56 90 63 72 73 92 82 58 77 69 52 78 7740 2525.3200000000 129 7740 17 14 2524.4400000000 2526.0300000000 1.5900000000 550 9411 1.0000000000 1 2 2524.5800000000 100.0000000000 14 100 79.2857142857 False False 93 59 61 83 107 91 69 66 64 82 116 76 58 85 7741 2552.7000000000 129 7741 48 46 2551.8400000000 2553.4000000000 1.5600000000 556 576 1.0000000000 1 2 2552.6900000000 471.5783178217 46 100 313.5652173913 False False 475 937 677 211 307 123 274 225 268 103 328 197 213 211 382 822 502 360 427 359 322 414 256 280 155 392 252 519 272 491 183 224 218 214 214 307 113 279 100 346 258 463 221 285 104 141 7742 2564.6200000000 129 7742 48 48 2564.1100000000 2565.2700000000 1.1600000000 559 7501 1.0000000000 1 1 2564.6200000000 100.0000000000 48 100 640.6458333333 False False 764 1131 717 507 612 609 528 681 427 565 718 598 590 589 666 658 775 712 633 612 609 876 704 689 462 574 731 744 643 693 623 654 656 821 542 490 589 579 622 552 354 632 621 830 592 749 620 408 7743 2574.8600000000 129 7743 12 10 2574.2200000000 2575.3600000000 1.1400000000 560 8799 1.0000000000 2 2 2575.0700000000 107.6837709783 10 100 94.1000000000 False False 82 137 126 60 172 53 77 85 74 75 7744 2581.9600000000 129 7744 58 44 2580.5900000000 2583.5900000000 3.0000000000 562 10039 1.0000000000 1 1 2581.9600000000 100.0000000000 44 100 121.8636363636 False False 95 71 87 124 154 113 114 142 102 77 102 132 143 93 106 161 125 232 150 96 91 137 138 113 134 125 140 123 151 129 92 122 121 126 122 157 94 143 151 168 66 104 126 70 7745 2598.1100000000 129 7745 10 9 2597.3800000000 2598.8200000000 1.4400000000 565 11203 1.0000000000 2 2 2597.9000000000 100.0000000000 9 100 74.1111111111 False False 77 126 70 53 79 68 68 72 54 7746 2602.1600000000 129 7746 14 10 2601.3600000000 2603.0400000000 1.6800000000 566 12408 1.0000000000 1 1 2602.1600000000 100.0000000000 10 100 69.6000000000 False False 61 62 62 98 73 76 70 63 66 65 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 7747 2616.6100000000 129 7747 49 49 2615.8200000000 2617.0900000000 1.2700000000 569 1103 0.9310344827 3 87 2616.6300000000 31411.2835601431 49 100 222974.7142857140 False False 229319 205116 227186 216291 232118 214480 214238 355 223633 275 256898 270223 207493 242109 224783 232177 298906 218749 225880 223966 219595 226368 276428 226014 252062 218490 207310 212510 243338 227799 262404 218169 224414 239687 270033 242189 214552 225858 215441 221695 260881 214220 207598 229503 227538 249349 223828 278864 225429 7748 2620.1400000000 129 7748 24 24 2619.1600000000 2620.8700000000 1.7100000000 569 1128 0.4761904761 3 21 2619.6400000000 3371.3752391867 24 100 120712.5833333330 False False 31071 46497 62414 174754 206120 22157 127449 100423 248014 28143 221277 129148 178915 80506 219445 134307 50279 50044 190364 97350 107270 71580 231823 87752 7749 2621.6300000000 129 7749 17 17 2621.3400000000 2622.7600000000 1.4200000000 569 1216 1.5000000000 1 2 2621.6600000000 759.4555324225 17 100 165233.4705882350 False False 146062 136997 150324 174159 159104 180641 167057 171958 171438 195199 135201 172959 167756 177777 146687 177228 178422 7750 2627.1300000000 129 7750 40 28 2625.1300000000 2628.9000000000 3.7700000000 571 8268 1.0000000000 1 1 2627.1300000000 100.0000000000 28 100 8659.0714285714 False False 240106 81 62 81 117 65 96 88 67 77 88 54 96 71 108 104 92 69 95 106 128 61 80 63 84 81 147 87 7751 2630.5200000000 129 7751 32 26 2629.2200000000 2631.7200000000 2.5000000000 571 9556 1.0000000000 1 1 2630.5200000000 100.0000000000 26 100 83.6538461538 False False 182 72 56 78 58 66 79 76 139 74 92 84 100 79 124 87 62 68 78 90 93 71 52 85 65 65 7752 2633.4100000000 129 7752 29 25 2632.4100000000 2635.1800000000 2.7700000000 572 10782 1.0000000000 1 1 2633.4100000000 100.0000000000 25 100 85.0000000000 False False 155 96 84 83 62 53 57 115 58 61 120 91 70 94 72 97 110 105 86 85 73 84 81 66 67 7753 2636.2700000000 129 7753 10 10 2635.9300000000 2636.4300000000 0.5000000000 573 11964 1.0000000000 1 1 2636.2700000000 100.0000000000 10 100 86.3000000000 False False 124 66 82 124 108 68 85 56 92 58 7754 2639.8000000000 129 7754 36 25 2637.9700000000 2641.5200000000 3.5500000000 574 9219 1.0000000000 1 2 2638.6500000000 101.0952580219 25 100 92.0800000000 False False 162 146 75 55 82 62 55 86 121 76 72 70 51 85 69 115 89 98 86 79 85 80 71 113 219 7755 2643.7600000000 129 7755 50 32 2641.9300000000 2645.3600000000 3.4300000000 576 14323 1.0000000000 1 1 2643.7600000000 100.0000000000 32 100 90.0000000000 False False 104 176 72 86 84 84 75 86 85 97 96 71 104 130 87 128 90 80 55 74 68 166 73 81 69 83 87 72 79 90 89 59 7756 2650.9400000000 129 7756 16 15 2649.8700000000 2651.7500000000 1.8800000000 579 817 1.0000000000 1 1 2650.9400000000 100.0000000000 15 100 88.0666666666 False False 90 109 83 71 90 191 105 82 96 62 64 56 65 64 93 0395cf9d-b000-48f1-b131-2a0fa4bbdfb7 NA A269002 101 True False False 1 7757 2657.2100000000 129 7757 51 51 2656.9000000000 2657.6400000000 0.7400000000 580 3408 0.8064516129 3 31 2657.2200000000 5950.0794936038 51 100 2929.1176470588 False False 3863 4966 3195 2090 3345 3428 3794 3512 2207 2426 3248 431 3116 2927 2085 3378 2806 163 4594 3856 3283 4650 3314 3136 2315 3166 2366 3704 2505 3567 1948 3638 3913 3469 3003 2048 2013 3411 2174 3545 2313 3380 838 615 3179 2868 2782 5278 2487 3060 1987 7758 2665.1300000000 129 7758 79 44 2664.0000000000 2668.0400000000 4.0400000000 582 8816 1.0000000000 1 1 2665.1300000000 100.0000000000 44 100 125.8409090909 False False 170 209 95 82 130 61 123 132 84 91 117 79 120 94 145 64 130 184 94 113 153 99 157 142 135 141 137 93 70 143 203 185 55 107 142 76 82 81 168 162 193 136 177 183 7759 2673.9500000000 129 7759 53 35 2672.5100000000 2674.7800000000 2.2700000000 585 10221 1.0000000000 1 1 2673.9500000000 100.0000000000 35 100 106.6285714285 False False 143 228 161 83 91 125 100 147 70 77 76 86 85 129 61 146 83 163 124 119 99 140 84 133 142 56 83 108 109 73 109 76 67 96 60 7760 2684.6400000000 129 7760 51 50 2684.0400000000 2685.0000000000 0.9600000000 588 6298 3.0000000000 1 1 2684.6400000000 100.0000000000 50 100 1008.2200000000 False False 1111 1524 1134 816 1167 1286 1307 1046 759 817 1077 140 1025 1037 622 1412 1088 1511 1290 984 1336 1076 1135 801 1220 881 1354 908 1205 747 1216 1221 1017 1054 745 851 1125 746 1164 729 1066 304 83 1028 921 877 1697 1049 892 810 7761 2692.0900000000 129 7761 59 49 2691.5200000000 2693.2200000000 1.7000000000 590 3716 0.2000000000 2 15 2691.8000000000 689.2128422789 49 100 358.4897959183 False False 619 1429 704 313 320 228 303 382 200 174 395 246 302 279 134 560 770 522 479 574 167 417 225 422 306 356 248 427 240 531 326 652 149 256 205 316 249 341 100 359 85 85 345 387 601 256 269 130 183 7762 2698.4000000000 129 7762 40 25 2697.0800000000 2699.6700000000 2.5900000000 593 13731 1.0000000000 1 1 2698.4000000000 100.0000000000 25 100 98.2000000000 False False 117 60 73 61 84 76 112 232 99 88 125 86 236 56 68 65 94 94 100 91 75 110 96 81 76 7763 2705.5000000000 129 7763 54 44 2704.6100000000 2706.3700000000 1.7600000000 594 11731 1.0000000000 2 2 2705.5400000000 100.0000000000 44 100 241.1818181818 False False 490 1065 543 169 168 194 228 282 84 66 260 125 205 101 91 266 616 295 238 250 338 121 256 187 185 111 195 142 420 169 472 112 125 198 151 201 67 209 176 205 451 179 117 89 7764 2711.9800000000 129 7764 99 50 2709.7300000000 2713.6800000000 3.9500000000 596 5406 1.0000000000 1 1 2711.9800000000 100.0000000000 50 100 241.7000000000 False False 616 1214 524 140 156 108 139 120 100 156 133 187 141 129 116 90 154 1173 295 245 117 185 182 135 187 83 138 128 325 118 599 167 949 182 129 124 183 83 76 168 197 82 360 210 99 291 95 204 220 133 695ee371-8df9-4915-942e-8b5ea4c7cf09 Trehalose, alpha,alpha'- Sugar (Disaccharide) M000671 101 D-, alpha-, D- alpha'- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 99-20-7 ChEBI:16551 C01083 trehalose 1a695ffd-3a06-4b79-a4c1-a600d9563358 Trehalose, alpha,alpha'-, D- (8TMS) A274002 101 C36H86O11Si8 True False False 1 7765 2719.8400000000 129 7765 48 48 2719.5500000000 2720.2400000000 0.6900000000 598 964 0.8709677419 4 31 2719.8500000000 1344.9613441754 48 100 4138.6666666666 False False 2959 5935 2788 4261 4162 4520 4911 5667 3714 3898 4816 4219 4986 4389 3065 5398 3040 4429 4574 5512 3441 4898 4508 5124 3966 4089 4294 4769 3593 3666 3674 2697 3185 3035 4260 4678 5062 4220 3269 5416 1984 4579 4678 2506 4526 4185 2874 4237 6129e707-5ea7-469b-8ef5-99b8c86d4240 NA A275004 101 True False False 1 7766 2731.3400000000 129 7766 48 48 2731.0600000000 2731.6700000000 0.6100000000 600 2461 0.8333333333 3 12 2731.3300000000 1004.4299234807 48 100 2880.3958333333 False False 3254 6365 3486 2432 3284 2455 3430 4396 1642 1277 3569 2733 3831 2167 1287 4829 3599 4473 4962 4094 1409 4704 1943 2431 2736 3939 2117 2890 2313 3551 2514 3901 1080 2216 1905 3585 2331 3307 1153 3670 708 2658 3331 2663 2829 1953 1008 1849 7767 2739.0800000000 129 7767 32 27 2737.9500000000 2740.3500000000 2.4000000000 601 10641 1.0000000000 1 1 2739.0800000000 100.0000000000 27 100 103.4814814814 False False 84 309 97 110 73 103 115 81 145 79 83 95 76 137 91 181 94 72 109 83 86 61 121 76 61 79 93 7768 2743.3900000000 129 7768 39 34 2742.1400000000 2744.5200000000 2.3800000000 602 12020 1.0000000000 1 1 2743.3900000000 100.0000000000 34 100 155.4705882352 False False 327 368 410 79 104 73 134 57 228 66 89 147 78 319 207 325 146 213 116 142 190 90 119 91 100 77 113 56 165 61 109 139 282 66 7769 2748.0600000000 129 7769 34 29 2747.1300000000 2748.7400000000 1.6100000000 604 13054 1.0000000000 1 1 2748.0600000000 100.0000000000 29 100 103.4137931034 False False 152 219 157 85 68 122 77 88 80 97 62 79 126 105 108 97 101 147 139 71 112 90 79 82 107 119 78 87 65 7770 2760.6200000000 129 7770 54 48 2759.4400000000 2761.4200000000 1.9800000000 609 14378 1.0000000000 1 1 2760.6200000000 100.0000000000 48 100 280.8541666666 False False 606 952 757 220 317 178 219 289 200 100 272 112 296 186 145 381 725 396 394 521 121 368 140 272 145 260 157 252 182 478 173 429 128 229 120 222 191 256 111 325 93 284 234 483 207 157 116 82 7771 2767.5700000000 129 7771 23 19 2766.4200000000 2768.1300000000 1.7100000000 612 2642 1.0000000000 1 1 2767.5700000000 100.0000000000 19 100 101.1578947368 False False 68 147 85 75 71 165 100 61 106 221 96 67 78 91 88 60 95 156 92 7772 2773.3000000000 129 7772 71 48 2772.0500000000 2774.1800000000 2.1300000000 613 6311 1.0000000000 1 1 2773.3000000000 100.0000000000 48 100 235.9791666666 False False 254 302 343 273 222 257 316 307 194 113 299 323 354 242 152 280 137 240 226 323 131 370 210 147 251 294 316 215 197 248 318 206 112 228 209 312 297 279 93 245 63 219 240 82 297 262 134 195 7773 2780.7100000000 129 7773 43 37 2779.9100000000 2781.6900000000 1.7800000000 614 5348 1.0000000000 1 2 2780.7400000000 100.0000000000 37 100 193.2162162162 False False 250 637 326 71 103 91 135 260 162 73 169 278 385 508 256 205 278 216 93 149 59 298 82 179 144 229 108 73 163 70 274 155 130 132 168 161 79 7774 2786.3800000000 129 7774 50 41 2785.2800000000 2787.3200000000 2.0400000000 615 10246 1.0000000000 1 1 2786.3800000000 100.0000000000 41 100 107.4878048780 False False 68 120 69 121 60 70 175 98 118 69 80 62 137 93 87 207 94 81 178 136 120 120 61 119 89 85 183 111 106 84 115 73 135 168 89 62 82 108 131 172 71 7775 2790.6300000000 129 7775 11 11 2790.4300000000 2791.1600000000 0.7300000000 616 11329 1.0000000000 2 2 2790.6200000000 100.0000000000 11 100 104.8181818181 False False 80 309 77 66 109 86 125 77 68 82 74 92539660-12ad-4c0d-9dea-43d836c92998 NA A279007 101 True False False 1 7776 2798.7500000000 129 7776 55 55 2798.2100000000 2799.2000000000 0.9900000000 617 425 0.7857142857 8 28 2798.7500000000 769.5420704923 55 100 5796.2727272727 False False 5296 3243 6834 6153 4960 5065 4465 1242 7371 8151 4635 5859 2685 9260 746 7259 9062 3240 11384 2969 5478 8247 6154 5474 7891 7698 8387 5640 9441 4258 2286 6428 8413 5191 2041 8283 7253 7979 4646 4092 6332 6830 7363 5123 4526 7185 5304 867 4746 5344 1826 9617 9432 6432 2709 7777 2817.4400000000 129 7777 60 53 2816.3700000000 2818.2900000000 1.9200000000 620 3286 0.1666666666 1 18 2817.4400000000 1133.2216216802 53 100 419.4528301886 False False 794 466 292 230 493 203 195 1150 938 493 128 413 647 279 1026 122 838 250 237 861 293 276 470 704 437 294 887 387 107 540 273 551 83 446 1098 327 419 143 179 106 256 135 274 270 133 133 575 334 101 484 1184 202 75 7778 2825.4900000000 129 7778 62 50 2824.3300000000 2826.5600000000 2.2300000000 625 14745 1.0000000000 1 1 2825.4900000000 100.0000000000 50 100 182.5200000000 False False 221 303 196 172 199 97 207 187 131 245 168 284 142 333 150 63 164 223 198 228 204 283 130 176 152 160 186 184 140 168 256 243 211 172 169 161 175 209 140 246 74 98 55 232 197 89 147 276 151 131 7779 2835.6200000000 129 7779 13 13 2835.0700000000 2835.8100000000 0.7400000000 629 5445 1.0000000000 1 1 2835.6200000000 100.0000000000 13 100 70.1538461538 False False 99 65 74 58 55 61 53 85 72 89 64 77 60 7780 2836.8900000000 129 7780 19 15 2836.1500000000 2837.5400000000 1.3900000000 629 8163 1.0000000000 1 1 2836.8900000000 100.0000000000 15 100 74.7333333333 False False 88 81 63 72 81 88 69 66 65 99 64 66 78 64 77 7781 2854.0100000000 129 7781 59 34 2850.7900000000 2856.5900000000 5.8000000000 633 9505 1.0000000000 1 1 2854.0100000000 100.0000000000 34 100 92.5294117647 False False 98 222 117 79 113 82 54 86 69 62 112 80 116 68 108 114 91 69 102 94 121 65 151 105 107 74 90 64 59 82 79 62 86 65 7782 2873.8700000000 129 7782 65 45 2872.9100000000 2875.3900000000 2.4800000000 638 10907 1.0000000000 1 1 2873.8700000000 100.0000000000 45 100 213.3777777777 False False 266 559 475 239 153 216 250 350 91 103 274 256 268 165 202 255 299 239 304 294 173 141 150 190 239 262 76 261 193 148 66 151 142 302 278 293 67 159 132 122 134 228 200 104 133 22dc410b-13f7-4989-9fd7-9c8508689d3f D288804 A288013 101 True False False 1 7783 2883.0100000000 129 7783 48 48 2882.1800000000 2883.8100000000 1.6300000000 641 49 1.0000000000 4 5 2883.0100000000 121.4814304985 48 100 558.3541666666 False False 590 1000 434 453 652 547 832 976 312 196 699 532 878 430 193 875 417 829 1030 1038 205 1037 310 502 566 829 428 615 409 497 409 593 179 381 436 779 537 863 164 892 97 579 636 425 620 313 167 420 7784 2897.2600000000 129 7784 41 37 2895.9900000000 2898.1700000000 2.1800000000 643 13051 1.0000000000 1 1 2897.2600000000 100.0000000000 37 100 94.0810810810 False False 148 84 129 96 86 106 113 82 65 105 159 85 80 86 61 123 77 114 56 96 93 105 83 68 98 80 81 66 74 125 120 120 88 65 80 108 76 7785 2903.6500000000 129 7785 54 48 2902.5300000000 2905.3800000000 2.8500000000 644 14289 1.0000000000 1 1 2903.6500000000 100.0000000000 48 100 219.4791666666 False False 332 372 459 182 151 225 167 275 121 192 250 63 205 105 95 324 129 354 247 187 383 258 264 205 366 94 161 135 276 128 224 231 227 283 347 171 158 146 251 241 166 216 196 199 255 178 262 79 7786 2931.1800000000 129 7786 25 22 2930.4700000000 2931.8300000000 1.3600000000 649 4423 1.0000000000 1 1 2931.1800000000 100.0000000000 22 100 79.1818181818 False False 51 70 86 92 112 66 68 108 84 81 61 94 66 82 93 80 64 86 67 69 74 88 f4a11f81-7a3f-42c1-880f-d585b690c87b Galactinol Conjugate (Hexosyl, Inositol) M000673 101 D- C12H22O11 InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5?,6-,7+,8+,9+,10-,11?,12-/m1/s1 3687-64-7 C01235 galactinol 996989cd-4161-4d87-948f-3e152ac4d4b0 Galactinol (9TMS) A299002 101 C39H94O11Si9 True False False 1 7787 2960.0900000000 129 7787 49 48 2959.4300000000 2960.8200000000 1.3900000000 654 4089 1.0000000000 5 5 2960.0900000000 100.0000000000 48 100 740.7291666666 False False 589 1227 753 614 673 567 889 801 688 993 569 662 866 753 1024 681 495 645 754 1095 1140 704 663 540 667 733 758 536 731 694 612 604 922 487 860 586 847 767 1167 737 527 680 580 443 652 750 1129 701 0474c672-d911-40e4-8ab7-15fa4d072a9c NA A311002 101 True False False 1 7788 3072.0200000000 129 7788 48 48 3071.4000000000 3072.4100000000 1.0100000000 670 2116 0.8947368421 3 19 3071.9800000000 943.7521516440 48 100 3624.1250000000 False False 4513 8150 6286 2837 2604 4170 3166 5034 2512 2737 3911 3399 3365 2791 4251 2710 7670 4781 2931 4458 3224 3355 2757 6127 2100 2262 3837 4010 2256 3745 3364 3618 3079 4693 2767 3311 3682 4657 2776 2708 795 2422 2599 2875 4358 4733 3705 1867 7789 3129.8600000000 129 7789 24 20 3128.5400000000 3130.7700000000 2.2300000000 684 10169 1.0000000000 1 1 3129.8600000000 100.0000000000 20 100 113.8000000000 False False 143 209 339 62 94 74 62 181 139 71 138 71 71 64 151 78 72 78 87 92 7790 3152.4400000000 129 7790 14 13 3151.5700000000 3152.8000000000 1.2300000000 692 11557 1.0000000000 1 1 3152.4400000000 100.0000000000 13 100 74.1538461538 False False 72 82 83 60 97 62 85 75 61 86 63 55 83 720eea6c-2455-46e5-9cfa-a6800c4e0d6f Raffinose Sugar (Trisaccharide) M000049 101 D- C18H32O16 InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 512-69-6 ChEBI:16634 C00492 raffinose 176f3289-5e77-4e1b-8695-fa71478f18f9 Raffinose (11TMS) A337002 101 C51H120O16Si11 True False False 1 7791 3323.8100000000 129 7791 48 48 3323.2900000000 3324.3900000000 1.1000000000 754 2904 0.6818181818 3 22 3323.7400000000 1169.6762937788 48 100 4459.9791666666 False False 4517 6428 7700 3682 3165 5081 4123 7949 2417 2741 4312 3879 5983 3072 7275 4379 6457 6016 4434 9458 3325 5173 2888 5166 2610 3227 4673 3960 2579 3453 3864 4034 3660 5917 2955 5486 5010 8689 2684 3341 577 2882 2691 2175 7130 4909 6032 1921 7792 3346.2400000000 129 7792 9 8 3345.8000000000 3346.5300000000 0.7300000000 760 13905 1.0000000000 1 1 3346.2400000000 100.0000000000 8 100 102.2500000000 False False 104 193 86 63 112 114 61 85 7793 3399.2000000000 129 7793 20 12 3398.3300000000 3399.8400000000 1.5100000000 775 15007 1.0000000000 1 1 3399.2000000000 100.0000000000 12 100 88.1666666666 False False 84 108 165 61 84 145 76 82 56 69 72 56 7794 957.9500000000 130 7794 9 9 957.5700000000 958.5800000000 1.0100000000 2 5364 1.0000000000 1 1 957.9500000000 100.0000000000 9 100 446.5555555555 False False 253 72 985 308 424 772 533 459 213 7795 959.7900000000 130 7795 52 52 959.0300000000 960.6100000000 1.5800000000 3 7042 1.0000000000 1 2 958.9700000000 2243.0914098699 52 100 1429.9230769230 False False 3096 5395 11681 963 1479 663 890 320 596 622 948 1570 337 777 455 638 776 1625 560 682 906 7068 1276 499 491 759 894 1100 1585 1061 810 850 1481 2614 758 3457 736 1668 746 722 1537 1545 624 1079 356 623 712 2710 178 134 438 866 7796 969.5800000000 130 7796 74 55 968.7400000000 970.9200000000 2.1800000000 8 9542 1.0000000000 1 1 969.5800000000 100.0000000000 55 100 149.7818181818 False False 200 163 115 190 188 102 90 141 160 253 107 155 117 143 140 193 94 196 220 68 158 158 139 156 137 163 136 187 202 148 65 158 161 156 141 137 121 102 177 191 195 181 176 170 164 149 96 154 89 65 113 173 172 237 76 7797 974.6300000000 130 7797 71 55 973.6600000000 976.0600000000 2.4000000000 9 3938 2.0000000000 1 1 974.6300000000 100.0000000000 55 100 202.6181818181 False False 201 197 161 239 255 156 143 175 281 300 180 211 226 213 206 187 122 212 228 139 293 258 230 259 227 220 214 228 240 196 182 183 224 166 266 169 185 105 229 193 234 232 276 200 170 148 175 156 124 159 158 289 202 154 168 7798 980.6300000000 130 7798 59 52 978.7700000000 982.4900000000 3.7200000000 9 11960 1.0000000000 1 1 980.6300000000 100.0000000000 52 100 205.6153846153 False False 291 90 234 333 109 88 282 212 241 167 170 310 238 247 220 114 237 88 326 242 277 256 280 163 281 231 289 239 219 218 208 171 239 89 210 116 170 194 231 204 286 138 278 148 139 239 72 125 219 205 136 183 7799 988.5900000000 130 7799 69 54 987.9800000000 989.7300000000 1.7500000000 11 13291 1.0000000000 1 1 988.5900000000 100.0000000000 54 100 150.5925925925 False False 155 206 127 203 128 138 115 142 150 142 125 197 133 108 166 173 138 209 216 65 198 192 151 123 196 175 170 131 138 110 186 162 171 120 98 141 154 157 163 157 116 144 169 136 147 221 133 65 93 194 128 166 158 133 7800 999.4200000000 130 7800 7 7 998.9000000000 999.6500000000 0.7500000000 17 14327 1.0000000000 1 1 999.4200000000 100.0000000000 7 100 65.7142857142 False False 66 62 68 90 51 52 71 7801 1007.3300000000 130 7801 77 53 1006.4700000000 1009.0200000000 2.5500000000 20 4340 1.0000000000 1 1 1007.3300000000 100.0000000000 53 100 95.1320754716 False False 94 91 100 128 101 80 108 81 109 68 156 106 81 115 126 74 104 166 95 68 70 94 90 137 103 121 72 101 68 84 79 120 94 59 86 74 88 71 99 71 110 131 92 94 104 95 65 51 103 73 110 119 63 7802 1018.1600000000 130 7802 106 52 1016.7900000000 1021.0100000000 4.2200000000 24 6167 1.0000000000 1 1 1018.1600000000 100.0000000000 52 100 145.9807692307 False False 190 102 254 134 149 173 127 211 74 154 165 224 143 97 65 115 134 116 107 223 186 117 147 156 152 140 198 106 168 152 143 106 232 194 58 160 100 183 134 118 126 135 213 107 89 75 154 94 225 174 144 148 7803 1030.9400000000 130 7803 22 21 1030.2100000000 1031.7900000000 1.5800000000 29 7693 1.0000000000 1 1 1030.9400000000 100.0000000000 21 100 66.3333333333 False False 60 64 56 74 82 72 71 63 69 71 63 71 66 54 67 71 58 84 57 57 63 7804 1033.7200000000 130 7804 50 44 1033.2000000000 1034.2500000000 1.0500000000 30 10131 1.0000000000 1 1 1033.7200000000 100.0000000000 44 100 150.3181818181 False False 226 77 115 165 151 91 128 101 169 100 121 104 84 91 146 65 143 182 224 199 154 152 165 184 148 195 167 188 175 159 129 112 198 83 185 196 162 197 145 168 143 135 209 183 7805 1048.0000000000 130 7805 18 18 1047.5400000000 1048.3900000000 0.8500000000 35 11495 1.0000000000 1 1 1048.0000000000 100.0000000000 18 100 70.8333333333 False False 83 71 61 71 64 93 71 57 55 107 64 56 102 61 88 54 62 55 7806 1050.4700000000 130 7806 56 49 1049.0000000000 1052.2900000000 3.2900000000 36 12593 1.0000000000 1 1 1050.4700000000 100.0000000000 49 100 103.0816326530 False False 116 71 112 73 63 97 125 66 128 68 136 95 129 60 132 119 142 95 99 100 143 94 135 171 98 80 88 91 112 110 98 94 113 99 114 71 63 138 106 132 99 90 61 65 161 107 119 74 99 7807 1058.8300000000 130 7807 8 7 1058.4700000000 1059.1200000000 0.6500000000 38 13887 1.0000000000 1 1 1058.8300000000 100.0000000000 7 100 67.5714285714 False False 57 71 68 57 64 91 65 7808 1066.1900000000 130 7808 58 53 1065.5100000000 1067.1800000000 1.6700000000 41 14865 1.0000000000 1 1 1066.1900000000 100.0000000000 53 100 186.5660377358 False False 176 203 363 179 180 317 333 160 97 274 149 89 230 127 158 305 153 66 250 140 180 144 150 185 108 157 119 162 147 299 116 163 169 175 288 353 279 180 169 155 181 155 81 182 102 176 187 191 270 186 163 79 288 7809 1068.8000000000 130 7809 7 7 1068.7100000000 1069.1900000000 0.4800000000 41 5268 1.0000000000 1 1 1068.8000000000 100.0000000000 7 100 262.7142857142 False False 243 124 82 146 65 170 1009 7810 1085.4200000000 130 7810 82 55 1083.8900000000 1088.3800000000 4.4900000000 48 6982 1.0000000000 1 1 1085.4200000000 100.0000000000 55 100 351.2363636363 False False 692 1160 271 395 258 203 241 57 371 116 335 252 93 338 82 316 234 318 315 261 191 2274 351 339 298 310 355 355 291 316 281 339 360 372 380 229 574 201 414 338 325 358 326 306 428 237 265 70 223 183 576 287 303 281 274 7811 1095.5100000000 130 7811 82 53 1093.3800000000 1096.4600000000 3.0800000000 52 9478 1.0000000000 1 1 1095.5100000000 100.0000000000 53 100 116.9622641509 False False 98 78 100 137 99 87 59 169 97 238 159 126 198 92 194 97 111 78 239 58 105 113 192 89 93 70 90 80 98 86 90 141 95 88 136 85 150 85 102 101 119 136 109 183 130 192 62 80 118 88 90 172 117 7812 1104.2700000000 130 7812 56 55 1104.0100000000 1105.1700000000 1.1600000000 56 4498 14.0000000000 1 1 1104.2700000000 100.0000000000 55 100 2584.3272727272 False False 1089 735 2098 1052 1066 1205 1096 12145 1931 5645 4746 1567 9639 300 13365 1074 228 995 1096 698 8808 1036 824 1290 5536 981 407 463 1723 1256 1126 689 689 1971 1443 741 1807 1137 4757 1127 576 1169 1237 4503 1044 6881 3326 10447 703 485 5353 646 328 4629 1230 7813 1112.3600000000 130 7813 15 15 1111.5700000000 1113.2600000000 1.6900000000 59 8804 2.0000000000 1 1 1112.3600000000 100.0000000000 15 100 167.2000000000 False False 64 304 157 335 228 107 83 180 96 160 75 313 116 55 235 7814 1131.0600000000 130 7814 55 55 1130.4700000000 1131.8500000000 1.3800000000 70 1866 2.0000000000 1 1 1131.0600000000 100.0000000000 55 100 1638.6181818181 False False 502 383 2802 800 908 3578 2132 1711 585 1661 6445 1370 1503 2662 1450 1952 3836 928 1001 3269 1039 414 425 589 632 964 458 1293 816 677 3850 939 481 968 1105 2644 3966 682 1955 781 619 1011 1126 1166 622 2900 1750 2174 2786 4304 694 1428 1387 742 3259 7815 1134.6200000000 130 7815 32 31 1133.8700000000 1135.3500000000 1.4800000000 70 14266 1.0000000000 1 1 1134.6200000000 100.0000000000 31 100 138.0645161290 False False 319 129 114 145 75 84 162 67 317 212 101 173 91 174 155 195 83 136 253 134 56 155 73 126 70 98 69 273 60 120 61 756b6d85-e691-472b-bd12-48bfa7599ca3 Isopentylamine (2TMS) A115001 101 True False False 1 7816 1146.5700000000 130 7816 51 50 1146.2000000000 1147.2500000000 1.0500000000 72 2644 0.6666666666 6 6 1146.4900000000 100.0000000000 50 100 405.7400000000 False False 554 1177 706 306 450 414 314 396 112 277 265 461 423 310 381 333 385 602 403 567 695 278 600 374 264 407 590 391 271 400 601 369 625 198 342 305 356 292 471 256 515 105 243 300 405 434 502 336 206 320 7817 1152.1500000000 130 7817 45 34 1151.6400000000 1153.2400000000 1.6000000000 74 6147 1.0000000000 1 1 1152.1500000000 100.0000000000 34 100 120.8235294117 False False 215 145 106 73 65 85 93 91 911 94 66 90 78 75 66 58 80 127 81 93 110 96 236 76 112 55 95 79 57 179 69 91 85 76 7818 1162.2800000000 130 7818 54 54 1161.3600000000 1162.5600000000 1.2000000000 78 7845 1.0000000000 1 1 1162.2800000000 100.0000000000 54 100 729.4074074074 False False 562 698 402 805 748 199 176 987 617 773 583 1360 820 346 910 734 881 1497 242 837 570 581 680 631 1425 622 850 681 764 239 788 582 959 753 260 521 511 717 925 606 629 678 1554 730 736 1486 874 500 286 730 574 710 1410 649 7819 1176.4400000000 130 7819 13 11 1176.0200000000 1176.9500000000 0.9300000000 85 9131 1.0000000000 1 1 1176.4400000000 100.0000000000 11 100 331.3636363636 False False 121 466 469 360 214 210 176 450 420 225 534 7820 1178.4100000000 130 7820 43 40 1177.2900000000 1179.1100000000 1.8200000000 86 3778 2.0000000000 2 2 1178.5600000000 100.0000000000 40 100 2352.7000000000 False False 4354 2398 1610 1867 712 1609 3780 174 508 1969 597 1241 249 2887 5363 6306 4080 7763 5156 248 2624 2208 3756 350 5040 425 2315 1351 2844 827 3212 909 3784 3370 1069 1031 3716 1625 255 526 7821 1182.9500000000 130 7821 58 49 1182.6100000000 1183.6900000000 1.0800000000 88 12571 1.0000000000 1 1 1182.9500000000 100.0000000000 49 100 125.3673469387 False False 66 118 92 173 70 201 134 178 60 167 210 145 186 157 90 130 138 181 118 106 71 96 100 60 150 89 78 160 95 81 83 166 101 162 145 106 121 130 109 90 222 145 163 58 80 104 158 181 119 7822 1189.4800000000 130 7822 66 51 1188.4000000000 1190.4200000000 2.0200000000 89 14006 1.0000000000 1 1 1189.4800000000 100.0000000000 51 100 151.7450980392 False False 88 109 100 295 212 87 159 92 131 182 276 84 94 82 137 63 246 213 98 72 111 161 97 262 122 263 79 195 94 210 135 316 93 95 85 79 215 310 178 237 89 253 192 100 168 70 124 137 161 214 74 7823 1196.4200000000 130 7823 56 35 1195.1500000000 1197.4000000000 2.2500000000 91 3765 2.0000000000 1 1 1196.4200000000 100.0000000000 35 100 118.5714285714 False False 82 86 110 79 73 62 212 89 152 347 71 69 82 179 69 126 67 104 133 101 133 63 221 136 77 111 200 106 180 67 76 93 125 194 75 7824 1201.2900000000 130 7824 75 55 1200.5400000000 1202.2600000000 1.7200000000 94 5403 1.0000000000 1 1 1201.2900000000 100.0000000000 55 100 99.5636363636 False False 89 116 107 100 98 88 71 121 107 112 99 87 118 117 91 106 103 97 102 109 96 125 110 81 131 84 103 106 117 97 111 106 117 95 109 115 118 81 81 98 112 103 107 64 101 80 89 68 86 84 103 109 95 81 75 7825 1204.5000000000 130 7825 12 12 1204.2600000000 1204.7400000000 0.4800000000 95 7188 1.0000000000 1 1 1204.5000000000 100.0000000000 12 100 69.0833333333 False False 58 80 65 74 70 70 67 62 71 68 81 63 1b39571b-0ae8-4a9a-ae80-4b898d11a981 Valine Acid (Amino) M000030 101 L- C5H11NO2 InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 72-18-4 ChEBI:16414 C00183 valine c3f371a7-0c27-4fe9-90d7-53f8e8bf963f Valine (2TMS) A122001 101 C11H27NO2Si2 15984-93-7 True False False 1 7826 1207.4000000000 130 7826 20 16 1207.0000000000 1208.2300000000 1.2300000000 95 7065 0.4000000000 4 5 1207.3000000000 137.3730157675 16 100 128.5000000000 False False 259 110 113 79 172 166 201 60 67 96 187 129 149 109 62 97 7827 1211.7000000000 130 7827 42 33 1211.0300000000 1212.3300000000 1.3000000000 96 10734 1.0000000000 1 1 1211.7000000000 100.0000000000 33 100 70.6666666666 False False 60 56 86 58 71 74 56 71 51 71 69 70 62 105 58 66 69 58 71 118 58 52 71 74 61 76 73 57 64 81 91 92 82 7828 1219.4600000000 130 7828 18 18 1219.1700000000 1219.8900000000 0.7200000000 102 11918 1.0000000000 1 1 1219.4600000000 100.0000000000 18 100 75.8333333333 False False 62 65 137 62 74 64 97 99 81 56 67 71 73 111 66 55 68 57 7829 1222.9700000000 130 7829 66 47 1221.8600000000 1223.8900000000 2.0300000000 103 13386 1.0000000000 1 1 1222.9700000000 100.0000000000 47 100 123.0212765957 False False 71 77 124 110 72 74 72 126 201 155 93 125 94 76 112 313 81 120 92 103 84 101 244 67 148 89 90 101 117 103 87 94 292 146 51 107 106 88 272 83 242 102 122 101 115 224 115 7830 1234.9400000000 130 7830 55 41 1233.7800000000 1236.7700000000 2.9900000000 108 14587 1.0000000000 1 1 1234.9400000000 100.0000000000 41 100 118.3414634146 False False 64 130 271 115 105 125 64 59 78 65 98 150 65 100 183 135 70 64 147 116 111 101 255 65 105 189 99 366 138 72 91 83 76 141 65 174 199 128 51 62 77 7831 1240.8500000000 130 7831 66 54 1240.1000000000 1241.6600000000 1.5600000000 110 2883 1.0000000000 1 1 1240.8500000000 100.0000000000 54 100 89.8148148148 False False 70 54 83 99 79 106 73 90 69 103 81 86 99 98 117 96 142 93 104 87 97 77 72 119 94 106 93 89 101 66 108 75 69 75 71 114 132 66 70 106 75 77 85 85 89 74 108 117 123 72 87 70 93 66 7832 1244.9000000000 130 7832 54 43 1244.1000000000 1245.4000000000 1.3000000000 111 6145 1.0000000000 1 1 1244.9000000000 100.0000000000 43 100 117.8139534883 False False 128 161 87 77 96 78 129 175 99 218 116 85 225 159 195 143 82 226 155 115 71 114 113 95 112 71 98 95 113 58 165 162 87 71 83 72 156 148 104 110 91 67 61 7833 1248.9700000000 130 7833 57 55 1248.6200000000 1249.7700000000 1.1500000000 113 6779 0.7500000000 1 4 1248.8600000000 2726.9837371136 55 100 9314.7636363636 False False 5979 8871 12242 14533 12468 8891 9272 65 7879 142 12612 12135 67 11147 998 12189 8711 12605 9263 11499 762 6461 6331 9560 5503 13426 9897 17446 10077 12805 10805 14398 6786 16435 7455 11884 8321 6420 6983 15534 11305 14292 5852 12853 15059 490 13137 89 13143 10646 6569 8874 11006 8959 11181 7834 1253.0900000000 130 7834 47 47 1252.4400000000 1253.5900000000 1.1500000000 114 4352 0.9122807017 9 57 1253.0500000000 6679.4996276243 47 100 16299.6595744681 False False 15351 8749 22126 16523 14018 14404 25314 11540 6320 20268 20200 12433 14587 10434 15837 18763 26897 19371 24462 7397 26081 14736 18616 21748 19061 17749 28158 16139 11056 20673 13398 4024 21007 16886 24707 18758 20104 6030 25225 4667 11711 12122 11659 20376 17835 7989 10575 7835 1254.3700000000 130 7835 9 8 1254.0700000000 1254.7600000000 0.6900000000 115 11411 1.0000000000 1 1 1254.3700000000 100.0000000000 8 100 4223.5000000000 False False 30671 407 511 439 485 509 490 276 587ce5aa-008a-469c-ab39-82cc4d0ca779 Ethanolamine Alcohol (Amino) M000096 101 no C2H7NO InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 141-43-5 ChEBI:16000 C00189 ethanolamine 3771176a-f95b-494a-8172-e57260ac372c Ethanolamine (3TMS) A128002 101 C11H31NOSi3 5630-81-9 True False False 1 7836 1259.4600000000 130 7836 55 55 1259.1200000000 1259.8300000000 0.7100000000 118 3853 1.0000000000 6 18 1259.4500000000 1379.8915206074 55 100 10573.0727272727 False False 9669 11266 8636 11993 10361 9364 9509 9856 10196 10561 9721 12979 9700 8539 10760 10437 9384 11667 14495 9647 10815 9704 9604 10276 11319 13692 9652 11371 10062 10702 9192 11162 10236 11913 10275 10048 9758 12675 11706 11366 10224 12096 10072 12076 11090 9180 10609 9283 9815 9246 9822 9782 11119 13369 9468 7837 1263.6500000000 130 7837 7 7 1263.3800000000 1263.8200000000 0.4400000000 118 14004 1.0000000000 1 1 1263.6500000000 100.0000000000 7 100 171.8571428571 False False 228 155 173 183 161 165 138 7838 1272.4000000000 130 7838 58 40 1271.8100000000 1273.2800000000 1.4700000000 121 15227 1.0000000000 1 1 1272.4000000000 100.0000000000 40 100 129.0250000000 False False 112 150 114 125 117 199 151 79 152 88 161 78 226 144 258 140 167 65 162 113 107 118 170 145 116 158 145 81 192 104 110 71 156 107 69 140 91 128 79 73 7839 1278.1500000000 130 7839 78 54 1277.3400000000 1278.8300000000 1.4900000000 125 5472 1.0000000000 1 1 1278.1500000000 100.0000000000 54 100 115.8888888888 False False 99 96 117 110 123 90 114 105 120 97 121 151 81 121 110 104 136 111 104 158 121 85 126 117 108 124 164 126 91 148 90 87 155 117 116 107 97 85 137 85 138 83 117 119 147 109 82 117 131 150 150 109 94 158 7840 1285.7500000000 130 7840 11 9 1285.5400000000 1286.1800000000 0.6400000000 127 4310 2.0000000000 1 1 1285.7500000000 100.0000000000 9 100 109.2222222222 False False 295 71 71 60 82 69 105 118 112 7841 1289.9300000000 130 7841 55 53 1289.4100000000 1290.2800000000 0.8700000000 128 3946 0.8571428571 2 28 1289.9600000000 5301.3188828913 53 100 11207.6037735849 False False 11882 9295 15375 12827 11179 11059 162 13916 10313 10352 97 12767 145 16313 9478 13200 12006 11225 222 15441 16803 14635 15529 11469 17899 13549 14096 13981 12945 13583 16909 15510 9066 13326 10784 7015 11925 14736 15279 14241 11053 10519 18662 200 8141 146 9657 9170 9076 12594 13340 10049 10862 7842 1296.4800000000 130 7842 37 30 1295.8000000000 1297.1800000000 1.3800000000 130 1996 0.5714285714 6 7 1296.3000000000 100.0000000000 30 100 310.1666666666 False False 166 190 948 69 246 550 142 84 156 1087 999 191 267 141 392 146 116 72 462 158 127 212 433 110 210 116 652 608 145 110 b72ba06c-60e9-4a83-a24a-a2d7f465bb65 Glycine Acid (Amino) M000031 101 no C2H5NO2 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) 56-40-6 ChEBI:15428 C00037 glycine 4ca0f2ad-18d5-4044-8350-504ffe609b2c Glycine (3TMS) A133001 101 C11H29NO2Si3 5630-82-0 True False False 1 7843 1302.0900000000 130 7843 51 51 1301.5500000000 1302.5500000000 1.0000000000 132 4404 0.7333333333 9 15 1302.0300000000 415.8761509567 51 100 1402.3137254902 False False 1099 2190 2045 938 1126 1031 2261 1533 1014 648 1412 95 916 1531 873 1023 2716 337 1355 1054 1844 2241 828 1173 727 1602 1289 2005 754 1512 785 1234 1384 1256 1044 1083 1182 1481 948 2385 1015 1315 95 594 1693 2055 7749 1009 1132 738 2169 37e8fffb-70da-4399-b724-476bd8715ef0 Succinic acid Acid (Dicarboxylic) M000074 101 C4H6O4 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) 110-15-6 ChEBI:15741 C00042 succinate 1f4c55c2-6f41-4b79-b994-aacdf9d87c19 Succinic acid (2TMS) A134001 101 C10H22O4Si2 40309-57-7 True False False 1 7844 1309.2000000000 130 7844 53 52 1308.8300000000 1309.7500000000 0.9200000000 136 1808 0.7500000000 15 24 1309.2200000000 259.6685414400 52 100 661.4615384615 False False 605 992 696 584 567 628 594 74 576 734 1521 56 549 68 647 593 732 1284 506 67 865 634 528 610 1661 607 885 797 412 471 806 590 565 374 439 445 1185 680 663 494 594 374 1386 538 1066 530 502 642 596 587 1090 707 7845 1315.6800000000 130 7845 36 33 1315.2700000000 1316.1600000000 0.8900000000 138 14614 1.0000000000 1 1 1315.6800000000 100.0000000000 33 100 146.0000000000 False False 65 90 359 103 115 157 123 127 116 126 213 437 68 445 155 83 56 69 54 129 73 108 295 118 73 59 117 97 241 271 85 55 136 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 7846 1319.2600000000 130 7846 48 48 1319.0200000000 1319.6200000000 0.6000000000 140 3075 0.9473684210 7 57 1319.2300000000 5368.3091960607 48 100 10270.3750000000 False False 2822 5482 2651 11531 8086 9027 13622 9195 9786 10274 9935 10181 12721 8412 13043 13300 3776 11184 11089 12692 14777 11105 10645 14887 10619 9353 10007 15829 10142 6060 10958 2574 15034 5793 13233 11917 12911 9070 14527 11003 11740 12519 9831 4855 7849 12598 13673 10660 7847 1327.0400000000 130 7847 10 7 1326.5800000000 1327.6300000000 1.0500000000 144 6153 1.0000000000 1 1 1327.0400000000 100.0000000000 7 100 75.1428571428 False False 80 51 97 82 64 82 70 7848 1332.1600000000 130 7848 37 31 1331.6800000000 1332.8800000000 1.2000000000 146 7866 1.0000000000 1 1 1332.1600000000 100.0000000000 31 100 73.3548387096 False False 57 102 82 72 104 81 60 74 77 79 73 66 65 89 94 71 60 69 77 64 64 63 82 54 73 85 74 57 59 85 62 7849 1339.9600000000 130 7849 60 52 1339.2600000000 1340.8000000000 1.5400000000 149 9258 1.0000000000 1 1 1339.9600000000 100.0000000000 52 100 163.3461538461 False False 223 205 259 101 177 240 263 98 201 68 151 99 225 195 167 166 70 88 199 187 162 217 131 220 103 192 64 232 87 198 89 199 66 232 225 248 240 84 152 90 156 123 177 63 172 219 210 190 185 111 103 172 7850 1345.3000000000 130 7850 28 20 1344.6500000000 1346.1200000000 1.4700000000 153 10508 1.0000000000 1 1 1345.3000000000 100.0000000000 20 100 68.6500000000 False False 68 84 62 61 58 82 63 56 70 56 70 61 68 81 91 65 63 98 53 63 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 7851 1350.0500000000 130 7851 48 48 1349.7000000000 1350.2900000000 0.5900000000 154 4216 0.8627450980 19 51 1350.0200000000 1047.4980353931 48 100 2599.5833333333 False False 1087 2257 4082 1329 1483 4173 5631 1795 1840 417 4378 2205 11383 1081 473 10913 1307 1907 2340 4837 443 1642 1174 2579 1665 3677 1056 1751 1004 1749 4020 2051 2868 1802 1041 1743 1456 3744 359 1530 550 7549 7486 1531 1833 1552 361 1646 7852 1354.7800000000 130 7852 66 50 1354.2500000000 1355.5000000000 1.2500000000 155 13834 1.0000000000 1 1 1354.7800000000 100.0000000000 50 100 185.0000000000 False False 461 745 643 200 114 113 93 102 97 111 150 55 148 74 135 110 97 816 150 74 87 204 121 209 189 97 89 133 120 112 250 132 278 128 132 136 168 164 72 123 140 110 69 170 78 650 136 171 191 103 7853 1364.0400000000 130 7853 8 8 1363.8000000000 1364.3400000000 0.5400000000 159 15195 1.0000000000 1 1 1364.0400000000 100.0000000000 8 100 65.5000000000 False False 79 63 53 69 70 55 82 53 7854 1368.4500000000 130 7854 47 46 1368.2000000000 1368.8000000000 0.6000000000 161 2880 3.0000000000 1 1 1368.4500000000 100.0000000000 46 100 632.5869565217 False False 150 317 1220 440 628 811 974 293 673 181 1151 485 1720 447 1782 174 135 643 749 120 141 541 1160 786 869 433 165 412 557 805 359 1040 336 348 564 484 816 114 373 509 1721 1567 409 320 530 647 7855 1373.6400000000 130 7855 10 10 1373.4900000000 1373.7600000000 0.2700000000 163 5670 0.4285714285 4 7 1373.7800000000 668.0366864083 10 100 463.4000000000 False False 327 511 346 464 361 490 614 419 731 371 7856 1374.9400000000 130 7856 41 38 1374.1300000000 1375.3800000000 1.2500000000 163 8337 1.0000000000 1 1 1374.9400000000 100.0000000000 38 100 854.8684210526 False False 622 1544 425 522 1230 1650 672 848 562 2718 444 3313 584 499 1110 339 439 609 501 974 399 385 1018 713 1144 384 396 365 461 698 533 306 2174 1853 427 445 499 680 f172da52-dc56-437b-a5e1-871d6803822c NA A141006 101 True False False 1 7857 1390.2600000000 130 7857 48 48 1389.9600000000 1390.5000000000 0.5400000000 171 4958 0.9655172413 21 29 1390.2400000000 160.7942417770 48 100 581.8541666666 False False 367 812 560 411 514 464 409 409 731 991 455 421 341 720 1056 536 589 511 418 985 925 1016 749 340 517 546 718 418 593 428 366 303 728 643 586 324 581 433 926 730 698 422 442 406 541 573 753 524 7858 1395.1400000000 130 7858 64 47 1394.3100000000 1395.5300000000 1.2200000000 174 12050 1.0000000000 1 1 1395.1400000000 100.0000000000 47 100 137.1489361702 False False 136 287 141 148 121 110 127 98 117 151 131 146 156 141 174 176 133 162 188 158 160 144 102 124 143 147 149 147 142 79 159 116 147 145 97 101 102 128 139 140 118 147 141 96 121 90 121 7859 1400.7600000000 130 7859 64 46 1400.0200000000 1401.3600000000 1.3400000000 178 13223 1.0000000000 1 1 1400.7600000000 100.0000000000 46 100 133.1304347826 False False 225 441 252 83 90 88 116 82 69 98 115 102 101 99 187 494 127 137 128 146 126 114 103 94 115 107 138 90 149 92 242 118 112 85 94 71 89 76 104 71 115 147 225 101 97 69 7860 1405.7000000000 130 7860 48 47 1405.4000000000 1406.1600000000 0.7600000000 180 4945 3.0000000000 1 1 1405.7000000000 100.0000000000 47 100 193.4255319148 False False 103 245 135 176 198 180 228 240 102 126 255 248 213 138 79 311 212 314 351 218 122 422 144 225 235 259 123 384 170 193 120 116 68 160 246 146 210 99 329 108 159 214 85 197 127 161 197 7861 1408.9200000000 130 7861 13 12 1408.6300000000 1409.0300000000 0.4000000000 181 5105 1.0000000000 1 2 1408.9300000000 210.3718536577 12 100 213.5000000000 False False 265 270 254 253 65 385 140 120 62 105 322 321 7862 1410.9800000000 130 7862 48 48 1410.7300000000 1411.1900000000 0.4600000000 182 6316 1.0000000000 1 1 1410.9800000000 100.0000000000 48 100 660.9583333333 False False 404 541 728 388 557 716 523 397 719 1104 541 829 398 598 963 841 564 701 440 1216 1291 1095 946 394 428 798 868 385 653 450 529 399 532 688 649 321 819 390 1020 750 608 547 596 246 702 901 870 683 7863 1418.1400000000 130 7863 27 26 1417.8300000000 1418.6500000000 0.8200000000 187 7626 1.0000000000 1 1 1418.1400000000 100.0000000000 26 100 363.2692307692 False False 203 82 223 182 807 666 739 1026 162 227 955 129 178 74 138 81 126 180 202 481 98 811 1010 133 310 222 7864 1421.0700000000 130 7864 48 48 1420.9100000000 1421.2800000000 0.3700000000 188 3448 0.9090909090 2 11 1421.0400000000 1496.3131073301 48 100 11200.7708333333 False False 2935 5524 3496 14206 10364 10304 4425 8427 13823 29318 8551 11196 6172 15772 29066 4398 4550 3732 6682 4988 35735 8936 17530 6864 6998 6018 14813 3906 14270 3012 13501 1770 14356 11919 16733 8531 13102 5620 27319 9740 20202 7271 4409 2785 9691 14125 31568 8984 7865 1428.4600000000 130 7865 55 55 1428.2000000000 1428.7500000000 0.5500000000 192 5734 0.8888888888 8 9 1428.4000000000 109.2728216976 55 100 506.5272727272 False False 489 472 515 524 524 607 613 463 575 360 579 367 471 541 510 525 610 448 346 543 631 533 493 543 588 470 460 487 562 456 482 507 462 489 544 482 585 674 482 419 482 502 569 448 506 533 430 473 588 532 508 453 553 352 499 7866 1442.1600000000 130 7866 65 54 1441.6900000000 1442.8100000000 1.1200000000 196 8570 1.0000000000 1 2 1442.1400000000 233.4525213262 54 100 135.7037037037 False False 135 129 87 148 122 132 137 130 150 119 110 112 151 155 169 137 169 129 173 154 145 127 137 170 94 180 129 150 126 151 153 147 120 203 150 145 139 131 90 140 134 134 80 151 148 89 129 142 119 133 137 140 81 136 7867 1451.9600000000 130 7867 72 55 1451.4200000000 1452.6600000000 1.2400000000 201 13815 1.0000000000 1 1 1451.9600000000 100.0000000000 55 100 131.6909090909 False False 118 80 103 121 113 109 114 148 130 141 161 140 165 176 183 138 178 112 74 139 175 99 116 162 221 116 122 128 142 133 130 95 135 146 161 147 186 112 90 102 114 107 110 150 135 131 116 177 162 143 174 109 100 70 84 e1c96184-edca-44c4-bb80-68492e5bf368 NA145015 A145015 101 True False False 1 7868 1455.4600000000 130 7868 55 55 1455.2400000000 1455.8300000000 0.5900000000 202 4792 1.0000000000 10 24 1455.4000000000 574.3346747747 55 100 1518.4000000000 False False 1649 1784 1881 1581 1612 1777 1910 1303 1685 1006 1665 593 1300 1693 1836 1623 2032 1259 450 2004 1922 1741 1645 1773 1924 754 1753 1282 1680 1545 1714 1454 1553 1105 1770 1670 1927 1819 1377 1143 1641 1446 1825 424 1600 1438 705 1577 1931 1948 1793 1536 1637 436 1381 7869 1461.0000000000 130 7869 48 48 1460.7200000000 1461.3700000000 0.6500000000 206 6000 1.0000000000 2 4 1461.0200000000 221.1052213763 48 100 3151.5416666666 False False 2525 4871 3923 1893 3098 3022 3476 1592 2006 3169 2398 3086 2553 4413 2003 3890 3438 3582 2497 6277 2765 4987 3661 2465 3084 4008 4182 2228 2612 3487 2967 2978 4182 3938 2738 1846 2669 2476 1853 4007 3723 3636 3672 1109 2607 3944 1257 4481 7870 1463.8900000000 130 7870 12 12 1463.5200000000 1464.0500000000 0.5300000000 207 7005 1.0000000000 1 1 1463.8900000000 100.0000000000 12 100 230.5000000000 False False 260 177 64 73 185 295 578 463 220 91 270 90 7871 1464.7400000000 130 7871 16 16 1464.3700000000 1465.1200000000 0.7500000000 208 8312 1.0000000000 1 1 1464.7400000000 100.0000000000 16 100 489.9375000000 False False 71 133 768 105 559 118 96 1095 265 321 319 644 2265 388 76 616 7872 1471.3200000000 130 7872 73 46 1470.0400000000 1472.0300000000 1.9900000000 210 9918 1.0000000000 1 1 1471.3200000000 100.0000000000 46 100 113.7173913043 False False 87 119 54 119 100 78 94 88 70 157 145 117 171 124 155 134 120 103 124 128 135 151 102 130 79 112 127 112 102 119 89 121 122 126 135 100 104 133 86 102 153 61 128 144 90 81 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 7873 1475.7800000000 130 7873 49 49 1475.4500000000 1476.4300000000 0.9800000000 211 619 0.8965517241 80 87 1475.7400000000 182.2338125782 49 100 788.2653061224 False False 258 556 376 624 659 630 378 377 728 2460 528 76 451 485 1005 2680 660 314 516 313 426 2686 490 1197 749 452 399 945 434 616 173 646 140 2259 974 668 426 581 306 2352 499 1673 504 601 336 548 816 2112 543 7874 1488.7000000000 130 7874 34 30 1488.0600000000 1489.4000000000 1.3400000000 217 13166 1.0000000000 1 1 1488.7000000000 100.0000000000 30 100 89.3333333333 False False 110 216 142 60 54 83 81 75 84 71 68 215 75 59 66 104 60 68 103 63 58 89 132 77 70 71 80 83 71 92 7875 1499.2800000000 130 7875 118 51 1497.5200000000 1501.2200000000 3.7000000000 221 14637 1.0000000000 1 1 1499.2800000000 100.0000000000 51 100 260.1372549019 False False 139 1035 172 145 90 603 141 73 261 137 689 77 219 907 147 274 1086 68 98 86 88 286 176 249 113 118 112 133 111 94 147 203 177 126 220 110 87 129 229 248 253 95 106 134 1322 1020 108 116 226 167 117 7876 1504.6500000000 130 7876 44 40 1504.2000000000 1505.0700000000 0.8700000000 223 5220 1.0000000000 1 1 1504.6500000000 100.0000000000 40 100 143.9500000000 False False 149 270 158 180 86 86 210 151 140 64 180 170 184 224 121 179 251 125 152 104 99 124 198 169 173 88 121 175 137 145 105 124 170 58 54 80 201 134 111 108 7877 1508.1600000000 130 7877 45 45 1507.8500000000 1508.7100000000 0.8600000000 226 3626 9.0000000000 1 1 1508.1600000000 100.0000000000 45 100 686.0888888888 False False 911 730 411 1049 1189 460 682 64 792 431 1431 431 2093 57 317 437 235 78 887 390 670 626 647 118 139 101 993 142 4098 649 201 759 724 398 63 335 1011 71 2026 1573 90 385 1266 118 596 7878 1515.7100000000 130 7878 55 54 1515.2900000000 1516.2500000000 0.9600000000 229 7723 1.0000000000 1 1 1515.7100000000 100.0000000000 54 100 914.6111111111 False False 745 989 669 1203 1121 924 884 99 867 132 852 1211 88 1072 939 881 1275 1606 890 188 700 778 961 480 1328 1074 1277 1103 1110 827 1045 927 1342 1017 978 703 817 830 1589 1175 1471 760 1549 1134 114 718 66 849 1010 471 1077 1197 1397 880 7879 1520.1600000000 130 7879 52 47 1519.5500000000 1520.6500000000 1.1000000000 232 9190 1.0000000000 1 1 1520.1600000000 100.0000000000 47 100 278.1702127659 False False 286 422 266 392 262 155 267 153 94 121 301 420 349 520 330 117 436 226 152 274 460 439 496 112 239 213 349 280 243 305 165 236 343 231 277 349 235 155 360 184 431 515 93 224 278 111 208 7880 1523.3300000000 130 7880 34 31 1522.7100000000 1524.8000000000 2.0900000000 232 10594 1.0000000000 2 2 1523.6400000000 202.5164467789 31 100 406.0322580645 False False 142 548 391 86 384 86 86 84 87 107 1971 1977 1152 1213 181 157 1389 449 144 104 402 90 132 63 136 67 84 134 181 393 167 7881 1527.1000000000 130 7881 55 53 1526.0000000000 1527.8400000000 1.8400000000 234 4172 2.0000000000 1 1 1527.1000000000 100.0000000000 53 100 4223.7735849056 False False 3103 3947 2421 6223 4672 4914 4033 333 5386 323 4903 7267 263 4598 5080 2325 6995 8725 4045 580 360 357 4422 1281 7471 5167 5953 4167 4752 3827 5746 1590 6275 2408 4946 1569 4820 6885 6725 4217 6225 3796 7608 6066 477 4907 3579 3626 2096 4542 5455 8268 4141 7882 1537.3400000000 130 7882 51 48 1536.7800000000 1537.8300000000 1.0500000000 240 6022 2.0000000000 1 1 1537.3400000000 100.0000000000 48 100 208.6250000000 False False 406 1025 237 154 175 135 164 196 129 193 201 173 179 121 159 195 275 214 169 128 208 176 173 265 180 156 217 166 156 235 130 368 160 167 165 195 149 164 163 233 153 170 206 436 171 152 128 144 eb7383e2-8025-4347-a7fa-758a2bed3e16 Threonic acid Acid (Hydroxy) M000078 101 L- C4H8O5 InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1 7306-96-9 ChEBI:15908 C01620 threonate 37ec4174-f358-4860-9d99-98104be33a70 Threonic acid (4TMS) A156001 101 C16H40O5Si4 38191-88-7 True False False 1 7883 1543.1700000000 130 7883 49 49 1543.0200000000 1543.4700000000 0.4500000000 244 4987 0.9743589743 5 39 1543.1900000000 1228.2724588612 49 100 4086.1836734693 False False 4227 6567 4098 3523 4027 3960 3541 4980 68 3743 5440 3506 4392 3060 4314 5456 4137 6646 4184 3483 3688 7184 3750 4012 4594 2820 3289 5476 3939 3271 3096 2571 3087 5349 3727 3243 3068 3314 2981 9596 4454 3943 3274 3516 4375 3222 3295 5239 3498 7884 1549.2700000000 130 7884 11 11 1548.7900000000 1549.7000000000 0.9100000000 246 5965 1.0000000000 1 1 1549.2700000000 100.0000000000 11 100 119.8181818181 False False 115 319 72 70 255 94 94 74 66 92 67 19b5ec6a-0881-47a0-8f72-d76dd8efd861 D155405 A155014 101 True False False 1 7885 1552.6500000000 130 7885 53 53 1552.4400000000 1552.9800000000 0.5400000000 248 3964 0.6363636363 2 22 1552.6700000000 2328.2458731423 53 100 5019.6415094339 False False 6816 11544 6953 5104 6256 4415 6483 292 5501 3719 4341 210 6410 206 5440 5853 4457 2642 5240 68 11780 6131 7119 7201 4679 6561 4853 5994 5085 6721 4854 6823 4701 5719 4725 6641 3967 3052 4396 5928 4345 5423 3784 6550 2632 337 4423 6405 6532 5431 4338 3069 3892 7886 1557.9900000000 130 7886 49 47 1557.7100000000 1558.2300000000 0.5200000000 250 4860 2.0000000000 1 1 1557.9900000000 100.0000000000 47 100 546.5744680851 False False 492 915 226 649 512 442 274 449 599 750 335 472 827 1123 83 1002 390 568 282 757 505 676 585 552 313 674 350 658 428 495 410 259 786 824 422 681 436 1014 543 534 168 146 436 470 698 1044 435 7887 1564.4300000000 130 7887 9 9 1564.2500000000 1564.7000000000 0.4500000000 253 9859 1.0000000000 1 1 1564.4300000000 100.0000000000 9 100 77.2222222222 False False 67 110 72 52 124 75 55 57 83 7888 1570.3000000000 130 7888 49 49 1569.9000000000 1570.9500000000 1.0500000000 256 109 3.0000000000 1 1 1570.3000000000 100.0000000000 49 100 604.1632653061 False False 356 630 542 538 398 617 582 752 395 498 512 615 792 548 601 1091 449 1213 929 618 698 883 625 545 762 757 530 1310 597 520 613 483 496 481 603 673 574 566 520 699 55 384 520 612 313 476 663 466 504 7889 1574.0800000000 130 7889 28 25 1573.7400000000 1574.9500000000 1.2100000000 257 13182 1.0000000000 1 1 1574.0800000000 100.0000000000 25 100 75.8800000000 False False 66 110 73 54 68 108 88 73 65 73 76 66 74 71 89 74 85 71 57 83 74 85 58 70 86 7890 1583.5400000000 130 7890 23 23 1583.1600000000 1583.7300000000 0.5700000000 262 2581 8.5000000000 1 2 1583.5500000000 100.0000000000 23 100 253.3043478260 False False 171 252 214 301 324 117 220 369 500 315 246 312 374 227 72 318 96 217 81 430 206 309 155 7891 1586.5400000000 130 7891 34 28 1586.0200000000 1587.0500000000 1.0300000000 263 4982 1.0000000000 1 1 1586.5400000000 100.0000000000 28 100 118.8571428571 False False 203 358 282 67 80 70 92 78 72 113 80 121 244 70 59 77 110 293 117 61 53 52 58 118 124 106 80 90 7892 1594.0600000000 130 7892 46 33 1593.1400000000 1594.8800000000 1.7400000000 269 6799 1.0000000000 1 1 1594.0600000000 100.0000000000 33 100 86.2727272727 False False 106 94 75 89 83 114 61 77 59 104 72 70 124 73 85 103 87 117 65 65 128 74 67 100 83 63 97 77 79 81 91 99 85 7893 1599.4500000000 130 7893 48 48 1599.1100000000 1599.7600000000 0.6500000000 272 3903 0.8750000000 3 16 1599.4100000000 1054.3419364486 48 100 3247.0416666666 False False 2424 3295 4543 3292 3146 2946 2232 2652 3864 3686 3417 2793 2023 3347 4588 2513 2595 2583 2503 2931 3605 3159 4231 3568 2835 2926 3146 2529 4886 2752 3181 2500 2667 3607 5249 3213 4188 2347 5367 3462 2898 4016 2474 2170 2860 3253 4756 2640 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 7894 1612.3000000000 130 7894 48 48 1612.0000000000 1612.5700000000 0.5700000000 276 342 0.8461538461 16 52 1612.2600000000 897.8777735414 48 100 2376.0416666666 False False 503 1395 2907 2093 1157 3121 3468 2216 1902 1884 3015 2299 5294 1702 1694 5471 1620 1286 1165 3096 3479 1395 2861 2585 1369 2486 2984 1511 1101 724 2973 850 7670 2948 1242 2374 2120 2152 1206 1344 3022 4691 4078 616 1970 3603 1575 1833 7895 1616.6400000000 130 7895 51 50 1616.4600000000 1616.9300000000 0.4700000000 277 4095 0.7777777777 3 9 1616.6400000000 866.6804637697 50 100 1000.9000000000 False False 1585 1898 1069 988 1084 1002 1166 1238 728 571 1452 152 1269 1136 733 300 1217 73 1628 1422 1298 1318 620 1464 889 1047 870 1211 852 1590 780 1187 1132 1816 458 400 773 1310 901 1005 431 1475 246 1140 1026 1188 1083 771 341 712 7896 1626.0400000000 130 7896 61 47 1625.1200000000 1626.6100000000 1.4900000000 281 11864 1.0000000000 1 1 1626.0400000000 100.0000000000 47 100 115.6808510638 False False 69 162 122 140 111 65 136 129 124 92 89 97 137 129 97 95 143 121 198 130 157 140 107 122 96 152 96 128 109 95 113 89 167 117 78 121 128 151 110 100 87 108 84 110 115 94 77 7897 1629.4800000000 130 7897 17 11 1628.8100000000 1630.1100000000 1.3000000000 283 6088 0.3333333333 5 6 1629.5000000000 103.5081831135 11 100 112.1818181818 False False 132 60 96 80 126 133 110 66 189 117 125 7898 1633.1200000000 130 7898 52 36 1631.9400000000 1633.9500000000 2.0100000000 284 15155 1.0000000000 1 1 1633.1200000000 100.0000000000 36 100 95.5277777777 False False 84 179 116 88 115 72 132 58 71 76 84 83 112 110 166 109 61 159 105 116 90 82 78 89 74 101 71 111 101 85 82 52 56 85 119 67 7899 1639.5700000000 130 7899 14 13 1639.1900000000 1639.8900000000 0.7000000000 287 5954 1.0000000000 1 1 1639.5700000000 100.0000000000 13 100 73.1538461538 False False 76 60 60 70 89 65 76 53 99 84 88 71 60 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 7900 1644.8800000000 130 7900 50 50 1644.6300000000 1644.9800000000 0.3500000000 289 827 0.7111111111 1 45 1644.8600000000 3002.2137633014 50 100 9624.6600000000 False False 13716 15978 10995 7022 12105 10776 16060 9190 6181 4330 11332 588 10671 11879 5476 2564 13203 350 15768 15633 14697 19853 4668 10535 6096 11322 8712 15207 6286 10540 6467 13727 12291 11358 3994 3409 6740 12885 6921 14310 3659 13310 1856 11685 11770 11906 17052 6982 2902 6276 7901 1652.9400000000 130 7901 14 14 1652.6200000000 1653.3200000000 0.7000000000 292 8279 1.0000000000 1 1 1652.9400000000 100.0000000000 14 100 66.9285714285 False False 62 56 58 77 65 74 52 77 60 62 74 70 63 87 7902 1665.0200000000 130 7902 48 48 1664.4900000000 1665.3600000000 0.8700000000 296 2430 34.0000000000 1 1 1665.0200000000 100.0000000000 48 100 3620.0833333333 False False 870 2030 6942 3685 2927 4608 3034 2924 3148 3485 3705 2836 4962 3739 4730 5585 1865 2219 2129 3561 5230 2424 5566 6220 3442 3043 4814 1272 1931 1228 6050 848 7277 5347 3614 3579 3946 3141 3317 2714 4339 5257 4405 511 3277 5411 4270 2307 7903 1670.6100000000 130 7903 51 37 1669.8000000000 1671.3800000000 1.5800000000 298 11114 1.0000000000 1 1 1670.6100000000 100.0000000000 37 100 106.6756756756 False False 108 164 84 106 58 110 85 96 94 121 122 131 140 134 90 134 132 82 88 95 132 130 108 108 62 125 143 104 116 99 139 97 74 88 68 81 99 7904 1681.2400000000 130 7904 48 48 1680.8500000000 1681.6000000000 0.7500000000 304 1764 9.5000000000 1 2 1681.2800000000 115.5201140185 48 100 438.3333333333 False False 426 1049 441 396 369 355 430 394 276 544 376 366 418 447 531 521 502 496 450 284 527 454 347 383 430 443 344 416 463 454 376 375 587 351 456 396 341 351 585 515 451 439 431 477 344 418 453 362 7905 1689.7700000000 130 7905 55 48 1689.2800000000 1690.1700000000 0.8900000000 309 14536 1.0000000000 1 1 1689.7700000000 100.0000000000 48 100 226.6875000000 False False 193 246 287 281 239 229 266 225 115 253 195 220 154 274 255 262 203 241 231 86 245 276 255 276 180 181 260 181 252 204 228 254 232 270 276 196 222 234 250 270 169 258 255 172 220 255 201 154 7906 1698.7000000000 130 7906 63 55 1698.1300000000 1699.1300000000 1.0000000000 315 4897 1.0000000000 1 1 1698.7000000000 100.0000000000 55 100 147.5090909090 False False 245 416 266 106 98 175 128 100 143 113 124 104 75 143 78 140 143 99 205 104 67 325 148 82 186 161 106 136 132 145 127 172 132 90 146 159 248 200 185 94 139 153 208 102 65 84 116 152 118 90 126 217 188 222 87 7907 1702.3200000000 130 7907 48 46 1701.9300000000 1702.5600000000 0.6300000000 316 3577 1.6000000000 3 5 1702.3200000000 250.1473798951 46 100 322.4347826086 False False 149 558 677 557 83 249 425 197 215 148 266 96 457 232 103 405 541 573 753 99 448 291 770 139 248 138 262 214 178 175 707 165 201 200 334 94 186 175 692 82 513 475 735 192 234 201 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 7908 1707.7300000000 130 7908 53 53 1707.5300000000 1707.9200000000 0.3900000000 319 3473 0.9818181818 16 55 1707.7700000000 1714.4199580246 53 100 4462.2452830188 False True 5011 4714 4925 4876 4337 4693 4636 2627 4820 2952 3924 4867 2172 5214 5097 5155 4814 4749 5132 3333 4919 4804 4434 2780 5165 4925 4983 5298 4294 4138 4979 4867 4346 4698 4486 4926 4672 4275 4668 4475 5106 3803 4516 4768 2778 3869 4848 4779 4088 4426 5014 4337 3987 7909 1715.8300000000 130 7909 10 10 1715.3300000000 1716.0900000000 0.7600000000 322 9058 1.0000000000 1 1 1715.8300000000 100.0000000000 10 100 74.8000000000 False False 97 79 73 62 54 102 64 57 80 80 7910 1720.4800000000 130 7910 51 48 1720.2000000000 1720.8900000000 0.6900000000 324 3125 2.0000000000 1 1 1720.4800000000 100.0000000000 48 100 301.1875000000 False False 373 304 401 258 361 354 374 371 274 101 443 374 245 197 146 250 400 367 370 718 149 255 184 523 327 381 277 434 199 381 445 336 96 223 175 355 273 434 118 322 114 252 274 206 438 273 124 208 7911 1725.3500000000 130 7911 51 39 1724.8500000000 1725.9400000000 1.0900000000 327 1323 1.3333333333 2 3 1725.3200000000 117.7162034386 39 100 118.4615384615 False False 124 315 81 84 84 82 92 94 97 131 93 138 198 154 207 120 109 235 84 98 105 178 148 86 125 93 126 61 112 129 63 83 78 113 63 110 118 122 87 7912 1733.3000000000 130 7912 49 42 1732.7400000000 1733.7400000000 1.0000000000 329 13775 1.0000000000 1 1 1733.3000000000 100.0000000000 42 100 115.2619047619 False False 71 230 79 117 83 84 88 151 222 80 73 80 183 155 100 123 85 114 167 64 166 78 66 82 148 84 91 61 169 138 134 78 88 191 116 142 118 100 69 106 157 110 7a1c7e74-2392-4c09-b32b-842c27c44fbb NA176001 (classified unknown) A176001 101 C20H50O6Si5 True False False 1 7913 1736.9800000000 130 7913 48 48 1736.7700000000 1737.3800000000 0.6100000000 331 2595 1.0000000000 12 18 1736.9500000000 215.1074161196 48 100 604.0416666666 False False 702 1630 908 519 523 514 566 676 336 526 644 568 607 486 586 747 842 742 624 244 572 800 530 662 533 642 561 694 473 662 532 723 515 416 504 621 523 517 491 660 404 604 578 909 455 526 471 426 7914 1745.1800000000 130 7914 44 42 1744.6400000000 1745.6400000000 1.0000000000 333 2245 2.0000000000 1 1 1745.1800000000 100.0000000000 42 100 388.5238095238 False False 334 440 259 415 570 392 217 568 422 477 299 296 314 466 474 581 268 319 326 610 465 272 390 579 337 444 496 272 421 337 410 396 365 323 356 284 393 391 427 329 297 287 7915 1752.9500000000 130 7915 61 54 1752.1300000000 1753.6400000000 1.5100000000 335 4710 2.0000000000 1 1 1752.9500000000 100.0000000000 54 100 166.0000000000 False False 192 265 181 130 100 130 70 184 118 266 260 179 240 135 81 106 93 137 179 109 420 246 55 89 1197 154 117 133 85 87 79 152 101 105 157 102 153 149 211 114 76 112 98 185 109 433 94 94 105 155 75 113 144 110 881c34a3-a245-4cea-91cf-2174e1833943 D176099 A176024 101 True False False 1 7916 1756.5400000000 130 7916 50 49 1756.0300000000 1756.8800000000 0.8500000000 337 4559 0.2307692307 2 13 1756.5400000000 2268.5985192336 49 100 1144.8367346938 False False 1815 2192 1647 980 1208 1016 1726 1544 493 428 1592 110 1408 1306 669 428 1328 2555 1639 1488 722 590 1406 779 1377 1181 1442 947 1898 859 1467 1077 1968 557 446 838 1349 875 1358 455 1573 362 1244 1174 1240 1200 821 419 901 7917 1765.4600000000 130 7917 53 48 1764.4300000000 1765.9000000000 1.4700000000 339 3702 0.8000000000 3 5 1765.4100000000 149.3866544664 48 100 332.8333333333 False False 79 136 158 412 254 448 242 243 379 415 341 304 316 342 862 283 148 116 176 234 613 158 569 437 244 255 553 122 299 106 557 93 649 506 350 267 477 244 468 252 437 344 255 72 292 635 558 276 7918 1774.9700000000 130 7918 61 35 1774.1200000000 1776.1300000000 2.0100000000 340 11126 1.0000000000 1 1 1774.9700000000 100.0000000000 35 100 93.7428571428 False False 90 96 62 97 90 98 78 68 118 86 67 102 69 70 86 79 99 149 106 83 115 90 77 126 113 149 77 77 116 104 102 71 106 79 86 7919 1783.7400000000 130 7919 39 30 1783.1300000000 1784.7200000000 1.5900000000 342 12502 1.0000000000 1 2 1783.6500000000 133.0303809454 30 100 86.4333333333 False False 85 85 70 112 86 100 127 110 81 73 65 134 66 102 69 72 83 104 75 99 72 64 58 91 79 51 75 144 72 89 58c19ed9-39b1-45fd-810b-6401777f1260 NA181001 A181001 101 True False False 1 7920 1789.2200000000 130 7920 48 48 1788.9200000000 1789.7800000000 0.8600000000 345 2691 0.8888888888 6 9 1789.2200000000 211.0873568728 48 100 450.8333333333 False False 253 471 372 443 422 516 503 538 353 428 480 478 519 445 489 549 346 563 539 313 517 598 494 458 479 466 503 575 488 311 437 290 453 405 457 463 448 408 432 577 378 496 473 277 437 492 429 379 7921 1802.5200000000 130 7921 48 48 1802.0900000000 1803.4900000000 1.4000000000 347 2993 17.0000000000 1 2 1802.5400000000 100.7847967361 48 100 5907.3750000000 False False 3873 7056 10880 4763 6745 6082 4436 4635 8130 9362 6095 5971 3763 6408 11103 4324 9097 3705 3681 3411 11669 5518 8104 7034 3338 4769 7351 4893 5326 3893 4479 2646 9092 5461 4632 3979 5352 3134 9527 4504 6211 3539 4830 6009 5239 6914 8049 4542 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 7922 1811.5800000000 130 7922 48 48 1811.2800000000 1812.3700000000 1.0900000000 348 162 0.9237288135 21 118 1811.6000000000 2994.5928943577 48 100 23512.9583333333 False False 22784 22215 23284 21099 22587 21289 22287 23172 24442 28699 23163 21067 22782 22512 34385 22743 23330 22598 23021 23230 30462 23754 25940 23033 21464 20921 22093 22880 21442 21942 21185 23025 29395 22349 21842 22701 22373 23959 29555 22427 25110 21027 22993 22743 23260 23816 25832 20410 7923 1815.6100000000 130 7923 30 30 1814.8300000000 1816.2600000000 1.4300000000 348 299 10.0000000000 1 3 1815.5000000000 878.5460374671 30 100 15137.8000000000 False False 17532 3211 16073 13625 15691 13685 17519 20171 56 17186 13392 16655 16166 20483 19892 16969 16083 16036 20666 15409 13341 18678 16994 18331 16102 83 13966 16927 17831 15381 7924 1817.0000000000 130 7924 11 11 1816.5700000000 1817.4200000000 0.8500000000 348 9042 1.0000000000 1 1 1817.0000000000 100.0000000000 11 100 5777.9090909090 False False 63 64 130 20756 21034 20955 89 133 170 71 92 7925 1827.1800000000 130 7925 38 20 1825.6500000000 1828.1800000000 2.5300000000 352 10457 1.0000000000 1 1 1827.1800000000 100.0000000000 20 100 118.3500000000 False False 182 347 61 77 77 92 115 88 103 247 76 64 115 66 150 132 65 104 121 85 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 7926 1839.8200000000 130 7926 48 48 1839.4300000000 1840.4300000000 1.0000000000 358 1898 0.7540983606 20 61 1839.8300000000 750.2037652890 48 100 2579.4583333333 False False 2057 4376 2439 1973 2873 3178 2466 2511 1014 2142 3973 3028 3415 2613 2280 3026 2806 2711 2522 2035 2140 3491 3278 4560 2400 2370 2947 3162 2296 2522 2532 1512 1776 2020 2418 3172 3096 2024 1270 2926 1427 2774 3288 592 3064 3567 1677 2075 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 7927 1848.4900000000 130 7927 48 48 1848.1900000000 1848.9200000000 0.7300000000 362 2151 0.8630136986 29 73 1848.4500000000 408.5433883621 48 100 1231.4583333333 False False 1900 4127 1935 628 601 840 519 996 471 1535 622 401 1238 1267 1168 1051 7877 1596 709 817 1831 841 889 1033 731 612 1035 1454 314 1790 632 1650 1884 655 752 990 826 641 1619 872 1090 1057 523 1241 775 1020 1172 883 7928 1854.7000000000 130 7928 49 48 1854.0300000000 1855.1000000000 1.0700000000 365 2338 5.0000000000 1 1 1854.7000000000 100.0000000000 48 100 570.1041666666 False False 572 1149 552 738 680 571 716 747 397 237 892 700 657 434 285 878 80 753 756 250 194 883 569 643 627 739 544 634 634 495 769 569 176 609 561 662 512 767 180 749 201 706 894 505 571 458 209 261 7929 1857.4300000000 130 7929 35 32 1856.6200000000 1858.4000000000 1.7800000000 365 5870 1.0000000000 1 1 1857.4300000000 100.0000000000 32 100 370.0312500000 False False 293 711 400 61 159 86 84 472 72 90 181 186 133 4662 1051 93 195 110 176 219 74 220 434 77 90 117 438 407 142 67 229 112 7930 1866.2800000000 130 7930 58 45 1865.5500000000 1867.4100000000 1.8600000000 370 7468 1.0000000000 1 1 1866.2800000000 100.0000000000 45 100 191.8444444444 False False 99 213 103 178 294 142 206 74 116 181 227 194 222 160 288 181 104 243 151 261 214 268 186 443 108 181 168 214 107 187 179 221 201 143 206 273 189 91 169 103 211 327 328 186 93 7931 1868.4800000000 130 7931 33 25 1867.7300000000 1868.9700000000 1.2400000000 371 8919 1.0000000000 1 1 1868.4800000000 100.0000000000 25 100 143.8400000000 False False 116 412 135 122 171 75 155 185 193 166 90 135 103 79 170 129 187 79 238 77 95 72 167 167 78 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 7932 1874.6900000000 130 7932 48 48 1874.4600000000 1875.1100000000 0.6500000000 372 733 0.8484848484 11 33 1874.6900000000 849.9681514447 48 100 2402.3125000000 False False 3394 7420 3396 1318 1317 1538 1381 1884 757 2133 1542 1057 1993 1845 2047 1925 11971 6709 1505 1403 2785 1632 1612 2927 1374 1481 1930 5961 1042 3219 1433 3032 3074 1382 1481 1881 1441 1415 2502 1830 1617 2042 1182 3248 1559 1936 2118 1640 7933 1895.5400000000 130 7933 52 48 1894.9600000000 1895.9000000000 0.9400000000 380 584 2.0000000000 3 3 1895.5000000000 100.0000000000 48 100 304.4791666666 False False 431 919 397 149 174 224 152 231 108 296 185 111 278 250 283 211 1440 833 205 188 340 227 203 342 121 193 213 835 138 352 191 410 434 204 201 173 202 184 368 232 235 236 151 450 195 222 282 216 7934 1900.5900000000 130 7934 75 55 1899.7300000000 1901.5700000000 1.8400000000 382 12447 1.0000000000 1 1 1900.5900000000 100.0000000000 55 100 172.9090909090 False False 164 290 121 228 199 142 185 106 191 127 143 180 89 124 103 149 157 246 150 218 116 105 117 156 253 187 201 258 228 157 168 241 140 249 228 201 156 138 171 232 216 228 178 94 283 89 76 80 262 225 106 125 272 103 159 7935 1907.6200000000 130 7935 65 48 1906.4300000000 1908.3300000000 1.9000000000 385 6811 1.0000000000 1 2 1907.7300000000 265.6412437699 48 100 243.6458333333 False False 560 1273 731 169 121 143 175 216 138 91 179 171 211 165 138 251 1170 188 229 172 108 218 178 183 160 202 106 219 148 358 144 636 128 169 144 165 110 202 83 212 75 180 147 421 138 123 107 140 7936 1913.0800000000 130 7936 67 51 1912.2000000000 1916.8800000000 4.6800000000 386 4332 1.0000000000 1 1 1913.0800000000 100.0000000000 51 100 759.6470588235 False False 3773 7212 1799 147 194 173 922 727 90 258 241 187 420 165 303 215 233 372 55 2693 294 182 282 285 986 298 765 163 756 307 1179 392 2837 156 3277 247 235 119 961 173 360 219 276 116 210 258 2365 185 311 176 193 7937 1929.8700000000 130 7937 50 48 1929.4900000000 1930.6100000000 1.1200000000 391 3217 3.0000000000 4 4 1929.7800000000 100.0000000000 48 100 384.7500000000 False False 260 527 237 376 426 356 388 232 314 480 469 345 337 483 374 377 290 313 402 640 452 358 467 507 369 389 397 363 447 402 387 186 375 296 487 374 428 306 362 413 397 423 469 140 385 504 333 426 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 7938 1939.8400000000 130 7938 48 48 1939.1700000000 1940.4000000000 1.2300000000 397 1378 0.7956204379 30 137 1939.9200000000 2984.1871035015 48 100 14833.1250000000 False False 19705 24866 15692 11684 14704 14191 19084 22024 7505 5340 16992 14459 19922 10775 4578 24360 15123 24070 22963 26898 5307 25102 8813 17269 17889 21998 9596 24418 11468 16081 11736 15869 4706 9660 12054 18814 11351 20285 4570 22297 3740 13829 15865 14335 15628 9101 3435 11839 86853840-8490-4c46-9a98-0493810bcbc2 Gulonic acid Acid (Hexonic) M000598 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m1/s1 C00817 gulonate ffcc7b49-5d41-4f7b-aba3-0844d450ca1a Gulonic acid (6TMS) A196001 101 C24H60O7Si6 True False False 1 7939 1946.0500000000 130 7939 50 48 1945.6100000000 1946.5600000000 0.9500000000 399 396 0.3061224489 12 49 1946.0100000000 3199.6569868737 48 100 1286.7916666666 False False 5069 11494 2770 551 464 509 1110 1283 333 369 943 841 818 348 417 404 4395 591 427 71 459 1387 346 1772 419 852 401 1313 559 3889 613 4230 427 384 438 1043 501 987 366 370 259 895 593 4092 695 463 349 457 7940 1952.9100000000 130 7940 9 9 1952.3900000000 1953.3000000000 0.9100000000 400 9613 1.0000000000 1 1 1952.9100000000 100.0000000000 9 100 67.1111111111 False False 87 58 68 56 66 79 60 67 63 7941 1961.9500000000 130 7941 48 48 1961.2700000000 1962.3600000000 1.0900000000 403 4823 0.6000000000 2 5 1961.9200000000 298.2665236718 48 100 507.8333333333 False False 895 1581 1482 282 338 477 458 899 294 372 618 450 474 274 304 396 1206 597 439 367 399 828 299 692 387 465 322 950 332 555 384 584 344 397 302 425 341 523 331 431 223 278 445 526 461 405 291 253 ef258448-bb27-433e-84f8-8891061b9358 Galactonic acid Acid (Hexonic) M000596 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1 576-36-3 ChEBI:16534 C00880 galactonate fd9fb30f-5f8d-486c-815c-90749331bb20 Galactonic acid (6TMS) A199002 101 C24H60O7Si6 True False False 1 7942 1977.1400000000 130 7942 48 48 1976.7400000000 1977.5300000000 0.7900000000 407 128 0.8800000000 19 50 1977.1600000000 515.2512991401 48 100 1114.3333333333 False False 860 1566 1069 1140 1089 1120 1098 1135 947 1297 1337 1075 1242 1061 1314 1497 916 1246 1096 549 1356 1345 1301 1325 863 1013 1295 1265 1113 801 951 707 1158 1086 1150 1109 1152 887 1173 1351 816 1145 1308 893 1069 1246 1052 904 7943 1986.5500000000 130 7943 53 48 1985.3600000000 1987.2600000000 1.9000000000 411 694 3.0000000000 2 4 1986.7300000000 134.1350948359 48 100 281.5625000000 False False 354 716 328 203 281 259 257 395 126 81 325 91 248 310 195 105 499 338 515 480 547 148 482 140 303 306 348 246 460 216 324 252 354 80 180 192 337 195 307 77 379 247 250 322 281 147 70 219 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 7944 1997.3600000000 130 7944 47 47 1996.9400000000 1997.9500000000 1.0100000000 413 453 0.8606557377 21 122 1997.3900000000 1911.7258667109 47 100 8213.7234042553 False False 13986 20894 5561 6803 6964 9955 10304 3181 6590 11191 7833 7826 5676 7321 9296 17744 9585 8100 1846 8330 13908 6640 11478 5400 8109 6348 11746 7629 8752 6575 8025 7114 4613 6505 7477 6440 6314 7314 9513 3921 6841 9428 12756 7697 6267 5556 4693 7945 2026.4900000000 130 7945 67 44 2025.7600000000 2027.2700000000 1.5100000000 423 5572 1.0000000000 1 1 2026.4900000000 100.0000000000 44 100 97.9545454545 False False 67 106 84 107 88 103 101 107 92 115 99 97 115 122 122 95 96 64 137 134 163 90 100 110 96 94 71 87 82 105 90 76 71 106 94 104 91 68 147 68 73 92 104 77 7946 2044.1600000000 130 7946 56 55 2043.5700000000 2044.6100000000 1.0400000000 429 3732 2.0000000000 2 2 2044.1800000000 100.0000000000 55 100 479.7636363636 False False 438 383 472 569 473 413 446 399 448 545 445 545 381 391 355 397 396 414 546 356 467 429 386 420 435 469 482 1954 516 469 464 414 468 457 451 510 433 482 437 393 450 445 525 579 396 646 554 446 488 441 416 426 423 431 373 16096f13-be3a-44d0-88e0-01d116e70779 beta-D-Galactopyranoside, 1-isopropyl-, 1-thio- M001041 101 C9H18O5S InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1 CHEBI:61448 a0e04178-c333-452d-ae85-d3e65dc27cc1 beta-D-Galactopyranoside, 1-isopropyl-, 1-thio- (4TMS) A205010 101 C21H50O5SSi4 True False False 1 7947 2061.4800000000 130 7947 18 15 2061.0200000000 2062.2000000000 1.1800000000 435 3240 0.6666666666 4 6 2061.6800000000 131.7699496271 15 100 96.9333333333 False False 89 71 64 80 136 88 78 124 114 83 135 117 111 90 74 7948 2070.8000000000 130 7948 48 48 2070.4600000000 2071.0900000000 0.6300000000 438 2804 0.8369565217 25 92 2070.8100000000 675.3882684709 48 100 1530.4791666666 False False 1359 2611 1500 1627 1588 1413 1779 1585 1300 1443 1681 1444 1733 1567 1098 2089 1600 1766 1803 1914 1106 1872 1690 2053 1393 1655 1679 1842 1545 1033 1519 1407 823 1442 1550 1550 1407 1518 1157 2037 763 1524 1542 1216 1557 1324 1008 1351 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 7949 2078.4900000000 130 7949 48 48 2078.0200000000 2078.8800000000 0.8600000000 441 3994 0.8066298342 20 181 2078.5000000000 5185.6657614735 48 100 19472.5625000000 False False 11124 23360 11071 19324 18075 19210 25583 22145 18727 17428 18455 22316 24228 21099 14817 27517 10307 23918 25516 26218 15907 25752 19450 22439 25123 23115 19859 29782 18755 13899 18756 10450 14595 16625 22341 23578 22077 19831 14749 25929 10735 19960 19121 10194 19298 19131 12563 20231 7950 2089.8400000000 130 7950 48 48 2089.3300000000 2090.1400000000 0.8100000000 445 868 3.2857142857 3 7 2089.8800000000 323.3131129689 48 100 852.7708333333 False False 1113 2458 1062 888 738 822 850 953 414 812 998 687 799 772 705 1018 1523 774 957 632 758 909 825 1030 673 819 723 1044 730 1026 713 1003 739 641 729 806 727 696 747 828 501 864 957 588 727 849 609 697 7951 2097.4000000000 130 7951 24 18 2097.0900000000 2098.3200000000 1.2300000000 446 5057 1.0000000000 2 2 2097.3700000000 101.1089376722 18 100 88.7777777777 False False 90 59 58 52 76 226 63 75 76 90 80 79 95 61 84 95 85 154 7952 2105.5200000000 130 7952 10 10 2105.2800000000 2105.7200000000 0.4400000000 449 4466 1.0000000000 1 1 2105.5200000000 100.0000000000 10 100 65.5000000000 False False 61 68 75 64 75 87 54 53 60 58 7953 2112.4200000000 130 7953 46 33 2111.5800000000 2113.5300000000 1.9500000000 450 6366 1.0000000000 1 1 2112.4200000000 100.0000000000 33 100 83.7878787878 False False 86 139 80 67 64 88 53 65 121 101 66 91 103 81 77 95 73 63 107 65 71 65 114 95 61 113 72 129 67 57 73 78 85 7954 2118.4600000000 130 7954 64 47 2117.5400000000 2119.4400000000 1.9000000000 452 7669 1.0000000000 1 1 2118.4600000000 100.0000000000 47 100 125.3191489361 False False 210 412 190 114 91 107 84 64 61 116 97 77 100 121 96 102 379 112 103 80 136 103 103 160 82 105 76 146 86 142 124 300 150 86 97 82 99 146 125 84 106 88 162 97 108 94 87 7955 2130.1900000000 130 7955 48 48 2129.7900000000 2130.7700000000 0.9800000000 456 2650 0.8958333333 27 48 2130.2300000000 240.1766135069 48 100 655.0625000000 False False 714 733 664 630 607 690 671 734 667 618 741 712 672 625 600 709 747 687 657 766 653 778 654 697 551 635 697 732 689 544 629 658 603 587 634 729 687 639 633 781 429 643 604 534 640 637 532 570 7956 2136.7800000000 130 7956 48 48 2136.2400000000 2137.2500000000 1.0100000000 457 1624 0.9180327868 15 61 2136.8000000000 707.3015347868 48 100 33253.7708333333 False False 34508 22645 34912 35964 32458 35288 33509 35253 32844 33818 35337 35999 34985 33739 35016 29212 30840 34443 31007 28336 36033 31168 36089 30672 33850 31496 35402 34565 34121 31148 33939 36434 33026 34267 34054 35041 36643 34760 34430 30054 23840 33053 32890 31205 36372 35115 33473 32928 7957 2151.3500000000 130 7957 72 48 2150.3200000000 2152.3800000000 2.0600000000 462 12054 1.0000000000 1 1 2151.3500000000 100.0000000000 48 100 186.5208333333 False False 153 328 246 242 174 168 231 151 145 161 161 204 198 172 105 228 222 234 218 291 124 312 146 209 176 241 156 269 164 183 162 184 119 162 194 207 195 166 145 228 109 172 159 96 174 148 149 172 7958 2165.1800000000 130 7958 52 35 2164.0300000000 2166.2100000000 2.1800000000 466 7511 1.0000000000 1 2 2165.3400000000 149.6008165343 35 100 88.6000000000 False False 55 107 75 109 75 81 66 92 122 94 159 101 78 79 76 60 104 75 69 74 85 79 61 100 78 163 93 126 73 85 69 56 79 70 133 7959 2174.0400000000 130 7959 66 40 2173.0400000000 2174.8700000000 1.8300000000 467 14427 1.0000000000 1 1 2174.0400000000 100.0000000000 40 100 93.8000000000 False False 66 90 93 90 119 96 103 74 124 82 96 100 89 142 86 81 112 67 86 104 80 69 110 95 130 87 116 84 72 86 88 78 77 89 60 97 92 113 121 108 7960 2193.0500000000 130 7960 7 7 2192.7500000000 2193.4900000000 0.7400000000 472 5597 1.0000000000 1 1 2193.0500000000 100.0000000000 7 100 107.7142857142 False False 311 125 71 64 59 58 66 7961 2199.7800000000 130 7961 70 51 2198.9700000000 2201.0700000000 2.1000000000 475 7009 1.0000000000 1 1 2199.7800000000 100.0000000000 51 100 94.7843137254 False False 59 137 113 83 99 68 94 72 93 77 61 100 114 89 96 90 85 95 97 87 96 133 95 89 95 126 102 87 125 123 106 71 109 99 88 103 89 102 89 100 104 106 67 74 95 93 78 105 123 78 75 7962 2206.0700000000 130 7962 35 25 2205.4300000000 2207.4100000000 1.9800000000 476 8397 1.0000000000 1 1 2206.0700000000 100.0000000000 25 100 164.6000000000 False False 217 319 440 66 105 70 56 83 66 93 146 74 619 137 82 84 102 111 411 135 214 99 154 93 139 7963 2216.3400000000 130 7963 56 48 2215.6300000000 2217.5100000000 1.8800000000 477 9674 1.0000000000 1 1 2216.3400000000 100.0000000000 48 100 194.3333333333 False False 260 377 264 215 207 192 216 201 167 196 210 192 202 186 138 270 451 206 193 247 117 223 219 118 211 122 176 187 133 143 304 149 181 150 208 160 159 132 261 109 69 188 155 161 195 195 138 175 7964 2223.2100000000 130 7964 41 33 2222.3200000000 2223.9400000000 1.6200000000 478 11523 1.0000000000 1 1 2223.2100000000 100.0000000000 33 100 81.1212121212 False False 68 104 68 68 101 101 66 93 77 75 96 108 87 70 116 66 81 78 65 80 85 100 65 58 80 61 88 67 64 92 67 101 81 7965 2241.6100000000 130 7965 57 55 2240.3000000000 2242.5900000000 2.2900000000 483 3268 1.2500000000 3 8 2240.8200000000 243.5360007951 55 100 841.4363636363 False False 649 722 660 897 859 787 858 601 771 782 1120 1222 616 696 789 783 813 1022 928 878 991 643 650 929 819 800 627 1715 806 825 731 859 655 1026 806 691 731 848 847 1081 696 745 833 1154 750 834 1140 688 956 879 802 837 719 783 930 7966 2248.1100000000 130 7966 45 44 2247.4200000000 2248.5100000000 1.0900000000 485 13879 1.0000000000 1 1 2248.1100000000 100.0000000000 44 100 253.7272727272 False False 164 401 385 252 239 268 125 248 227 211 208 457 345 94 249 98 100 85 405 384 386 233 94 316 135 60 344 175 492 210 309 374 480 88 218 229 169 557 369 142 173 449 66 151 7967 2256.0400000000 130 7967 80 46 2254.9900000000 2257.0800000000 2.0900000000 488 4743 2.0000000000 1 1 2256.0400000000 100.0000000000 46 100 93.6086956521 False False 102 179 86 79 69 83 94 106 121 85 85 71 106 99 104 94 101 99 84 84 101 94 116 70 123 92 126 77 86 107 93 85 106 78 89 87 55 82 110 69 78 126 103 60 84 78 7968 2263.1200000000 130 7968 53 42 2261.9000000000 2264.0500000000 2.1500000000 490 5719 0.6666666666 1 3 2263.1200000000 102.9787385045 42 100 101.0952380952 False False 125 145 98 89 65 80 89 204 91 73 101 150 72 91 123 124 133 107 137 99 78 133 56 99 85 140 85 82 89 141 85 75 92 81 113 93 87 110 77 87 99 63 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 7969 2278.0600000000 130 7969 48 48 2277.5000000000 2278.4700000000 0.9700000000 492 1494 0.8173913043 16 115 2278.2100000000 3908.9043280832 48 100 23377.8958333333 False False 20833 20486 25018 24292 23657 22364 24503 23942 22249 23699 27083 23818 24987 24686 21632 23744 24971 24811 26262 25518 23277 26348 25198 25357 21371 24106 25988 25779 23319 18820 23607 20530 21722 24387 24796 24533 23978 23594 21157 25216 15380 23111 24432 18469 23458 23943 20010 21698 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 7970 2283.8300000000 130 7970 47 47 2283.2800000000 2284.3000000000 1.0200000000 493 2494 0.6338028169 28 71 2283.7700000000 609.4478738112 47 100 1826.5531914893 False False 1414 1491 1812 1824 1764 2239 1722 1648 1831 2055 1806 1757 1767 1437 2413 1871 2326 2102 2690 1571 2326 1774 2376 1553 1921 1995 2284 1905 1124 1964 1466 1435 1805 1695 1952 2056 1792 1564 2353 967 1844 1917 1262 2025 1934 1422 1597 7ec01dd6-9d05-4efe-bbdf-8fac91fd5b0b similar to Glycerolaldopyranosid (6TMS) A231002 101 True False False 1 7971 2288.2100000000 130 7971 9 9 2287.8600000000 2288.8900000000 1.0300000000 495 6653 0.6250000000 8 8 2288.2600000000 100.0000000000 9 100 182.3333333333 False False 214 180 248 105 79 279 131 232 173 202e4ec3-8441-447c-9298-cec00ed974f5 D230150 A230012 101 True False False 1 7972 2293.6200000000 130 7972 53 48 2293.1400000000 2294.1500000000 1.0100000000 499 3876 0.6666666666 15 21 2293.6100000000 200.3264771469 48 100 378.5208333333 False False 275 572 315 353 446 357 503 259 370 366 456 415 365 397 261 547 300 446 437 523 259 462 407 459 396 434 384 456 367 256 369 231 278 347 388 366 421 356 316 550 265 419 403 255 394 332 268 368 7973 2300.9200000000 130 7973 45 33 2299.7600000000 2301.8600000000 2.1000000000 500 13256 1.0000000000 1 1 2300.9200000000 100.0000000000 33 100 106.0606060606 False False 120 101 84 97 106 139 105 122 174 152 73 64 128 98 136 69 59 83 102 116 77 107 116 116 142 88 231 72 85 84 85 96 73 7974 2320.0200000000 130 7974 37 25 2318.4800000000 2320.8900000000 2.4100000000 504 14431 1.0000000000 1 1 2320.0200000000 100.0000000000 25 100 78.7600000000 False False 94 72 73 78 100 91 95 70 62 81 67 81 91 92 66 62 68 64 87 66 103 63 86 83 74 7975 2326.4900000000 130 7975 51 47 2325.8100000000 2327.0200000000 1.2100000000 505 29 8.0000000000 1 2 2326.5000000000 105.5873778092 47 100 410.3617021276 False False 661 417 163 216 454 202 115 1279 749 513 71 339 1421 182 734 84 609 229 228 999 151 185 221 248 353 272 1114 261 570 128 536 290 1212 210 214 76 185 216 201 154 112 348 557 190 382 1129 107 7976 2342.5200000000 130 7976 57 46 2341.4800000000 2343.1500000000 1.6700000000 512 7077 1.0000000000 1 1 2342.5200000000 100.0000000000 46 100 120.0434782608 False False 108 86 129 110 94 151 111 153 147 152 101 153 155 69 142 101 127 175 140 86 134 125 109 123 174 126 117 128 113 82 136 104 108 136 108 108 86 119 189 88 151 92 77 135 57 107 7977 2351.9600000000 130 7977 48 48 2351.5900000000 2352.3200000000 0.7300000000 514 3696 34.0000000000 1 1 2351.9600000000 100.0000000000 48 100 1131.6875000000 False False 1905 3540 3398 818 1115 818 1016 1006 952 896 1380 806 861 755 637 1077 2805 916 992 1330 1021 1278 974 1546 691 1010 1002 1106 683 1478 795 1825 956 644 746 792 795 763 944 1081 534 977 953 1616 774 1010 617 687 7978 2380.7800000000 130 7978 24 18 2379.7400000000 2381.6700000000 1.9300000000 521 9711 1.0000000000 1 1 2380.7800000000 100.0000000000 18 100 69.1666666666 False False 72 67 60 68 58 83 99 88 69 68 76 62 65 61 64 55 78 52 416519bb-55ee-4191-9e7b-504a4dcb663f NA A243002 101 True False False 1 7979 2401.0000000000 130 7979 49 48 2400.1800000000 2401.3400000000 1.1600000000 525 3529 0.0909090909 9 33 2400.8900000000 593.3201124239 48 100 320.4375000000 False False 321 667 444 304 249 302 337 293 179 195 383 296 371 279 213 480 386 609 426 434 187 435 279 417 280 387 185 448 299 357 289 279 205 285 235 386 270 367 203 358 175 322 298 255 310 309 182 211 7980 2434.7800000000 130 7980 22 21 2433.8000000000 2435.4100000000 1.6100000000 534 4126 0.4285714285 5 7 2434.3700000000 113.4965617643 21 100 77.5714285714 False False 135 69 71 71 84 84 74 74 64 77 67 79 70 91 59 65 129 64 67 63 72 7981 2470.5800000000 130 7981 47 33 2469.4600000000 2471.8900000000 2.4300000000 543 9514 1.0000000000 1 2 2470.6300000000 126.5886589967 33 100 78.5151515151 False False 112 58 93 70 61 52 74 74 86 71 101 100 107 60 83 74 81 74 93 113 61 52 68 69 88 99 84 74 83 52 71 88 65 7982 2552.5900000000 130 7982 13 8 2552.1400000000 2553.4800000000 1.3400000000 556 5514 0.2500000000 8 8 2552.8600000000 100.0000000000 8 100 92.3750000000 False False 80 158 93 107 63 77 87 74 7983 2564.6700000000 130 7983 63 47 2563.7900000000 2565.5300000000 1.7400000000 559 6451 1.0000000000 1 1 2564.6700000000 100.0000000000 47 100 117.2340425531 False False 127 222 186 113 119 95 102 139 84 113 128 112 117 89 89 114 163 148 92 107 107 139 111 118 85 70 127 140 124 104 112 152 132 116 98 87 129 86 145 102 138 108 122 80 135 102 82 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 7984 2616.6200000000 130 7984 48 48 2615.9800000000 2617.0900000000 1.1100000000 569 1103 0.9310344827 15 87 2616.6300000000 4061.5565426488 48 100 29429.2500000000 False False 30077 26554 29203 27099 29928 27762 27761 29214 33160 34649 27003 172 29946 29464 29976 38667 27849 29353 29501 27942 29611 34404 29463 34261 28508 26678 27409 31749 29873 33844 28305 28921 31343 34920 33079 26368 29681 27791 28881 33500 27850 27005 29375 29558 32470 28851 34494 29132 7985 2620.1200000000 130 7985 26 26 2619.1600000000 2620.8700000000 1.7100000000 569 1128 0.4761904761 11 21 2619.6400000000 566.1517681301 26 100 16554.4615384615 False False 4269 20403 12759 7916 22190 25894 19627 13307 12906 31776 3859 25710 23593 16845 22698 10127 27701 20389 3631 6311 24188 12487 13878 9285 27326 11341 7986 2621.7000000000 130 7986 17 17 2621.3400000000 2622.7600000000 1.4200000000 569 1216 1.5000000000 2 2 2621.6600000000 100.0000000000 17 100 21768.2352941176 False False 18906 18668 23041 22682 20503 22644 21758 22332 22712 25587 17430 23315 21682 23185 19198 22838 23579 7987 2657.2100000000 130 7987 55 50 2656.5900000000 2657.9300000000 1.3400000000 580 3413 11.5000000000 1 2 2657.2200000000 165.0039304976 50 100 404.9400000000 False False 496 743 444 313 457 512 522 449 310 303 422 55 380 434 301 431 360 615 479 441 595 433 450 336 393 333 457 370 476 267 489 560 521 423 306 294 502 313 417 292 473 119 72 394 418 410 728 406 294 239 7988 2684.5000000000 130 7988 65 47 2683.1400000000 2685.3200000000 2.1800000000 588 13377 1.0000000000 1 1 2684.5000000000 100.0000000000 47 100 143.3191489361 False False 165 191 154 94 149 162 203 126 106 141 131 143 172 87 197 144 180 185 156 199 118 154 65 190 111 193 90 169 98 154 176 144 144 95 83 158 91 154 101 164 135 131 124 238 80 151 140 7989 2691.7500000000 130 7989 18 10 2691.1600000000 2692.9300000000 1.7700000000 590 3716 0.2000000000 13 15 2691.8000000000 117.7153269302 10 100 89.9000000000 False False 68 165 86 69 96 82 86 83 88 76 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 7990 2713.5100000000 130 7990 9 7 2713.0200000000 2713.8400000000 0.8200000000 597 4602 0.6666666666 3 3 2713.5100000000 100.0000000000 7 100 138.0000000000 False False 130 199 97 209 65 87 179 695ee371-8df9-4915-942e-8b5ea4c7cf09 Trehalose, alpha,alpha'- Sugar (Disaccharide) M000671 101 D-, alpha-, D- alpha'- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 99-20-7 ChEBI:16551 C01083 trehalose 1a695ffd-3a06-4b79-a4c1-a600d9563358 Trehalose, alpha,alpha'-, D- (8TMS) A274002 101 C36H86O11Si8 True False False 1 7991 2719.8900000000 130 7991 51 48 2719.3800000000 2720.5700000000 1.1900000000 598 964 0.8709677419 22 31 2719.8500000000 165.9065376679 48 100 510.6666666666 False False 376 670 353 532 516 599 631 691 500 496 659 562 631 554 346 608 391 560 554 612 384 597 607 636 463 450 503 520 460 451 454 303 409 396 548 556 620 466 400 660 285 542 585 295 587 552 383 559 7992 2731.2800000000 130 7992 52 48 2730.8000000000 2732.4000000000 1.6000000000 600 2464 0.1250000000 1 32 2731.2900000000 759.8048943484 48 100 363.8750000000 False False 436 746 400 331 349 258 409 467 191 193 444 345 506 242 189 620 462 593 588 529 176 619 278 294 394 513 244 320 336 443 313 461 156 309 258 456 338 457 152 451 100 308 465 344 343 219 161 260 7993 2738.6000000000 130 7993 36 27 2737.7600000000 2739.4500000000 1.6900000000 601 9646 1.0000000000 1 1 2738.6000000000 100.0000000000 27 100 119.2592592592 False False 120 350 92 111 101 107 111 107 141 140 177 105 56 129 88 58 142 111 71 168 160 77 126 85 127 66 94 7994 2760.7100000000 130 7994 11 9 2760.2100000000 2761.1500000000 0.9400000000 609 6195 0.2857142857 5 7 2760.8800000000 100.0000000000 9 100 81.4444444444 False False 75 129 91 76 95 59 56 82 70 7995 2786.3400000000 130 7995 42 29 2784.8100000000 2787.5800000000 2.7700000000 615 12857 1.0000000000 1 1 2786.3400000000 100.0000000000 29 100 76.6206896551 False False 73 100 61 98 61 81 74 88 92 59 66 87 71 92 112 54 71 73 101 71 75 76 67 69 86 54 80 64 66 92539660-12ad-4c0d-9dea-43d836c92998 NA A279007 101 True False False 1 7996 2798.7500000000 130 7996 56 55 2797.8600000000 2799.2800000000 1.4200000000 617 425 0.7857142857 27 28 2798.7500000000 124.3399716701 55 100 919.5636363636 False False 873 578 1101 1150 791 857 716 199 1065 1092 897 962 417 1372 192 1201 1372 580 1934 473 869 1371 926 869 1216 1257 1321 887 1543 616 376 919 1320 748 332 1358 1120 1282 733 672 1088 1012 1200 880 685 1084 777 172 781 818 294 1435 1418 982 393 7997 2817.4300000000 130 7997 37 23 2815.6000000000 2818.2800000000 2.6800000000 620 3286 0.1666666666 9 18 2817.4400000000 198.9065189766 23 100 119.0000000000 False False 127 70 89 207 192 75 80 117 159 165 142 109 96 141 90 109 87 125 75 66 113 95 208 7998 2882.8600000000 130 7998 38 31 2881.8700000000 2884.4300000000 2.5600000000 641 5109 0.4000000000 3 5 2882.8600000000 111.8799040653 31 100 85.4838709677 False False 99 66 66 77 107 114 62 102 95 60 98 99 121 115 148 54 99 57 69 66 67 81 65 91 79 99 65 86 75 94 74 7999 2903.3600000000 130 7999 20 16 2902.4700000000 2904.4900000000 2.0200000000 644 7761 1.0000000000 1 1 2903.3600000000 100.0000000000 16 100 74.5625000000 False False 67 74 77 60 90 88 79 100 62 79 58 68 77 70 86 58 8000 2959.9800000000 130 8000 63 44 2958.8400000000 2961.1800000000 2.3400000000 654 9215 1.0000000000 1 1 2959.9800000000 100.0000000000 44 100 98.7727272727 False False 86 149 86 113 87 111 107 83 151 71 102 85 111 108 120 63 74 100 132 154 97 94 58 111 99 100 88 87 101 66 68 84 105 93 120 116 112 108 78 74 88 85 126 95 0474c672-d911-40e4-8ab7-15fa4d072a9c NA A311002 101 True False False 1 8001 3072.0500000000 130 8001 47 47 3071.1000000000 3072.7300000000 1.6300000000 670 2116 0.8947368421 17 19 3071.9800000000 118.9876772289 47 100 465.0212765957 False False 553 1082 807 363 340 537 393 627 304 360 538 409 435 396 507 320 870 588 378 551 410 480 349 801 259 256 476 495 325 456 468 487 357 577 352 406 479 519 372 321 314 353 347 542 610 432 255 720eea6c-2455-46e5-9cfa-a6800c4e0d6f Raffinose Sugar (Trisaccharide) M000049 101 D- C18H32O16 InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 512-69-6 ChEBI:16634 C00492 raffinose 176f3289-5e77-4e1b-8695-fa71478f18f9 Raffinose (11TMS) A337002 101 C51H120O16Si11 True False False 1 8002 3323.7800000000 130 8002 48 48 3322.9800000000 3324.4600000000 1.4800000000 754 2904 0.6818181818 21 22 3323.7400000000 148.4283474184 48 100 563.7708333333 False False 601 741 859 520 405 555 574 1039 311 403 561 520 715 437 904 503 854 721 613 1140 351 651 372 695 349 381 580 506 291 348 527 530 542 681 395 705 620 1162 339 442 76 388 370 315 887 605 744 233 8003 956.3500000000 131 8003 48 45 955.0300000000 957.1100000000 2.0800000000 1 4809 0.8125000000 6 16 956.3600000000 2323.7975639200 45 100 3638.5333333333 False False 6201 384 1248 6709 2134 413 5508 6749 5791 87 6339 3325 437 4862 779 73 6327 93 6215 7413 148 4583 5603 6997 5309 5605 6617 6480 115 155 2703 1264 6608 5905 6380 4885 56 3953 356 219 247 316 6296 5035 6812 8004 958.4500000000 131 8004 15 15 958.1400000000 958.7800000000 0.6400000000 3 14463 1.0000000000 1 1 958.4500000000 100.0000000000 15 100 3773.8000000000 False False 4972 451 1623 5516 6402 5601 4869 4054 1137 6273 3342 5181 5512 107 1567 8005 959.9800000000 131 8005 18 16 959.5200000000 960.7100000000 1.1900000000 3 4869 1.0000000000 1 1 959.9800000000 100.0000000000 16 100 828.7500000000 False False 131 5584 1435 68 109 143 93 539 473 61 90 107 98 111 4144 74 8006 971.8100000000 131 8006 55 55 971.4400000000 972.6000000000 1.1600000000 8 7127 1.0000000000 1 2 971.6200000000 790.1263351667 55 100 446.2000000000 False False 188 208 277 411 313 186 210 474 282 340 1536 314 335 261 459 345 186 345 176 197 1471 202 209 294 4608 229 258 311 215 539 276 280 195 326 1552 196 286 162 930 316 240 312 273 252 281 514 356 231 260 187 847 261 206 169 254 8007 978.0700000000 131 8007 59 53 977.7300000000 979.3500000000 1.6200000000 9 8596 1.0000000000 1 1 978.0700000000 100.0000000000 53 100 159.1320754716 False False 160 172 143 164 150 167 101 150 188 179 98 175 107 170 130 172 56 169 250 188 148 166 183 200 208 152 228 141 140 123 206 161 193 109 146 130 93 150 208 163 166 190 191 180 162 163 99 65 210 177 186 199 109 8008 984.0500000000 131 8008 11 10 983.4900000000 984.2800000000 0.7900000000 9 9721 1.0000000000 1 1 984.0500000000 100.0000000000 10 100 65.3000000000 False False 98 61 72 53 57 72 54 60 64 62 8009 988.4400000000 131 8009 55 55 988.2700000000 989.4300000000 1.1600000000 11 5115 1.0000000000 5 10 988.4700000000 212.2733416078 55 100 556.3636363636 False False 689 835 333 951 449 470 361 235 558 484 379 698 284 679 840 830 444 608 541 274 982 689 528 530 421 851 919 873 513 349 301 698 825 752 473 547 766 408 456 545 689 664 455 471 683 435 374 224 298 275 846 494 585 499 240 8010 999.2500000000 131 8010 9 8 998.9600000000 999.4200000000 0.4600000000 17 12736 1.0000000000 1 1 999.2500000000 100.0000000000 8 100 66.7500000000 False False 74 78 82 62 61 64 56 57 8011 1000.2300000000 131 8011 13 12 999.7700000000 1000.8700000000 1.1000000000 17 14013 1.0000000000 1 1 1000.2300000000 100.0000000000 12 100 69.0833333333 False False 65 77 56 85 78 58 68 71 80 69 57 65 8012 1006.5300000000 131 8012 45 35 1005.6000000000 1007.4100000000 1.8100000000 20 6905 1.0000000000 2 2 1006.2800000000 118.4006762639 35 100 88.0000000000 False False 83 71 69 78 229 62 58 146 111 188 145 72 80 60 99 62 63 93 54 58 76 76 74 89 82 69 57 83 60 69 209 85 61 51 58 8013 1015.5800000000 131 8013 55 53 1015.2700000000 1016.3600000000 1.0900000000 24 5932 1.0000000000 1 1 1015.5800000000 100.0000000000 53 100 631.5471698113 False False 515 536 347 730 667 516 497 935 547 696 798 953 605 824 768 581 612 773 498 679 561 952 400 861 474 868 808 630 416 631 746 686 708 530 497 458 734 775 797 737 811 743 604 373 636 318 226 433 766 510 558 687 461 8014 1017.0900000000 131 8014 9 8 1016.7100000000 1017.2900000000 0.5800000000 24 7810 1.0000000000 1 1 1017.0900000000 100.0000000000 8 100 437.7500000000 False False 296 655 406 317 444 310 694 380 8015 1030.4700000000 131 8015 55 55 1030.1700000000 1031.2700000000 1.1000000000 29 1782 0.8636363636 15 22 1030.4300000000 186.2621381957 55 100 498.2727272727 False False 579 634 219 822 524 221 326 781 320 202 445 615 715 621 814 752 459 548 300 347 1058 340 322 502 169 776 773 834 198 539 402 768 509 655 449 306 696 321 164 505 461 455 189 442 651 148 802 742 449 334 802 166 395 273 566 8016 1044.8200000000 131 8016 53 40 1043.8400000000 1045.6700000000 1.8300000000 33 10365 1.0000000000 1 1 1044.8200000000 100.0000000000 40 100 147.9750000000 False False 65 184 87 110 78 103 105 131 260 134 284 323 96 77 63 121 239 83 264 57 172 64 266 107 214 104 87 242 193 121 132 96 218 122 157 206 103 178 157 116 8017 1046.6500000000 131 8017 9 8 1046.2200000000 1047.1300000000 0.9100000000 34 11704 1.0000000000 1 1 1046.6500000000 100.0000000000 8 100 96.5000000000 False False 111 66 66 150 78 74 101 126 8018 1048.0800000000 131 8018 29 22 1047.5600000000 1049.1700000000 1.6100000000 35 13338 1.0000000000 1 1 1048.0800000000 100.0000000000 22 100 109.0000000000 False False 104 128 133 114 62 143 60 87 158 74 127 85 127 138 147 115 66 68 122 127 79 134 8019 1055.3200000000 131 8019 36 31 1054.5800000000 1056.4900000000 1.9100000000 38 14647 1.0000000000 1 1 1055.3200000000 100.0000000000 31 100 79.4516129032 False False 61 103 66 112 74 64 91 84 82 62 75 56 92 77 92 97 63 74 96 56 58 71 97 59 86 73 57 156 68 65 96 8020 1064.9600000000 131 8020 63 50 1063.0700000000 1066.7600000000 3.6900000000 40 4523 1.0000000000 1 1 1064.9600000000 100.0000000000 50 100 166.4200000000 False False 163 341 141 227 116 102 163 140 92 161 305 98 149 150 89 269 305 73 190 135 116 258 310 163 167 124 197 84 137 153 264 196 109 84 146 228 146 180 134 248 227 99 207 129 59 213 130 87 250 67 8021 1076.0000000000 131 8021 60 52 1075.5700000000 1077.1800000000 1.6100000000 46 6623 1.0000000000 1 1 1076.0000000000 100.0000000000 52 100 134.3076923076 False False 80 86 76 134 154 83 201 220 115 99 214 154 105 198 202 143 129 79 122 122 264 119 210 92 138 62 140 144 140 232 177 111 125 174 109 127 114 155 180 123 152 146 94 122 125 51 107 152 56 105 99 123 8022 1084.8500000000 131 8022 53 53 1084.3400000000 1086.4300000000 2.0900000000 48 3142 0.9545454545 13 22 1084.8000000000 547.5191468489 53 100 2797.3962264150 False False 2899 1750 5281 2265 2053 5142 3494 1492 2262 1718 3730 1840 1435 4683 3133 5125 1865 1666 3174 3295 3071 1962 2058 3161 2195 2209 2404 2339 1759 3630 2233 2366 1997 2156 4993 5071 5298 2117 2005 2207 2349 2170 1639 2036 4348 2708 3358 3440 2237 2353 2738 1602 3751 8023 1088.5200000000 131 8023 54 50 1087.2500000000 1089.4500000000 2.2000000000 48 4684 1.6000000000 3 5 1088.5100000000 519.4427303135 50 100 1024.4600000000 False False 1047 1528 1477 95 1659 1563 1865 316 1338 1312 528 70 803 211 1548 1814 203 557 1324 1547 1550 689 1423 1553 1126 1317 1423 356 1351 1284 1553 1447 266 190 1380 1412 1198 1393 1346 1686 1247 604 556 71 115 86 1102 806 1692 196 8024 1094.1700000000 131 8024 57 53 1093.0500000000 1095.4600000000 2.4100000000 52 10961 1.0000000000 1 1 1094.1700000000 100.0000000000 53 100 148.1886792452 False False 166 94 148 144 109 70 155 148 168 203 163 251 140 255 173 63 123 129 74 286 164 94 154 145 162 180 166 130 91 124 158 147 177 188 124 154 105 147 118 140 140 171 160 151 159 124 180 81 188 157 131 146 136 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 8025 1104.2400000000 131 8025 56 55 1103.9300000000 1105.2300000000 1.3000000000 56 4478 0.9375000000 8 16 1104.2400000000 4111.3819203541 55 100 1316.9636363636 False False 529 377 1047 501 524 621 534 6286 982 2955 2497 801 5036 126 6690 551 95 505 613 305 4769 510 461 653 2643 511 192 221 898 563 562 355 342 881 820 345 869 567 2478 542 295 605 622 2267 542 3312 1838 5283 381 258 2655 320 165 2454 679 8026 1112.6800000000 131 8026 47 37 1111.0700000000 1113.8200000000 2.7500000000 59 14043 1.0000000000 1 1 1112.6800000000 100.0000000000 37 100 121.5135135135 False False 95 79 128 114 84 157 120 71 101 102 147 280 97 73 224 95 87 64 181 65 155 53 95 90 83 99 85 237 52 79 153 216 77 309 109 166 74 f1b1b2d7-c290-4ce6-8550-f25b202afade Oxalic acid Acid (Dicarboxylic) M000070 101 no C2H2O4 InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6) 144-62-7 ChEBI:16995 C00209 oxalate 0bf5e196-b197-4367-8cd1-178370479a2f Oxalic acid (2TMS) A113002 101 C8H18O4Si2 18294-04-7 True False False 1 8027 1118.5200000000 131 8027 30 28 1117.9100000000 1119.5000000000 1.5900000000 63 13944 0.6666666666 2 3 1118.6100000000 100.0000000000 28 100 214.9642857142 False False 111 115 72 423 98 132 104 60 1441 87 192 69 59 83 201 146 55 79 74 125 138 1073 243 98 298 76 299 68 8028 1127.0800000000 131 8028 44 44 1126.6900000000 1127.7100000000 1.0200000000 68 5866 1.0000000000 1 1 1127.0800000000 100.0000000000 44 100 510.5909090909 False False 408 870 585 649 64 459 398 191 235 952 252 399 879 315 688 393 846 574 643 820 56 650 549 705 404 373 644 620 793 622 82 186 712 672 474 352 728 736 169 484 954 82 303 496 0f3d1985-dba7-4525-92f5-cef822a2a08f NA114002 (classified unknown) A114002 101 True False False 1 8029 1131.1600000000 131 8029 55 55 1130.3000000000 1132.1200000000 1.8200000000 70 1857 0.6785714285 7 28 1131.1400000000 25943.3709479800 55 100 7888.2545454545 False False 1010 222 14544 2166 2915 19928 10778 8455 1085 8195 39066 7222 6488 13964 6923 10453 20140 4830 3632 17457 4048 324 202 2068 1733 3781 309 5498 2754 1739 21527 3303 403 4843 5036 13440 21496 3323 10145 3074 1096 4087 4734 5021 983 16524 8783 10810 14100 23299 3151 6976 6240 2358 17173 8030 1145.8800000000 131 8030 52 50 1145.4700000000 1146.7600000000 1.2900000000 72 9186 1.0000000000 1 1 1145.8800000000 100.0000000000 50 100 540.2600000000 False False 378 866 643 588 574 605 527 508 236 663 588 83 560 631 660 790 651 122 429 591 705 515 567 638 589 399 613 603 586 470 582 467 665 499 762 543 636 450 516 469 590 684 392 497 529 361 540 517 427 509 8031 1148.6600000000 131 8031 8 8 1148.3100000000 1148.8400000000 0.5300000000 73 10329 1.0000000000 1 1 1148.6600000000 100.0000000000 8 100 204.7500000000 False False 86 412 125 142 170 79 132 492 8032 1162.4800000000 131 8032 64 52 1162.1300000000 1163.2700000000 1.1400000000 78 11633 1.0000000000 1 1 1162.4800000000 100.0000000000 52 100 204.5192307692 False False 109 206 225 154 120 127 317 156 188 235 363 230 130 265 120 228 421 115 231 148 131 180 150 360 179 172 170 202 135 230 163 248 177 148 136 242 253 241 110 192 199 381 183 191 348 293 70 221 127 196 329 190 8033 1169.3000000000 131 8033 60 49 1168.5200000000 1170.0600000000 1.5400000000 80 13317 1.0000000000 1 1 1169.3000000000 100.0000000000 49 100 121.5714285714 False False 79 125 135 90 142 96 130 107 79 170 120 145 129 118 236 122 139 155 78 180 176 98 132 161 77 93 174 86 63 73 150 82 143 185 75 125 117 129 113 103 103 113 111 73 107 111 134 159 116 8034 1176.3400000000 131 8034 9 9 1175.9100000000 1176.7800000000 0.8700000000 85 14638 1.0000000000 1 1 1176.3400000000 100.0000000000 9 100 115.8888888888 False False 116 154 127 90 110 152 76 154 64 8035 1178.3400000000 131 8035 34 32 1177.6900000000 1179.0200000000 1.3300000000 86 3776 1.0000000000 3 3 1178.5200000000 100.0000000000 32 100 438.4375000000 False False 650 424 265 354 124 226 605 325 186 473 977 1018 655 1252 860 403 270 589 786 101 400 208 417 139 470 66 660 565 148 131 164 119 8036 1182.7700000000 131 8036 8 7 1182.3800000000 1183.3400000000 0.9600000000 88 6634 1.0000000000 1 1 1182.7700000000 100.0000000000 7 100 67.7142857142 False False 81 75 58 65 52 80 63 8037 1186.5100000000 131 8037 13 11 1186.0600000000 1187.1400000000 1.0800000000 88 8477 1.0000000000 1 1 1186.5100000000 100.0000000000 11 100 85.6363636363 False False 157 74 58 77 66 100 102 65 80 74 89 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 8038 1196.8000000000 131 8038 46 46 1196.3700000000 1197.7300000000 1.3600000000 91 3758 0.6923076923 3 26 1196.7900000000 2017.4401093771 46 100 4570.0434782608 False False 75 93 2576 2154 4760 2203 2104 6007 10404 1487 2813 2467 7522 22050 2888 87 3170 1822 2824 9185 2227 6160 2336 2184 2771 7758 3156 5143 118 2645 9717 15321 5664 2110 4557 2068 10876 2021 5402 1352 1941 127 3997 7773 12546 3561 8039 1204.8400000000 131 8039 52 48 1204.2400000000 1205.6000000000 1.3600000000 95 10947 1.0000000000 1 1 1204.8400000000 100.0000000000 48 100 208.7083333333 False False 304 357 351 157 85 140 231 139 69 285 247 231 406 361 275 220 92 209 428 102 116 170 382 326 88 94 200 108 233 236 227 169 125 289 114 177 194 174 105 247 195 303 231 161 320 110 92 143 8040 1223.3300000000 131 8040 22 18 1222.8600000000 1224.0000000000 1.1400000000 103 12298 1.0000000000 1 1 1223.3300000000 100.0000000000 18 100 83.1666666666 False False 61 88 70 69 147 132 82 67 69 77 70 57 122 67 85 85 63 86 8041 1229.2100000000 131 8041 37 24 1228.0800000000 1230.4500000000 2.3700000000 105 13988 1.0000000000 1 1 1229.2100000000 100.0000000000 24 100 76.5000000000 False False 78 69 93 63 85 66 57 63 57 108 70 53 88 74 61 71 93 64 64 88 89 64 100 118 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 8042 1236.0900000000 131 8042 54 54 1235.4800000000 1236.5900000000 1.1100000000 108 1612 1.0000000000 19 26 1236.1000000000 406.8831648850 54 100 2100.7592592592 False False 2601 1953 2342 1914 1987 1886 1598 2151 2480 2020 1895 1669 2145 1976 2219 2026 2061 2768 1721 2060 2384 2368 1902 2123 2374 2500 2358 2094 1752 1633 2457 2321 2068 1877 2414 2166 2249 2260 1873 2361 2358 2498 1886 2178 2203 1800 1864 1587 1697 2055 2431 2265 2093 1520 8043 1240.9300000000 131 8043 17 16 1240.4400000000 1241.4300000000 0.9900000000 110 5762 1.0000000000 1 1 1240.9300000000 100.0000000000 16 100 66.7500000000 False False 62 75 85 61 63 64 69 71 52 67 68 60 75 58 82 56 8044 1248.8400000000 131 8044 50 50 1248.4000000000 1249.3300000000 0.9300000000 113 6779 0.7500000000 3 4 1248.8600000000 255.5848311636 50 100 954.0400000000 False False 488 1206 1405 1211 838 832 680 1221 1262 1028 118 1200 792 1240 843 1055 96 569 572 847 475 1352 869 1756 918 1211 997 1401 547 1593 704 1109 796 593 590 1538 1029 1397 512 1307 1435 77 1311 1276 1004 662 769 1012 848 1111 8045 1253.0500000000 131 8045 47 47 1252.4900000000 1253.5800000000 1.0900000000 114 4352 0.9122807017 15 57 1253.0500000000 3458.3585081861 47 100 8319.8510638297 False False 7698 4916 11444 8441 7267 7381 12195 5979 3320 10359 10230 6923 7447 5569 8304 9281 13380 9752 12203 3993 12722 7700 9475 11106 9649 9149 13785 8325 5582 10622 7072 2509 10543 8600 12422 9493 10016 3279 12581 2584 6328 6358 5749 10395 9011 4302 5594 8046 1259.4900000000 131 8046 55 55 1259.0600000000 1259.8200000000 0.7600000000 118 3857 5.0000000000 2 2 1259.5000000000 100.0000000000 55 100 9764.3272727272 False False 9176 10004 10249 10481 9385 8819 8996 8551 9569 9313 10088 10969 8660 8482 9255 9774 9640 10114 12366 9355 9671 9160 8977 9152 12084 11659 9047 10303 9498 9397 8810 9995 9560 10623 9151 9548 10883 11315 10589 10128 9371 10695 10238 10328 10085 8291 9653 8045 9499 9284 8884 9389 9920 11517 9043 8047 1262.6600000000 131 8047 19 19 1262.3600000000 1262.9700000000 0.6100000000 118 2056 2.0000000000 1 1 1262.6600000000 100.0000000000 19 100 796.6315789473 False False 663 70 1499 486 2909 119 1192 154 471 424 251 456 1323 703 146 1634 441 114 2081 8048 1274.7900000000 131 8048 42 39 1274.0300000000 1275.5100000000 1.4800000000 123 12980 1.0000000000 1 1 1274.7900000000 100.0000000000 39 100 127.4358974358 False False 88 165 77 151 66 130 111 110 205 87 262 68 121 178 178 174 68 160 165 62 86 75 187 147 161 77 143 58 162 133 157 111 76 155 147 238 54 80 97 8049 1285.9300000000 131 8049 11 11 1285.5000000000 1286.1800000000 0.6800000000 127 4312 4.0000000000 1 1 1285.9300000000 100.0000000000 11 100 122.4545454545 False False 255 68 106 115 104 116 65 108 138 142 130 8050 1289.9000000000 131 8050 54 54 1289.2000000000 1290.2300000000 1.0300000000 128 3946 0.8571428571 3 28 1289.9600000000 1825.9596549623 54 100 3810.1481481481 False False 4290 3287 5222 4539 3809 3683 157 4796 379 3563 3545 148 4327 116 5495 3048 4634 4315 3816 212 5387 5764 4930 5286 4076 6119 4638 4814 4660 4532 4727 5652 5381 3286 4499 3755 2332 4315 4992 5306 4825 4014 3663 6327 388 2763 127 3054 3047 3046 4594 4721 3619 3728 8051 1296.3600000000 131 8051 46 45 1295.7300000000 1296.9100000000 1.1800000000 130 1996 0.5714285714 2 7 1296.3000000000 1426.9664528461 45 100 3250.3333333333 False False 2375 2863 14647 1118 1003 3803 8728 2199 997 2375 873 15884 450 16070 2748 3536 1699 6349 92 2297 429 1816 1021 6458 417 1930 346 1569 3262 5850 671 420 599 1825 864 2768 64 1715 73 9741 8639 2254 1255 407 1766 8052 1301.9900000000 131 8052 50 50 1301.4900000000 1302.6100000000 1.1200000000 132 4407 1.3333333333 2 3 1301.9800000000 219.9538405126 50 100 1514.6600000000 False False 1150 2504 2337 1116 1316 1163 2576 1542 1004 184 1374 831 1740 838 546 3371 172 1485 1288 2199 2687 523 1335 541 1874 1455 2322 561 1575 717 1350 1455 1406 861 945 1173 1557 875 2674 646 1450 136 238 1813 2409 9254 1134 1163 395 2473 8053 1306.2100000000 131 8053 53 52 1305.7100000000 1306.7400000000 1.0300000000 134 9845 1.0000000000 1 1 1306.2100000000 100.0000000000 52 100 121.0192307692 False False 80 104 107 110 97 116 120 147 127 295 111 63 158 125 222 118 137 98 123 92 243 102 88 159 139 62 128 66 101 88 123 96 95 109 135 112 168 87 65 98 73 124 107 267 184 142 131 78 127 98 79 69 37e8fffb-70da-4399-b724-476bd8715ef0 Succinic acid Acid (Dicarboxylic) M000074 101 C4H6O4 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) 110-15-6 ChEBI:15741 C00042 succinate 1f4c55c2-6f41-4b79-b994-aacdf9d87c19 Succinic acid (2TMS) A134001 101 C10H22O4Si2 40309-57-7 True False False 1 8054 1309.2600000000 131 8054 48 48 1308.9200000000 1309.6700000000 0.7500000000 136 1808 0.7500000000 8 24 1309.2200000000 388.0983288229 48 100 1120.0625000000 False False 918 1548 1059 843 887 1051 802 877 1101 2498 802 1104 732 1097 2071 758 1419 992 717 956 2857 883 1337 1231 670 662 1321 968 843 616 797 628 2029 1115 1006 671 897 587 2491 856 1758 732 764 986 868 938 1926 1094 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 8055 1319.2300000000 131 8055 49 49 1318.9700000000 1320.0200000000 1.0500000000 140 3075 0.9473684210 11 57 1319.2300000000 3692.7380574374 49 100 6903.5714285714 False False 1833 3985 2050 7578 5466 6084 9179 6318 69 6665 7317 6820 7075 8689 5964 8652 8909 2619 7602 7393 8657 10344 7411 7170 10389 7164 6455 6781 10842 7025 4095 7420 1867 10583 4023 9104 8251 9059 6363 9829 7592 7858 8782 6803 3197 5673 8657 9532 7082 8056 1336.9800000000 131 8056 75 49 1335.8000000000 1337.5700000000 1.7700000000 147 13601 1.0000000000 1 1 1336.9800000000 100.0000000000 49 100 108.8979591836 False False 66 107 108 200 89 111 77 99 98 162 79 112 107 118 110 73 133 86 107 97 90 103 207 79 161 101 66 78 89 105 99 64 105 73 198 97 127 123 113 109 160 152 107 73 72 93 112 147 94 8057 1340.5800000000 131 8057 9 8 1340.0400000000 1340.8500000000 0.8100000000 149 15254 1.0000000000 1 1 1340.5800000000 100.0000000000 8 100 68.8750000000 False False 53 67 65 77 88 64 58 79 8058 1345.0600000000 131 8058 48 48 1344.7200000000 1345.4500000000 0.7300000000 153 3508 0.4000000000 5 10 1345.0800000000 515.2810293762 48 100 314.9166666666 False False 155 261 145 388 300 333 298 296 270 526 320 305 242 401 451 290 151 263 281 290 653 324 410 233 316 300 340 303 293 159 314 192 494 325 332 299 326 207 549 337 515 212 263 164 282 299 463 246 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 8059 1350.0200000000 131 8059 48 48 1349.7300000000 1350.3600000000 0.6300000000 154 4216 0.8627450980 15 51 1350.0200000000 1409.9489629060 48 100 3502.7291666666 False False 1508 2942 5509 1726 1913 5491 7592 2395 2464 533 6124 2922 15345 1426 647 14144 1805 2577 3149 6645 653 2227 1593 3628 2250 5034 1422 2418 1386 2293 5584 2638 3971 2376 1360 2448 1962 5124 439 1946 681 10530 9822 2098 2477 2024 524 2366 8060 1354.4900000000 131 8060 24 18 1353.6500000000 1355.0300000000 1.3800000000 155 9109 1.0000000000 1 1 1354.4900000000 100.0000000000 18 100 95.0000000000 False False 114 176 149 66 55 78 212 71 57 76 62 61 60 64 71 143 78 117 8061 1359.1800000000 131 8061 22 19 1358.4100000000 1360.0100000000 1.6000000000 157 10382 1.0000000000 1 1 1359.1800000000 100.0000000000 19 100 77.7368421052 False False 70 59 79 72 63 91 61 56 70 66 60 71 214 71 76 63 83 61 91 8062 1364.2100000000 131 8062 36 29 1363.4600000000 1364.8500000000 1.3900000000 159 11894 1.0000000000 1 1 1364.2100000000 100.0000000000 29 100 93.8620689655 False False 128 121 83 66 72 92 208 66 271 96 136 77 81 69 67 83 70 69 60 64 73 59 53 72 133 149 69 71 64 8063 1368.6700000000 131 8063 59 54 1368.0500000000 1369.7300000000 1.6800000000 161 2873 2.0000000000 1 1 1368.6700000000 100.0000000000 54 100 339.2037037037 False False 283 627 663 314 310 376 482 129 224 60 303 184 108 613 260 335 887 273 63 922 301 255 169 384 391 213 211 299 627 336 440 307 161 232 325 414 396 443 229 168 326 221 372 109 322 239 81 804 762 459 212 318 67 308 8064 1374.1000000000 131 8064 51 48 1373.4600000000 1375.2600000000 1.8000000000 163 5670 0.4285714285 2 7 1373.7800000000 1392.5745802575 48 100 935.1666666666 False False 605 845 1163 690 632 816 1538 908 1089 633 978 846 3272 645 734 2960 698 888 711 966 918 509 626 837 459 992 1045 849 546 483 873 496 1294 532 633 497 583 738 1262 798 570 2526 2132 572 571 473 727 730 8065 1385.1000000000 131 8065 50 48 1384.7000000000 1385.5500000000 0.8500000000 168 4609 1.0000000000 1 1 1385.1000000000 100.0000000000 48 100 310.8958333333 False False 113 232 113 373 259 276 286 181 337 404 367 321 301 247 402 288 124 331 259 135 478 199 376 691 224 219 333 319 338 178 408 100 500 216 345 286 436 211 786 237 355 465 354 172 217 413 453 265 f172da52-dc56-437b-a5e1-871d6803822c NA A141006 101 True False False 1 8066 1390.2500000000 131 8066 48 48 1389.9800000000 1390.4400000000 0.4600000000 171 4958 0.9655172413 2 29 1390.2400000000 1422.6848809999 48 100 5120.2708333333 False False 3441 6644 5053 3744 4392 4007 3854 3544 6467 8625 4059 4152 3119 5953 9640 4388 5293 4913 3599 8988 9198 8101 6253 3322 4388 4559 6442 3479 5130 3684 3496 2807 6159 6120 5174 3556 5001 3727 8322 5924 5572 3718 3671 3630 4645 5178 6635 4007 8067 1400.7800000000 131 8067 50 48 1400.4500000000 1401.2000000000 0.7500000000 178 4571 0.1538461538 1 13 1400.7600000000 529.7504746327 48 100 239.5208333333 False False 401 869 496 151 205 184 199 152 159 201 187 115 200 164 203 295 910 233 226 233 216 191 177 249 176 210 187 230 135 299 169 421 169 182 175 219 143 160 156 230 123 222 231 428 172 175 130 139 6d51580a-d60a-41ea-97d9-9466692782c4 D140626 A140018 101 True False False 1 8068 1405.8100000000 131 8068 48 48 1405.2900000000 1406.0200000000 0.7300000000 180 4928 0.8928571428 15 28 1405.7800000000 352.2853725206 48 100 740.8958333333 False False 450 962 558 635 767 708 953 998 497 534 945 925 996 502 349 1218 784 1228 1190 810 531 1481 617 777 841 935 590 1231 736 798 570 562 348 388 618 860 638 794 391 1157 429 721 833 350 765 516 390 687 8069 1408.8600000000 131 8069 7 7 1408.5900000000 1409.0800000000 0.4900000000 181 11003 1.0000000000 1 1 1408.8600000000 100.0000000000 7 100 125.7142857142 False False 136 126 97 122 159 102 138 011c13a9-2e87-47ba-8bfc-b4b403574ae9 D141181 A141013 101 True False False 1 8070 1411.1000000000 131 8070 48 48 1410.9400000000 1411.3800000000 0.4400000000 182 2886 0.9259259259 2 27 1411.1000000000 2704.0789546434 48 100 7419.1041666666 False False 3908 7324 9500 4746 5704 7931 6995 5663 8678 9800 7821 7541 6297 7959 9918 8326 6477 7376 5098 14334 10939 11744 9960 5551 5094 8460 10199 5993 6244 5224 7002 5676 9072 9043 5999 5840 7386 6204 7854 7867 6670 6470 6751 3276 7370 8708 6839 7286 8071 1418.2200000000 131 8071 41 35 1417.4100000000 1418.7100000000 1.3000000000 187 13663 1.0000000000 1 1 1418.2200000000 100.0000000000 35 100 190.0571428571 False False 178 215 192 102 232 310 70 280 289 84 402 90 190 226 408 276 164 92 162 68 138 197 169 298 121 68 136 73 311 369 154 182 244 66 96 8072 1421.0700000000 131 8072 48 48 1420.8000000000 1421.4200000000 0.6200000000 188 3447 0.3000000000 1 10 1421.0700000000 2503.8410820138 48 100 1556.5416666666 False False 298 417 396 2030 1472 1407 532 1170 2097 4609 1154 1484 682 2335 4332 377 465 233 812 578 5351 1446 2650 769 1044 690 2286 338 2094 284 2037 116 2051 1716 2199 1116 1936 665 3704 1638 2864 920 490 120 1303 2085 4702 1220 8073 1428.5000000000 131 8073 57 55 1428.1700000000 1428.8600000000 0.6900000000 192 4471 0.6666666666 3 3 1428.5900000000 100.0000000000 55 100 341.5818181818 False False 356 268 321 361 329 345 395 311 452 246 392 316 344 327 260 391 354 308 358 354 385 348 375 383 368 420 323 355 373 289 318 380 360 317 311 294 363 407 331 289 317 294 361 510 363 370 312 176 344 318 349 320 321 338 317 8074 1442.8700000000 131 8074 37 23 1441.8800000000 1443.8100000000 1.9300000000 196 7504 1.0000000000 1 1 1442.8700000000 100.0000000000 23 100 92.6956521739 False False 138 117 134 89 74 78 82 100 91 141 92 125 103 55 95 74 68 80 60 109 65 101 61 8075 1447.2800000000 131 8075 52 41 1446.6500000000 1448.1100000000 1.4600000000 198 8781 1.0000000000 1 1 1447.2800000000 100.0000000000 41 100 88.4390243902 False False 97 111 106 97 86 64 70 141 52 89 79 92 109 89 71 70 115 119 86 99 85 54 72 72 94 93 71 119 116 80 78 97 62 90 62 86 87 99 66 109 92 8076 1454.8300000000 131 8076 89 53 1452.3300000000 1455.7000000000 3.3700000000 202 10379 1.0000000000 1 1 1454.8300000000 100.0000000000 53 100 310.5283018867 False False 467 244 236 191 86 206 450 148 351 488 288 463 221 607 373 110 241 259 286 679 401 206 460 580 272 310 154 105 334 397 219 212 109 493 494 554 129 158 206 170 485 321 203 508 126 576 347 495 452 129 78 225 156 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 8077 1462.9200000000 131 8077 48 48 1462.5900000000 1463.2900000000 0.7000000000 206 1008 0.8933333333 11 75 1462.9400000000 7601.5108130980 48 100 21053.7500000000 False False 12996 25252 23491 18586 24829 23953 22225 27177 16967 27355 25954 18256 20447 17712 20027 37684 17361 22188 27466 35246 23687 41748 20053 17007 16465 29235 20111 16052 16828 15137 17763 10218 17482 15496 15042 21147 18371 19644 18911 29644 13435 20265 22878 12618 26821 16907 16325 16118 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 8078 1475.7400000000 131 8078 53 51 1475.1400000000 1476.4300000000 1.2900000000 211 619 0.8965517241 10 87 1475.7400000000 3875.8948119286 51 100 18769.9803921569 False False 6343 13574 10179 15100 16843 16656 9360 9531 18727 58341 13357 180 10695 12074 24233 65009 15870 317 8364 12682 8945 13215 64758 11801 28637 18348 11655 11515 23918 10930 15193 5202 16000 4035 53457 24734 18276 11048 15183 7958 56252 12777 126 40018 12607 15801 8411 12820 20813 50977 14424 8079 1481.0800000000 131 8079 18 17 1480.6200000000 1481.3800000000 0.7600000000 213 4527 0.7500000000 2 4 1480.9500000000 109.4160704668 17 100 82.1764705882 False False 65 181 90 73 90 94 78 100 60 96 75 71 62 87 52 68 55 bdf1567c-b08b-425a-b87f-15ff46328423 Erythritol Polyol (Tetraol) M000054 101 meso- C4H10O4 InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ 149-32-6 ChEBI:17113 C00503 erythritol 7665f44d-3ff4-4f17-96b8-46a29b908e05 Erythritol (4TMS) A150002 101 C16H42O4Si4 18547-29-0 True False False 1 8080 1488.7000000000 131 8080 48 48 1488.2700000000 1489.0200000000 0.7500000000 217 4618 0.8571428571 12 14 1488.7400000000 154.6256948781 48 100 303.5208333333 False False 532 1000 591 273 228 237 285 191 248 269 190 256 274 237 259 256 752 269 241 259 274 207 280 340 266 230 282 371 255 267 259 492 203 190 205 242 281 196 319 300 271 232 232 464 253 229 266 316 8081 1497.9000000000 131 8081 47 45 1497.4800000000 1498.3300000000 0.8500000000 220 6564 1.0000000000 1 1 1497.9000000000 100.0000000000 45 100 154.8000000000 False False 178 320 75 167 174 79 67 179 74 202 113 154 205 294 198 234 201 69 169 178 149 177 110 102 157 188 196 133 118 158 125 187 120 144 103 167 236 81 119 100 133 233 136 150 114 8082 1501.1600000000 131 8082 42 41 1500.4900000000 1501.6400000000 1.1500000000 221 8215 1.0000000000 1 1 1501.1600000000 100.0000000000 41 100 496.2195121951 False False 68 213 1805 271 200 555 750 159 276 748 122 1261 76 2445 192 174 338 70 367 386 322 592 238 160 99 186 574 231 1050 155 425 268 190 60 289 2489 1614 73 102 459 293 a4b5fb11-a4b6-4d75-9860-2acf670700b9 Aspartic acid Acid (Amino) M000033 101 L- C4H7NO4 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 56-84-8 ChEBI:17053 C00049 aspartate 04c8aa50-98ba-4f4d-910e-5ce8cce70527 Aspartic acid (3TMS) A152002 101 C13H31NO4Si3 55268-53-6 True False False 1 8083 1508.1000000000 131 8083 43 43 1507.6100000000 1508.4600000000 0.8500000000 226 3608 0.6000000000 11 25 1508.0400000000 300.6840877512 43 100 588.1627906976 False False 699 590 322 842 979 381 521 680 362 1306 352 1743 75 279 304 223 92 724 319 508 445 596 94 134 108 858 123 3437 517 174 641 629 329 62 326 636 1642 1271 76 311 1069 76 436 8084 1515.5400000000 131 8084 54 53 1515.1100000000 1516.0800000000 0.9700000000 229 11052 1.0000000000 2 2 1515.6000000000 102.1600864037 53 100 399.2075471698 False False 320 450 273 508 478 405 433 78 348 135 273 505 57 523 397 479 545 584 512 145 352 377 427 208 511 523 597 383 447 390 454 412 472 402 426 326 459 279 508 451 564 347 484 491 100 352 457 590 162 482 532 347 398 8085 1521.7400000000 131 8085 56 51 1521.2000000000 1522.4100000000 1.2100000000 232 12519 1.0000000000 1 1 1521.7400000000 100.0000000000 51 100 831.8235294117 False False 356 497 445 1220 921 1005 719 268 661 230 864 1331 199 879 398 743 703 1207 1955 913 409 426 1407 683 1235 355 664 679 1078 891 240 1128 478 1379 1153 1282 593 1205 589 1304 729 589 1128 306 1075 951 458 949 1274 1398 874 8086 1523.9900000000 131 8086 9 8 1523.6400000000 1524.3200000000 0.6800000000 232 13738 1.0000000000 1 1 1523.9900000000 100.0000000000 8 100 620.7500000000 False False 90 303 1286 1287 624 574 665 137 8087 1527.3300000000 131 8087 53 53 1526.1800000000 1528.0000000000 1.8200000000 234 4189 3.0000000000 1 1 1527.3300000000 100.0000000000 53 100 2688.4905660377 False False 1720 2266 1347 4289 3513 2709 1996 188 2920 167 3564 4925 135 2652 2641 1276 4772 6421 1976 249 206 491 2558 1199 4805 3320 4386 2358 3181 2016 4343 1394 4591 761 3055 1273 2202 4290 5208 2734 4150 2094 5548 4002 210 2938 1773 1742 1657 2831 3337 5968 2143 8088 1531.2200000000 131 8088 8 8 1530.6500000000 1531.4300000000 0.7800000000 235 5891 1.0000000000 1 1 1531.2200000000 100.0000000000 8 100 129.7500000000 False False 247 94 68 155 100 136 131 107 37850da8-3982-4b0d-b2e1-a7a5e3ecb7b0 NA A155004 101 True False False 1 8089 1537.4400000000 131 8089 49 48 1537.1000000000 1537.7600000000 0.6600000000 240 6019 0.6666666666 4 6 1537.4200000000 382.7867384594 48 100 806.3958333333 False False 1571 3904 972 652 669 636 677 670 530 700 760 595 702 501 747 750 1274 673 630 581 700 657 590 840 570 632 733 688 556 885 581 1370 671 635 647 627 571 523 694 798 559 740 770 1983 617 696 587 593 eb7383e2-8025-4347-a7fa-758a2bed3e16 Threonic acid Acid (Hydroxy) M000078 101 L- C4H8O5 InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1 7306-96-9 ChEBI:15908 C01620 threonate 37ec4174-f358-4860-9d99-98104be33a70 Threonic acid (4TMS) A156001 101 C16H40O5Si4 38191-88-7 True False False 1 8090 1543.2300000000 131 8090 49 49 1542.9200000000 1543.6200000000 0.7000000000 244 4987 0.9743589743 10 39 1543.1900000000 614.1564090581 49 100 1925.2857142857 False False 1956 3134 2065 1640 1997 1808 1751 2338 66 1820 2470 1720 1970 1475 2047 2443 1880 3140 1990 1600 1770 3252 1873 1930 2183 1232 1524 2595 1875 1560 1450 1148 1491 2411 1757 1631 1391 1521 1495 4551 2241 1917 1536 1670 2024 1507 1465 2340 1689 19b5ec6a-0881-47a0-8f72-d76dd8efd861 D155405 A155014 101 True False False 1 8091 1552.5900000000 131 8091 49 49 1552.3500000000 1552.8100000000 0.4600000000 248 3964 0.6363636363 7 22 1552.6700000000 624.1644237665 49 100 1441.6530612244 False False 1772 2923 1712 1282 1609 1241 1760 1531 1030 1216 1671 1500 1590 976 828 1570 2864 1692 1831 1995 1227 1593 1292 1764 1340 1734 1239 1790 1274 1588 1134 1439 1103 857 1180 1497 1222 1406 1066 1985 756 77 1616 1695 1639 1411 1240 794 1090 8092 1558.1000000000 131 8092 51 38 1557.1000000000 1558.5900000000 1.4900000000 250 11616 1.0000000000 1 1 1558.1000000000 100.0000000000 38 100 106.4473684210 False False 85 181 81 91 72 91 87 108 124 65 84 133 174 158 66 108 135 82 130 110 69 77 87 102 101 85 129 109 81 110 66 181 135 109 67 121 177 74 8093 1563.0600000000 131 8093 58 53 1562.1200000000 1563.7300000000 1.6100000000 253 13098 1.0000000000 1 1 1563.0600000000 100.0000000000 53 100 267.2264150943 False False 319 313 352 226 284 207 263 332 225 299 69 293 149 313 279 287 336 264 113 276 272 277 277 375 292 344 291 189 191 309 299 272 281 277 309 354 275 295 250 277 160 302 319 78 272 235 224 268 229 261 290 341 279 8094 1570.4600000000 131 8094 48 48 1570.2800000000 1570.8300000000 0.5500000000 256 107 43.0000000000 1 1 1570.4600000000 100.0000000000 48 100 5500.3750000000 False False 2586 6182 4160 3751 3186 4877 6162 7294 3925 4159 4732 4843 7609 4441 5200 11405 3758 12066 9236 6141 5333 9675 4500 4098 6118 6913 4350 11756 5371 4661 4626 3995 4820 4243 4933 6343 5433 5537 4457 7497 3922 5144 5003 2370 4146 5089 3859 4113 8095 1583.5600000000 131 8095 34 34 1582.9500000000 1583.9500000000 1.0000000000 262 2556 0.6764705882 12 34 1583.4800000000 838.7922489318 34 100 1621.2058823529 False False 1703 3486 93 1621 2717 2648 137 585 435 853 2187 3119 4198 2852 2140 259 2626 3268 238 455 2119 627 2826 96 236 558 790 1764 896 3391 1667 2998 1254 279 8096 1586.4400000000 131 8096 28 24 1585.8900000000 1586.9500000000 1.0600000000 263 6561 1.0000000000 1 1 1586.4400000000 100.0000000000 24 100 183.0000000000 False False 124 292 461 150 190 95 141 231 174 259 132 171 97 64 63 138 401 203 131 94 226 267 143 145 8097 1593.9600000000 131 8097 62 39 1592.1400000000 1594.9900000000 2.8500000000 269 8208 1.0000000000 1 1 1593.9600000000 100.0000000000 39 100 104.1282051282 False False 72 80 104 92 89 123 110 198 65 95 75 135 149 108 83 92 198 65 126 75 90 60 145 72 133 148 108 69 98 73 119 121 135 86 104 64 86 136 80 8098 1599.3500000000 131 8098 49 49 1599.0500000000 1599.6600000000 0.6100000000 272 3903 0.8750000000 5 16 1599.4100000000 541.6239874985 49 100 1640.5714285714 False False 1232 1644 2508 1893 1606 1644 1066 1373 1965 1803 54 1714 1483 1090 1633 2300 1226 1338 1279 1186 1351 1920 1729 2056 1975 1574 1529 1692 1212 2577 1242 1806 1238 1407 1813 2512 1798 2149 1287 2659 1927 1510 2178 1243 1137 1427 1714 2397 1292 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 8099 1612.2400000000 131 8099 48 48 1611.8400000000 1612.5700000000 0.7300000000 276 342 0.8461538461 14 52 1612.2600000000 924.6489004437 48 100 2426.0416666666 False False 557 1535 2967 2041 1234 3221 3665 2352 1828 1920 3060 2602 5396 1790 1676 5562 1633 1409 1081 3020 3676 1522 2722 2565 1674 2522 3140 1572 1160 670 3285 868 7162 2806 1317 2426 2113 2191 1305 1605 2615 4891 4252 673 2124 3647 1590 1808 8100 1616.6900000000 131 8100 51 50 1616.4000000000 1617.1700000000 0.7700000000 277 4108 5.0000000000 1 1 1616.6900000000 100.0000000000 50 100 500.7400000000 False False 869 1030 595 463 528 512 605 577 327 298 688 117 643 628 366 156 689 88 867 686 603 613 312 716 411 490 385 541 436 790 392 593 548 977 221 162 359 633 415 467 216 741 130 628 545 619 502 335 196 329 8101 1620.5600000000 131 8101 28 22 1620.0200000000 1621.2100000000 1.1900000000 278 1843 1.0000000000 2 2 1620.5000000000 100.0000000000 22 100 107.3636363636 False False 58 118 98 145 65 117 114 101 137 113 203 77 83 133 65 76 75 146 108 91 165 74 8102 1626.4400000000 131 8102 23 19 1625.4300000000 1627.3700000000 1.9400000000 281 14895 1.0000000000 1 1 1626.4400000000 100.0000000000 19 100 107.4736842105 False False 59 207 160 56 170 108 59 156 72 67 85 74 61 78 73 71 173 150 163 8103 1632.7600000000 131 8103 65 49 1631.0600000000 1633.7700000000 2.7100000000 284 3047 2.0000000000 1 1 1632.7600000000 100.0000000000 49 100 175.7959183673 False False 139 233 220 150 172 178 259 251 113 88 231 177 180 129 169 180 154 102 181 225 219 166 145 132 147 100 208 210 168 208 233 173 133 178 114 149 103 128 196 154 164 116 314 387 63 216 191 171 197 8104 1639.7100000000 131 8104 48 46 1639.3500000000 1640.1700000000 0.8200000000 287 7252 0.5000000000 2 4 1639.6600000000 209.6628955490 46 100 130.8478260869 False False 99 206 98 130 87 113 94 142 116 239 114 113 105 142 205 89 168 80 89 241 76 199 118 118 55 156 123 101 105 104 116 239 122 116 114 117 64 249 89 162 125 96 91 141 198 155 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 8105 1644.8500000000 131 8105 51 50 1644.6400000000 1645.1000000000 0.4600000000 289 827 0.7111111111 7 45 1644.8600000000 999.8468066197 50 100 3217.0600000000 False False 4610 5309 3648 2384 3913 3563 5437 2946 2097 1383 3759 158 3748 3961 1833 866 4493 83 5252 5111 4964 6669 1574 3383 2058 3773 2963 5307 2138 3498 2033 4513 4153 3822 1279 1182 2121 4324 2376 4857 1176 4528 573 4190 3755 3929 5825 2350 985 2001 8106 1652.8900000000 131 8106 54 51 1652.2800000000 1653.3500000000 1.0700000000 292 3250 1.0000000000 2 5 1653.0100000000 197.7226211774 51 100 261.0980392156 False False 211 413 309 283 331 261 281 79 309 215 230 81 310 270 301 245 280 356 247 357 258 228 237 330 365 305 276 294 282 333 280 262 267 228 215 285 221 213 233 294 205 288 79 205 293 316 212 275 260 181 227 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 8107 1664.9800000000 131 8107 48 48 1664.4900000000 1665.4100000000 0.9200000000 296 2415 0.8000000000 7 60 1665.0100000000 2924.5491868858 48 100 7605.6666666666 False False 1837 3860 15279 8414 6122 10448 6311 6136 6240 7215 9021 6876 11282 7480 9360 10731 4110 4865 4029 7150 11533 5308 12960 13413 6095 5814 11202 2965 4071 2287 13207 1852 15866 11029 6887 7885 8635 6390 6214 5699 7471 10763 8642 917 6499 11857 8782 4063 8108 1670.6400000000 131 8108 38 28 1669.9100000000 1671.2500000000 1.3400000000 298 12919 1.0000000000 1 1 1670.6400000000 100.0000000000 28 100 92.6785714285 False False 98 128 109 88 71 79 116 93 119 88 107 78 86 61 77 87 107 95 80 92 96 57 56 145 121 93 83 85 8109 1676.5300000000 131 8109 51 45 1675.9200000000 1677.0500000000 1.1300000000 303 14411 1.0000000000 1 1 1676.5300000000 100.0000000000 45 100 159.6444444444 False False 298 537 62 240 122 74 129 126 84 131 61 204 194 199 211 120 172 231 336 83 151 66 142 234 153 121 77 159 195 217 172 150 238 63 83 126 104 66 187 59 213 170 282 69 73 bd653469-55dc-4409-8ae5-a49fd4373018 NA170001 (classified unknown) A170001 101 True False False 1 8110 1681.3500000000 131 8110 48 48 1681.0500000000 1681.6100000000 0.5600000000 304 1755 0.8800000000 11 25 1681.3400000000 309.9714751029 48 100 694.9791666666 False False 607 1410 603 562 608 554 714 626 456 901 561 563 709 708 936 874 647 788 765 432 989 725 653 646 651 715 650 658 710 680 593 570 941 569 739 616 567 579 921 817 760 746 678 583 532 639 781 627 8111 1690.8200000000 131 8111 60 54 1690.2800000000 1691.6000000000 1.3200000000 309 6682 1.0000000000 1 1 1690.8200000000 100.0000000000 54 100 311.6666666666 False False 77 314 466 191 437 314 187 407 244 118 277 171 351 120 492 539 365 414 362 147 227 400 326 236 219 257 430 476 388 347 440 279 380 377 500 207 474 391 344 273 380 273 394 248 196 318 104 436 278 126 311 312 256 234 8c6b7be8-b232-4698-bae7-bb468fbf8af7 Glucose, 1,6-anhydro, beta-D- Sugar (Hexose, aldose, anhydride) M000248 101 D- C6H10O5 InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3+,4-,5+,6-/m0/s1 498-07-7 1,6-anhydroglucose 854cdbea-d411-4b0d-9491-e4023fb91683 Glucose, 1,6-anhydro-, beta- (3TMS) A172001 101 C15H34O5Si3 7449-14-1 True False False 1 8112 1698.5400000000 131 8112 58 55 1698.0700000000 1698.9600000000 0.8900000000 315 3196 0.6666666666 7 9 1698.6600000000 515.1056731486 55 100 297.6000000000 False False 586 875 513 209 226 320 204 208 369 227 241 180 145 277 147 280 244 186 339 168 150 741 278 191 368 336 257 234 306 243 233 297 290 182 348 320 466 360 371 208 304 313 427 177 182 325 206 306 186 178 322 401 331 381 206 8113 1702.2900000000 131 8113 48 47 1701.8700000000 1702.6000000000 0.7300000000 316 3576 0.2307692307 2 13 1702.3300000000 834.8839780448 47 100 569.6595744680 False False 257 1152 1293 904 149 366 709 316 387 239 473 120 763 368 199 748 1086 1097 1393 189 909 514 1438 235 465 233 430 317 307 196 1361 316 304 285 524 139 275 332 1266 157 936 886 1482 329 435 72 423 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 8114 1707.7500000000 131 8114 53 53 1707.5900000000 1708.0000000000 0.4100000000 319 3473 0.9818181818 11 55 1707.7700000000 3122.3284502126 53 100 8121.3584905660 False True 8745 9579 8849 8534 7205 7783 7997 5007 8788 5619 7033 9026 3871 9435 8257 8600 8497 8844 8800 6310 9476 8677 8133 5195 9806 9186 9356 9603 7505 7869 9064 9164 7695 8810 8168 9052 8623 7384 8775 8996 8415 7383 8334 8784 5411 6666 8658 8701 7824 8388 8844 8403 7305 8115 1712.1200000000 131 8115 47 45 1711.8000000000 1712.5300000000 0.7300000000 320 12370 1.0000000000 1 1 1712.1200000000 100.0000000000 45 100 122.5333333333 False False 116 316 125 114 70 168 89 103 80 85 125 119 131 132 129 122 140 110 111 132 134 128 113 130 94 165 120 117 89 125 102 100 137 113 148 108 103 118 139 113 141 117 158 94 91 8116 1716.0200000000 131 8116 60 54 1715.1800000000 1716.4400000000 1.2600000000 322 3595 2.0000000000 1 1 1716.0200000000 100.0000000000 54 100 319.1851851851 False False 314 204 326 538 289 398 332 145 502 147 126 210 99 428 95 586 550 404 303 356 102 262 419 388 79 225 253 462 443 341 314 466 401 420 288 597 337 282 323 443 268 438 294 255 295 108 180 400 343 173 360 419 227 279 c58e0717-cc79-44c4-84ae-5874893a1364 NA A174005 101 True False False 1 8117 1720.4700000000 131 8117 48 48 1720.1000000000 1720.7200000000 0.6200000000 324 3107 0.6666666666 12 30 1720.4500000000 321.9356288863 48 100 558.4375000000 False False 721 376 826 378 688 507 656 924 525 133 766 694 435 423 262 306 663 674 632 1587 203 397 404 1266 744 475 595 1055 345 731 706 576 185 625 395 553 487 727 278 533 287 358 510 130 752 510 321 481 8118 1725.3400000000 131 8118 48 48 1725.0800000000 1725.6700000000 0.5900000000 327 1339 11.0000000000 1 1 1725.3400000000 100.0000000000 48 100 521.3750000000 False False 623 1426 768 431 464 413 527 562 254 380 543 431 633 380 386 836 852 943 656 166 412 988 381 550 440 648 399 784 442 541 412 622 354 316 435 545 374 486 324 678 232 526 504 602 389 364 280 324 7a1c7e74-2392-4c09-b32b-842c27c44fbb NA176001 (classified unknown) A176001 101 C20H50O6Si5 True False False 1 8119 1737.0000000000 131 8119 48 48 1736.7400000000 1737.2700000000 0.5300000000 331 2595 1.0000000000 8 18 1736.9500000000 277.3377147757 48 100 767.7916666666 False False 916 1851 971 722 705 671 670 801 452 749 769 755 808 686 782 889 1119 907 767 329 801 927 741 892 722 753 737 792 656 779 719 860 700 641 650 764 725 652 721 870 572 800 782 869 571 667 627 545 8120 1745.4900000000 131 8120 58 53 1744.9000000000 1745.8700000000 0.9700000000 333 2265 4.0000000000 1 1 1745.4900000000 100.0000000000 53 100 1302.7169811320 False False 1227 692 1825 1176 1532 1181 1559 88 2086 55 1526 726 70 1692 1769 1468 1326 1119 1118 78 1336 1690 1486 2975 861 1147 1187 2609 1789 1332 1598 2305 1181 1455 1775 1233 972 1987 1350 1436 1280 1577 1120 1395 93 1072 975 1437 632 1732 1382 1203 1129 8121 1752.7500000000 131 8121 57 55 1752.0900000000 1753.3000000000 1.2100000000 335 10278 1.0000000000 2 2 1752.7600000000 100.0000000000 55 100 380.4363636363 False False 658 1273 505 329 325 288 324 205 314 245 453 305 276 323 105 338 344 333 237 364 477 850 253 322 1491 318 380 298 347 305 321 292 325 298 479 325 679 291 343 273 337 243 294 340 404 386 223 95 349 328 616 285 286 261 266 8122 1756.7800000000 131 8122 54 51 1756.4600000000 1757.8000000000 1.3400000000 337 4758 0.1538461538 3 13 1756.7600000000 1055.5807378952 51 100 575.2941176470 False False 767 826 732 738 597 574 814 75 811 106 158 245 775 848 797 494 318 715 989 889 750 162 290 650 537 790 570 667 624 990 529 688 817 827 368 390 578 629 599 651 281 762 103 250 662 654 391 611 541 283 428 8123 1765.3500000000 131 8123 48 48 1765.0400000000 1765.6400000000 0.6000000000 339 3702 0.8000000000 1 5 1765.4100000000 413.6996566493 48 100 896.5416666666 False False 267 521 441 1044 646 1195 581 639 1031 1078 922 798 852 950 2287 857 409 375 499 553 1556 533 1446 1145 675 602 1387 417 686 307 1473 246 1721 1360 1034 784 1355 681 1294 693 965 974 695 319 781 1710 1535 715 8124 1774.7300000000 131 8124 60 46 1773.3100000000 1775.3300000000 2.0200000000 340 14324 1.0000000000 1 1 1774.7300000000 100.0000000000 46 100 214.6739130434 False False 276 464 168 189 229 234 476 119 95 197 195 170 110 137 100 317 182 200 238 146 182 428 251 256 307 323 190 324 260 171 114 342 238 277 74 308 157 170 129 75 139 65 238 253 103 259 8125 1783.4400000000 131 8125 67 42 1782.4500000000 1784.5900000000 2.1400000000 342 4390 1.0000000000 1 1 1783.4400000000 100.0000000000 42 100 91.4285714285 False False 76 61 67 103 56 95 107 194 75 56 119 60 112 105 83 72 70 134 78 94 91 68 79 126 98 86 60 73 74 78 65 81 76 113 73 95 86 313 76 53 71 88 8126 1789.3400000000 131 8126 48 48 1789.1000000000 1789.6400000000 0.5400000000 345 2698 1.0000000000 1 6 1789.4300000000 180.1658544929 48 100 1045.9375000000 False False 597 1001 762 1074 928 1099 1179 1217 799 1117 1098 1182 1223 1165 1332 1208 626 1283 1120 631 1312 1222 1127 1063 1074 963 1169 1318 1087 721 1027 611 1155 903 1134 1044 1190 956 1176 1266 959 1067 1185 493 1078 1180 1104 980 8f5d336a-442d-434a-9fb0-e400ff74e343 Citric acid Acid (Tricarboxylic) M000069 101 no C6H8O7 InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) 77-92-9 ChEBI:30769 C00158 citrate 5cb91881-3359-4fbb-a8e4-dd2f007f01ba Citric acid (4TMS) A182004 101 C18H40O7Si4 True False False 1 8127 1802.5500000000 131 8127 46 46 1802.0800000000 1803.0200000000 0.9400000000 347 2940 0.8550724637 7 69 1802.5500000000 3423.7874283331 46 100 27745.2608695652 False False 17231 23417 30415 31779 19791 21886 40976 49308 28555 28205 18160 31484 55501 19512 36758 17357 16323 17704 60233 25137 37275 34891 16060 22272 35197 22810 25979 15936 22030 10251 47389 27892 21854 19193 25388 14894 49916 20447 30147 17406 22960 28097 24286 36435 37904 19641 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 8128 1811.5800000000 131 8128 48 48 1811.3300000000 1812.4900000000 1.1600000000 348 162 0.9237288135 9 118 1811.6000000000 9319.0061651872 48 100 73216.1458333333 False False 70913 70603 73133 64866 70134 64762 70167 71891 74978 92901 71724 64777 70893 68127 107762 70793 72119 71094 72229 72583 95200 73408 80575 71372 66242 66785 70102 71924 64584 69186 64980 71541 92671 67040 69320 70407 67350 74097 93206 72191 78422 65337 71179 70417 71808 71887 81821 64874 8129 1815.6100000000 131 8129 46 45 1813.9700000000 1816.7600000000 2.7900000000 348 163 0.8461538461 2 39 1815.5500000000 6872.5937661192 45 100 46495.8888888889 False False 61443 7521 68227 60990 52926 47987 61625 104 69981 109 63 61716 177 50018 62572 22971 72197 240 65346 73549 70936 72117 68329 53798 60564 56123 60984 29663 69486 11455 56770 49124 64852 19513 22508 58801 21138 63028 66048 74 55745 60624 63232 62480 35161 8130 1822.0000000000 131 8130 18 14 1820.9000000000 1823.0000000000 2.1000000000 350 12269 1.0000000000 1 1 1822.0000000000 100.0000000000 14 100 109.0000000000 False False 106 92 95 100 65 105 445 59 63 101 115 61 54 65 8131 1825.9400000000 131 8131 93 43 1824.4600000000 1827.7600000000 3.3000000000 352 13586 1.0000000000 1 1 1825.9400000000 100.0000000000 43 100 167.1162790697 False False 458 673 279 119 128 114 100 79 114 154 122 99 69 130 150 400 163 133 81 187 266 147 118 113 208 66 310 163 287 93 129 100 78 119 179 60 115 136 301 116 115 117 98 8132 1832.6600000000 131 8132 51 29 1830.7600000000 1834.0000000000 3.2400000000 353 14886 1.0000000000 1 1 1832.6600000000 100.0000000000 29 100 88.0000000000 False False 77 141 61 55 61 86 81 95 85 112 73 160 115 120 73 77 84 81 81 150 73 61 90 77 112 84 55 78 54 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 8133 1839.7800000000 131 8133 47 47 1839.4800000000 1840.1700000000 0.6900000000 358 1898 0.7540983606 14 61 1839.8300000000 1005.6569847097 47 100 3388.4468085106 False False 2731 3135 2750 3895 4403 3492 3573 1385 2910 5333 3881 4516 3636 2972 3839 3788 3623 3507 3017 2744 4429 4061 6119 2874 3178 3660 4194 2997 3285 3494 2087 2389 3011 3417 4070 3891 2697 1765 3925 1935 3446 4568 945 3916 4855 2084 2835 8134 1843.8000000000 131 8134 41 34 1842.7300000000 1844.6400000000 1.9100000000 360 7236 1.0000000000 1 2 1843.5200000000 161.8738585699 34 100 103.2647058823 False False 109 88 97 82 133 76 90 132 85 140 154 179 102 103 67 285 61 65 58 92 70 97 80 85 122 63 89 81 208 99 91 64 78 86 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 8135 1848.4600000000 131 8135 49 49 1848.1900000000 1848.9500000000 0.7600000000 362 2151 0.8630136986 13 73 1848.4500000000 1136.1591168276 49 100 3323.9795918367 False False 5001 11650 5186 1751 1653 2237 1446 2762 1358 4270 1906 1136 3265 3344 3158 2792 20976 4231 1976 2525 5090 2483 2358 2829 2080 1778 2989 3955 859 4869 1722 4461 5172 1934 2243 2668 2324 1756 4528 2406 63 2854 2955 1501 3485 2074 2965 3354 2497 8136 1854.6600000000 131 8136 48 48 1854.2200000000 1855.1000000000 0.8800000000 365 2285 1.3000000000 1 10 1854.6600000000 3320.8147419127 48 100 3058.1041666666 False False 3062 6513 2927 3489 3299 3054 3500 3962 2073 1386 4483 3386 3747 2556 1879 4544 1293 4214 3712 1724 1650 4603 2963 3521 3265 3385 3018 3592 3048 2907 3753 3122 1241 3272 2667 3726 2823 3644 1332 3852 1057 3509 4106 2862 2972 2844 1386 1866 8137 1858.1000000000 131 8137 51 46 1856.9700000000 1858.4600000000 1.4900000000 365 11496 1.0000000000 1 1 1858.1000000000 100.0000000000 46 100 477.3695652173 False False 340 546 360 112 159 74 250 151 172 143 81 367 340 332 211 9683 199 179 163 1861 91 228 344 215 117 206 505 504 124 380 359 98 232 232 232 151 525 142 138 187 76 217 223 285 234 191 8138 1866.2600000000 131 8138 52 45 1865.7900000000 1866.8500000000 1.0600000000 370 3837 0.4285714285 3 7 1866.2300000000 449.2860450133 45 100 281.5777777777 False False 179 315 150 278 412 253 372 136 269 429 243 269 262 380 260 260 351 233 336 271 353 278 672 191 250 279 307 162 182 274 274 306 233 314 377 304 100 232 98 156 271 492 464 301 143 8139 1868.5100000000 131 8139 18 15 1867.7900000000 1869.1300000000 1.3400000000 371 14166 1.0000000000 1 1 1868.5100000000 100.0000000000 15 100 149.2000000000 False False 181 435 134 91 73 421 124 103 77 118 116 118 72 77 98 8140 1874.8000000000 131 8140 49 49 1874.4300000000 1875.1300000000 0.7000000000 372 753 3.0000000000 1 4 1874.7600000000 733.4202762808 49 100 2765.3469387755 False False 4618 9117 4191 1675 1311 1619 1615 2340 710 2242 1706 1187 2395 2103 2179 2231 14915 8755 1980 1589 3360 2201 1707 3349 1662 1659 2206 6661 1161 3969 1456 3776 3509 1404 1658 2364 1509 1930 2805 1833 69 1739 2276 1354 3281 1752 2194 2371 1809 8141 1878.0400000000 131 8141 14 14 1877.6500000000 1878.5300000000 0.8800000000 372 6441 1.0000000000 1 1 1878.0400000000 100.0000000000 14 100 123.4285714285 False False 82 60 129 86 103 74 71 444 99 114 176 123 76 91 8142 1883.3200000000 131 8142 23 17 1882.7100000000 1883.9400000000 1.2300000000 373 7943 1.0000000000 1 1 1883.3200000000 100.0000000000 17 100 100.2352941176 False False 97 66 61 77 209 105 168 51 126 77 78 86 103 61 183 77 79 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 0a2b3536-2245-4c0e-bdbc-495766eeec67 Glucose (1MEOX) (5TMS) BP A191001 101 C22H55NO6Si5 True False False 1 8143 1895.6400000000 131 8143 49 48 1895.3100000000 1895.9700000000 0.6600000000 380 577 0.6153846153 10 13 1895.5100000000 137.1144956553 48 100 474.0416666666 False False 684 1416 627 267 253 349 229 361 159 447 315 217 368 352 407 377 2306 1308 307 297 575 297 336 515 256 310 378 1209 188 565 289 661 613 274 314 335 265 276 537 362 367 405 234 756 284 356 403 348 8144 1899.9500000000 131 8144 9 8 1899.3300000000 1900.3000000000 0.9700000000 382 10816 1.0000000000 1 1 1899.9500000000 100.0000000000 8 100 106.0000000000 False False 182 72 98 147 111 83 73 82 8145 1902.0000000000 131 8145 57 48 1901.0400000000 1902.5100000000 1.4700000000 382 12166 1.0000000000 1 1 1902.0000000000 100.0000000000 48 100 288.2708333333 False False 208 377 226 298 355 301 253 239 256 354 394 289 342 357 238 252 134 279 316 870 302 330 322 381 341 244 269 252 224 372 282 155 197 229 297 237 291 240 156 304 169 343 305 89 307 406 149 306 8146 1907.6200000000 131 8146 38 30 1906.9500000000 1908.2900000000 1.3400000000 385 13488 1.0000000000 1 1 1907.6200000000 100.0000000000 30 100 200.1000000000 False False 394 977 412 92 60 73 85 152 113 81 98 112 111 722 221 102 135 104 97 114 176 254 85 492 117 102 155 203 73 91 8147 1912.7900000000 131 8147 41 41 1912.2000000000 1913.2900000000 1.0900000000 386 5308 0.6000000000 2 5 1912.6000000000 406.9896691356 41 100 994.4146341463 False False 606 893 1055 1033 569 1068 1202 1224 762 816 1224 1224 1775 1550 1092 883 1290 944 1270 925 657 1286 674 1294 997 1252 1127 854 507 850 538 1172 1401 651 903 1275 182 948 1277 994 527 8148 1913.7200000000 131 8148 8 7 1913.6000000000 1914.0400000000 0.4400000000 386 5542 1.0000000000 1 1 1913.7200000000 100.0000000000 7 100 546.5714285714 False False 1785 122 912 148 683 82 94 8149 1916.4900000000 131 8149 21 20 1915.8100000000 1917.1300000000 1.3200000000 387 2733 1.3333333333 1 3 1916.4900000000 399.4171825163 20 100 2333.1500000000 False False 4958 13518 2629 99 1191 61 58 81 120 2767 73 70 1117 1014 1552 5419 6251 1344 178 4163 79a3773a-2d31-4e93-810d-9f040895a4ab NA A194006 101 True False False 1 8150 1929.7200000000 131 8150 48 48 1929.3600000000 1930.2400000000 0.8800000000 391 3215 0.8571428571 13 21 1929.7900000000 292.8791612023 48 100 993.2708333333 False False 631 1306 622 912 1050 880 930 699 767 1316 1133 793 1040 1294 1191 1114 753 847 931 1623 1150 1039 1216 1210 1099 986 1052 924 1125 1079 948 455 974 826 1184 850 1115 746 958 1031 1053 1084 1304 222 1009 1313 916 977 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 8151 1939.9200000000 131 8151 48 48 1939.2500000000 1940.4500000000 1.2000000000 397 1378 0.7956204379 11 137 1939.9200000000 9950.0411695541 48 100 49530.1250000000 False False 59319 81763 46815 39810 48591 47063 64300 70688 27217 17584 55661 47547 67387 37245 15573 83413 45793 83740 82779 92524 17557 84284 30251 53732 59164 76783 32342 78445 39036 53042 38932 51955 14635 33596 41414 64392 37570 69718 15048 77798 11991 47507 50347 48159 53630 30733 11444 39129 8152 1946.0200000000 131 8152 48 47 1945.4800000000 1946.6000000000 1.1200000000 399 394 0.2978723404 2 47 1946.0800000000 6165.3761021154 47 100 1595.5744680851 False False 6761 15042 3750 542 474 557 1143 1440 619 342 1119 964 849 300 427 307 5967 517 400 474 1437 234 2323 365 875 365 1355 529 5055 644 5624 424 377 383 1183 505 1156 316 327 205 1026 580 5653 726 484 392 455 8153 1952.8100000000 131 8153 35 29 1952.0300000000 1953.3900000000 1.3600000000 400 12882 1.0000000000 1 1 1952.8100000000 100.0000000000 29 100 117.2413793103 False False 56 101 106 160 131 140 105 81 83 89 101 159 141 90 125 63 72 88 122 112 124 111 114 123 436 73 89 77 128 8154 1961.5500000000 131 8154 55 50 1960.9800000000 1962.4100000000 1.4300000000 403 4826 2.0000000000 1 1 1961.5500000000 100.0000000000 50 100 352.9000000000 False False 556 999 896 273 198 341 357 641 172 308 509 157 335 393 166 214 290 204 713 463 310 221 361 585 308 398 275 259 280 565 327 376 205 492 274 252 221 351 317 338 215 335 179 273 344 353 345 300 216 185 8155 1970.1600000000 131 8155 49 33 1968.8800000000 1971.3800000000 2.5000000000 405 3821 1.0000000000 1 2 1970.1500000000 107.1600581178 33 100 82.5757575757 False False 109 67 77 73 93 106 56 89 77 83 93 84 112 65 85 82 77 105 99 62 76 99 66 78 81 90 75 61 86 82 81 80 76 ef258448-bb27-433e-84f8-8891061b9358 Galactonic acid Acid (Hexonic) M000596 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1 576-36-3 ChEBI:16534 C00880 galactonate fd9fb30f-5f8d-486c-815c-90749331bb20 Galactonic acid (6TMS) A199002 101 C24H60O7Si6 True False False 1 8156 1977.2200000000 131 8156 48 48 1976.8500000000 1977.6000000000 0.7500000000 407 128 0.8800000000 14 50 1977.1600000000 716.0029660360 48 100 1549.3125000000 False False 1206 2336 1548 1462 1573 1610 1577 1557 1313 1809 1748 1502 1815 1541 1573 2033 1383 1625 1563 729 1882 1879 1868 1869 1316 1431 1807 1824 1566 1200 1380 985 1594 1475 1476 1565 1588 1281 1714 1788 1105 1499 1773 1305 1420 1613 1423 1238 c48e2479-ae80-43fd-8aeb-fc691d866f5b NA A199009 101 C22H54O6Si5 True False False 1 8157 1986.7500000000 131 8157 48 48 1986.2900000000 1987.0600000000 0.7700000000 411 683 0.6666666666 11 24 1986.7200000000 383.0395014038 48 100 985.6041666666 False False 1095 2318 1189 863 986 813 1172 1315 519 356 1125 793 1307 661 318 1828 1264 1874 1639 2053 319 1647 443 1082 1117 1602 583 1500 689 1204 838 1148 298 624 689 1239 690 1085 308 1339 241 871 882 992 889 588 242 672 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 8158 1997.4000000000 131 8158 46 46 1997.1200000000 1997.8800000000 0.7600000000 413 453 0.8606557377 13 122 1997.3900000000 3437.3101642712 46 100 14985.1521739130 False False 25122 36437 9711 12024 12743 17059 18396 6076 12070 20499 14422 14058 10563 12571 16877 32496 17400 14559 14512 24010 12271 20072 9836 14300 11668 20954 14210 15678 12085 14569 12908 8895 11408 12703 11331 11904 13812 16849 6704 12469 17170 22116 13763 11255 10113 8669 8159 2005.3700000000 131 8159 39 28 2004.5400000000 2006.5300000000 1.9900000000 415 10806 1.0000000000 1 1 2005.3700000000 100.0000000000 28 100 120.9642857142 False False 139 190 83 95 72 163 91 68 64 178 119 166 89 170 210 107 109 127 125 103 131 118 124 145 92 114 127 68 8160 2026.5800000000 131 8160 58 47 2025.6700000000 2027.2500000000 1.5800000000 423 3822 0.5000000000 2 4 2026.5500000000 279.3826028807 47 100 156.5957446808 False False 93 195 183 160 170 165 150 149 121 170 189 157 143 193 237 120 181 160 111 188 210 207 154 96 167 199 169 162 98 138 102 164 161 148 154 137 149 201 186 102 142 229 113 138 153 133 113 ba71c79b-c9b1-451a-a5be-b480b5cc7d0c Palmitic acid Acid (Fatty acid trimethylsilyl ester) M000483 101 n- C16H32O2 InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) 57-10-3 CHEBI:15756 C00249 palmitic acid e8976ad5-04d7-4c42-8897-efcb2ca0a171 Hexadecanoic acid (1TMS) A205001 101 C19H40O2Si True False False 1 8161 2044.2300000000 131 8161 55 55 2043.9000000000 2044.6000000000 0.7000000000 429 3725 0.4666666666 5 15 2044.2300000000 2028.6167449098 55 100 1412.3818181818 False False 1133 1148 1422 1550 1419 1388 1240 1250 1248 1618 1342 1340 1249 1251 1186 1084 1219 1266 1760 1268 1518 1101 1183 1162 1308 1484 1144 5951 1447 1245 1225 1405 1410 1258 1332 1337 1327 1213 1234 1275 1299 1464 1436 1640 1218 1757 1699 1084 1231 1336 1180 1435 1435 1325 1202 8162 2061.5500000000 131 8162 28 22 2060.9400000000 2062.2700000000 1.3300000000 435 6082 1.0000000000 2 2 2061.6100000000 100.0000000000 22 100 131.9545454545 False False 125 102 82 118 162 63 207 143 138 161 179 74 178 183 238 88 89 133 73 98 148 121 8163 2070.8100000000 131 8163 48 48 2070.4500000000 2071.0900000000 0.6400000000 438 2804 0.8369565217 9 92 2070.8100000000 1978.8618276467 48 100 4482.9583333333 False False 3890 7772 4354 4798 4694 4242 5320 4562 3621 4048 4920 3992 5226 4664 3080 6101 4776 5014 5028 6319 3239 5636 4807 6063 3712 4844 4834 5373 4435 2983 4361 4017 2777 4153 4444 4780 4125 4265 3211 6015 2255 4376 4742 3742 4359 3894 3221 4098 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 8164 2078.5100000000 131 8164 48 48 2077.9900000000 2078.9500000000 0.9600000000 441 3994 0.8066298342 10 181 2078.5000000000 14783.1081744930 48 100 55509.2916666667 False False 32247 65710 31347 54334 53785 54411 72391 64309 51524 49337 52131 62092 71060 59926 41639 78698 29499 69837 72302 78298 46119 71526 53676 65169 71216 67135 56073 84513 54687 39142 54448 29094 42807 47983 61909 64982 62383 57356 41794 73761 31046 57382 53984 29048 55153 54169 35655 57359 8165 2089.6200000000 131 8165 48 48 2088.8100000000 2089.9500000000 1.1400000000 445 889 5.0000000000 1 1 2089.6200000000 100.0000000000 48 100 1445.4791666666 False False 2375 4980 1682 1767 1135 1519 1500 1199 1085 1285 1891 1060 1319 1209 902 1448 3067 1305 1356 940 1425 1361 1419 1624 1168 1392 1296 1595 1108 1386 1791 1613 1169 992 1342 1310 1263 1114 1211 1338 765 1192 1562 1425 1124 1213 1081 1080 8166 2097.0800000000 131 8166 12 11 2096.5000000000 2097.7100000000 1.2100000000 446 10084 1.0000000000 1 1 2097.0800000000 100.0000000000 11 100 69.7272727272 False False 62 62 73 76 81 59 65 83 66 70 70 8167 2100.6000000000 131 8167 14 14 2100.4200000000 2101.0300000000 0.6100000000 447 11446 1.0000000000 1 1 2100.6000000000 100.0000000000 14 100 104.0000000000 False False 66 159 98 171 55 55 99 80 68 85 160 64 113 183 8168 2105.6200000000 131 8168 16 14 2104.8300000000 2106.5100000000 1.6800000000 449 12828 1.0000000000 1 1 2105.6200000000 100.0000000000 14 100 72.5714285714 False False 82 58 67 88 75 60 97 53 74 64 94 81 66 57 8169 2112.4700000000 131 8169 62 45 2111.7300000000 2113.2800000000 1.5500000000 450 14133 1.0000000000 1 1 2112.4700000000 100.0000000000 45 100 107.2666666666 False False 117 254 89 106 89 86 110 120 76 75 125 146 121 121 149 141 109 54 131 88 82 175 97 69 80 154 146 89 122 128 56 113 83 74 65 140 132 132 106 89 76 66 91 89 66 8170 2118.7600000000 131 8170 56 43 2118.1800000000 2119.9900000000 1.8100000000 452 1801 0.3333333333 3 9 2118.6800000000 236.8474126501 43 100 110.9069767441 False False 158 262 89 82 72 67 78 58 161 92 87 88 117 79 83 184 117 93 140 76 78 164 98 116 87 161 62 111 108 164 154 86 123 70 113 162 120 107 124 83 92 115 88 8171 2130.2900000000 131 8171 48 48 2129.9500000000 2130.5800000000 0.6300000000 456 2650 0.8958333333 12 48 2130.2300000000 585.9336268235 48 100 1597.0833333333 False False 1673 1538 1627 1604 1429 1591 1529 1801 1579 1570 1720 1592 1673 1599 1505 1723 1846 1707 1782 1951 1565 1964 1670 1705 1392 1580 1654 1737 1607 1254 1595 1627 1437 1438 1498 1690 1696 1629 1532 1896 1042 1546 1518 1347 1610 1589 1356 1447 8172 2136.7700000000 131 8172 48 48 2136.2400000000 2137.3200000000 1.0800000000 457 1624 0.9180327868 6 61 2136.8000000000 1733.2780113894 48 100 81479.1875000000 False False 87991 53595 84765 87598 82867 86091 81362 82806 82751 86301 82509 84293 81517 83112 88049 70031 78439 86941 78897 72404 88117 81692 84438 73355 82231 77137 79925 80282 82226 75796 86200 88234 77998 86593 86870 85882 89078 87619 83900 72041 57406 83788 80003 80799 88837 85817 82097 80321 8173 2151.0600000000 131 8173 48 48 2150.5400000000 2151.4400000000 0.9000000000 462 4455 5.0000000000 1 1 2151.0600000000 100.0000000000 48 100 823.6875000000 False False 827 1458 934 817 716 780 874 833 676 644 784 827 959 735 544 1085 1043 1278 898 1367 652 962 680 1027 801 825 740 1292 809 706 802 785 594 696 643 881 647 797 553 990 481 725 909 698 786 765 536 676 d4756d31-7fa6-4d7f-80cf-c84044571903 Glycerophosphoglycerol Polyol (Phosphate) M000834 101 no C6H15O8P InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12) ChEBI:5457 C03274 c0b6329f-b055-480b-8da0-d13dc42f7e27 Glycerophosphoglycerol (5TMS) A218002 101 C21H55O8PSi5 True False False 1 8174 2165.4100000000 131 8174 54 48 2164.6600000000 2165.8500000000 1.1900000000 466 5753 0.3000000000 4 10 2165.3600000000 719.0784346074 48 100 331.1875000000 False False 148 201 67 503 232 364 326 337 290 347 239 252 410 327 668 375 136 435 316 437 288 244 345 389 302 306 401 377 398 175 522 145 315 693 491 299 421 408 375 295 127 311 207 189 289 450 560 165 8175 2174.1900000000 131 8175 68 43 2173.3200000000 2175.0200000000 1.7000000000 467 12118 1.0000000000 1 1 2174.1900000000 100.0000000000 43 100 120.2558139534 False False 94 108 118 119 125 114 130 121 113 112 92 108 102 140 103 113 182 138 160 111 132 164 124 174 96 121 93 141 118 137 96 101 121 128 103 117 97 63 93 155 151 136 107 8176 2192.4000000000 131 8176 31 19 2191.0600000000 2193.4900000000 2.4300000000 472 13459 1.0000000000 1 1 2192.4000000000 100.0000000000 19 100 84.6315789473 False False 159 59 81 86 58 89 73 58 94 72 78 83 91 77 112 86 73 93 86 8177 2199.5900000000 131 8177 78 54 2199.1100000000 2200.6100000000 1.5000000000 475 14765 1.0000000000 1 1 2199.5900000000 100.0000000000 54 100 122.9629629629 False False 100 139 128 173 139 136 160 74 132 79 116 105 127 79 122 134 93 110 160 95 114 183 136 174 108 130 113 145 107 112 125 160 171 140 136 87 100 139 134 120 128 113 108 116 77 73 85 151 172 108 132 99 132 111 8178 2206.2500000000 131 8178 17 13 2205.5300000000 2206.7800000000 1.2500000000 476 14553 1.0000000000 1 1 2206.2500000000 100.0000000000 13 100 92.1538461538 False False 60 150 127 67 187 82 82 71 60 111 71 73 57 8179 2216.3400000000 131 8179 48 48 2215.8100000000 2216.8000000000 0.9900000000 477 1371 5.0000000000 2 2 2216.3900000000 100.0000000000 48 100 394.8958333333 False False 355 647 355 342 355 379 459 413 352 363 441 432 453 392 324 545 459 509 493 556 298 537 475 345 449 382 522 411 221 360 366 327 367 310 386 434 433 291 498 211 71 439 423 285 454 367 307 362 8180 2223.2100000000 131 8180 55 48 2222.6000000000 2223.7700000000 1.1700000000 478 5098 4.0000000000 1 1 2223.2100000000 100.0000000000 48 100 186.3958333333 False False 101 300 148 199 181 160 234 187 177 147 221 202 209 179 143 242 145 245 213 275 164 202 206 236 172 218 155 260 192 163 206 146 179 146 177 184 176 209 117 235 127 180 212 120 185 171 161 140 cd7993ea-ad14-452a-a907-33376cc98790 Stearic acid Acid (Fatty acid trimethylsilyl ester) M000485 101 n- C18H36O2 InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) 57-11-4 ChEBI:28842 C01530 stearic acid f634c736-39e8-4323-8155-fa3cc26ac9e3 Octadecanoic acid (1TMS) A225002 101 C21H44O2Si True False False 1 8181 2240.6300000000 131 8181 7 7 2240.3000000000 2240.7400000000 0.4400000000 483 3269 1.0000000000 5 11 2240.9800000000 453.8049176387 7 100 2250.7142857142 False False 1880 2150 1977 2594 2820 2407 1927 4096305e-227b-4c61-950f-5e1837169053 NA A225003 101 True False False 1 8182 2243.1200000000 131 8182 46 46 2242.6800000000 2243.5800000000 0.9000000000 483 3304 0.9158878504 9 107 2243.3900000000 2470.7325033635 46 100 10627.7391304348 False False 10036 12247 9427 9616 9462 11017 13099 8747 12096 10602 8847 10194 9942 11684 14029 13718 11188 12036 11910 12851 14295 11179 11788 8094 11792 9782 10566 9577 8186 10136 8801 10601 10444 10025 10724 9564 9764 9936 12354 8770 9991 8541 10537 11263 11100 8318 8183 2256.2100000000 131 8183 48 48 2255.6200000000 2256.9900000000 1.3700000000 488 4740 0.3333333333 2 6 2256.0200000000 783.5945866391 48 100 519.8125000000 False False 465 869 401 544 530 396 622 553 435 538 589 451 528 557 445 657 522 548 569 628 408 466 511 678 438 591 563 605 528 392 588 451 380 493 560 585 560 560 431 725 324 550 546 386 533 487 380 385 8184 2263.2000000000 131 8184 55 50 2262.1300000000 2264.0100000000 1.8800000000 490 5901 5.0000000000 1 1 2263.2000000000 100.0000000000 50 100 199.2600000000 False False 229 295 165 175 154 168 190 392 72 173 117 168 156 186 307 168 142 259 260 318 235 259 123 252 168 291 193 189 234 306 213 174 213 294 133 209 141 218 175 221 103 237 116 192 185 152 185 221 133 104 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 8185 2278.1600000000 131 8185 48 48 2277.5900000000 2278.5900000000 1.0000000000 492 1494 0.8173913043 7 115 2278.2100000000 10647.4678961060 48 100 63702.3333333333 False False 56255 59818 64784 64197 63877 63288 69660 67013 62651 64010 67824 67959 67578 64102 57656 67252 67504 71148 68458 68555 56893 72941 69243 72814 59986 69250 67964 71203 65694 48971 67534 55509 54835 65928 64544 66412 64702 63469 55719 69446 42867 62325 68834 47160 66437 65381 56414 61648 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 8186 2283.7800000000 131 8186 48 48 2283.1200000000 2284.5300000000 1.4100000000 493 2494 0.6338028169 12 71 2283.7700000000 1925.9284216579 48 100 5816.6250000000 False False 4717 8519 4918 5630 5835 5813 7034 6053 5226 5633 6291 5825 6427 4978 4681 7884 5740 7137 6244 8422 4980 6693 5851 7628 5042 6277 5882 6364 5767 3674 6015 4639 4931 5718 5390 6282 6064 5330 4597 7512 3094 6003 5997 4001 6213 6205 4893 5149 7ec01dd6-9d05-4efe-bbdf-8fac91fd5b0b similar to Glycerolaldopyranosid (6TMS) A231002 101 True False False 1 8187 2288.2200000000 131 8187 13 12 2287.7500000000 2289.1900000000 1.4400000000 495 6653 0.6250000000 6 8 2288.2600000000 271.3736650684 12 100 363.0833333333 False False 525 355 612 314 124 140 65 744 320 644 67 447 8188 2293.5900000000 131 8188 50 48 2293.1400000000 2294.1500000000 1.0100000000 499 3878 6.0000000000 2 2 2293.6400000000 100.0000000000 48 100 525.6250000000 False False 374 807 454 559 530 534 659 365 459 460 639 612 495 562 299 738 412 675 655 793 339 657 626 611 453 642 525 761 517 313 585 285 329 489 512 577 593 524 385 728 299 601 596 337 558 449 373 485 8189 2300.7900000000 131 8189 55 48 2300.1900000000 2301.4000000000 1.2100000000 500 9835 1.0000000000 1 1 2300.7900000000 100.0000000000 48 100 261.4375000000 False False 178 426 162 263 212 247 279 247 138 331 261 194 215 362 418 330 88 284 295 210 322 255 290 252 188 242 266 161 340 224 325 129 298 353 354 204 278 225 443 358 141 293 241 167 197 332 339 192 8190 2315.9800000000 131 8190 38 32 2315.0000000000 2316.4800000000 1.4800000000 503 8413 1.0000000000 1 1 2315.9800000000 100.0000000000 32 100 180.6875000000 False False 186 211 276 82 193 147 366 202 239 102 210 431 93 125 245 195 254 64 142 106 200 323 100 68 88 87 62 174 281 120 348 62 cdf15815-3903-4fe0-9548-093eea1d517f NA A234001 101 True False False 1 8191 2326.4700000000 131 8191 53 53 2325.5700000000 2327.0000000000 1.4300000000 505 0 0.6296296296 13 27 2326.4900000000 1172.9546331296 53 100 879.0000000000 False False 1635 914 386 461 1085 453 236 55 3036 2042 1159 208 100 750 3328 436 1743 292 1390 534 468 2489 289 491 610 736 773 558 2470 610 1188 353 1191 714 2997 492 468 166 457 183 539 171 431 398 275 786 1376 464 185 895 2589 366 166 8192 2342.6000000000 131 8192 48 48 2342.0300000000 2343.0400000000 1.0100000000 512 5213 1.0000000000 1 1 2342.6000000000 100.0000000000 48 100 263.2916666666 False False 257 483 244 296 141 244 227 191 230 363 337 124 338 279 171 342 283 306 369 365 182 201 188 263 348 367 321 182 204 262 155 168 209 221 293 253 282 219 299 192 317 250 354 245 252 298 188 335 bdba1211-1afe-4cf4-8ed6-509bff3a2b57 NA A237001 101 True False False 1 8193 2352.0300000000 131 8193 50 50 2351.2700000000 2352.3700000000 1.1000000000 514 3635 0.7884615384 9 52 2352.0200000000 1371.5943055373 50 100 3542.7600000000 False False 6153 12322 11148 2464 3309 2474 3253 2933 2984 2735 4242 217 2525 2456 2520 1897 3113 121 10091 3209 3356 4033 3377 4547 3469 4527 2096 3223 3122 3982 2154 5166 2364 5657 3018 2040 2458 2577 2906 2343 3153 3247 1678 3650 2929 5524 2486 3501 2305 2084 8194 2377.1400000000 131 8194 16 14 2376.5600000000 2377.5200000000 0.9600000000 519 4461 0.3333333333 1 9 2376.9900000000 146.9111636366 14 100 135.0714285714 False False 95 76 77 118 82 100 89 74 96 93 65 785 60 81 8195 2381.0700000000 131 8195 33 24 2380.1800000000 2381.9000000000 1.7200000000 521 13242 1.0000000000 1 1 2381.0700000000 100.0000000000 24 100 95.2083333333 False False 120 148 63 73 118 74 80 75 77 94 74 126 85 152 65 115 80 81 79 76 120 125 84 101 8196 2400.7800000000 131 8196 48 48 2400.2700000000 2401.1600000000 0.8900000000 525 3542 2.0000000000 1 1 2400.7800000000 100.0000000000 48 100 493.1666666666 False False 369 810 606 409 452 470 611 610 309 330 623 488 496 445 325 651 681 912 559 708 402 672 380 689 518 386 314 832 489 572 463 496 375 493 481 485 316 434 249 535 255 499 570 423 486 413 263 318 8197 2434.2600000000 131 8197 59 49 2433.2100000000 2435.1400000000 1.9300000000 534 10551 1.0000000000 1 1 2434.2600000000 100.0000000000 49 100 151.4081632653 False False 184 420 162 167 149 139 159 140 131 167 160 156 150 133 134 186 140 154 176 193 135 177 121 196 150 154 158 146 182 129 120 172 104 91 117 156 93 88 127 205 115 106 129 144 173 132 129 121 149 8198 2450.4600000000 131 8198 58 48 2449.6900000000 2451.1800000000 1.4900000000 537 2362 0.3000000000 1 20 2450.4600000000 617.2501807246 48 100 273.2500000000 False False 364 465 97 489 113 118 268 152 104 310 365 522 357 455 239 372 527 197 146 196 95 380 414 536 138 69 73 324 302 378 152 148 636 225 144 292 248 69 140 385 471 440 285 514 76 144 110 72 8199 2470.5400000000 131 8199 53 45 2469.6800000000 2471.3800000000 1.7000000000 543 6094 1.0000000000 2 3 2470.5400000000 106.7190984945 45 100 127.0000000000 False False 153 131 168 121 98 125 114 77 71 132 113 137 75 183 117 164 196 198 107 177 106 177 105 135 102 215 122 146 117 80 106 129 158 155 131 87 174 62 119 143 96 145 97 75 76 8200 2510.7600000000 131 8200 33 23 2510.0500000000 2512.1900000000 2.1400000000 548 5923 1.5000000000 1 2 2510.7200000000 100.0000000000 23 100 109.9130434782 False False 89 61 133 76 104 86 89 108 90 59 62 98 106 120 60 72 174 78 75 544 82 70 92 8201 2548.1900000000 131 8201 58 41 2547.1900000000 2548.7600000000 1.5700000000 555 5093 0.5000000000 3 4 2548.1500000000 146.6166657676 41 100 124.2682926829 False False 106 99 153 117 159 70 158 128 99 148 138 126 149 174 119 78 189 173 109 78 80 113 154 150 102 88 126 141 120 100 107 117 174 165 87 109 94 115 116 168 99 8202 2552.8000000000 131 8202 7 7 2552.5900000000 2552.9300000000 0.3400000000 556 5514 0.2500000000 6 8 2552.8600000000 136.0823777763 7 100 134.5714285714 False False 127 260 107 165 78 111 94 8203 2564.6300000000 131 8203 49 48 2564.0700000000 2565.3600000000 1.2900000000 559 12658 1.0000000000 1 1 2564.6300000000 100.0000000000 48 100 400.0833333333 False False 430 835 457 338 413 363 313 476 267 425 417 392 391 423 397 422 431 475 407 287 379 407 417 457 326 380 497 410 315 367 415 414 394 397 338 374 428 372 480 423 232 375 363 306 403 411 484 281 8204 2577.2600000000 131 8204 46 42 2576.4800000000 2578.5900000000 2.1100000000 561 2092 9.0000000000 1 1 2577.2600000000 100.0000000000 42 100 305.6666666666 False False 284 597 122 112 181 153 74 310 381 481 443 563 241 408 535 196 148 222 103 458 488 624 133 419 385 295 80 218 655 261 63 133 307 262 152 379 423 448 272 541 180 108 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 8205 2616.6300000000 131 8205 49 49 2615.9100000000 2617.0900000000 1.1800000000 569 1103 0.9310344827 9 87 2616.6300000000 6194.6274661785 49 100 43983.1428571429 False False 45736 40486 45267 41291 46148 42659 42191 77 44602 65 51017 53616 41179 45950 44988 46291 59390 43464 44528 44930 43346 45283 55013 45302 50674 43679 41024 42018 46418 45484 50038 43108 44967 46211 53929 48228 40169 44698 40506 43749 51563 42377 41301 45319 45104 47324 46538 55765 42164 8206 2620.2000000000 131 8206 25 25 2619.1600000000 2620.8100000000 1.6500000000 569 1128 0.4761904761 7 21 2619.6400000000 713.8168029558 25 100 25028.1600000000 False False 4292 32070 20299 12732 35190 40850 4564 20529 20822 49464 4927 44208 21486 31891 16948 43444 27493 5936 33025 38208 19898 16937 20641 46224 13626 8207 2621.6600000000 131 8207 18 18 2621.3400000000 2622.6600000000 1.3200000000 569 1267 16.0000000000 1 1 2621.6600000000 100.0000000000 18 100 32586.9444444444 False False 26571 27982 37364 35694 32448 3393 37037 34916 35461 38746 39759 27219 37119 34377 37452 29752 35574 35701 8208 2648.9400000000 131 8208 36 22 2648.0100000000 2650.0900000000 2.0800000000 578 5306 1.0000000000 1 1 2648.9400000000 100.0000000000 22 100 87.5000000000 False False 62 78 83 81 68 98 99 116 123 77 86 105 94 72 94 122 97 63 57 63 83 104 0395cf9d-b000-48f1-b131-2a0fa4bbdfb7 NA A269002 101 True False False 1 8209 2657.2100000000 131 8209 53 50 2656.7200000000 2657.8600000000 1.1400000000 580 3408 0.8064516129 14 31 2657.2200000000 1257.3110344992 50 100 631.3600000000 False False 775 1177 699 473 691 751 834 711 471 506 666 80 656 622 450 706 674 1009 740 686 930 638 665 464 656 517 743 498 734 431 742 860 757 658 448 463 723 397 759 487 718 177 145 623 597 625 1096 563 663 414 8210 2684.6400000000 131 8210 56 48 2683.9300000000 2685.4800000000 1.5500000000 588 5328 1.0000000000 1 1 2684.6400000000 100.0000000000 48 100 211.6875000000 False False 247 334 233 120 230 261 265 230 170 183 226 69 212 166 147 245 217 251 273 218 339 205 217 151 221 169 265 208 215 171 231 257 230 177 161 109 196 164 212 155 246 202 210 175 339 208 247 184 8211 2694.1000000000 131 8211 52 43 2692.0900000000 2694.9400000000 2.8500000000 591 944 1.0000000000 2 2 2694.3800000000 100.0000000000 43 100 283.9767441860 False False 401 432 176 562 96 113 84 58 253 404 458 487 536 185 336 421 248 82 140 138 441 491 604 93 59 345 308 305 154 223 676 215 115 287 299 84 296 317 404 190 469 173 53 8212 2698.0400000000 131 8212 9 9 2697.7200000000 2698.2900000000 0.5700000000 593 8495 1.0000000000 1 1 2698.0400000000 100.0000000000 9 100 151.1111111111 False False 186 119 138 152 85 218 136 190 136 8213 2713.3900000000 131 8213 13 11 2712.5600000000 2713.9300000000 1.3700000000 597 4598 0.4000000000 3 10 2713.1800000000 110.4722670465 11 100 149.5454545454 False False 141 301 127 69 321 82 57 96 127 253 71 695ee371-8df9-4915-942e-8b5ea4c7cf09 Trehalose, alpha,alpha'- Sugar (Disaccharide) M000671 101 D-, alpha-, D- alpha'- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 99-20-7 ChEBI:16551 C01083 trehalose 1a695ffd-3a06-4b79-a4c1-a600d9563358 Trehalose, alpha,alpha'-, D- (8TMS) A274002 101 C36H86O11Si8 True False False 1 8214 2719.9000000000 131 8214 48 48 2719.4600000000 2720.4200000000 0.9600000000 598 964 0.8709677419 15 31 2719.8500000000 284.9712256622 48 100 876.0208333333 False False 641 1249 593 882 834 976 1054 1139 814 773 1037 886 1016 989 646 1162 664 907 1030 1164 742 1046 928 1062 920 831 926 928 757 823 773 567 686 650 940 950 1024 850 649 1213 464 992 936 515 944 895 619 963 6129e707-5ea7-469b-8ef5-99b8c86d4240 NA A275004 101 True False False 1 8215 2731.3400000000 131 8215 48 48 2730.8900000000 2732.0200000000 1.1300000000 600 2461 0.8333333333 11 12 2731.3300000000 185.7216066978 48 100 530.5625000000 False False 639 1204 672 495 590 492 620 815 299 267 645 469 695 388 289 916 685 694 892 745 241 876 390 435 565 707 352 554 474 633 448 648 229 412 343 655 369 564 192 692 127 475 729 495 488 362 171 330 8216 2761.0200000000 131 8216 26 18 2759.9000000000 2762.1300000000 2.2300000000 609 6195 0.2857142857 2 7 2760.8800000000 157.3081926363 18 100 99.3888888888 False False 102 191 148 71 58 80 148 83 77 122 86 100 91 121 79 61 73 98 8217 2780.3900000000 131 8217 14 10 2779.8200000000 2780.9800000000 1.1600000000 614 6873 0.5000000000 1 4 2780.4200000000 121.5327588962 10 100 94.4000000000 False False 80 149 99 86 106 128 96 52 62 86 8218 2786.4300000000 131 8218 31 24 2785.3600000000 2788.1200000000 2.7600000000 615 5304 0.5000000000 3 4 2786.3800000000 115.1744662120 24 100 76.9166666666 False False 70 79 58 80 93 64 74 111 64 88 61 73 133 80 59 98 53 67 75 58 90 74 71 73 92539660-12ad-4c0d-9dea-43d836c92998 NA A279007 101 True False False 1 8219 2798.8400000000 131 8219 55 55 2798.0400000000 2799.2000000000 1.1600000000 617 425 0.7857142857 19 28 2798.7500000000 285.6918711462 55 100 2146.7090909090 False False 1985 1211 2579 2203 1835 1982 1874 538 2636 2717 1842 2194 970 3256 318 2758 3456 1102 4008 994 2114 2686 2195 2113 2751 2695 3311 2160 3494 1379 815 2545 3445 1925 728 3108 2600 2949 1642 1630 2275 2506 3144 1989 1609 2737 2138 352 1818 1861 624 3498 3358 2518 899 8220 2817.2600000000 131 8220 41 30 2816.3600000000 2818.3100000000 1.9500000000 620 3286 0.1666666666 7 18 2817.4400000000 233.3802677258 30 100 122.6666666666 False False 140 70 76 129 193 203 98 102 128 64 169 182 187 80 73 156 95 70 162 99 91 102 71 227 81 57 84 143 112 236 8221 2825.9800000000 131 8221 41 29 2824.7300000000 2827.3100000000 2.5800000000 625 5611 0.2000000000 5 10 2826.1500000000 145.9009809706 29 100 85.4137931034 False False 92 72 90 94 137 86 94 74 119 128 66 59 69 61 89 83 102 94 77 78 84 105 67 63 98 59 84 78 75 8222 2882.9500000000 131 8222 51 39 2881.8300000000 2884.2900000000 2.4600000000 641 54 3.0000000000 1 1 2882.9500000000 100.0000000000 39 100 131.1794871794 False False 119 209 85 101 127 127 180 203 67 152 131 128 99 150 89 162 246 186 245 71 64 113 189 70 123 91 107 103 122 91 161 89 171 172 109 122 113 142 87 8223 2903.5000000000 131 8223 31 25 2902.2600000000 2904.3000000000 2.0400000000 644 13247 1.0000000000 1 2 2903.4700000000 136.9308047482 25 100 87.2000000000 False False 123 138 99 74 72 94 85 90 124 77 97 99 122 59 84 67 62 75 107 97 87 59 66 51 72 8224 2927.6600000000 131 8224 34 32 2926.9500000000 2928.4500000000 1.5000000000 648 3167 3.0000000000 1 1 2927.6600000000 100.0000000000 32 100 173.4375000000 False False 257 149 352 70 107 245 144 232 287 74 125 122 155 74 111 222 269 276 227 223 120 99 387 146 210 127 108 129 159 60 170 114 8225 2960.0500000000 131 8225 58 47 2958.9700000000 2960.8800000000 1.9100000000 654 5173 1.0000000000 1 1 2960.0500000000 100.0000000000 47 100 130.4680851063 False False 99 207 139 139 141 102 145 136 115 208 105 147 142 143 120 153 97 112 137 226 190 120 122 91 127 110 132 98 128 108 121 85 76 129 162 94 170 172 133 144 54 94 87 112 138 191 131 8226 3043.0100000000 131 8226 27 22 3042.2800000000 3043.6800000000 1.4000000000 666 5015 0.4285714285 7 14 3042.8800000000 144.2377659446 22 100 107.0000000000 False False 135 159 59 119 80 113 179 101 77 94 145 124 101 121 66 157 84 113 96 94 72 65 8227 3071.9800000000 131 8227 47 47 3071.4000000000 3072.8400000000 1.4400000000 670 2119 5.0000000000 1 3 3071.9800000000 195.3291595353 47 100 648.3191489361 False False 768 1445 1173 444 504 789 601 874 443 484 684 598 652 506 721 536 1350 806 550 806 536 539 461 428 422 631 665 405 744 644 715 533 839 564 686 633 856 551 527 143 446 510 540 855 903 619 342 8228 3152.0900000000 131 8228 16 11 3151.1300000000 3152.7600000000 1.6300000000 692 12422 1.0000000000 1 1 3152.0900000000 100.0000000000 11 100 67.9090909090 False False 76 62 51 65 59 91 77 67 70 62 67 720eea6c-2455-46e5-9cfa-a6800c4e0d6f Raffinose Sugar (Trisaccharide) M000049 101 D- C18H32O16 InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 512-69-6 ChEBI:16634 C00492 raffinose 176f3289-5e77-4e1b-8695-fa71478f18f9 Raffinose (11TMS) A337002 101 C51H120O16Si11 True False False 1 8229 3323.8200000000 131 8229 48 48 3323.1900000000 3324.5100000000 1.3200000000 754 2904 0.6818181818 20 22 3323.7400000000 157.3715573262 48 100 603.8750000000 False False 637 929 1040 516 435 671 584 1118 336 389 490 575 774 388 956 559 836 862 661 1290 443 657 363 701 312 465 549 547 331 380 549 560 531 834 369 813 678 1186 358 419 69 380 395 333 928 637 901 252 8230 955.0800000000 132 8230 7 7 954.6200000000 955.3900000000 0.7700000000 1 15017 1.0000000000 1 1 955.0800000000 100.0000000000 7 100 8564.1428571428 False False 1072 21438 22998 93 98 80 14170 8231 956.3600000000 132 8231 30 29 955.7200000000 957.1100000000 1.3900000000 1 4809 0.8125000000 2 16 956.3600000000 5941.8536607504 29 100 18344.5862068966 False False 23030 3964 25401 6987 21136 24639 22904 11767 18311 94 24626 27337 16259 21139 26210 20154 21316 24670 23834 9740 4040 23813 21956 23310 17502 84 23329 18380 26061 8232 958.3500000000 132 8232 19 19 957.4900000000 958.6200000000 1.1300000000 3 5811 0.8571428571 2 14 958.3600000000 7506.5954876939 19 100 15575.6315789474 False False 22588 2623 7706 21918 2768 26275 26991 19423 21268 5972 25025 17710 7194 24123 24838 21932 10366 760 6457 8233 971.4400000000 132 8233 41 35 970.8600000000 972.3400000000 1.4800000000 8 6062 1.0000000000 1 1 971.4400000000 100.0000000000 35 100 164.0000000000 False False 51 70 88 73 81 61 170 345 359 106 197 59 244 89 70 424 62 969 125 67 77 424 94 76 129 90 57 71 213 84 185 81 74 308 67 8234 974.7300000000 132 8234 46 42 973.4900000000 976.1700000000 2.6800000000 9 7580 1.0000000000 1 1 974.7300000000 100.0000000000 42 100 205.7142857142 False False 177 257 249 83 180 173 192 373 174 167 185 186 275 174 179 130 221 328 158 242 224 202 119 239 174 277 214 113 111 188 275 182 138 229 334 226 215 184 225 236 306 126 8235 989.2800000000 132 8235 66 37 988.0200000000 990.3700000000 2.3500000000 11 11670 1.0000000000 1 1 989.2800000000 100.0000000000 37 100 110.7297297297 False False 58 142 59 131 95 59 104 89 74 131 92 130 169 123 133 112 80 116 139 160 132 123 147 92 138 130 112 73 101 140 106 112 71 91 89 167 77 8236 1006.1100000000 132 8236 23 21 1005.4900000000 1007.0300000000 1.5400000000 20 10463 1.0000000000 1 1 1006.1100000000 100.0000000000 21 100 110.4761904761 False False 81 276 56 194 119 246 147 60 81 51 62 82 63 77 59 106 71 55 265 112 57 8237 1015.4000000000 132 8237 29 23 1014.8000000000 1016.0400000000 1.2400000000 24 14343 1.0000000000 1 1 1015.4000000000 100.0000000000 23 100 74.3913043478 False False 93 98 92 81 72 61 54 62 79 93 102 65 60 71 106 70 67 54 62 78 59 66 66 8238 1017.3400000000 132 8238 40 39 1016.7400000000 1018.1900000000 1.4500000000 24 13151 1.0000000000 1 1 1017.3400000000 100.0000000000 39 100 177.7435897435 False False 177 262 299 147 174 170 279 115 300 142 81 132 103 121 318 381 143 293 199 95 159 75 120 95 261 61 126 339 157 243 105 265 122 214 68 77 101 292 121 8239 1030.9200000000 132 8239 64 54 1030.0700000000 1032.1000000000 2.0300000000 29 5594 0.5000000000 4 4 1030.6800000000 100.0000000000 54 100 172.6111111111 False False 162 244 80 237 195 95 122 198 130 69 139 250 171 227 184 239 154 201 161 134 222 143 149 167 86 258 253 281 134 181 158 236 161 224 168 115 178 112 83 202 181 217 118 171 250 185 160 146 111 227 141 211 110 190 8240 1078.3300000000 132 8240 83 47 1076.7600000000 1079.5300000000 2.7700000000 46 7052 1.0000000000 1 1 1078.3300000000 100.0000000000 47 100 93.7659574468 False False 109 103 127 94 105 91 152 82 95 125 106 86 74 74 88 53 107 128 96 84 95 69 88 93 93 155 85 106 61 121 88 73 59 104 81 87 79 119 80 51 73 95 103 116 97 84 73 8241 1084.7700000000 132 8241 53 53 1084.2300000000 1086.0800000000 1.8500000000 48 3142 0.9545454545 11 22 1084.8000000000 576.3110336461 53 100 2937.5660377358 False False 2885 1781 5382 2392 2187 5211 3831 1563 2377 1810 4010 1911 1572 4734 3338 5290 1855 1881 3413 3478 2823 2136 2187 3341 2288 2249 2476 2617 1881 4026 2355 2456 2029 2267 5059 5215 5862 2280 2275 2331 2481 2411 1728 2206 4602 3006 3270 3349 2313 2539 2887 1714 4131 8242 1088.5000000000 132 8242 48 46 1087.9500000000 1089.4700000000 1.5200000000 48 4679 0.9333333333 9 15 1088.5000000000 476.4197540658 46 100 1128.0869565217 False False 1069 1648 1676 1743 1618 383 1591 1396 545 797 187 1739 1890 184 576 1355 1574 1651 791 1453 1588 1145 1536 1673 395 1336 1333 1730 1621 185 115 1402 1565 1228 1334 1371 1901 1383 563 667 125 112 1056 779 1691 192 8243 1094.5100000000 132 8243 21 17 1093.6100000000 1095.2400000000 1.6300000000 52 10877 1.0000000000 1 1 1094.5100000000 100.0000000000 17 100 76.4705882352 False False 60 77 137 82 115 64 62 65 95 54 75 60 74 82 74 56 68 8244 1104.2900000000 132 8244 60 55 1103.9300000000 1104.8900000000 0.9600000000 56 4494 6.5000000000 1 2 1104.2800000000 141.7928548375 55 100 827.6727272727 False False 306 207 559 301 383 363 394 4303 543 1849 1524 488 3493 81 3950 304 65 299 360 170 2758 333 284 399 1612 280 107 111 513 380 340 226 194 566 429 208 524 338 1398 334 187 310 348 1339 327 2030 1309 4222 235 167 1544 205 98 1439 486 8245 1131.1100000000 132 8245 55 55 1130.2400000000 1132.0100000000 1.7700000000 70 1864 2.8333333333 2 6 1131.1800000000 527.8871683105 55 100 3350.8909090909 False False 580 174 6355 989 967 8546 4219 3485 579 3432 16529 3077 2792 5876 2774 4386 9165 2089 1577 7712 1700 212 109 941 499 1582 87 2424 1350 869 8846 1500 258 1916 2194 5834 8872 1470 4262 1327 614 1676 1861 2070 509 6841 3545 4477 6015 9808 1270 3005 2527 1056 7470 8246 1146.0200000000 132 8246 51 45 1145.5000000000 1146.5300000000 1.0300000000 72 14436 1.0000000000 1 1 1146.0200000000 100.0000000000 45 100 119.4888888888 False False 89 221 161 116 110 79 137 139 129 106 137 132 134 123 122 137 120 104 145 122 72 120 110 127 105 104 93 171 89 179 116 127 89 86 147 102 155 69 80 122 98 140 94 99 120 8247 1147.2700000000 132 8247 14 12 1146.9200000000 1147.7200000000 0.8000000000 72 4346 1.0000000000 1 1 1147.2700000000 100.0000000000 12 100 169.0000000000 False False 164 250 127 343 97 75 178 128 127 255 100 184 556ea0ef-8989-41ae-8023-7703dac7160c D116201 A116012 101 True False False 1 8248 1162.3500000000 132 8248 55 55 1162.0600000000 1162.6600000000 0.6000000000 78 4722 0.9000000000 7 10 1162.3300000000 195.6604204373 55 100 524.9636363636 False False 351 496 328 522 469 429 376 719 418 527 566 1003 601 368 637 449 344 493 999 368 680 377 368 447 426 910 389 529 380 513 412 524 373 610 403 431 395 638 571 605 416 545 434 975 487 544 950 682 304 289 471 398 460 996 478 8249 1180.0600000000 132 8249 56 55 1179.6900000000 1180.4400000000 0.7500000000 87 7686 1.0000000000 1 1 1180.0600000000 100.0000000000 55 100 504.4181818181 False False 259 1018 488 481 552 676 489 165 502 208 440 545 150 643 194 649 551 627 708 424 178 305 623 586 365 551 603 566 662 526 379 674 513 500 541 768 391 459 773 572 463 723 496 560 629 198 577 144 541 442 424 508 613 604 517 8250 1186.3100000000 132 8250 37 27 1185.0100000000 1187.3300000000 2.3200000000 88 8983 1.0000000000 1 1 1186.3100000000 100.0000000000 27 100 135.3703703703 False False 62 373 70 62 338 305 59 141 89 257 194 74 76 83 65 176 159 154 147 57 62 69 150 152 65 65 151 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 8251 1196.8200000000 132 8251 41 41 1196.2000000000 1197.5200000000 1.3200000000 91 3758 0.6923076923 19 26 1196.7900000000 341.0441848125 41 100 853.6341463414 False False 452 373 872 368 372 989 1750 234 434 445 1256 3535 507 534 314 460 1622 384 1029 385 397 457 1194 578 886 505 1505 2464 944 356 808 293 1793 380 896 266 314 710 1297 2043 598 8252 1204.7400000000 132 8252 12 11 1204.3600000000 1205.3300000000 0.9700000000 95 13956 1.0000000000 1 1 1204.7400000000 100.0000000000 11 100 75.7272727272 False False 73 84 84 69 98 66 77 66 54 88 74 8253 1207.1400000000 132 8253 16 12 1206.5100000000 1207.7000000000 1.1900000000 95 11004 1.0000000000 2 2 1207.5600000000 100.0000000000 12 100 162.6666666666 False False 354 121 127 213 204 240 111 158 144 149 64 67 8254 1222.6000000000 132 8254 15 15 1222.1700000000 1223.0300000000 0.8600000000 103 5785 1.0000000000 2 3 1222.5900000000 110.6950511511 15 100 89.1333333333 False False 63 64 91 96 79 67 124 104 77 91 57 140 114 73 97 8255 1236.0500000000 132 8255 55 55 1235.1600000000 1236.6000000000 1.4400000000 108 7212 1.0000000000 1 1 1236.0500000000 100.0000000000 55 100 362.0727272727 False False 454 156 241 453 330 293 265 279 352 489 331 378 312 332 369 443 261 415 500 323 390 356 355 342 431 482 476 423 223 338 278 453 452 420 337 398 386 453 470 394 374 383 320 366 368 365 405 337 186 212 216 408 447 424 270 8256 1241.5900000000 132 8256 15 11 1241.2600000000 1242.0900000000 0.8300000000 110 3525 0.2000000000 14 15 1241.5500000000 100.0000000000 11 100 123.2727272727 False False 135 131 79 56 216 156 60 87 140 147 149 8257 1248.6200000000 132 8257 49 47 1248.2400000000 1249.2900000000 1.0500000000 113 9157 0.5000000000 2 4 1248.7400000000 276.5020304053 47 100 182.8085106382 False False 83 235 264 210 150 134 94 233 255 194 237 141 218 111 160 70 65 138 64 287 148 369 161 176 179 281 91 331 141 193 141 106 76 306 165 258 83 291 227 304 244 204 108 137 186 117 226 8258 1253.1000000000 132 8258 55 55 1252.4900000000 1254.0200000000 1.5300000000 114 4352 0.9122807017 2 57 1253.0500000000 58424.9524963984 55 100 125064.7818181820 False False 128444 260315 83481 188489 140624 123469 126801 162 218150 130 99952 56580 177 169377 313 168989 118921 126182 93899 141788 1550 154889 235313 162146 209915 67130 223587 129088 156670 181101 161307 151927 241068 137564 93383 176783 117407 44421 176532 142980 216913 160267 168221 56067 222485 663 44418 118 105879 109033 96091 170803 151431 73079 92091 587ce5aa-008a-469c-ab39-82cc4d0ca779 Ethanolamine Alcohol (Amino) M000096 101 no C2H7NO InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 141-43-5 ChEBI:16000 C00189 ethanolamine 3771176a-f95b-494a-8172-e57260ac372c Ethanolamine (3TMS) A128002 101 C11H31NOSi3 5630-81-9 True False False 1 8259 1259.4700000000 132 8259 55 55 1259.1600000000 1259.8800000000 0.7200000000 118 3853 1.0000000000 12 18 1259.4500000000 350.6850907930 55 100 2684.4909090909 False False 2443 2697 2452 2914 2557 2517 2454 2479 2562 2729 2572 3201 2413 2361 2554 2624 2461 2828 3460 2525 2744 2569 2443 2505 3138 3387 2352 2896 2679 2546 2342 2691 2543 3019 2651 2547 2600 3072 2794 2785 2690 2971 2687 3066 2983 2435 2653 2419 2498 2444 2566 2531 2754 3336 2508 8260 1262.6300000000 132 8260 11 11 1262.4200000000 1262.7800000000 0.3600000000 118 2037 0.3333333333 7 9 1262.5600000000 130.5295904334 11 100 227.5454545454 False False 155 291 101 507 231 72 227 128 307 80 404 8261 1273.2200000000 132 8261 31 23 1272.1200000000 1273.9600000000 1.8400000000 121 14521 1.0000000000 1 1 1273.2200000000 100.0000000000 23 100 71.9130434782 False False 80 68 72 54 65 60 65 91 64 60 70 78 73 69 60 117 71 54 101 71 64 86 61 8262 1285.9800000000 132 8262 16 15 1285.5200000000 1286.3600000000 0.8400000000 127 4302 0.3636363636 2 11 1285.9800000000 246.8264441221 15 100 171.4000000000 False False 394 130 182 57 68 207 185 211 87 79 205 224 218 241 83 8263 1289.9400000000 132 8263 51 51 1289.7200000000 1290.6200000000 0.9000000000 128 3946 0.8571428571 6 28 1289.9600000000 1532.8716267320 51 100 3503.9411764705 False False 3525 6787 2701 4394 3729 3260 3135 62 4009 65 3018 3063 3636 4766 2507 3869 3556 3211 73 4431 4915 4277 4481 3243 5249 3987 4134 3911 3863 3944 4941 4509 2659 3708 3067 1856 3589 4064 4474 4231 3185 3177 5572 2405 2727 2522 2638 3422 4008 2984 3162 8264 1296.2600000000 132 8264 47 42 1295.5700000000 1296.9100000000 1.3400000000 130 2005 2.0000000000 1 1 1296.2600000000 100.0000000000 42 100 733.1190476190 False False 490 526 2902 252 248 776 1861 445 238 560 219 3182 120 3382 599 752 390 1233 517 87 421 243 1462 94 437 74 366 683 1337 143 67 154 357 183 555 356 1884 2069 408 262 89 368 8265 1301.9500000000 132 8265 51 49 1301.3800000000 1302.5700000000 1.1900000000 132 4415 6.0000000000 1 1 1301.9500000000 100.0000000000 49 100 460.3469387755 False False 323 706 671 331 361 339 713 411 267 153 444 308 489 263 238 966 113 432 391 626 760 207 399 161 532 407 695 240 533 257 366 434 370 156 283 297 539 298 780 177 492 78 493 660 2702 336 346 165 849 8266 1309.2200000000 132 8266 55 48 1308.6100000000 1309.8100000000 1.2000000000 136 1813 2.3333333333 3 3 1309.2200000000 100.0000000000 48 100 191.6458333333 False False 135 264 203 149 124 177 140 166 216 437 120 165 135 185 355 139 234 176 126 165 506 159 243 216 102 76 207 173 153 113 138 121 358 191 199 85 131 126 430 140 307 117 108 152 139 165 336 197 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 8267 1319.1800000000 132 8267 48 48 1318.8600000000 1319.5500000000 0.6900000000 140 3075 0.9473684210 31 57 1319.2300000000 731.3317533576 48 100 1392.8541666666 False False 373 827 385 1579 1110 1236 1772 1262 1305 1430 1361 1443 1714 1168 1633 1747 471 1572 1470 1745 1974 1539 1365 1916 1457 1264 1347 2138 1420 881 1420 411 2077 749 1787 1688 1771 1320 1937 1493 1535 1720 1316 672 1078 1717 1834 1428 8268 1345.0500000000 132 8268 45 39 1344.6700000000 1345.4600000000 0.7900000000 153 15208 1.0000000000 1 1 1345.0500000000 100.0000000000 39 100 105.6153846153 False False 115 68 109 88 105 74 188 79 115 58 120 151 83 80 65 202 86 136 65 123 74 119 89 119 100 69 161 95 101 91 89 58 185 109 174 62 90 143 81 8269 1350.0300000000 132 8269 48 48 1349.7300000000 1350.3600000000 0.6300000000 154 4231 9.5000000000 1 4 1350.0500000000 1537.9227889324 48 100 4547.5416666666 False False 1840 3767 7076 2216 2746 6970 10212 3094 3448 719 7732 3680 18162 1956 927 17820 2397 3367 4316 8707 762 2663 1921 4942 3359 7367 1848 3035 1796 3266 7004 3328 5160 3291 2057 2989 2584 6940 664 2709 1009 12845 12531 2749 3526 2770 697 3318 8270 1359.0700000000 132 8270 47 33 1358.1900000000 1359.6800000000 1.4900000000 157 7381 1.0000000000 1 1 1359.0700000000 100.0000000000 33 100 78.2424242424 False False 70 73 61 56 66 68 69 67 80 79 108 83 82 89 81 73 68 59 76 77 90 196 82 57 79 65 67 115 68 95 66 55 62 8271 1368.4100000000 132 8271 49 41 1367.8600000000 1369.1900000000 1.3300000000 161 2875 2.0000000000 1 1 1368.4100000000 100.0000000000 41 100 189.8536585365 False False 136 302 139 157 232 272 108 164 321 143 506 129 465 69 59 200 200 158 320 211 182 112 61 120 158 237 137 250 82 76 154 127 162 118 120 480 399 133 90 162 133 8272 1375.0600000000 132 8272 55 48 1373.5600000000 1375.4600000000 1.9000000000 163 9916 1.0000000000 1 1 1375.0600000000 100.0000000000 48 100 764.1041666666 False False 220 652 1846 304 457 1070 1712 311 413 315 997 638 2782 326 236 3386 310 413 606 1322 245 436 354 774 459 1126 328 444 457 477 999 762 1223 454 268 473 424 882 435 306 319 2497 2175 433 365 576 164 506 8273 1384.5500000000 132 8273 8 8 1384.2400000000 1384.7700000000 0.5300000000 168 11166 1.0000000000 1 1 1384.5500000000 100.0000000000 8 100 61.5000000000 False False 55 52 56 72 71 51 59 76 f172da52-dc56-437b-a5e1-871d6803822c NA A141006 101 True False False 1 8274 1390.2400000000 132 8274 48 48 1390.0400000000 1390.4000000000 0.3600000000 171 4958 0.9655172413 3 29 1390.2400000000 1301.5849839758 48 100 4690.1250000000 False False 3328 6253 4363 3446 4178 3568 3452 3289 6035 7891 3422 3895 2618 5714 8732 4028 4936 4502 3328 8102 8222 7562 5782 3048 4070 4141 6078 3334 4655 3252 3076 2644 5552 5572 4657 3182 4434 3376 7751 5552 5095 3277 3197 3411 4288 4735 6120 3983 8275 1400.7200000000 132 8275 7 7 1400.3500000000 1400.9800000000 0.6300000000 178 13508 1.0000000000 1 1 1400.7200000000 100.0000000000 7 100 74.7142857142 False False 60 71 134 73 70 59 56 8276 1405.6500000000 132 8276 51 45 1405.0800000000 1406.1600000000 1.0800000000 180 4932 1.0000000000 3 3 1405.6900000000 100.0000000000 45 100 123.3777777777 False False 82 164 84 112 130 97 141 146 67 63 147 137 154 98 186 134 188 177 142 93 243 73 125 152 162 72 236 138 106 78 95 60 94 117 86 121 61 201 67 115 121 147 95 134 111 011c13a9-2e87-47ba-8bfc-b4b403574ae9 D141181 A141013 101 True False False 1 8277 1411.1000000000 132 8277 48 48 1410.8800000000 1411.2700000000 0.3900000000 182 2886 0.9259259259 3 27 1411.1000000000 2597.1065503257 48 100 7111.5000000000 False False 3921 7140 8946 4807 5628 7432 6985 5494 8225 9347 7401 7510 5952 7691 9468 8021 6270 7192 4940 13729 10025 11396 9452 5434 4723 7920 9859 5710 6218 4933 6780 5422 8824 8503 5808 5647 6881 5722 7388 7349 6614 6229 6311 3227 6834 8212 6844 6988 8278 1418.3800000000 132 8278 28 24 1417.8700000000 1418.7800000000 0.9100000000 187 6689 1.0000000000 1 1 1418.3800000000 100.0000000000 24 100 93.4166666666 False False 70 90 101 156 108 129 54 123 75 68 87 75 73 52 69 64 93 67 121 72 165 161 85 84 8279 1421.0800000000 132 8279 52 48 1420.6600000000 1421.5100000000 0.8500000000 188 3447 0.3000000000 3 10 1421.0700000000 1095.2757191646 48 100 644.8333333333 False False 124 262 164 878 599 603 207 494 883 1830 479 607 289 975 1721 213 219 147 329 265 2123 481 1108 361 434 264 959 170 907 133 821 75 824 710 1012 454 763 274 1575 655 1177 360 213 94 526 868 1821 502 8280 1428.5400000000 132 8280 64 55 1428.1400000000 1429.0500000000 0.9100000000 192 9293 1.0000000000 1 1 1428.5400000000 100.0000000000 55 100 125.9272727272 False False 134 114 143 151 143 167 142 105 153 96 137 107 120 112 93 96 166 110 100 126 154 142 122 148 123 159 133 96 154 106 108 158 142 111 97 103 118 182 138 119 124 108 102 143 108 152 132 94 109 114 130 108 143 114 117 8281 1455.2200000000 132 8281 62 54 1454.3200000000 1455.5400000000 1.2200000000 202 10476 1.0000000000 1 1 1455.2200000000 100.0000000000 54 100 242.3333333333 False False 216 149 353 295 293 304 213 252 290 216 173 82 264 299 326 211 356 217 93 317 344 245 203 260 334 115 200 154 286 270 285 202 193 187 293 251 304 241 182 215 256 325 88 268 271 136 337 303 312 316 259 279 79 174 8282 1461.0900000000 132 8282 46 45 1460.8300000000 1461.8000000000 0.9700000000 206 6001 0.6666666666 2 3 1461.0900000000 481.8936863535 45 100 2358.8222222222 False False 1935 3467 2735 1527 2099 2119 2607 1246 1642 2297 1576 2476 2096 3208 1680 2458 2430 2421 1530 4140 2021 3020 2531 1882 2226 3014 3001 1719 1857 2479 2186 2384 3114 2912 2101 1822 1738 1510 2533 3058 2604 2608 1913 2782 3443 8283 1462.5400000000 132 8283 17 15 1462.1100000000 1462.9200000000 0.8100000000 206 12928 1.0000000000 1 1 1462.5400000000 100.0000000000 15 100 1700.6666666666 False False 1692 2171 1703 1496 1811 2148 1731 2208 1440 1550 1676 1353 1316 2036 1179 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 8284 1475.7300000000 132 8284 49 49 1475.4500000000 1476.3800000000 0.9300000000 211 619 0.8965517241 43 87 1475.7400000000 721.0889434566 49 100 3203.9795918367 False False 1076 2188 1616 2529 2737 2671 1536 1505 2966 9878 2202 93 1879 2012 3971 10726 2574 1350 2069 1352 2025 10826 1991 4634 2991 1863 1892 3994 1809 2455 855 2557 683 9022 4152 2961 1809 2391 1241 9081 2105 6473 2009 2496 1318 2156 3396 8476 2404 8285 1488.6800000000 132 8285 10 9 1488.2600000000 1489.0700000000 0.8100000000 217 4619 0.5714285714 2 7 1488.6900000000 100.0000000000 9 100 86.0000000000 False False 95 124 97 135 64 75 59 68 57 8286 1499.1400000000 132 8286 53 33 1497.9600000000 1500.1200000000 2.1600000000 221 8736 1.0000000000 1 1 1499.1400000000 100.0000000000 33 100 96.7272727272 False False 101 183 76 60 112 66 69 125 129 157 110 100 120 72 105 62 92 83 110 82 116 57 126 110 73 67 95 89 72 72 90 87 124 8287 1500.8500000000 132 8287 10 10 1500.4300000000 1501.2800000000 0.8500000000 221 7481 0.6666666666 1 3 1500.8500000000 156.0251528176 10 100 218.0000000000 False False 222 61 62 184 54 151 435 121 536 354 a4b5fb11-a4b6-4d75-9860-2acf670700b9 Aspartic acid Acid (Amino) M000033 101 L- C4H7NO4 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 56-84-8 ChEBI:17053 C00049 aspartate 04c8aa50-98ba-4f4d-910e-5ce8cce70527 Aspartic acid (3TMS) A152002 101 C13H31NO4Si3 55268-53-6 True False False 1 8288 1508.1000000000 132 8288 49 43 1507.4900000000 1508.5300000000 1.0400000000 226 3608 0.6000000000 14 25 1508.0400000000 241.1172531093 43 100 461.6046511627 False False 568 496 279 651 727 322 371 58 561 307 1025 272 1346 68 217 251 179 75 630 270 383 349 457 95 124 65 579 122 2665 364 163 523 516 281 255 498 1282 899 64 244 833 66 349 8289 1515.3400000000 132 8289 39 31 1514.6100000000 1515.9500000000 1.3400000000 229 12397 1.0000000000 1 1 1515.3400000000 100.0000000000 31 100 83.9032258064 False False 77 86 97 83 88 77 85 118 87 69 69 71 70 93 125 59 79 93 74 63 85 94 86 88 80 92 84 84 91 96 58 8290 1522.0400000000 132 8290 74 54 1520.7500000000 1524.2000000000 3.4500000000 232 7819 2.0000000000 1 1 1522.0400000000 100.0000000000 54 100 245.2037037037 False False 97 317 107 278 156 240 187 77 198 233 288 62 224 98 155 174 254 512 286 105 566 624 146 288 324 121 384 483 204 203 297 482 234 144 288 131 385 286 299 172 263 220 308 220 146 293 71 237 162 114 205 313 411 169 8291 1527.4600000000 132 8291 45 45 1526.9200000000 1528.0100000000 1.0900000000 234 4181 7.5000000000 2 2 1527.4400000000 100.0000000000 45 100 727.4222222222 False False 373 469 279 1042 899 630 418 609 860 1337 645 724 1178 1607 157 182 666 256 1040 799 1116 487 765 446 1021 176 1149 275 789 298 462 1061 1205 658 996 519 1226 917 693 367 387 721 867 1395 568 8292 1537.4100000000 132 8292 63 47 1536.8500000000 1538.1200000000 1.2700000000 240 5128 1.0000000000 1 1 1537.4100000000 100.0000000000 47 100 116.4468085106 False False 206 416 176 90 103 81 101 111 93 103 116 117 134 74 134 122 115 104 103 120 90 77 118 71 120 124 139 79 110 76 203 96 57 77 108 79 89 87 126 97 116 134 238 98 91 79 75 eb7383e2-8025-4347-a7fa-758a2bed3e16 Threonic acid Acid (Hydroxy) M000078 101 L- C4H8O5 InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1 7306-96-9 ChEBI:15908 C01620 threonate 37ec4174-f358-4860-9d99-98104be33a70 Threonic acid (4TMS) A156001 101 C16H40O5Si4 38191-88-7 True False False 1 8293 1543.1400000000 132 8293 49 49 1542.8700000000 1543.4200000000 0.5500000000 244 4987 0.9743589743 35 39 1543.1900000000 142.0910146584 49 100 425.0612244897 False False 420 678 445 388 377 431 366 508 79 391 566 362 431 341 447 534 418 679 446 362 360 691 406 418 493 290 300 565 419 378 326 289 340 564 381 327 315 366 313 993 502 404 350 359 450 384 344 477 355 19b5ec6a-0881-47a0-8f72-d76dd8efd861 D155405 A155014 101 True False False 1 8294 1552.6200000000 132 8294 51 48 1552.0500000000 1552.9200000000 0.8700000000 248 3964 0.6363636363 15 22 1552.6700000000 148.8592972153 48 100 353.2500000000 False False 394 814 472 331 405 285 412 378 283 301 404 382 343 276 166 419 665 424 467 418 305 419 312 358 310 433 244 448 280 333 298 399 226 180 273 372 282 340 249 468 178 395 400 399 329 280 202 205 8295 1570.4600000000 132 8295 48 48 1570.1700000000 1570.8900000000 0.7200000000 256 83 40.0000000000 1 1 1570.4600000000 100.0000000000 48 100 909.7291666666 False False 455 1022 675 746 634 819 1030 1197 663 692 655 881 1185 827 912 1774 627 1944 1468 1119 941 1636 851 789 1020 1026 716 1921 812 720 803 664 721 663 828 966 823 963 672 1123 602 759 836 469 797 873 677 671 8296 1583.5600000000 132 8296 31 29 1582.7900000000 1584.0100000000 1.2200000000 262 2559 3.6666666666 5 6 1583.4800000000 131.1978067196 29 100 435.7241379310 False False 419 829 415 635 625 144 114 234 480 699 941 609 531 66 632 669 80 429 155 645 132 198 424 217 803 418 694 328 71 8297 1599.3800000000 132 8297 48 48 1598.9600000000 1599.7600000000 0.8000000000 272 3903 0.8750000000 9 16 1599.4100000000 266.3051369714 48 100 824.0416666666 False False 617 825 1118 898 817 769 538 675 1044 967 892 757 478 878 1164 638 662 768 618 616 910 871 1004 932 651 714 805 668 1258 705 815 675 583 922 1376 801 1094 662 1200 850 710 969 624 455 737 884 1259 681 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 8298 1612.2600000000 132 8298 48 48 1611.9600000000 1612.6900000000 0.7300000000 276 342 0.8461538461 22 52 1612.2600000000 614.2810944711 48 100 1629.1458333333 False False 339 935 1994 1317 743 2175 2439 1529 1242 1287 2030 1663 3782 1161 1159 3741 1099 907 690 2130 2452 1009 1977 1775 1020 1730 2035 1024 719 470 2170 622 5229 1908 893 1615 1360 1421 805 1004 1833 3216 2866 424 1391 2475 1101 1293 8299 1616.5000000000 132 8299 46 42 1615.8800000000 1617.0500000000 1.1700000000 277 14085 1.0000000000 1 1 1616.5000000000 100.0000000000 42 100 132.8095238095 False False 151 182 156 140 158 104 117 68 97 90 156 131 161 138 169 162 133 166 127 139 134 147 115 142 96 175 161 125 122 210 142 140 110 133 74 169 143 78 84 124 109 100 8300 1620.3600000000 132 8300 26 20 1619.8700000000 1620.9700000000 1.1000000000 278 1840 0.2500000000 12 20 1620.3200000000 161.0006808366 20 100 101.9000000000 False False 69 88 131 121 110 64 115 165 77 106 200 60 77 90 112 84 118 66 80 105 8301 1629.6000000000 132 8301 26 19 1628.7900000000 1630.6200000000 1.8300000000 283 8795 1.0000000000 1 1 1629.6000000000 100.0000000000 19 100 103.5263157894 False False 138 51 110 121 57 73 166 151 147 62 85 75 70 171 62 85 141 139 63 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 8302 1644.8200000000 132 8302 48 48 1644.5200000000 1645.0100000000 0.4900000000 289 827 0.7111111111 22 45 1644.8600000000 243.5987254842 48 100 810.7500000000 False False 998 1289 822 625 975 783 1207 722 517 344 944 863 1018 467 248 1013 1298 1264 1217 1606 393 858 481 930 684 1248 481 918 544 1131 965 911 326 279 564 1024 585 1194 313 1033 133 990 971 958 1478 577 224 503 8303 1652.6200000000 132 8303 69 55 1651.9500000000 1653.1700000000 1.2200000000 292 11275 1.0000000000 1 1 1652.6200000000 100.0000000000 55 100 127.1272727272 False False 102 146 154 121 160 149 140 91 157 102 135 128 111 124 61 138 116 99 161 142 91 103 153 103 176 117 131 252 107 152 136 134 127 120 157 108 128 97 203 138 100 78 174 120 101 102 140 119 132 92 79 122 96 128 139 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 8304 1664.9800000000 132 8304 48 48 1664.5600000000 1665.4100000000 0.8500000000 296 2415 0.8000000000 2 60 1665.0100000000 8127.1313621726 48 100 21123.6458333333 False False 5640 10770 41895 23324 15968 28400 17135 17231 16798 20138 24049 18494 30847 21308 26538 29686 11756 13592 11481 20339 31189 15024 35421 36786 16833 15201 31264 8362 11736 6752 36796 5502 44699 30634 19336 21889 24461 17385 17297 15924 20644 30278 24549 2913 18775 33099 24519 11278 8305 1681.2700000000 132 8305 51 45 1680.5700000000 1681.6400000000 1.0700000000 304 13634 1.0000000000 1 1 1681.2700000000 100.0000000000 45 100 114.2666666666 False False 104 287 141 122 92 104 104 164 76 107 108 106 138 144 153 133 108 143 115 97 118 124 90 59 97 110 113 93 111 133 66 76 110 103 69 142 117 116 120 101 142 95 104 78 109 8306 1690.5600000000 132 8306 21 18 1690.2700000000 1691.2700000000 1.0000000000 309 14952 1.0000000000 1 1 1690.5600000000 100.0000000000 18 100 73.4444444444 False False 73 70 92 105 74 62 52 68 81 69 65 72 67 91 57 54 67 103 8307 1698.7600000000 132 8307 31 27 1697.7900000000 1699.3500000000 1.5600000000 315 3202 0.5000000000 3 6 1698.6500000000 151.7327353326 27 100 85.0370370370 False False 89 162 116 86 52 80 79 105 133 76 93 63 67 65 62 75 116 84 91 85 60 63 53 79 80 87 95 8308 1702.3000000000 132 8308 22 18 1701.8100000000 1702.8800000000 1.0700000000 316 3576 0.2307692307 10 13 1702.3300000000 114.8089599179 18 100 121.3333333333 False False 114 141 103 84 84 87 98 131 115 162 117 154 165 74 158 113 85 199 8309 1707.7500000000 132 8309 53 53 1707.5800000000 1707.9800000000 0.4000000000 319 3477 52.0000000000 1 1 1707.7500000000 100.0000000000 53 100 1159.5849056603 False False 1279 1439 1158 1376 1185 1147 1008 754 1003 814 1003 1272 597 1187 1359 1281 1265 1335 1362 907 1344 1343 1124 630 1191 1346 1369 1418 1152 1115 1170 1390 1058 1247 903 1332 1224 1091 1228 1271 1360 832 1094 1299 810 1052 1370 1142 1084 1211 1279 1190 1058 8310 1716.0200000000 132 8310 20 19 1715.3300000000 1716.4900000000 1.1600000000 322 9586 1.0000000000 1 1 1716.0200000000 100.0000000000 19 100 73.5263157894 False False 78 56 94 57 73 87 79 65 63 71 79 57 109 85 73 60 65 93 53 8311 1720.4500000000 132 8311 51 45 1719.8500000000 1721.0600000000 1.2100000000 324 3114 2.1666666666 5 6 1720.4600000000 221.5544049611 45 100 151.2666666666 False False 170 95 188 134 165 153 155 236 161 204 194 117 135 77 88 164 180 159 337 117 95 329 207 124 169 297 114 177 155 159 165 82 149 126 194 72 136 77 84 109 52 195 129 65 117 8312 1725.3700000000 132 8312 43 32 1724.8500000000 1726.0500000000 1.2000000000 327 1321 0.1612903225 13 31 1725.2700000000 175.3705143641 32 100 104.3125000000 False False 98 250 128 74 101 74 88 87 102 110 66 82 167 132 156 88 80 177 57 96 106 132 101 84 96 99 105 63 100 97 72 70 8313 1737.0400000000 132 8313 50 45 1736.5500000000 1737.4500000000 0.9000000000 331 2599 1.0000000000 2 3 1736.8700000000 100.0000000000 45 100 126.9111111111 False False 138 314 187 126 131 114 112 122 124 161 131 128 78 136 119 154 173 128 158 92 162 115 123 136 137 91 116 111 156 115 86 122 118 122 104 110 123 76 118 141 128 78 116 78 103 8314 1745.2700000000 132 8314 53 48 1743.7200000000 1745.7900000000 2.0700000000 333 14387 1.0000000000 1 1 1745.2700000000 100.0000000000 48 100 258.0833333333 False False 233 410 228 285 278 266 256 402 284 95 347 347 167 164 209 126 212 340 244 607 114 176 245 454 362 165 246 379 244 310 281 223 197 428 175 280 248 287 212 207 195 164 255 109 279 229 204 220 8315 1753.2200000000 132 8315 51 46 1752.6900000000 1753.9500000000 1.2600000000 335 2632 1.0000000000 1 1 1753.2200000000 100.0000000000 46 100 119.9130434782 False False 179 279 172 77 80 90 96 142 144 183 103 97 58 94 159 74 259 82 77 374 179 85 109 116 73 52 116 105 71 117 161 146 79 59 71 74 183 106 114 71 104 142 67 93 110 94 8316 1756.6700000000 132 8316 45 44 1756.0800000000 1756.9900000000 0.9100000000 337 4758 0.1538461538 4 13 1756.7600000000 592.2640598019 44 100 365.1818181818 False False 609 540 541 343 303 279 560 565 90 474 478 415 186 386 712 574 454 117 345 220 370 367 380 237 644 262 462 342 717 123 184 305 368 174 483 133 417 64 340 317 319 362 290 217 8317 1765.3600000000 132 8317 54 48 1764.6700000000 1766.0800000000 1.4100000000 339 3704 1.5000000000 2 2 1765.3800000000 100.0000000000 48 100 291.5833333333 False False 100 159 171 397 169 414 171 174 296 320 304 272 293 291 710 267 147 148 162 211 455 154 497 456 205 185 514 109 220 83 515 124 645 451 324 265 483 208 378 184 279 329 239 79 285 525 445 184 8318 1774.9900000000 132 8318 35 29 1774.1900000000 1775.6700000000 1.4800000000 340 11559 1.0000000000 1 1 1774.9900000000 100.0000000000 29 100 81.8965517241 False False 78 62 77 70 61 89 133 103 67 101 100 59 90 64 71 114 70 80 96 100 100 75 66 102 61 65 77 67 77 8319 1789.4600000000 132 8319 51 48 1789.0400000000 1789.8900000000 0.8500000000 345 2716 2.0000000000 2 2 1789.4300000000 100.0000000000 48 100 192.5833333333 False False 113 170 127 187 161 247 203 201 140 206 204 229 247 177 245 236 112 192 210 152 256 233 217 190 207 167 225 214 190 109 177 117 267 204 224 171 231 178 212 255 222 190 200 85 164 215 171 194 8f5d336a-442d-434a-9fb0-e400ff74e343 Citric acid Acid (Tricarboxylic) M000069 101 no C6H8O7 InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) 77-92-9 ChEBI:30769 C00158 citrate 5cb91881-3359-4fbb-a8e4-dd2f007f01ba Citric acid (4TMS) A182004 101 C18H40O7Si4 True False False 1 8320 1802.4900000000 132 8320 46 46 1802.0800000000 1802.9500000000 0.8700000000 347 2940 0.8550724637 39 69 1802.5500000000 560.8463302987 46 100 4580.3043478260 False False 2809 3700 5324 5417 3185 3749 6808 8415 4800 4716 2852 5235 9240 3251 6411 2446 2633 3095 9613 3828 6648 5906 2539 3837 5862 3581 4259 2379 3365 1555 8288 4522 3472 3306 4425 2554 8326 3307 4730 2834 3449 4373 4081 5894 6451 3224 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 8321 1811.6000000000 132 8321 48 48 1811.3300000000 1812.3700000000 1.0400000000 348 162 0.9237288135 42 118 1811.6000000000 1415.1212319341 48 100 11103.7708333333 False False 10809 10577 10934 9904 10592 9972 10598 10856 11446 14022 10944 9962 10695 10444 16045 10746 10877 10992 10736 10898 14247 11130 11751 10794 10116 10219 10834 10874 10016 10377 10042 10873 13465 10922 10642 10636 10462 11020 13583 10801 12121 9718 10806 10613 10800 11044 12419 10607 8322 1815.5900000000 132 8322 41 41 1813.7800000000 1817.0100000000 3.2300000000 348 163 0.8461538461 20 39 1815.5500000000 943.3480354632 41 100 6776.7317073170 False False 8201 1126 7984 6979 6966 6677 8577 9282 8226 6884 8935 3583 10250 8474 10352 9857 10003 9438 8148 7354 8476 4351 9874 1725 8085 6537 8378 121 4220 3328 8275 3148 8444 7844 54 6939 8549 8605 8337 5175 85 8323 1839.8600000000 132 8323 48 48 1839.4600000000 1840.3700000000 0.9100000000 358 1933 16.0000000000 1 1 1839.8600000000 100.0000000000 48 100 1185.6875000000 False False 968 2049 1382 951 1275 1441 1298 1386 418 855 1765 1402 1510 1228 933 1316 1330 1409 1323 775 866 1461 1087 2189 1001 1126 1187 1575 951 1266 1173 759 864 1047 1032 1494 1349 999 587 1359 597 1241 1493 359 1439 1537 841 1020 8324 1843.9600000000 132 8324 50 46 1843.0300000000 1844.6400000000 1.6100000000 360 8411 1.0000000000 1 1 1843.9600000000 100.0000000000 46 100 141.8913043478 False False 71 64 78 78 199 97 278 96 236 161 85 158 103 284 73 85 110 144 121 109 959 67 90 96 95 82 121 79 99 122 132 89 78 76 99 113 387 168 242 72 82 104 156 80 129 80 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 8325 1848.6200000000 132 8325 51 48 1848.2600000000 1849.0700000000 0.8100000000 362 2151 0.8630136986 60 73 1848.4500000000 180.5384893899 48 100 548.4166666666 False False 837 1878 802 280 274 346 237 403 235 732 260 181 550 560 550 433 3601 680 289 338 867 360 320 438 315 295 481 619 138 779 269 695 870 312 366 419 337 247 773 376 490 487 260 576 330 479 532 428 8326 1854.6600000000 132 8326 49 48 1854.1600000000 1854.9700000000 0.8100000000 365 2290 4.0000000000 2 2 1854.6400000000 100.0000000000 48 100 342.1666666666 False False 328 632 347 437 415 372 408 445 215 134 492 370 422 314 192 514 117 482 447 116 161 535 336 390 373 403 298 394 366 303 462 358 134 400 294 437 311 412 102 450 119 398 493 304 346 285 163 198 8327 1857.3700000000 132 8327 13 12 1857.0400000000 1857.7100000000 0.6700000000 365 11939 1.0000000000 1 1 1857.3700000000 100.0000000000 12 100 142.7500000000 False False 125 142 141 173 89 115 232 152 171 142 144 87 8328 1866.3000000000 132 8328 42 28 1865.4600000000 1867.4100000000 1.9500000000 370 13277 1.0000000000 1 1 1866.3000000000 100.0000000000 28 100 80.3928571428 False False 59 67 120 56 65 78 101 76 89 83 60 51 71 92 84 111 75 126 61 92 64 56 85 69 69 72 108 111 8329 1874.6600000000 132 8329 49 49 1874.3000000000 1875.1000000000 0.8000000000 372 767 8.0000000000 1 1 1874.6600000000 100.0000000000 49 100 537.3469387755 False False 880 1691 924 350 304 339 342 503 158 393 291 247 447 384 394 456 2677 1550 391 374 629 362 410 676 342 326 416 1176 227 719 304 720 539 324 323 449 345 350 515 382 64 357 471 282 802 407 458 493 367 8330 1882.8600000000 132 8330 7 7 1882.3400000000 1883.2400000000 0.9000000000 373 4114 1.0000000000 1 1 1882.8600000000 100.0000000000 7 100 70.0000000000 False False 80 77 62 68 75 73 55 8331 1895.5000000000 132 8331 19 19 1894.8400000000 1896.0400000000 1.2000000000 380 578 0.2272727272 13 22 1895.5000000000 190.6156607523 19 100 108.8421052631 False False 117 200 98 74 69 63 314 191 53 54 57 52 200 74 105 93 62 78 114 8332 1900.3200000000 132 8332 82 51 1899.3900000000 1902.0700000000 2.6800000000 382 7625 1.0000000000 1 1 1900.3200000000 100.0000000000 51 100 84.8039215686 False False 87 135 66 100 78 69 63 93 77 71 57 102 63 79 68 66 74 95 58 73 67 109 127 108 101 74 93 94 123 79 91 102 91 106 87 84 93 97 100 118 81 109 77 63 53 87 52 70 104 54 57 8333 1907.8400000000 132 8333 22 22 1907.3200000000 1908.4300000000 1.1100000000 385 6811 1.0000000000 2 2 1907.7300000000 100.0000000000 22 100 137.5909090909 False False 219 479 280 55 54 80 70 58 64 94 459 77 86 78 80 59 108 271 70 92 137 57 8334 1912.8000000000 132 8334 50 42 1912.2600000000 1914.3300000000 2.0700000000 386 12757 1.0000000000 1 1 1912.8000000000 100.0000000000 42 100 142.2619047619 False False 69 129 139 146 229 159 157 153 159 99 145 144 172 239 222 142 121 150 122 223 103 146 82 189 103 216 122 150 146 115 73 129 62 136 172 86 153 170 130 188 103 82 8335 1916.1200000000 132 8335 9 9 1915.8200000000 1916.4900000000 0.6700000000 387 14052 1.0000000000 1 1 1916.1200000000 100.0000000000 9 100 569.6666666666 False False 1053 308 716 63 125 926 1019 106 811 8336 1929.5000000000 132 8336 67 48 1928.1700000000 1930.5600000000 2.3900000000 391 15064 1.0000000000 1 1 1929.5000000000 100.0000000000 48 100 197.0833333333 False False 145 284 151 188 214 159 191 153 148 224 224 170 232 223 186 165 162 184 115 358 209 213 240 293 211 175 190 205 204 199 209 86 239 161 223 160 249 156 181 200 189 249 296 69 168 253 177 180 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 8337 1939.8600000000 132 8337 48 48 1939.3100000000 1940.4400000000 1.1300000000 397 1378 0.7956204379 53 137 1939.9200000000 1499.6372931009 48 100 7508.0000000000 False False 9236 12499 7218 5897 7488 7217 9529 11074 3870 2742 8191 7304 10132 5593 2293 13379 6778 12016 11892 14291 2554 12819 4311 8532 9326 11494 4821 11989 5852 8050 5833 7715 2309 5216 6152 10575 5593 10194 1984 11815 1767 7160 7807 7431 8104 4608 1653 6081 8338 1943.4300000000 132 8338 7 7 1942.9400000000 1943.6000000000 0.6600000000 398 7125 1.0000000000 1 1 1943.4300000000 100.0000000000 7 100 130.1428571428 False False 88 109 119 119 165 200 111 8339 1946.1000000000 132 8339 24 23 1945.6900000000 1946.4600000000 0.7700000000 399 394 0.2978723404 13 47 1946.0800000000 877.6818769493 23 100 418.4782608695 False False 1036 2398 557 73 153 203 58 103 82 891 73 195 330 112 159 780 69 910 168 144 140 870 121 8340 1961.7300000000 132 8340 52 35 1960.5200000000 1962.4200000000 1.9000000000 403 4819 0.6000000000 1 5 1961.7800000000 155.6833202227 35 100 92.7142857142 False False 113 236 175 70 87 95 101 69 95 76 96 70 52 153 77 86 72 97 93 77 59 102 84 91 60 130 72 80 110 79 75 61 100 83 69 8341 1977.0900000000 132 8341 53 48 1976.5000000000 1977.6200000000 1.1200000000 407 147 15.5000000000 1 2 1977.1600000000 102.9810923700 48 100 258.1041666666 False False 182 407 255 248 261 291 280 261 194 320 296 235 295 252 304 359 196 277 256 130 307 339 310 332 240 250 336 266 229 183 231 171 275 227 271 256 276 205 262 309 176 247 274 229 216 305 209 159 8342 1986.7000000000 132 8342 50 41 1985.8700000000 1987.2200000000 1.3500000000 411 699 1.6666666666 2 3 1986.7000000000 104.8661405511 41 100 166.1463414634 False False 195 386 191 112 152 126 193 177 63 145 105 199 98 274 118 286 257 261 62 227 174 157 240 143 248 113 166 123 195 98 124 168 103 154 217 117 145 154 153 109 84 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 8343 1997.3200000000 132 8343 46 46 1996.9700000000 1997.8100000000 0.8400000000 413 453 0.8606557377 46 122 1997.3900000000 612.1533603154 46 100 2656.0869565217 False False 4292 6148 1824 2187 2302 2832 3226 1113 2194 3441 2424 2646 2002 2452 2934 5408 3243 2569 2585 4241 2362 3462 1650 2835 2113 3675 2517 2762 2087 2475 2321 1524 2035 2302 2126 2211 2285 3046 1210 2316 3109 3952 2425 1959 1729 1629 ba71c79b-c9b1-451a-a5be-b480b5cc7d0c Palmitic acid Acid (Fatty acid trimethylsilyl ester) M000483 101 n- C16H32O2 InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) 57-10-3 CHEBI:15756 C00249 palmitic acid e8976ad5-04d7-4c42-8897-efcb2ca0a171 Hexadecanoic acid (1TMS) A205001 101 C19H40O2Si True False False 1 8344 2044.2300000000 132 8344 55 55 2043.9700000000 2044.5000000000 0.5300000000 429 3725 0.4666666666 3 15 2044.2300000000 4507.0083762213 55 100 3126.8363636363 False False 2615 2568 2931 3234 2900 2734 2930 2640 2694 3509 2836 3359 2543 2725 2752 2716 3106 2833 3951 3089 3544 2374 2684 2666 2868 3418 2878 13187 2853 2929 2884 3039 2792 3012 2760 2753 2811 3202 3020 3073 2660 2909 3058 3388 2495 3876 3472 2555 2643 2782 2724 3313 2738 3113 2838 8345 2061.7000000000 132 8345 41 33 2060.9800000000 2062.4600000000 1.4800000000 435 4776 1.0000000000 1 1 2061.7000000000 100.0000000000 33 100 177.2121212121 False False 207 89 184 138 70 158 231 62 371 186 214 95 306 339 105 233 375 108 278 69 95 74 378 162 171 220 126 178 73 80 176 192 105 8346 2070.7600000000 132 8346 48 48 2070.4600000000 2071.1300000000 0.6700000000 438 2804 0.8369565217 45 92 2070.8100000000 320.5320414929 48 100 725.4166666666 False False 625 1211 694 775 743 701 854 714 614 638 778 674 840 752 546 1005 797 874 795 912 531 874 782 934 567 750 786 853 790 527 738 704 453 602 729 818 687 723 529 987 374 723 760 582 745 587 449 694 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 8347 2078.5100000000 132 8347 48 48 2077.8000000000 2078.9500000000 1.1500000000 441 3994 0.8066298342 44 181 2078.5000000000 2224.3569909228 48 100 8349.7916666666 False False 4706 9815 4589 8183 8267 8024 10697 9517 7942 7250 8046 9166 10874 9341 6364 11396 4521 10553 10612 11500 6840 10636 8107 9843 10814 9644 8760 12943 8303 6107 8212 4421 6258 7248 9575 9868 9250 8887 6399 11178 4667 8740 8168 4408 8173 8137 5290 8551 8348 2089.3900000000 132 8348 52 48 2088.6200000000 2090.1000000000 1.4800000000 445 857 2.0000000000 1 1 2089.3900000000 100.0000000000 48 100 282.3750000000 False False 485 1013 331 380 241 340 316 266 251 233 355 230 267 269 182 257 660 258 270 189 278 252 236 307 256 214 267 307 189 282 371 310 217 171 190 232 225 200 202 266 127 214 310 306 224 232 189 187 8349 2130.2500000000 132 8349 48 48 2129.8000000000 2130.6000000000 0.8000000000 456 2655 15.0000000000 1 1 2130.2500000000 100.0000000000 48 100 285.6875000000 False False 325 291 306 265 287 294 310 312 276 311 300 256 334 271 251 318 358 304 323 338 276 334 278 242 242 302 296 299 326 209 280 312 223 254 309 290 288 329 277 308 185 288 248 256 285 287 213 247 8350 2136.7300000000 132 8350 48 48 2136.2400000000 2137.2500000000 1.0100000000 457 1624 0.9180327868 35 61 2136.8000000000 300.0941810854 48 100 14107.0416666667 False False 15133 9598 14614 15045 14148 14681 14567 14260 14249 14323 14293 16022 14127 14871 16004 12808 12873 14458 14251 12610 14767 13582 15040 12653 14116 13252 13888 13355 14883 13425 14786 15318 13456 14356 14878 14723 14853 14028 14377 12620 9963 13998 14357 13629 15840 14714 14875 14471 8351 2151.1500000000 132 8351 75 47 2150.1100000000 2152.1900000000 2.0800000000 462 15280 1.0000000000 1 1 2151.1500000000 100.0000000000 47 100 130.6382978723 False False 112 277 169 147 103 103 127 101 117 97 136 151 91 95 165 123 224 143 177 89 174 110 214 141 142 135 178 134 108 105 178 78 103 135 129 140 85 98 149 69 134 81 124 110 134 97 108 8352 2165.2800000000 132 8352 34 27 2164.5100000000 2166.1500000000 1.6400000000 466 5720 1.0000000000 1 1 2165.2800000000 100.0000000000 27 100 73.5185185185 False False 67 79 89 87 66 82 56 81 65 70 66 82 81 68 75 63 85 62 103 69 65 52 64 53 112 74 69 8353 2199.8500000000 132 8353 75 52 2199.0400000000 2200.6400000000 1.6000000000 475 7332 1.0000000000 1 1 2199.8500000000 100.0000000000 52 100 92.4807692307 False False 74 102 72 112 103 65 89 94 78 86 90 94 103 74 90 107 86 111 93 74 108 92 93 110 94 95 124 79 62 92 101 114 113 102 85 99 93 109 70 91 84 88 74 96 82 105 93 98 83 115 90 78 8354 2216.2600000000 132 8354 61 48 2214.9100000000 2217.4000000000 2.4900000000 477 5925 0.5000000000 2 4 2216.3500000000 219.5849819531 48 100 138.4375000000 False False 172 271 149 136 147 132 143 114 119 150 140 143 171 125 109 186 254 177 157 176 84 200 165 93 148 131 173 137 91 126 165 130 133 115 107 131 75 116 169 65 71 134 105 105 161 134 81 129 8355 2223.2200000000 132 8355 38 30 2222.2400000000 2224.3700000000 2.1300000000 478 9864 1.0000000000 1 1 2223.2200000000 100.0000000000 30 100 77.3000000000 False False 78 93 68 65 88 76 67 104 66 59 98 80 96 112 83 94 82 69 65 86 70 70 52 84 59 72 85 77 62 59 cd7993ea-ad14-452a-a907-33376cc98790 Stearic acid Acid (Fatty acid trimethylsilyl ester) M000485 101 n- C18H36O2 InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) 57-11-4 ChEBI:28842 C01530 stearic acid f634c736-39e8-4323-8155-fa3cc26ac9e3 Octadecanoic acid (1TMS) A225002 101 C21H44O2Si True False False 1 8356 2241.1800000000 132 8356 54 54 2240.4500000000 2241.5300000000 1.0800000000 483 3269 1.0000000000 3 11 2240.9800000000 1112.5849302477 54 100 6169.3333333333 False False 4857 5030 6295 6395 5021 6211 4700 5070 6024 7489 8366 4914 5260 6458 4993 5757 7556 7474 6471 6891 4346 4896 6528 5386 6409 5066 12089 5383 6257 5865 5834 4985 7472 6707 5706 5291 6759 5993 7816 5070 5630 5118 8604 5705 6197 8551 4920 6392 6730 6123 5931 5796 5771 6586 8357 2256.3400000000 132 8357 51 37 2255.2800000000 2257.4200000000 2.1400000000 488 8100 0.6666666666 2 3 2256.0000000000 129.9170686604 37 100 78.8648648648 False False 86 132 63 68 74 88 79 78 72 91 74 111 92 71 92 104 60 74 63 78 76 77 61 82 80 86 81 74 67 70 60 57 80 73 94 87 63 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 8358 2278.1400000000 132 8358 49 49 2277.5000000000 2278.6000000000 1.1000000000 492 1494 0.8173913043 37 115 2278.2100000000 1772.8692587087 49 100 10472.7346938776 False False 9379 10066 11394 10592 10631 10386 12304 11511 10006 10960 11244 10963 11256 11346 9500 11280 11115 11271 11869 10504 10255 12350 11588 12515 10063 11498 11182 12126 10937 8498 11968 9259 8776 11004 11075 10977 10727 10840 9572 11845 6989 74 11128 11027 8178 10980 10445 9060 10651 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 8359 2283.7500000000 132 8359 47 47 2283.0400000000 2284.3900000000 1.3500000000 493 2494 0.6338028169 48 71 2283.7700000000 297.4289726933 47 100 892.4042553191 False False 745 696 871 941 905 991 903 751 880 918 966 905 782 695 1194 835 1173 1076 1398 737 984 901 1071 720 1012 919 1049 937 577 973 713 721 913 851 1008 910 871 644 1216 494 906 938 618 1004 1030 797 804 8360 2293.6700000000 132 8360 51 41 2292.8100000000 2294.7600000000 1.9500000000 499 5243 1.0000000000 1 1 2293.6700000000 100.0000000000 41 100 108.8292682926 False False 90 151 76 103 81 100 130 98 108 112 108 149 117 113 108 159 159 61 128 97 128 107 132 113 148 71 84 80 121 111 112 112 77 77 162 69 115 101 69 126 99 8361 2326.4500000000 132 8361 45 40 2325.8100000000 2327.1900000000 1.3800000000 505 1 0.2857142857 5 35 2326.5300000000 388.2085286523 40 100 202.4500000000 False False 208 191 93 227 76 581 392 229 137 634 75 318 282 83 110 379 79 99 77 146 146 134 480 81 252 225 134 544 97 107 72 84 84 62 136 239 89 167 466 83 8362 2342.6600000000 132 8362 14 14 2342.3600000000 2342.8600000000 0.5000000000 512 8132 1.0000000000 1 1 2342.6600000000 100.0000000000 14 100 67.9285714285 False False 68 70 62 60 65 75 64 67 71 85 58 69 76 61 bdba1211-1afe-4cf4-8ed6-509bff3a2b57 NA A237001 101 True False False 1 8363 2351.9600000000 132 8363 48 48 2351.5800000000 2352.4300000000 0.8500000000 514 3635 0.7884615384 40 52 2352.0200000000 198.5252059196 48 100 528.3541666666 False False 884 1763 1475 313 503 332 470 473 472 392 636 361 404 378 248 469 1426 415 473 563 467 578 461 674 342 434 473 557 318 763 358 712 439 291 358 383 429 355 446 495 272 565 419 821 347 530 334 290 8364 2400.8600000000 132 8364 50 36 2400.0000000000 2401.7100000000 1.7100000000 525 3532 0.6666666666 1 3 2400.8000000000 100.0000000000 36 100 97.5000000000 False False 143 85 78 91 83 99 113 90 87 128 79 127 73 210 116 105 113 88 104 82 112 121 64 99 114 79 74 96 58 86 93 79 100 69 97 75 8365 2450.5300000000 132 8365 55 46 2449.8200000000 2451.5800000000 1.7600000000 537 11823 1.0000000000 1 1 2450.5300000000 100.0000000000 46 100 99.8043478260 False False 70 127 136 59 71 167 53 125 105 166 112 102 84 134 165 63 54 87 56 120 112 216 69 77 52 97 88 122 60 61 206 91 62 80 114 77 61 75 90 102 113 159 65 154 65 67 8366 2545.2300000000 132 8366 59 43 2543.9500000000 2546.4800000000 2.5300000000 554 13027 1.0000000000 1 1 2545.2300000000 100.0000000000 43 100 87.0930232558 False False 134 88 56 99 84 104 74 70 98 72 67 92 69 84 116 84 80 133 90 80 82 79 114 59 83 64 94 83 110 82 123 64 84 65 91 83 67 88 100 76 114 73 93 8367 2564.7000000000 132 8367 42 33 2563.6800000000 2565.2500000000 1.5700000000 559 5832 1.0000000000 1 1 2564.7000000000 100.0000000000 33 100 79.1818181818 False False 90 102 90 92 61 66 99 72 88 72 59 71 97 73 64 76 70 82 60 64 81 97 57 101 92 91 64 90 95 56 96 76 69 8368 2577.2600000000 132 8368 12 12 2577.0500000000 2577.3800000000 0.3300000000 561 2090 0.7500000000 2 8 2577.3200000000 107.9134994490 12 100 90.0833333333 False False 116 80 92 135 95 85 84 117 64 70 79 64 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 8369 2616.6400000000 132 8369 48 48 2615.9800000000 2617.0900000000 1.1100000000 569 1103 0.9310344827 50 87 2616.6300000000 903.6782351933 48 100 6559.6458333333 False False 6641 5781 6516 6022 6665 6572 6119 6521 7436 7691 5856 59 7075 6483 6727 8930 6293 6372 6477 6143 6422 7619 6540 7323 6281 5867 6164 7107 6631 7718 6140 6508 6750 8131 7404 5745 6362 5950 6370 7929 6112 5952 6609 6501 6824 6529 8531 6465 8370 2620.0400000000 132 8370 25 23 2619.0800000000 2620.8700000000 1.7900000000 569 1184 9.0000000000 1 1 2620.0400000000 100.0000000000 23 100 3778.2608695652 False False 916 4435 2514 5762 4327 3720 3057 7718 824 5752 3863 5067 2274 6736 4633 933 809 5850 2950 2502 2178 7442 2638 8371 2621.6600000000 132 8371 18 18 2621.3400000000 2622.6600000000 1.3200000000 569 1290 4.0000000000 1 1 2621.6600000000 100.0000000000 18 100 4299.8333333333 False False 4227 3844 4353 5016 4613 599 5198 4951 4952 4917 5613 2715 4075 4826 4207 4057 4065 5169 8372 2657.3000000000 132 8372 54 45 2656.6100000000 2657.7700000000 1.1600000000 580 3411 1.0000000000 2 3 2657.2500000000 102.6313410893 45 100 102.9777777777 False False 117 183 103 71 136 123 121 134 64 89 118 98 107 74 78 79 131 111 100 119 94 98 60 111 80 102 82 121 79 120 130 128 94 84 116 72 96 99 88 106 116 155 83 107 57 8373 2684.3600000000 132 8373 15 14 2683.5500000000 2684.9800000000 1.4300000000 588 13728 1.0000000000 1 1 2684.3600000000 100.0000000000 14 100 68.9285714285 False False 72 58 67 65 63 65 73 59 67 61 77 78 88 72 8374 2694.3100000000 132 8374 23 18 2693.6400000000 2695.1300000000 1.4900000000 591 936 1.6666666666 3 3 2694.1200000000 100.5496647680 18 100 92.8333333333 False False 86 122 67 95 94 105 124 84 117 110 117 73 116 62 58 79 72 90 8375 2705.6200000000 132 8375 9 7 2705.1800000000 2706.0700000000 0.8900000000 594 4733 1.0000000000 1 1 2705.6200000000 100.0000000000 7 100 81.0000000000 False False 154 69 67 90 57 69 61 8376 2719.8900000000 132 8376 57 46 2718.9300000000 2720.5200000000 1.5900000000 598 972 0.3571428571 1 14 2719.9000000000 263.5502915831 46 100 135.0434782608 False False 100 199 135 153 176 174 174 137 161 168 147 150 138 76 175 77 154 150 145 105 139 171 147 195 128 113 134 139 102 80 113 83 133 156 147 95 90 179 74 139 147 67 144 141 89 173 8377 2731.2600000000 132 8377 50 36 2730.5500000000 2732.3700000000 1.8200000000 600 2463 1.0000000000 2 2 2731.1400000000 100.0000000000 36 100 95.4166666666 False False 91 166 85 65 76 77 104 121 100 98 98 115 123 105 156 108 150 72 82 100 75 83 55 81 119 72 57 108 64 108 109 57 144 75 73 63 8378 2798.7500000000 132 8378 58 55 2798.0300000000 2799.4600000000 1.4300000000 617 430 1.5000000000 2 2 2798.7500000000 100.0000000000 55 100 586.4181818181 False False 558 355 612 682 523 469 475 140 724 745 490 535 296 951 80 690 868 341 1202 248 556 883 552 544 682 643 835 607 1026 315 252 654 899 544 193 903 652 842 508 421 703 727 948 546 458 816 422 99 569 451 199 980 860 666 314 8379 3071.8700000000 132 8379 50 41 3070.4600000000 3072.9800000000 2.5200000000 670 2115 0.0975609756 17 41 3071.9000000000 187.9028307720 41 100 97.9512195121 False False 80 200 154 70 61 112 96 128 69 62 94 75 93 101 82 157 110 86 98 77 118 59 160 67 93 64 105 95 130 98 109 64 61 112 98 83 69 71 133 132 90 8380 3323.8000000000 132 8380 56 36 3322.7000000000 3325.1200000000 2.4200000000 754 2902 1.5000000000 2 2 3323.6800000000 100.0000000000 36 100 96.3888888888 False False 96 103 113 67 79 96 80 187 71 90 126 68 150 88 113 115 138 71 112 70 87 77 98 66 93 51 79 97 144 70 85 63 72 150 113 92 8381 956.3500000000 133 8381 27 27 955.6600000000 957.0500000000 1.3900000000 1 4809 0.8125000000 7 16 956.3600000000 1037.1667461877 27 100 2445.0000000000 False False 2880 426 3167 767 2695 3070 2888 1427 2158 3035 3383 2204 2588 3338 2500 2646 3067 3081 1124 482 2996 2662 2950 2244 2806 2267 3164 8382 958.3500000000 133 8382 19 19 957.4100000000 959.0100000000 1.6000000000 3 5811 0.8571428571 6 14 958.3600000000 959.8114157441 19 100 1959.9473684210 False False 2859 428 1257 2807 324 3125 3349 2473 2620 671 3120 2249 953 2980 3151 2714 1238 110 811 8383 961.5600000000 133 8383 19 18 961.0900000000 962.1500000000 1.0600000000 4 7402 1.0000000000 1 1 961.5600000000 100.0000000000 18 100 67.2222222222 False False 57 60 72 84 90 57 66 69 73 70 62 75 71 82 52 53 65 52 8384 969.1000000000 133 8384 50 50 968.6700000000 969.4700000000 0.8000000000 8 8677 1.0000000000 1 1 969.1000000000 100.0000000000 50 100 220.8200000000 False False 199 197 134 189 274 164 186 340 175 290 162 271 376 263 228 283 103 203 502 197 200 184 276 269 185 228 201 205 171 238 239 182 173 133 98 139 271 188 194 303 303 257 136 352 245 85 297 168 239 146 8385 971.5600000000 133 8385 55 55 971.2700000000 972.2800000000 1.0100000000 8 1987 2.0000000000 1 1 971.5600000000 100.0000000000 55 100 1466.1090909090 False False 314 486 472 1244 872 467 522 1532 681 1471 5637 788 936 344 1231 623 346 974 476 310 5124 345 310 451 20651 739 540 886 311 1443 642 667 614 1026 7416 652 529 421 3395 1010 563 886 815 768 778 1858 573 492 604 337 3852 496 540 592 584 8386 978.2400000000 133 8386 57 55 977.7600000000 979.4400000000 1.6800000000 9 11530 1.0000000000 1 1 978.2400000000 100.0000000000 55 100 263.5818181818 False False 251 356 234 286 205 232 180 245 299 266 239 294 194 280 217 314 161 272 434 143 242 285 287 246 405 264 303 349 280 274 258 318 302 281 261 251 243 181 317 288 272 300 328 257 293 226 274 158 122 108 295 345 263 298 221 8387 984.1800000000 133 8387 32 27 983.6800000000 984.8900000000 1.2100000000 9 12737 1.0000000000 1 1 984.1800000000 100.0000000000 27 100 72.2592592592 False False 91 67 73 57 84 61 92 63 89 64 67 52 86 74 58 84 64 78 65 68 96 64 78 73 83 54 66 8388 988.5100000000 133 8388 54 54 988.3000000000 989.3000000000 1.0000000000 11 5115 1.0000000000 4 10 988.4700000000 318.4077341040 54 100 836.6481481481 False False 1042 1253 489 1417 646 674 494 453 837 727 619 1089 496 997 1227 1175 624 919 789 1462 1058 741 867 636 1331 1365 1309 764 517 497 1080 1146 1083 733 782 1095 545 666 840 986 956 705 671 1049 567 571 396 409 411 1278 728 884 712 372 8389 1006.1000000000 133 8389 12 7 1005.5700000000 1007.0400000000 1.4700000000 20 14968 1.0000000000 1 1 1006.1000000000 100.0000000000 7 100 110.7142857142 False False 142 101 107 115 72 167 71 8390 1014.3600000000 133 8390 52 52 1014.0300000000 1015.3900000000 1.3600000000 24 5527 1.0000000000 1 1 1014.3600000000 100.0000000000 52 100 323.3076923076 False False 225 501 81 373 397 119 252 482 137 84 392 594 484 218 546 318 151 526 270 231 654 134 106 398 392 281 390 452 330 309 162 605 415 134 307 254 127 490 188 241 510 505 100 576 431 296 251 493 118 188 190 404 8391 1017.4900000000 133 8391 50 50 1017.2500000000 1018.6600000000 1.4100000000 24 5068 2.0000000000 1 1 1017.4900000000 100.0000000000 50 100 337.6600000000 False False 565 421 617 365 294 490 153 482 298 200 103 726 74 418 336 218 103 94 197 595 610 290 545 580 264 521 246 346 323 702 172 294 547 609 240 164 476 287 458 143 348 345 65 146 75 311 509 290 62 166 8392 1030.4200000000 133 8392 54 54 1030.2100000000 1031.1700000000 0.9600000000 29 1782 0.8636363636 6 22 1030.4300000000 561.0110863392 54 100 1507.3703703703 False False 1721 1932 664 2470 1526 743 1064 2296 870 583 1240 1895 2027 1852 2564 2279 1369 1552 928 3091 1079 1044 1511 438 2289 2288 2602 571 1660 1264 2323 1576 1993 1350 987 2105 996 541 1494 1345 1378 502 1355 1988 493 2422 2123 1457 899 2445 515 1180 840 1679 8393 1045.1700000000 133 8393 92 51 1043.8700000000 1046.6400000000 2.7700000000 33 9360 1.0000000000 1 1 1045.1700000000 100.0000000000 51 100 191.4313725490 False False 82 115 194 78 298 194 110 339 130 207 206 111 91 178 120 274 501 257 129 200 65 157 276 56 320 136 165 96 317 95 220 80 411 250 352 193 166 223 173 178 152 308 204 96 69 77 121 170 132 478 213 8394 1047.9600000000 133 8394 20 18 1047.1400000000 1048.6600000000 1.5200000000 35 10932 1.0000000000 1 1 1047.9600000000 100.0000000000 18 100 189.2777777777 False False 231 91 295 63 186 215 232 79 293 111 190 251 311 182 199 130 76 272 8395 1064.2200000000 133 8395 48 47 1063.4400000000 1065.4200000000 1.9800000000 40 9443 0.3333333333 1 6 1064.2600000000 730.1620907190 47 100 441.1702127659 False False 466 515 390 100 377 424 361 729 360 278 284 437 605 821 189 355 471 409 544 289 770 458 634 448 469 260 575 480 506 495 277 297 347 576 459 525 472 803 527 547 362 197 116 349 480 633 269 8396 1072.5100000000 133 8396 11 10 1072.2200000000 1073.0500000000 0.8300000000 44 12986 1.0000000000 1 1 1072.5100000000 100.0000000000 10 100 80.3000000000 False False 98 67 56 90 67 76 102 96 65 86 8397 1078.6600000000 133 8397 14 12 1078.2400000000 1079.2400000000 1.0000000000 46 14136 1.0000000000 1 1 1078.6600000000 100.0000000000 12 100 76.0833333333 False False 59 74 97 73 77 61 73 113 59 71 71 85 8398 1084.8200000000 133 8398 53 53 1084.2900000000 1086.4300000000 2.1400000000 48 3142 0.9545454545 14 22 1084.8000000000 452.4175343042 53 100 2320.0000000000 False False 2357 1446 4465 1837 1773 4318 3090 1360 1934 1538 2998 1518 1246 3755 2590 4515 1467 1341 2655 3107 2154 1539 1689 2454 1777 1783 1944 1904 1447 2940 1810 1793 1638 1819 4024 4449 4379 1683 1668 1803 1903 1881 1383 1809 3834 2193 2867 2740 1896 1897 2196 1277 3077 8399 1088.4800000000 133 8399 50 50 1087.6900000000 1089.7500000000 2.0600000000 48 4677 3.0000000000 1 1 1088.4800000000 100.0000000000 50 100 894.9400000000 False False 843 1294 1267 167 197 1400 1395 1686 286 1044 1104 436 653 201 1256 1696 449 1109 1248 1271 618 1256 1303 997 1228 1182 363 1111 1010 1200 1246 265 214 137 1108 1080 1044 1231 1083 1353 1016 520 450 178 132 891 992 789 1526 222 8400 1094.5700000000 133 8400 49 39 1093.6600000000 1095.9100000000 2.2500000000 52 10075 1.0000000000 1 1 1094.5700000000 100.0000000000 39 100 182.7692307692 False False 100 124 102 111 86 337 353 81 683 716 64 100 66 568 104 67 300 85 88 75 83 71 120 143 88 136 188 71 79 129 303 103 255 113 307 332 98 174 125 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 8401 1104.2500000000 133 8401 55 55 1104.0900000000 1104.9500000000 0.8600000000 56 4478 0.9375000000 1 16 1104.2400000000 26532.9747951361 55 100 8253.6363636363 False False 3578 2453 6708 3433 3370 4145 3844 37971 6127 18354 15360 5096 29940 1055 42003 3558 820 2988 3899 2463 29226 3678 2942 4424 17175 3276 1225 1515 5735 3763 3629 2203 2321 6158 4719 2462 5727 3860 15175 3608 1952 3936 3988 13985 3438 21174 11009 31783 2570 1578 16391 2196 1226 14690 4048 8402 1112.3600000000 133 8402 13 13 1111.7300000000 1112.7700000000 1.0400000000 59 12791 1.0000000000 1 1 1112.3600000000 100.0000000000 13 100 92.0769230769 False False 133 57 89 71 82 93 81 103 53 65 64 54 252 f1b1b2d7-c290-4ce6-8550-f25b202afade Oxalic acid Acid (Dicarboxylic) M000070 101 no C2H2O4 InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6) 144-62-7 ChEBI:16995 C00209 oxalate 0bf5e196-b197-4367-8cd1-178370479a2f Oxalic acid (2TMS) A113002 101 C8H18O4Si2 18294-04-7 True False False 1 8403 1118.6100000000 133 8403 37 36 1117.8400000000 1119.6600000000 1.8200000000 63 13944 0.6666666666 1 3 1118.6100000000 132.6242890141 36 100 236.0555555555 False False 66 75 132 79 130 98 540 133 126 146 66 76 64 1946 145 217 106 107 73 88 89 124 286 184 63 89 102 165 179 1365 305 100 395 97 400 142 8404 1128.8000000000 133 8404 12 11 1128.5700000000 1129.3900000000 0.8200000000 69 14775 1.0000000000 1 1 1128.8000000000 100.0000000000 11 100 709.1818181818 False False 1166 419 1080 1543 609 1015 442 811 136 323 257 0f3d1985-dba7-4525-92f5-cef822a2a08f NA114002 (classified unknown) A114002 101 True False False 1 8405 1131.1400000000 133 8405 52 52 1130.3000000000 1132.1800000000 1.8800000000 70 1857 0.6785714285 1 28 1131.1400000000 106279.5818981150 52 100 36113.8076923077 False False 2766 65682 7244 13389 88573 44913 35810 3024 34037 170413 32246 26778 60137 30090 43396 91275 22046 16732 76769 16992 157 9418 6191 16402 23893 9507 7769 92180 14878 787 22270 23178 62076 95642 15643 40987 14204 4460 18399 18260 22505 2018 70101 37269 46462 61494 102436 14420 29671 26028 10465 76436 645cbf67-e21b-4fec-bc91-9ee4f72ff2bb D114625 A114010 101 True False False 1 8406 1145.7600000000 133 8406 56 55 1145.0800000000 1146.3500000000 1.2700000000 72 4656 0.9629629629 9 27 1145.7600000000 473.3503864641 55 100 923.6000000000 False False 636 1095 733 1188 1118 980 1030 148 988 109 432 1368 90 1080 203 1098 937 1411 1266 1177 327 575 1183 1323 819 1218 1173 1248 933 1254 1204 1258 1078 1084 786 1093 642 1010 1056 1312 902 987 931 1341 1305 165 1083 103 817 853 589 1052 1025 1005 977 8407 1162.3600000000 133 8407 40 35 1161.8100000000 1163.0100000000 1.2000000000 78 4724 0.4000000000 4 5 1162.3200000000 112.4084422283 35 100 87.8857142857 False False 105 76 76 85 83 68 142 80 58 81 63 59 163 53 61 130 72 76 82 72 65 97 82 87 52 102 82 90 149 65 134 108 84 117 77 b1b92fe0-7cc2-45f3-94d3-da8b65f81beb Phosphoric acid monomethyl ester Acid (Phosphate) M000507 101 no CH5O4P InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4) ChEBI:340824 monomethylphosphate 4485adb0-af5f-4a51-bf60-702f4c975de2 Phosphoric acid monomethyl ester (2TMS) A119001 101 C7H21O4PSi2 18291-81-1 True False False 1 8408 1168.8400000000 133 8408 48 47 1168.0700000000 1169.8100000000 1.7400000000 80 4544 1.0000000000 3 7 1168.8400000000 989.7590209261 47 100 435.7872340425 False False 77 159 445 400 597 184 239 487 758 375 297 324 764 1047 522 86 233 213 468 688 286 554 448 313 348 602 471 335 127 963 111 846 756 547 140 529 167 743 440 562 450 303 126 221 553 792 386 8409 1179.2700000000 133 8409 57 38 1178.3700000000 1180.5300000000 2.1600000000 86 10635 1.0000000000 1 1 1179.2700000000 100.0000000000 38 100 121.4210526315 False False 147 435 88 134 67 116 57 54 85 88 81 76 108 193 231 181 290 184 124 120 134 74 185 91 103 112 67 75 92 63 139 71 114 82 61 173 55 64 8410 1185.7400000000 133 8410 69 50 1184.5700000000 1187.1400000000 2.5700000000 88 12147 1.0000000000 1 1 1185.7400000000 100.0000000000 50 100 129.9200000000 False False 109 319 103 146 198 155 110 90 116 94 107 107 121 110 78 155 189 104 110 173 110 74 202 106 117 124 99 185 130 121 95 102 194 128 104 136 145 63 108 108 129 219 155 99 139 161 147 138 84 80 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 8411 1196.8200000000 133 8411 46 46 1196.2600000000 1197.5700000000 1.3100000000 91 3758 0.6923076923 2 26 1196.7900000000 2766.1472820335 46 100 6233.0000000000 False False 100 133 3800 3085 6693 2841 2676 8639 14029 1871 3721 3434 10585 29171 4018 65 4439 2569 4001 12614 3165 8301 2925 3165 3501 10716 4298 7226 121 3722 13210 20776 7479 2836 6362 2786 14741 3058 7720 1893 2761 189 5437 10736 16278 4832 8412 1205.0000000000 133 8412 54 54 1204.5200000000 1205.5000000000 0.9800000000 95 14162 1.0000000000 1 1 1205.0000000000 100.0000000000 54 100 385.5185185185 False False 538 546 738 308 170 222 508 248 199 199 422 423 504 701 661 514 394 211 342 821 202 286 386 75 742 748 701 144 320 223 626 438 522 299 247 574 234 106 353 405 351 129 293 523 137 373 489 399 274 697 99 274 220 260 8413 1209.0400000000 133 8413 17 15 1208.3900000000 1209.6200000000 1.2300000000 95 728 1.0000000000 1 1 1209.0400000000 100.0000000000 15 100 126.6666666666 False False 141 319 82 124 186 64 99 74 133 135 136 55 82 94 176 8414 1223.3600000000 133 8414 16 14 1222.6100000000 1223.8300000000 1.2200000000 103 6428 1.0000000000 1 1 1223.3600000000 100.0000000000 14 100 78.0000000000 False False 70 110 127 93 64 57 67 72 75 54 97 76 64 66 8415 1229.2700000000 133 8415 57 38 1228.3700000000 1230.2600000000 1.8900000000 105 7782 1.0000000000 1 1 1229.2700000000 100.0000000000 38 100 107.8947368421 False False 106 120 74 82 71 232 89 388 85 194 60 188 78 103 78 75 66 106 114 82 104 71 57 84 62 69 102 104 76 76 63 132 157 65 250 62 55 120 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 8416 1236.1300000000 133 8416 54 54 1235.5900000000 1236.6400000000 1.0500000000 108 1612 1.0000000000 7 26 1236.1000000000 1860.4189378547 54 100 9579.6666666666 False False 10829 9769 10451 8541 9480 8466 7377 10571 11239 8776 9278 7279 10496 8624 11217 9513 8846 12205 8397 9309 10995 10804 9027 10757 10619 10779 10548 10343 8230 7662 10395 10992 9058 8826 10447 10195 9297 10376 8693 10561 10428 10832 9069 8910 10863 7844 7699 7765 8461 9095 9951 10044 9891 7183 8417 1242.0400000000 133 8417 19 17 1241.5600000000 1242.9900000000 1.4300000000 110 12703 1.0000000000 1 1 1242.0400000000 100.0000000000 17 100 83.8235294117 False False 80 217 106 64 57 69 113 52 78 96 82 79 81 68 66 53 64 8418 1253.0500000000 133 8418 49 49 1252.3900000000 1253.4800000000 1.0900000000 114 4352 0.9122807017 6 57 1253.0500000000 10045.3093673208 49 100 23088.7551020408 False False 22548 14569 32530 24205 21230 22037 35841 17424 9929 29916 29319 20828 21351 16291 24485 261 26878 38244 27510 35060 11713 36617 22202 27009 31403 28155 26458 39760 23863 16315 30574 20256 7420 30496 24737 35849 27076 29126 9891 36102 95 7824 18626 18806 16455 29065 26097 12802 16101 8419 1259.6000000000 133 8419 55 55 1259.1700000000 1259.8800000000 0.7100000000 118 7114 1.5000000000 1 2 1259.5600000000 676.6348655172 55 100 20901.3272727273 False False 20054 21885 25340 20477 19642 20103 20260 18337 21098 20584 21674 21946 18178 19906 20482 20868 20833 20354 22421 20233 21017 20736 20056 19820 30202 22465 19184 22100 21779 20018 19618 19866 22124 21996 20081 19573 25870 21300 20791 20397 20552 22136 22635 20386 21746 17819 19182 17238 20967 21626 19841 20327 20074 21201 20175 8420 1262.5800000000 133 8420 42 42 1262.2900000000 1263.0000000000 0.7100000000 118 2054 1.0000000000 1 2 1262.5600000000 676.1507615316 42 100 3583.8571428571 False False 6336 1029 392 418 198 764 12620 315 497 991 5403 22124 3097 310 684 10634 454 3105 348 405 4711 137 4380 3474 5279 10926 6711 314 2738 127 13373 455 133 4927 60 1034 575 123 508 2965 17159 289 8421 1274.0000000000 133 8421 8 7 1273.4800000000 1274.5000000000 1.0200000000 122 6876 1.0000000000 1 1 1274.0000000000 100.0000000000 7 100 71.7142857142 False False 57 68 67 60 80 103 67 8422 1285.9700000000 133 8422 21 17 1285.1100000000 1286.3100000000 1.2000000000 127 4305 0.7142857142 1 7 1285.9700000000 255.7609974061 17 100 193.1176470588 False False 73 62 496 187 215 75 57 271 248 257 86 96 273 250 277 286 74 8423 1289.9400000000 133 8423 48 48 1289.6400000000 1290.5600000000 0.9200000000 128 3946 0.8571428571 10 28 1289.9600000000 537.6028114471 48 100 1306.2083333333 False False 1239 2324 915 1590 1225 1191 1085 1426 1106 1025 1323 1647 851 1390 1249 1065 1554 1728 1510 1602 1101 1856 1306 1404 1416 1286 1438 1779 1606 876 1353 1079 669 1190 1484 1576 1504 1121 1161 2002 847 889 841 907 1374 1376 1090 1122 8424 1296.2800000000 133 8424 48 47 1295.6700000000 1296.6100000000 0.9400000000 130 1996 0.5714285714 1 7 1296.3000000000 1888.2943258843 47 100 3961.5744680851 False False 3148 18112 1573 1310 5146 11537 2599 1204 107 3122 1252 19899 499 108 20541 3729 5173 1961 8400 116 3019 540 2299 1193 8230 608 2597 451 2206 4284 8284 891 493 609 2233 1180 3369 142 2368 108 12441 11828 2604 1575 654 73 2379 8425 1302.0100000000 133 8425 50 50 1301.2700000000 1302.5000000000 1.2300000000 132 4414 3.0000000000 1 1 1302.0100000000 100.0000000000 50 100 4461.7400000000 False False 3373 7561 7074 2727 3797 3390 7648 4744 3162 639 4259 2326 5276 2294 1640 10314 476 4226 3600 6461 7946 1246 4081 1568 5206 3896 7192 1604 4616 2524 3917 4266 4088 1988 2737 3180 4585 2705 8041 1802 4409 188 828 5507 7105 27405 3352 3400 1393 7325 37e8fffb-70da-4399-b724-476bd8715ef0 Succinic acid Acid (Dicarboxylic) M000074 101 C4H6O4 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) 110-15-6 ChEBI:15741 C00042 succinate 1f4c55c2-6f41-4b79-b994-aacdf9d87c19 Succinic acid (2TMS) A134001 101 C10H22O4Si2 40309-57-7 True False False 1 8426 1309.1600000000 133 8426 53 53 1308.7000000000 1309.6100000000 0.9100000000 136 1808 0.7500000000 4 24 1309.2200000000 706.3572607097 53 100 1866.6603773584 False False 1768 2950 1872 1562 1612 1910 1636 95 1623 1995 4338 82 1457 66 1978 1417 2047 3678 1414 94 2678 1902 1359 1750 5029 1722 2287 2185 1185 1247 2464 1866 1696 1220 1462 1195 3472 1989 1880 1369 1748 1149 4379 1614 2885 91 1333 1592 1815 1649 1785 3354 1988 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 8427 1319.2300000000 133 8427 55 54 1318.7800000000 1319.6200000000 0.8400000000 140 3075 0.9473684210 4 57 1319.2300000000 15716.2538230226 54 100 27459.2777777778 False False 8269 17718 9215 34180 23954 26894 39787 85 28168 119 29270 31555 86 29684 30375 38547 25288 37736 39890 118 11411 34465 33071 38211 44148 32996 31803 45291 31595 27477 29683 47963 30545 18310 32817 8201 46354 17579 39085 36736 38705 27447 41846 32764 213 34632 66 38462 29524 14945 24484 38006 40762 32266 858f9fa0-263f-48ad-9ec6-c51a118599a1 Itaconic acid Acid (Dicarboxylic) M000455 101 C5H6O4 InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) 97-65-4 ChEBI:30838 C00490 itaconate 38bd9057-f141-47cf-9b95-626069311f16 Itaconic acid (2TMS) A135004 101 C11H22O4Si2 55494-04-7 True False False 1 8428 1337.3200000000 133 8428 53 53 1336.9700000000 1337.6600000000 0.6900000000 147 5143 1.0000000000 3 3 1337.3200000000 100.0000000000 53 100 311.1320754716 False False 291 290 347 470 324 341 261 136 325 305 413 71 353 223 322 315 304 188 236 206 297 282 262 296 537 344 385 333 305 254 323 234 329 266 263 282 563 308 318 372 337 337 447 341 338 168 314 284 187 326 333 499 305 26b3632d-e93f-4655-90b0-3c17855294ba Fumaric acid Acid (Dicarboxylic) M000067 101 E- C4H4O4 InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ 110-17-8 ChEBI:18012 C00122 fumarate a6f751bb-bf57-4852-9368-825eff3c501b Fumaric acid (2TMS) A137001 101 C10H20O4Si2 17962-03-7 True False False 1 8429 1345.0700000000 133 8429 58 55 1344.6700000000 1345.4000000000 0.7300000000 153 3513 0.8750000000 4 8 1345.0700000000 724.6799738419 55 100 1287.0545454545 False False 655 1055 474 1606 1248 1456 1240 86 1321 77 1322 2667 105 1313 186 1460 1236 1859 2329 1200 179 634 1119 1069 1100 3140 1495 1979 1122 1330 1216 1770 1409 1533 606 1431 635 2666 1760 1642 1404 1414 951 2830 1407 94 2594 122 938 1136 734 1195 1650 2360 1229 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 8430 1350.0500000000 133 8430 48 48 1349.7800000000 1350.3600000000 0.5800000000 154 4216 0.8627450980 7 51 1350.0200000000 3291.4613374329 48 100 8124.2083333333 False False 3347 6940 12767 4144 4488 12372 17266 5540 5509 1319 14394 6806 35983 3376 1546 32832 4105 6021 7159 15168 1561 5361 3707 8324 5136 11847 3357 5595 3126 5201 12972 6336 9439 5564 3356 5688 4596 11894 1088 4573 1608 23648 22728 4815 5744 4998 1269 5349 8431 1360.5000000000 133 8431 10 9 1360.2500000000 1360.8000000000 0.5500000000 158 9139 1.0000000000 1 1 1360.5000000000 100.0000000000 9 100 115.1111111111 False False 64 92 187 142 152 68 61 121 149 8432 1364.6400000000 133 8432 55 48 1364.1000000000 1364.9600000000 0.8600000000 159 10581 1.0000000000 1 1 1364.6400000000 100.0000000000 48 100 215.6875000000 False False 144 322 381 198 166 234 276 213 109 163 229 177 550 205 121 658 259 325 183 187 127 271 171 142 174 276 188 245 163 152 227 199 106 211 184 173 160 176 120 233 79 388 367 160 185 162 80 134 8433 1368.4800000000 133 8433 58 54 1368.1600000000 1369.7800000000 1.6200000000 161 13818 1.0000000000 1 1 1368.4800000000 100.0000000000 54 100 387.6481481481 False False 743 1593 811 366 331 315 443 173 284 86 266 202 125 581 275 280 637 304 110 705 346 540 360 392 451 194 323 369 601 318 339 283 279 284 417 342 685 376 273 193 282 204 337 169 382 177 129 689 667 1034 236 292 104 236 8434 1374.9200000000 133 8434 56 48 1373.5100000000 1375.3500000000 1.8400000000 163 5674 2.0000000000 1 1 1374.9200000000 100.0000000000 48 100 899.1666666666 False False 353 710 1818 471 514 1276 1952 561 680 335 1065 677 3685 482 435 3884 403 549 633 1111 504 462 496 827 386 1140 612 494 474 632 1188 774 1522 478 386 425 399 818 757 472 318 3052 2620 378 393 465 408 686 8435 1381.4700000000 133 8435 35 24 1380.7800000000 1382.3400000000 1.5600000000 166 6038 1.0000000000 1 1 1381.4700000000 100.0000000000 24 100 75.4583333333 False False 89 65 75 83 60 77 77 91 96 57 61 69 68 56 85 91 59 74 82 85 100 74 76 61 f172da52-dc56-437b-a5e1-871d6803822c NA A141006 101 True False False 1 8436 1390.2100000000 133 8436 48 48 1390.0300000000 1390.4600000000 0.4300000000 171 4958 0.9655172413 6 29 1390.2400000000 614.9071390639 48 100 2214.3958333333 False False 1571 3052 2106 1599 1992 1688 1687 1577 2670 3834 1786 1762 1174 2607 4089 2004 2405 2147 1596 3906 3906 3386 2724 1481 1873 1849 2820 1582 2203 1581 1440 1277 2650 2617 2146 1487 2049 1583 3632 2607 2373 1573 1686 1583 2040 2271 2906 1714 8437 1400.7700000000 133 8437 49 49 1400.3000000000 1401.1600000000 0.8600000000 178 8348 1.0000000000 1 1 1400.7700000000 100.0000000000 49 100 363.8163265306 False False 594 1354 670 275 243 285 326 269 238 346 308 170 335 243 286 475 57 1325 417 331 377 345 410 297 284 267 316 300 395 249 399 283 626 268 280 264 264 267 271 287 363 223 305 355 703 255 258 194 175 6d51580a-d60a-41ea-97d9-9466692782c4 D140626 A140018 101 True False False 1 8438 1405.8100000000 133 8438 48 48 1405.5000000000 1406.0000000000 0.5000000000 180 4928 0.8928571428 5 28 1405.7800000000 967.6786573350 48 100 2028.5208333333 False False 1347 2630 1685 1776 2080 1908 2658 2639 1241 1365 2571 2263 2630 1509 1004 3231 2136 3373 3088 2351 1411 3971 1572 2097 2282 2651 1630 3369 1983 2099 1523 1603 1109 1140 1655 2383 1714 2133 1189 3106 1143 2053 2497 1010 2152 1578 905 1926 011c13a9-2e87-47ba-8bfc-b4b403574ae9 D141181 A141013 101 True False False 1 8439 1411.0800000000 133 8439 48 48 1410.8900000000 1411.3800000000 0.4900000000 182 2886 0.9259259259 6 27 1411.1000000000 1132.1606911253 48 100 3097.0208333333 False False 1706 3049 3930 2128 2380 3290 2914 2342 3624 4044 3235 3244 2586 3312 4012 3511 2733 3098 2191 5967 4441 4982 4071 2392 2175 3469 4268 2583 2696 2203 2844 2385 3810 3674 2562 2345 2959 2571 3262 3225 2834 2812 2909 1430 2846 3615 2941 3057 8440 1420.9600000000 133 8440 53 47 1420.3000000000 1421.2600000000 0.9600000000 188 3456 2.0000000000 1 1 1420.9600000000 100.0000000000 47 100 735.7872340425 False False 125 239 240 928 566 651 203 556 948 2058 413 692 273 984 2062 177 144 122 418 248 2566 779 1244 457 412 370 1064 160 958 148 920 824 773 1052 581 844 308 1894 762 1212 309 143 136 577 1067 2500 475 c3a81166-85f4-4d25-8fb9-714897037227 Erythronic acid-1,4-lactone Acid (Hydroxy, lactone) M000597 101 C4H6O4 InChI=1S/C4H6O4/c5-2-1-8-4(7)3(2)6/h2-3,5-6H,1H2/t2-,3-/m1/s1 ChEBI:290972 2071ecff-1836-4f50-aec5-2399593cd3f1 Erythronic acid-1,4-lactone (2TMS) A144008 101 C10H22O4Si2 55220-75-2 True False False 1 8441 1428.5800000000 133 8441 60 55 1428.2300000000 1429.0700000000 0.8400000000 192 9057 0.5000000000 3 4 1428.7300000000 106.2574365147 55 100 178.9818181818 False False 146 88 174 202 183 205 183 195 284 151 211 159 191 184 76 197 191 165 246 169 252 173 151 178 183 263 145 147 172 137 150 221 174 160 145 146 126 280 193 124 162 151 175 359 181 222 201 59 148 128 163 177 195 227 176 8442 1438.4700000000 133 8442 57 43 1437.6000000000 1439.1500000000 1.5500000000 195 14527 1.0000000000 1 1 1438.4700000000 100.0000000000 43 100 98.1395348837 False False 70 188 256 60 93 58 110 137 77 100 91 71 62 56 87 124 110 116 68 81 86 86 67 113 109 71 112 64 70 85 103 66 83 73 118 75 142 154 127 104 138 66 93 8443 1442.5800000000 133 8443 76 55 1441.9900000000 1443.2400000000 1.2500000000 196 5050 1.0000000000 1 1 1442.5800000000 100.0000000000 55 100 120.9818181818 False False 128 130 101 148 80 98 98 132 115 133 116 141 110 147 133 144 147 99 153 123 155 159 111 72 140 181 152 155 110 66 100 143 154 87 103 133 172 152 125 69 118 143 123 110 82 110 116 92 101 99 119 110 116 130 70 72411204-9ca7-4a87-aada-07f48f5a010f NA A146003 101 True False False 1 8444 1447.2800000000 133 8444 50 48 1446.9100000000 1447.6100000000 0.7000000000 198 6831 1.0000000000 5 5 1447.2900000000 100.0000000000 48 100 240.1666666666 False False 109 280 177 250 235 319 237 211 215 340 241 225 212 247 356 239 181 218 222 325 363 262 273 267 184 220 241 250 211 151 262 120 344 261 247 220 226 208 316 235 215 248 217 102 291 268 293 194 8445 1453.2600000000 133 8445 54 52 1452.7100000000 1453.7800000000 1.0700000000 201 7650 2.0000000000 1 1 1453.2600000000 100.0000000000 52 100 601.3461538461 False False 351 1238 471 735 550 595 612 108 569 56 339 782 633 549 631 771 793 762 100 688 788 506 358 939 708 774 716 437 569 876 809 679 477 418 423 774 674 734 569 612 498 960 765 81 586 589 597 505 485 590 726 715 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 8446 1462.9200000000 133 8446 49 49 1462.5900000000 1463.2900000000 0.7000000000 206 1008 0.8933333333 4 75 1462.9400000000 18213.5135842278 49 100 49368.3469387755 False False 32384 61502 58543 45193 58778 55810 55380 62434 40088 64935 64445 44234 49978 44234 49102 90454 117 42303 54245 66276 82096 55780 95779 47575 40470 39877 67859 47619 38521 42074 34350 42239 23225 41228 35765 37095 51226 42902 46700 47872 69546 33092 48866 55941 29698 64517 39094 39374 38234 8447 1466.7300000000 133 8447 14 7 1466.2800000000 1467.2300000000 0.9500000000 209 10525 1.0000000000 1 1 1466.7300000000 100.0000000000 7 100 95.0000000000 False False 118 86 91 100 67 100 103 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 8448 1475.7300000000 133 8448 52 52 1475.3600000000 1476.4400000000 1.0800000000 211 619 0.8965517241 1 87 1475.7400000000 11602.4329374620 52 100 63789.2500000000 False False 22109 45505 35540 51692 56545 57669 32305 32031 63012 213325 46307 339 37951 41772 84085 230063 55115 1006 28456 43605 30097 45101 237516 41605 98731 62509 38041 38516 83407 37469 50184 17398 53940 14342 189429 85060 61856 38131 52751 27301 195316 42858 329 133096 72 42943 53505 29257 44617 71370 173307 48555 8449 1481.1100000000 133 8449 40 37 1480.6200000000 1481.6000000000 0.9800000000 213 5782 1.0000000000 1 1 1481.1100000000 100.0000000000 37 100 138.6756756756 False False 167 460 152 88 130 116 93 90 122 179 87 173 106 196 167 154 90 136 147 133 67 205 116 171 70 144 74 97 94 125 148 181 148 146 158 105 96 bdf1567c-b08b-425a-b87f-15ff46328423 Erythritol Polyol (Tetraol) M000054 101 meso- C4H10O4 InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ 149-32-6 ChEBI:17113 C00503 erythritol 7665f44d-3ff4-4f17-96b8-46a29b908e05 Erythritol (4TMS) A150002 101 C16H42O4Si4 18547-29-0 True False False 1 8450 1488.7400000000 133 8450 48 48 1488.5700000000 1488.9700000000 0.4000000000 217 4618 0.8571428571 5 14 1488.7400000000 371.2323373323 48 100 724.1250000000 False False 1231 2358 1442 597 547 575 601 552 611 633 535 585 674 558 655 580 1836 668 546 565 721 587 654 796 544 545 657 893 613 676 541 1104 634 415 639 600 620 448 768 710 574 576 558 1149 538 582 597 670 8451 1499.4100000000 133 8451 43 28 1497.6300000000 1501.1000000000 3.4700000000 221 8841 1.0000000000 1 1 1499.4100000000 100.0000000000 28 100 138.4642857142 False False 109 367 95 161 69 63 81 129 270 59 292 332 91 63 79 71 68 176 79 64 68 61 91 516 182 71 84 86 a4b5fb11-a4b6-4d75-9860-2acf670700b9 Aspartic acid Acid (Amino) M000033 101 L- C4H7NO4 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 56-84-8 ChEBI:17053 C00049 aspartate 04c8aa50-98ba-4f4d-910e-5ce8cce70527 Aspartic acid (3TMS) A152002 101 C13H31NO4Si3 55268-53-6 True False False 1 8452 1508.1000000000 133 8452 50 47 1507.5500000000 1508.4700000000 0.9200000000 226 3608 0.6000000000 6 25 1508.0400000000 671.1958287051 47 100 1206.6170212766 False False 90 1741 1391 708 1924 2148 842 1121 150 1591 802 2933 833 120 3619 187 66 615 721 538 209 1689 730 1005 1018 1305 250 314 263 1822 318 7707 1134 442 1397 1448 739 136 670 1329 3879 2711 157 715 2243 127 814 8453 1513.8200000000 133 8453 42 30 1513.2800000000 1514.9800000000 1.7000000000 229 2636 0.2000000000 6 10 1513.6700000000 308.3482942376 30 100 119.6666666666 False False 155 330 98 59 66 53 160 78 232 110 177 219 67 58 63 66 76 107 141 226 61 72 67 177 102 93 113 56 242 66 8454 1521.9800000000 133 8454 53 53 1521.6200000000 1522.3000000000 0.6800000000 232 12344 1.0000000000 1 1 1521.9800000000 100.0000000000 53 100 1334.9811320754 False False 581 1158 928 2324 1263 1532 1390 242 1021 246 1548 1982 187 1550 495 1294 1665 1837 2735 1858 438 950 138 2495 1051 2097 662 1453 1160 1878 280 1395 316 1884 1076 2485 1873 1739 1314 1543 1297 1994 1362 829 1864 443 1743 1420 833 1339 1894 2365 1308 8455 1526.8500000000 133 8455 54 53 1525.8200000000 1527.7600000000 1.9400000000 234 7300 0.6666666666 1 3 1526.8500000000 728.8480804890 53 100 2492.1698113207 False False 1577 1262 1742 3324 2992 2990 2476 301 3298 275 2948 4296 234 2718 2675 1850 4171 4707 2731 386 515 800 2858 1191 4172 3139 3781 545 2862 2335 3375 1032 3524 1256 2743 1375 2923 3293 3816 2683 3426 2428 5111 3802 345 2893 2104 2229 1720 2539 3010 4815 2492 8456 1531.0000000000 133 8456 27 25 1530.7000000000 1531.4100000000 0.7100000000 235 14971 1.0000000000 1 1 1531.0000000000 100.0000000000 25 100 169.6000000000 False False 77 570 119 66 171 127 102 69 235 311 126 262 98 76 128 108 385 87 235 157 139 110 166 123 193 8457 1537.2200000000 133 8457 60 55 1536.0500000000 1537.6500000000 1.6000000000 240 4511 1.0000000000 1 1 1537.2200000000 100.0000000000 55 100 449.2727272727 False False 899 2121 608 400 351 393 422 99 461 159 405 452 103 480 81 400 516 366 499 562 63 739 358 339 405 491 438 368 534 358 386 537 492 375 510 335 765 452 379 303 438 426 416 414 494 163 410 70 498 535 960 413 330 350 389 eb7383e2-8025-4347-a7fa-758a2bed3e16 Threonic acid Acid (Hydroxy) M000078 101 L- C4H8O5 InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1 7306-96-9 ChEBI:15908 C01620 threonate 37ec4174-f358-4860-9d99-98104be33a70 Threonic acid (4TMS) A156001 101 C16H40O5Si4 38191-88-7 True False False 1 8458 1543.2100000000 133 8458 49 49 1543.0400000000 1543.5300000000 0.4900000000 244 4987 0.9743589743 9 39 1543.1900000000 1000.0226089678 49 100 3231.3469387755 False False 3277 5303 3443 2678 3165 3054 2928 4002 72 3001 4275 2858 3324 2515 3395 4114 3269 5280 3401 2634 2953 5528 3106 3226 3766 2186 2468 4261 3209 2440 2350 2056 2411 4302 2928 2668 2378 2646 2470 7495 3696 3133 2620 2742 3422 2646 2500 3924 2818 19b5ec6a-0881-47a0-8f72-d76dd8efd861 D155405 A155014 101 True False False 1 8459 1552.6300000000 133 8459 52 52 1552.1900000000 1552.9800000000 0.7900000000 248 3964 0.6363636363 5 22 1552.6700000000 966.3335654119 52 100 2129.2307692307 False False 2814 5120 3059 1818 2580 1790 2903 94 2461 1718 1816 80 2678 79 2264 2505 1863 1071 2339 4812 2760 2892 3023 1913 2828 1921 2844 2099 2647 2045 2870 1768 2445 2055 2577 1665 1323 1598 2258 1858 2078 1601 2631 1030 125 2105 2641 2636 2051 1870 1229 1470 8460 1564.0600000000 133 8460 63 46 1563.2800000000 1564.5600000000 1.2800000000 253 9616 1.0000000000 1 1 1564.0600000000 100.0000000000 46 100 116.9782608695 False False 173 352 189 82 77 108 91 145 97 127 108 87 72 104 140 257 163 99 84 202 105 97 105 106 103 154 88 125 119 170 114 69 100 102 93 88 88 100 62 105 108 126 86 75 56 80 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 8461 1570.4700000000 133 8461 48 48 1570.3300000000 1570.8300000000 0.5000000000 256 57 0.8070175438 7 57 1570.4800000000 5052.1674999983 48 100 12394.6666666667 False False 5956 13435 9182 8999 7721 11324 12984 15591 8926 11392 10559 11517 16816 10485 11634 25290 8574 27864 20604 13899 12336 21369 9213 10738 13943 15956 9772 25965 12184 10483 10510 9189 10131 9515 10616 13782 11546 12799 9819 15328 7974 11127 11823 5496 10027 12372 8441 9738 8462 1583.4800000000 133 8462 40 39 1583.0600000000 1583.8300000000 0.7700000000 262 2556 0.6764705882 8 34 1583.4800000000 1794.0518296675 39 100 2937.3333333333 False False 3717 7587 266 3413 5280 57 5588 306 69 1198 975 1961 124 4524 6677 8296 5783 4327 653 4995 6627 526 952 4191 1341 5586 700 1150 1774 3624 1941 6728 84 3740 80 6335 2645 606 130 8463 1586.4200000000 133 8463 9 8 1586.2200000000 1586.7400000000 0.5200000000 263 13074 1.0000000000 1 1 1586.4200000000 100.0000000000 8 100 107.5000000000 False False 189 94 82 90 87 111 120 87 8464 1594.1100000000 133 8464 61 48 1593.3600000000 1594.8000000000 1.4400000000 269 14414 1.0000000000 1 1 1594.1100000000 100.0000000000 48 100 203.5000000000 False False 64 210 108 221 167 191 192 154 201 462 127 95 155 382 415 194 112 139 184 141 420 191 327 110 153 98 348 110 214 117 146 105 318 334 260 106 229 92 367 177 231 200 182 120 117 264 308 210 8465 1596.5400000000 133 8465 7 7 1596.0200000000 1596.7500000000 0.7300000000 270 7228 1.0000000000 1 1 1596.5400000000 100.0000000000 7 100 99.0000000000 False False 67 129 88 109 73 123 104 8466 1599.4500000000 133 8466 48 47 1599.0300000000 1599.7800000000 0.7500000000 272 3903 0.8750000000 15 16 1599.4100000000 146.7854037962 47 100 461.8510638297 False False 327 533 564 516 444 418 255 353 767 488 516 386 268 448 613 308 436 384 320 338 532 444 615 568 384 364 462 344 687 326 478 357 344 488 754 497 583 354 741 509 338 573 351 402 472 679 379 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 8467 1612.2600000000 133 8467 48 48 1611.9200000000 1612.5700000000 0.6500000000 276 342 0.8461538461 9 52 1612.2600000000 1974.3008070476 48 100 5196.3541666666 False False 1196 3136 6384 4546 2514 6825 7477 5165 3862 3863 6779 5617 11234 3494 3631 12157 3747 2886 2459 6780 7677 3208 6265 5456 3373 5379 6646 3313 2411 1528 6630 1835 15987 6373 2807 5399 4544 4446 2684 3197 6048 10319 9054 1373 4505 7737 3600 3879 8468 1616.7000000000 133 8468 53 51 1616.3200000000 1617.3100000000 0.9900000000 277 4098 0.5000000000 2 4 1616.7000000000 466.6084957389 51 100 322.1372549019 False False 583 686 422 267 299 330 419 339 58 226 242 465 126 429 387 174 94 507 127 573 449 365 379 214 468 287 258 183 398 284 516 225 372 358 735 132 107 187 383 286 240 211 462 100 443 337 400 308 220 139 230 8469 1620.4400000000 133 8469 31 30 1620.0700000000 1620.9500000000 0.8800000000 278 1841 0.3636363636 2 11 1620.3400000000 793.9680037842 30 100 397.9000000000 False False 255 417 532 661 609 59 124 546 274 425 703 249 351 82 578 930 267 375 364 434 81 623 320 392 337 645 334 318 450 202 8470 1625.9100000000 133 8470 62 39 1624.9900000000 1626.8000000000 1.8100000000 281 13547 1.0000000000 1 1 1625.9100000000 100.0000000000 39 100 86.2051282051 False False 79 141 90 94 54 73 74 88 86 77 81 90 62 67 104 85 174 89 88 75 67 77 77 109 93 72 59 87 87 111 83 75 74 138 86 59 79 71 87 8471 1631.7100000000 133 8471 66 54 1630.8800000000 1633.6800000000 2.8000000000 284 3059 1.5000000000 1 2 1631.5000000000 815.7544336477 54 100 418.5000000000 False False 268 530 440 324 398 381 285 860 317 100 468 697 608 364 521 262 80 506 374 646 510 382 434 327 380 333 437 475 564 454 158 257 678 390 163 302 179 182 500 243 172 364 648 467 161 1010 1114 395 458 541 403 328 157 604 53a5b1a2-9576-4133-b5c5-f31d97e015b3 Xylose Sugar (Pentose, aldose) M000579 101 D-(+)- C5H10O5 InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1 58-86-6 ChEBI:28518 C01394 xylose 89b91c55-3141-49b1-bdd0-4e09972644e8 Xylose (1MEOX) (4TMS) BP A166001 101 C18H45NO5Si4 True False False 1 8472 1639.7500000000 133 8472 50 48 1639.3700000000 1640.0100000000 0.6400000000 287 5583 0.8750000000 5 8 1639.7800000000 126.7212610542 48 100 351.1250000000 False False 305 549 292 341 256 346 284 387 345 538 314 329 314 424 539 254 496 245 248 99 675 247 449 346 303 206 432 319 296 268 318 314 655 331 354 322 409 221 440 271 428 337 298 138 246 433 507 386 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 8473 1644.9200000000 133 8473 50 50 1644.4100000000 1645.1000000000 0.6900000000 289 827 0.7111111111 8 45 1644.8600000000 795.0997895593 50 100 2590.1200000000 False False 3502 4460 2968 1952 3258 2863 4368 2483 1519 1072 3118 118 2876 3236 1398 610 3665 76 4229 4177 3980 5355 1242 2787 1577 3148 2293 4200 1572 2884 1721 3804 3556 2938 1016 817 1696 3574 1875 4010 942 3610 393 3224 3137 3174 4756 1857 792 1628 db2fe4cb-526c-491f-ba3a-67fb35d7b1ed D165453 A165011 101 True False False 1 8474 1653.0100000000 133 8474 51 49 1652.6200000000 1653.4700000000 0.8500000000 292 3252 1.0000000000 6 7 1653.0100000000 121.0213541749 49 100 391.8367346938 False False 331 628 418 433 429 392 440 447 310 315 461 445 461 338 339 554 377 543 419 294 331 499 432 467 378 424 443 535 384 338 409 306 292 382 364 423 354 359 282 486 209 114 454 489 316 420 358 256 322 8475 1660.9200000000 133 8475 8 8 1660.4800000000 1661.1200000000 0.6400000000 295 9496 1.0000000000 1 1 1660.9200000000 100.0000000000 8 100 100.3750000000 False False 83 177 81 66 112 71 158 55 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 8476 1665.0200000000 133 8476 50 49 1664.6500000000 1665.5300000000 0.8800000000 296 2415 0.8000000000 9 60 1665.0100000000 2218.1999766559 49 100 5670.0408163265 False False 1395 2921 11694 6252 4228 7527 4792 4921 4389 5831 6551 5028 8374 5876 7141 8471 3087 3753 2970 5865 8653 3893 10037 10254 4599 4168 8666 2248 3200 1743 9989 1413 12414 8243 5342 5860 6626 4754 4618 4260 5880 76 8082 6834 635 4751 9543 6958 3027 8477 1670.8800000000 133 8477 65 48 1670.0600000000 1671.6700000000 1.6100000000 298 11605 1.0000000000 1 1 1670.8800000000 100.0000000000 48 100 186.9583333333 False False 127 302 130 226 171 198 174 202 108 206 168 187 239 208 182 250 245 214 194 163 195 190 206 159 149 170 204 180 202 153 195 165 189 203 228 162 202 112 238 217 141 251 182 78 168 191 175 175 8478 1676.5300000000 133 8478 50 41 1676.0000000000 1677.0800000000 1.0800000000 303 12958 1.0000000000 1 1 1676.5300000000 100.0000000000 41 100 128.6097560975 False False 200 228 214 104 78 69 71 67 65 98 77 137 193 152 181 77 162 291 131 112 96 157 150 94 127 136 183 108 96 191 72 51 76 120 70 72 174 74 190 127 202 bd653469-55dc-4409-8ae5-a49fd4373018 NA170001 (classified unknown) A170001 101 True False False 1 8479 1681.3600000000 133 8479 48 48 1681.1100000000 1681.6300000000 0.5200000000 304 1755 0.8800000000 8 25 1681.3400000000 538.7717517145 48 100 1205.6458333333 False False 983 2424 976 1057 1007 988 1227 1104 823 1608 1051 993 1213 1180 1551 1556 1054 1330 1317 804 1691 1245 1042 1112 1199 1243 1088 1207 1198 1151 1084 1026 1616 1034 1234 1023 1043 1040 1546 1423 1343 1240 1231 992 943 1162 1437 1032 8480 1690.7800000000 133 8480 51 51 1690.3600000000 1691.0300000000 0.6700000000 309 4612 1.0000000000 1 2 1690.8200000000 330.1814524032 51 100 1751.2352941176 False False 1027 1123 1359 3509 1639 2317 2195 57 2156 63 407 667 2277 3434 3303 2086 1241 2559 1184 2511 2254 179 1088 1307 2570 2853 1582 1456 2682 1921 2180 1276 4211 1020 1322 2206 2310 1631 2430 1518 1115 2380 74 894 2644 2052 436 1674 2321 1401 1212 8c6b7be8-b232-4698-bae7-bb468fbf8af7 Glucose, 1,6-anhydro, beta-D- Sugar (Hexose, aldose, anhydride) M000248 101 D- C6H10O5 InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3+,4-,5+,6-/m0/s1 498-07-7 1,6-anhydroglucose 854cdbea-d411-4b0d-9491-e4023fb91683 Glucose, 1,6-anhydro-, beta- (3TMS) A172001 101 C15H34O5Si3 7449-14-1 True False False 1 8481 1698.6500000000 133 8481 55 55 1698.2100000000 1698.8600000000 0.6500000000 315 3196 0.6666666666 4 9 1698.6600000000 911.5159006651 55 100 542.0000000000 False False 1172 1796 992 375 437 574 355 329 687 402 378 302 258 573 224 528 465 323 600 291 195 1457 521 326 685 574 435 374 609 420 457 577 547 290 649 687 922 569 638 359 560 617 734 327 290 418 361 622 325 299 609 677 570 677 372 8482 1702.1200000000 133 8482 40 40 1701.6400000000 1702.4400000000 0.8000000000 316 9902 1.0000000000 1 1 1702.1200000000 100.0000000000 40 100 519.6250000000 False False 130 1172 1393 602 198 411 111 320 155 274 407 97 124 369 1143 904 1349 85 136 784 264 1338 91 304 165 109 150 1704 227 186 396 119 223 1121 571 666 2265 212 242 268 8483 1705.0800000000 133 8483 30 30 1704.6700000000 1705.6000000000 0.9300000000 318 11140 1.0000000000 1 1 1705.0800000000 100.0000000000 30 100 1489.2000000000 False False 3267 1009 1651 1371 2712 3012 1037 142 1819 973 1739 2377 395 1713 1373 1426 184 4941 2159 1543 561 1467 940 1021 161 2485 1079 1637 309 173 8484 1707.6900000000 133 8484 53 53 1707.4500000000 1707.9000000000 0.4500000000 319 12329 1.0000000000 1 1 1707.6900000000 100.0000000000 53 100 10216.9056603774 False False 11683 13468 13293 6580 9589 6963 8963 10093 8217 11030 14120 16380 7803 11123 6877 8516 7643 11130 8877 12008 13299 10093 9021 6113 18750 14119 9197 11016 8887 8833 7079 10143 6662 17263 5037 15120 14609 7280 7773 10336 7163 8057 11705 10221 10405 9481 9438 10677 13590 9089 9337 9588 7759 8829a273-5a01-4823-81c7-7063faa276c1 D171803 A171025 101 True False False 1 8485 1715.9900000000 133 8485 56 53 1715.5600000000 1716.2400000000 0.6800000000 322 3594 0.9090909090 1 11 1716.0000000000 1466.6024140658 53 100 2781.6981132075 False False 3010 1929 2891 5184 2804 3540 3355 229 4071 105 1049 834 158 4023 5496 5020 3129 1900 3700 202 2650 4109 3467 515 1467 2279 3908 4814 2780 2290 4369 4002 3364 2247 6748 2624 2114 3154 3632 2568 3999 2489 1715 3092 158 1383 3532 3380 958 2963 3925 2020 2086 c58e0717-cc79-44c4-84ae-5874893a1364 NA A174005 101 True False False 1 8486 1720.4500000000 133 8486 48 48 1720.1900000000 1720.7200000000 0.5300000000 324 3107 0.6666666666 4 30 1720.4500000000 693.7120937764 48 100 1194.2291666666 False False 1522 779 1760 769 1390 1082 1377 2102 1128 333 1633 1365 938 808 615 740 1456 1408 1246 3377 459 899 857 2769 1709 987 1272 2294 674 1538 1422 1229 503 1445 882 1186 1001 1509 585 1086 660 734 1076 273 1637 1091 662 1056 8487 1725.3800000000 133 8487 48 48 1725.0000000000 1725.6200000000 0.6200000000 327 1338 4.0000000000 1 1 1725.3800000000 100.0000000000 48 100 961.5208333333 False False 1094 2877 1511 771 789 736 979 966 310 745 1002 718 1135 668 807 1613 1570 1839 1239 121 828 1853 720 923 675 1285 743 1345 800 1089 658 1119 686 466 728 1037 752 861 715 1288 406 1007 1000 1230 659 716 511 563 8488 1729.8400000000 133 8488 15 13 1729.4800000000 1730.2800000000 0.8000000000 328 7395 1.0000000000 1 1 1729.8400000000 100.0000000000 13 100 72.6153846153 False False 77 79 54 66 81 75 89 70 62 76 71 73 71 8489 1736.7800000000 133 8489 49 49 1736.5300000000 1737.2000000000 0.6700000000 331 7118 0.5000000000 1 4 1736.8000000000 792.7722333739 49 100 2523.4081632653 False False 2715 4155 3209 3391 2208 2605 2625 3162 1324 1719 3011 3531 3436 2524 2139 2836 3003 3296 2768 1005 2186 2505 2841 3330 2261 2397 2846 3097 2355 2200 3941 2347 2182 2489 2526 2383 2737 2056 2010 2746 69 1607 2569 2618 1875 2315 2639 2019 1839 8490 1745.5100000000 133 8490 54 53 1745.0800000000 1745.7500000000 0.6700000000 333 2235 0.6666666666 1 3 1745.5100000000 8181.9910551686 53 100 4294.6226415094 False False 4191 2699 4557 6432 4410 4543 5221 196 6427 183 3253 1855 129 5672 6878 6076 4915 3463 4571 255 3453 5570 4955 6905 2948 3436 5281 8418 4928 3845 5624 6722 4769 4328 8499 3129 3264 6399 4964 4047 4808 5289 3210 5394 260 2842 4867 4489 1732 5244 4802 3674 3594 8491 1752.7600000000 133 8491 55 55 1752.2500000000 1753.3000000000 1.0500000000 335 10278 1.0000000000 1 2 1752.7600000000 273.3593058719 55 100 1055.1272727272 False False 1987 3699 1535 867 923 784 941 608 895 702 1298 951 706 977 216 819 934 761 659 901 1311 2432 764 904 4222 926 995 779 938 835 899 773 899 731 1374 775 1978 832 929 750 842 675 768 863 1049 1050 641 175 1008 932 1717 782 785 758 778 8492 1756.8800000000 133 8492 53 53 1756.6300000000 1757.6100000000 0.9800000000 337 5605 1.0000000000 1 2 1756.7800000000 356.2505701936 53 100 2587.6603773584 False False 2955 2324 2684 4816 2468 3157 3624 154 3864 127 582 730 87 3676 4857 4602 2807 1467 3600 94 2968 3943 3370 290 1177 2353 3441 4292 2587 2384 3683 4086 3218 2308 5537 2870 1679 2736 3286 2661 3541 2573 1344 3272 186 968 3747 3103 1173 2833 3278 1558 2026 8493 1764.2400000000 133 8493 14 12 1763.5300000000 1764.5600000000 1.0300000000 339 12861 1.0000000000 1 1 1764.2400000000 100.0000000000 12 100 160.5000000000 False False 81 350 122 149 519 99 53 67 166 63 181 76 8494 1767.9600000000 133 8494 55 52 1767.4700000000 1768.3900000000 0.9200000000 339 14661 1.0000000000 1 1 1767.9600000000 100.0000000000 52 100 2456.4038461538 False False 2177 1807 2498 4985 2501 2491 3218 63 3269 91 423 352 3695 5395 4854 2263 325 3974 65 2382 3808 3339 354 110 1713 3872 4088 2481 2239 4292 3760 3708 2143 5416 2254 321 3392 3874 2489 3406 2310 1104 3312 117 893 3922 3444 760 2366 2221 1456 1941 8495 1774.9000000000 133 8495 48 48 1774.2400000000 1775.1600000000 0.9200000000 340 4880 1.0000000000 1 1 1774.9000000000 100.0000000000 48 100 975.9375000000 False False 1652 422 1410 792 1055 909 1037 1416 640 303 1187 1353 975 643 749 514 1059 1145 1111 1118 451 757 941 2072 1097 795 1106 1719 692 1288 1502 1169 628 1297 962 944 755 1100 697 946 612 687 805 303 1398 899 845 888 8496 1783.7400000000 133 8496 74 46 1782.7000000000 1785.0800000000 2.3800000000 342 6615 1.0000000000 1 1 1783.7400000000 100.0000000000 46 100 129.8478260869 False False 140 158 112 160 71 116 123 167 206 111 173 97 106 94 69 140 115 79 255 63 83 190 114 97 81 206 99 145 113 122 112 111 99 123 83 135 112 106 107 66 95 603 129 80 90 117 8497 1789.4700000000 133 8497 50 50 1789.2100000000 1789.8900000000 0.6800000000 345 2713 5.0000000000 1 1 1789.4700000000 100.0000000000 50 100 1292.9400000000 False False 785 969 812 1405 1095 1435 1370 1451 1261 1532 1356 1550 1561 1564 1747 1574 69 800 1317 1317 1183 1866 1447 1547 1247 1292 1186 1625 1546 1434 910 1515 840 1798 1244 1563 1238 1526 1146 1705 1494 64 1355 1296 1361 656 1299 1526 1564 1204 8f5d336a-442d-434a-9fb0-e400ff74e343 Citric acid Acid (Tricarboxylic) M000069 101 no C6H8O7 InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) 77-92-9 ChEBI:30769 C00158 citrate 5cb91881-3359-4fbb-a8e4-dd2f007f01ba Citric acid (4TMS) A182004 101 C18H40O7Si4 True False False 1 8498 1802.5500000000 133 8498 46 46 1801.9500000000 1803.0900000000 1.1400000000 347 2940 0.8550724637 2 69 1802.5500000000 6264.5724245833 46 100 50906.0000000000 False False 31315 42177 55878 57408 37068 39199 74176 92308 50852 52318 32415 58348 100904 35772 69573 30291 30666 32107 112539 44469 69563 64028 27958 40257 63362 40216 48622 28314 42121 16868 86025 52432 40578 36540 47272 27354 90746 39901 56407 31266 41048 50169 44632 66343 73094 36777 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 8499 1811.5800000000 133 8499 49 49 1811.2800000000 1812.3700000000 1.0900000000 348 162 0.9237288135 1 118 1811.6000000000 35800.0913200173 49 100 275676.5102040820 False False 267411 263156 273451 245963 265250 246499 261965 269170 304422 363967 269210 246110 267886 265474 423958 264963 269637 266583 268053 266586 372910 275830 309196 270143 253667 246497 273473 266008 266747 257769 247527 268342 368383 276254 283768 266456 262674 278461 371655 268025 326186 60 248049 268712 265753 269682 293011 330137 253060 8500 1815.7900000000 133 8500 38 37 1814.7000000000 1816.7600000000 2.0600000000 348 319 28.0000000000 1 1 1815.7900000000 100.0000000000 37 100 174611.0810810810 False False 220131 33048 208777 175300 185489 166373 221188 108 250198 125 76 220839 202 23483 228307 269786 314 203084 272339 260449 265698 277593 218209 198038 209398 256784 196245 174679 228528 211199 232104 207305 134 173853 211014 228652 231561 8501 1825.3400000000 133 8501 412 48 1817.4100000000 1830.7400000000 13.3300000000 352 14783 1.0000000000 1 1 1825.3400000000 100.0000000000 48 100 5828.3750000000 False False 419 266474 295 235 223 197 189 279 617 83 293 288 239 144 218 265 345 297 215 2081 132 277 219 229 183 219 209 290 177 232 287 300 103 480 154 192 229 315 203 175 158 172 311 394 265 192 135 134 8502 1832.6100000000 133 8502 68 48 1831.1800000000 1833.6000000000 2.4200000000 353 5300 1.0000000000 1 1 1832.6100000000 100.0000000000 48 100 319.8541666666 False False 319 616 374 201 338 258 472 435 113 300 300 289 252 236 398 569 360 421 382 258 400 423 279 174 255 351 275 430 317 179 255 260 390 362 355 182 176 408 376 448 228 438 300 175 283 78 353 312 8503 1835.0200000000 133 8503 28 23 1834.4100000000 1836.0300000000 1.6200000000 354 7540 1.0000000000 1 1 1835.0200000000 100.0000000000 23 100 108.3043478260 False False 75 133 95 76 111 72 147 81 83 183 152 147 71 141 88 85 110 169 108 52 83 158 71 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 8504 1839.8400000000 133 8504 48 48 1839.3400000000 1840.5600000000 1.2200000000 358 1898 0.7540983606 8 61 1839.8300000000 2018.0013028565 48 100 6900.7083333333 False False 5926 11381 6964 5358 7982 8466 6684 6874 2490 5860 10315 7520 8693 7499 5984 8182 7189 7508 6893 5859 5366 9520 8264 11811 6277 6357 7358 8161 6162 7195 6997 4225 4931 5671 7056 8420 8335 5119 3549 7174 3832 6977 8500 1857 8257 9868 4169 6199 8505 1843.9000000000 133 8505 44 41 1843.3400000000 1844.5000000000 1.1600000000 360 10015 1.0000000000 1 1 1843.9000000000 100.0000000000 41 100 119.9756097560 False False 77 132 119 177 104 78 104 217 89 58 112 83 101 101 191 52 168 173 192 136 105 168 168 104 84 136 111 146 168 127 85 87 103 79 122 89 180 112 78 121 82 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 8506 1848.4200000000 133 8506 50 50 1848.0800000000 1848.8600000000 0.7800000000 362 2151 0.8630136986 4 73 1848.4500000000 3796.2387048176 50 100 10747.0600000000 False False 16438 36774 17304 5971 5691 7495 4716 9228 4563 14105 6525 3861 11120 11087 10492 9291 66774 14055 6905 8457 16460 8337 8074 9615 6908 6086 9788 12942 2860 15915 5938 14101 16481 6375 7535 9361 7816 5955 14842 8429 101 9624 111 9929 5085 11119 7349 10039 11059 8267 8507 1854.5000000000 133 8507 48 48 1854.0200000000 1854.8900000000 0.8700000000 365 2288 0.4000000000 3 10 1854.5200000000 1242.2974287496 48 100 2244.6875000000 False False 1542 3871 1570 2813 2852 2292 3074 3029 1731 628 3812 3169 2733 1553 1168 3426 137 2926 2993 1897 832 3758 2360 2813 2623 2626 2144 2385 2884 1471 3162 1905 616 2834 1973 2552 2073 3017 663 2990 631 2647 3679 1727 2353 1859 865 1087 8508 1857.8800000000 133 8508 64 53 1857.0500000000 1858.4700000000 1.4200000000 365 12989 1.0000000000 1 1 1857.8800000000 100.0000000000 53 100 2026.7547169811 False False 1283 4487 5868 323 306 249 125 105 739 140 215 2341 55 412 215 594 719 3615 730 161 30123 1000 561 2402 6952 779 436 436 405 2539 453 306 5302 536 1244 6979 481 481 631 340 241 6010 280 226 3767 69 734 258 1205 387 2604 4035 2534 8509 1861.9800000000 133 8509 20 17 1860.8700000000 1862.4700000000 1.6000000000 367 14139 1.0000000000 1 1 1861.9800000000 100.0000000000 17 100 149.1764705882 False False 72 84 118 60 1199 64 97 75 98 60 124 92 98 59 90 62 84 8510 1863.1000000000 133 8510 7 7 1863.0000000000 1863.4000000000 0.4000000000 368 5140 1.0000000000 1 1 1863.1000000000 100.0000000000 7 100 91.2857142857 False False 78 180 60 97 80 61 83 8511 1866.7200000000 133 8511 101 51 1865.4800000000 1869.4900000000 4.0100000000 370 6751 1.0000000000 1 1 1866.7200000000 100.0000000000 51 100 426.4901960784 False False 386 1165 459 229 358 667 386 415 114 225 391 607 407 507 381 572 359 108 783 542 355 563 356 578 409 973 260 359 345 392 196 446 442 351 404 493 273 500 599 436 330 302 99 279 284 428 196 766 685 390 201 8512 1869.9300000000 133 8512 12 12 1869.8000000000 1870.2800000000 0.4800000000 371 8045 1.0000000000 1 1 1869.9300000000 100.0000000000 12 100 85.9166666666 False False 60 110 66 61 82 62 60 128 77 117 106 102 8513 1874.8500000000 133 8513 47 47 1874.5800000000 1875.4500000000 0.8700000000 372 806 3.0000000000 1 1 1874.8500000000 100.0000000000 47 100 5231.5319148936 False False 9883 16906 8484 2979 2514 3200 58 4448 865 3825 3119 2204 4672 3208 3692 4207 114 32001 18040 3456 6278 3943 2796 5528 3019 3289 3532 11001 2035 8358 8000 6572 2329 3001 4539 2513 3835 4752 116 3331 4020 2681 8453 3468 3601 3929 3088 8514 1876.7600000000 133 8514 18 17 1875.7700000000 1877.1400000000 1.3700000000 372 810 2.0000000000 1 1 1876.7600000000 100.0000000000 17 100 3523.7058823529 False False 3340 3225 63 1927 2898 2332 2623 9212 2998 3397 9081 1876 5416 2070 2504 4486 2455 8515 1877.9400000000 133 8515 8 8 1877.7500000000 1878.2700000000 0.5200000000 372 13702 1.0000000000 1 1 1877.9400000000 100.0000000000 8 100 178.7500000000 False False 175 102 172 201 284 73 155 268 8516 1883.6200000000 133 8516 52 41 1882.5600000000 1884.6100000000 2.0500000000 373 14913 1.0000000000 1 1 1883.6200000000 100.0000000000 41 100 191.8048780487 False False 242 108 99 155 55 96 380 784 363 176 98 208 116 185 492 134 90 132 189 97 67 228 161 79 164 242 108 248 149 141 147 71 122 645 54 84 178 423 129 91 134 8517 1889.1200000000 133 8517 17 14 1888.2400000000 1889.5200000000 1.2800000000 376 5186 0.6666666666 1 3 1888.8400000000 126.5458366592 14 100 154.5000000000 False False 77 172 94 226 70 70 956 72 66 94 67 70 54 75 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 0a2b3536-2245-4c0e-bdbc-495766eeec67 Glucose (1MEOX) (5TMS) BP A191001 101 C22H55NO6Si5 True False False 1 8518 1895.5800000000 133 8518 48 48 1895.1600000000 1895.7700000000 0.6100000000 380 577 0.6153846153 6 13 1895.5100000000 362.7799339432 48 100 1273.9166666666 False False 1905 3857 1629 733 623 843 596 939 472 1225 796 528 997 990 1165 1025 6721 3606 775 815 1501 802 760 1431 673 764 1021 3399 492 1610 764 1698 1604 725 834 883 745 628 1453 965 916 1094 597 1833 725 951 1108 932 8519 1902.1400000000 133 8519 50 48 1901.1800000000 1902.5900000000 1.4100000000 382 8868 1.0000000000 1 1 1902.1400000000 100.0000000000 48 100 782.3958333333 False False 480 1074 449 694 1081 696 854 632 718 786 943 674 1026 917 748 854 553 771 717 2352 765 825 876 1116 960 812 784 707 529 872 667 345 596 648 891 742 655 529 555 875 595 760 1112 244 744 986 545 801 ed1d1e61-fefb-430a-afdc-d1f4a957fc3d Mannitol Polyol (Hexitol) M000687 101 D- C6H14O6 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 69-65-8 ChEBI:16899 C00392 mannitol 17ebbe6c-f35a-4ae9-bb74-8f669ec70581 Mannitol (6TMS) A193002 101 C24H62O6Si6 True False False 1 8520 1907.8300000000 133 8520 49 43 1906.9400000000 1908.5700000000 1.6300000000 385 5350 0.2000000000 4 15 1907.7600000000 879.2058839970 43 100 314.3953488372 False False 801 1828 792 189 125 169 169 376 205 70 233 184 236 116 80 183 1078 389 254 87 321 83 310 222 336 87 383 552 191 904 93 213 119 253 103 304 161 114 160 587 179 146 134 8521 1912.8500000000 133 8521 51 48 1912.0500000000 1914.4800000000 2.4300000000 386 11375 1.0000000000 1 1 1912.8500000000 100.0000000000 48 100 974.7708333333 False False 266 832 1063 1080 299 78 3478 398 1338 1201 55 1125 1873 674 843 1283 1424 1868 232 1551 912 879 1381 535 1424 948 402 1493 352 1851 991 1323 1250 827 219 892 347 1300 1325 211 640 216 908 1306 865 1572 964 495 8522 1916.3800000000 133 8522 24 24 1915.6000000000 1917.2100000000 1.6100000000 387 12610 1.0000000000 1 1 1916.3800000000 100.0000000000 24 100 4271.2500000000 False False 12531 26277 6344 269 3134 152 144 8791 91 117 158 3311 2976 2653 1586 10829 12495 3335 706 86 69 6309 81 66 8523 1924.1600000000 133 8523 10 8 1923.3600000000 1924.6900000000 1.3300000000 390 13152 1.0000000000 1 1 1924.1600000000 100.0000000000 8 100 89.1250000000 False False 86 57 124 71 99 113 98 65 79a3773a-2d31-4e93-810d-9f040895a4ab NA A194006 101 True False False 1 8524 1929.7300000000 133 8524 48 48 1929.4200000000 1930.2700000000 0.8500000000 391 3215 0.8571428571 6 21 1929.7900000000 624.1593736339 48 100 2124.3333333333 False False 1429 2922 1417 2051 2459 1937 2185 1445 1500 3224 2404 1900 2301 2496 2449 2273 1659 1736 1839 3401 2523 2290 2688 2553 2282 1850 2231 1916 2250 2287 2054 1054 2147 1868 2602 1870 2253 1582 2159 2046 2030 2391 2608 386 2019 2856 1995 2151 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 8525 1939.9300000000 133 8525 48 48 1939.2500000000 1940.4500000000 1.2000000000 397 1378 0.7956204379 2 137 1939.9200000000 44007.7052805345 48 100 221019.5416666670 False False 268369 343728 211802 177425 227665 217280 297480 321262 113706 75930 253540 223564 309337 161151 64537 376363 205424 357430 356373 400614 71520 368612 129290 251518 279057 341774 140297 355598 169377 245202 168845 237235 62759 147601 188192 291400 162295 313326 59765 346129 50204 215646 233355 225715 240850 129041 47829 173526 8526 1946.1300000000 133 8526 47 47 1945.6200000000 1946.6000000000 0.9800000000 399 394 0.2978723404 1 47 1946.0800000000 10378.2128473842 47 100 2678.4893617021 False False 11342 24716 6609 909 665 959 1799 2211 1493 598 1742 1575 1402 497 886 430 10207 832 470 866 2169 556 3846 674 1328 631 1852 856 8620 1120 9691 800 705 736 1800 919 1714 698 429 427 1675 937 10080 1121 851 700 746 8527 1952.6200000000 133 8527 74 46 1950.1500000000 1953.4400000000 3.2900000000 400 8246 1.0000000000 1 1 1952.6200000000 100.0000000000 46 100 197.4565217391 False False 82 107 179 189 86 144 62 316 263 178 95 135 230 158 212 255 148 127 181 150 257 65 318 178 221 351 292 105 120 80 128 174 233 71 200 120 195 213 220 265 161 1087 107 184 79 362 8528 1961.5800000000 133 8528 51 48 1961.1200000000 1962.3400000000 1.2200000000 403 9521 1.0000000000 1 1 1961.5800000000 100.0000000000 48 100 754.4166666666 False False 1310 2487 1953 500 368 646 763 1548 346 764 932 669 576 453 457 620 2077 596 596 475 664 1002 460 1057 490 626 517 1169 527 994 535 820 477 681 397 614 424 971 564 629 349 556 628 805 777 622 365 356 8529 1970.2300000000 133 8529 94 47 1968.6200000000 1971.8000000000 3.1800000000 405 10851 1.0000000000 1 1 1970.2300000000 100.0000000000 47 100 131.4468085106 False False 76 125 99 112 79 116 187 163 126 133 165 153 135 153 133 176 125 166 149 199 174 123 122 131 159 145 95 126 101 159 114 156 132 145 148 149 118 151 146 86 114 70 63 107 134 136 104 ef258448-bb27-433e-84f8-8891061b9358 Galactonic acid Acid (Hexonic) M000596 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1 576-36-3 ChEBI:16534 C00880 galactonate fd9fb30f-5f8d-486c-815c-90749331bb20 Galactonic acid (6TMS) A199002 101 C24H60O7Si6 True False False 1 8530 1977.2000000000 133 8530 48 48 1976.9000000000 1977.4400000000 0.5400000000 407 128 0.8800000000 7 50 1977.1600000000 1330.0380492515 48 100 2878.9375000000 False False 2158 4307 2712 2715 2838 2954 2840 2944 2246 3199 3430 2837 3307 2704 3282 3715 2535 3299 2912 1466 3521 3547 3316 3474 2519 2566 3276 3591 2839 2313 2570 1724 3000 2610 3009 2766 2872 2151 3178 3346 2159 2960 3243 2532 2654 3012 2731 2310 c48e2479-ae80-43fd-8aeb-fc691d866f5b NA A199009 101 C22H54O6Si5 True False False 1 8531 1986.7600000000 133 8531 48 48 1986.4000000000 1987.0100000000 0.6100000000 411 683 0.6666666666 2 24 1986.7200000000 1777.5491847923 48 100 4585.9166666666 False False 5656 11391 5322 3722 4288 3887 5295 6715 2326 1783 5419 3895 5966 3144 1409 8688 5564 8376 7591 9072 1562 7730 2453 4815 5257 6874 2689 7033 3481 5116 3413 5140 1249 3060 3217 5634 3227 5788 1377 6208 1116 3868 4565 4804 4204 2469 1086 3180 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 8532 1997.3900000000 133 8532 47 47 1996.8700000000 1997.8800000000 1.0100000000 413 453 0.8606557377 6 122 1997.3900000000 6031.6760417684 47 100 25743.8297872340 False False 43366 61736 17741 20906 22685 29675 31932 10645 21361 36068 25031 25304 19015 22427 28822 54905 30797 25267 6151 25313 42618 21373 34188 17162 25068 20330 36051 24494 27253 20717 25974 23322 15337 20338 23259 19816 20082 23842 29545 12188 21491 30522 39444 23941 19713 17479 15266 8533 2005.3300000000 133 8533 46 41 2004.8800000000 2005.9800000000 1.1000000000 415 7109 1.0000000000 1 1 2005.3300000000 100.0000000000 41 100 261.3658536585 False False 358 588 335 212 207 208 285 374 74 226 227 353 73 458 288 392 371 310 81 422 276 384 133 318 155 289 187 317 60 120 207 333 197 297 340 214 284 274 247 156 86 8534 2017.2000000000 133 8534 55 35 2016.2400000000 2018.4300000000 2.1900000000 420 8423 1.0000000000 1 1 2017.2000000000 100.0000000000 35 100 105.1714285714 False False 104 155 112 124 64 72 112 80 75 87 124 136 97 129 80 208 72 75 92 109 84 101 57 147 95 139 98 118 96 92 67 160 135 108 77 8535 2026.6600000000 133 8535 54 49 2025.9300000000 2027.2000000000 1.2700000000 423 3824 3.0000000000 1 1 2026.6600000000 100.0000000000 49 100 282.7551020408 False False 186 446 304 319 277 283 288 348 258 338 344 223 321 332 361 378 223 358 292 196 372 430 370 278 214 212 370 248 276 171 275 189 288 301 257 224 254 230 321 361 205 84 255 388 242 271 257 229 208 8536 2044.2000000000 133 8536 57 55 2043.6000000000 2044.6200000000 1.0200000000 429 11562 1.0000000000 1 1 2044.2000000000 100.0000000000 55 100 557.9272727272 False False 249 421 532 477 516 537 572 563 587 707 422 643 452 435 322 308 455 547 864 475 535 537 483 575 616 393 332 2364 581 562 592 519 561 493 475 572 560 347 657 399 528 639 601 728 472 736 701 459 342 365 514 700 610 422 632 8537 2061.5400000000 133 8537 40 28 2060.9100000000 2062.4300000000 1.5200000000 435 12656 1.0000000000 1 1 2061.5400000000 100.0000000000 28 100 135.4285714285 False False 157 70 132 97 82 139 180 101 169 117 137 198 211 55 138 210 235 64 66 174 123 149 149 82 103 214 162 78 8538 2070.8200000000 133 8538 48 48 2070.4500000000 2071.0900000000 0.6400000000 438 2804 0.8369565217 7 92 2070.8100000000 2545.7089014659 48 100 5768.0416666666 False False 5006 10082 5617 6026 5918 5263 6677 6123 4741 5479 6339 5427 6897 6027 4049 7958 5867 6577 6515 7830 4314 7178 6220 7757 4848 6086 6062 7158 5966 3802 5688 5084 3540 5334 5659 5987 5387 5397 4174 7862 2895 5604 5821 4867 5815 4839 3932 5172 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 8539 2078.5000000000 133 8539 48 48 2078.0000000000 2078.9100000000 0.9100000000 441 3994 0.8066298342 6 181 2078.5000000000 32229.2243009816 48 100 120938.6458333330 False False 69317 145559 69014 118943 117750 118440 153142 136573 113149 107775 116970 131315 149165 130108 91162 173527 64685 151510 156742 168153 100943 153972 117583 141447 156122 142689 122263 191586 119391 86049 115632 63589 93622 107255 137629 141177 132993 124688 91422 160131 69791 124011 117461 63499 120898 118438 78024 129751 12d39077-7a6c-4ba8-9ebb-cfff87cd9770 NA211001 A211001 101 True False False 1 8540 2089.9200000000 133 8540 48 48 2089.5300000000 2090.2900000000 0.7600000000 445 858 0.8275862068 9 29 2090.0000000000 5375.3950197585 48 100 3240.3541666666 False False 4036 8984 4212 2997 2767 2948 3088 3351 1605 2929 3678 2905 3258 3004 2904 3723 5613 3471 3451 2396 3325 3659 2736 3850 2906 3178 2639 3885 2712 3687 2858 3796 2824 2656 3039 3113 2975 2468 2850 3764 2027 3106 3054 2154 2956 3038 2293 2669 8541 2097.3400000000 133 8541 10 9 2096.9400000000 2097.8800000000 0.9400000000 446 6231 1.0000000000 1 1 2097.3400000000 100.0000000000 9 100 66.7777777777 False False 54 74 85 63 58 59 92 60 56 8542 2100.7900000000 133 8542 37 27 2100.2000000000 2101.8500000000 1.6500000000 447 7738 1.0000000000 1 1 2100.7900000000 100.0000000000 27 100 124.4074074074 False False 112 108 76 154 201 79 121 125 150 167 70 76 141 145 83 106 134 118 76 171 138 85 77 66 136 86 358 8543 2105.5900000000 133 8543 57 46 2104.6600000000 2106.3600000000 1.7000000000 449 9539 1.0000000000 1 1 2105.5900000000 100.0000000000 46 100 170.8478260869 False False 173 374 177 152 129 150 187 135 183 139 200 182 183 168 193 141 193 297 99 171 201 156 172 163 221 117 254 160 193 179 167 185 135 171 132 131 162 163 124 121 232 193 117 162 140 82 8544 2112.3400000000 133 8544 62 48 2111.6500000000 2113.0200000000 1.3700000000 450 4300 3.0000000000 1 1 2112.3400000000 100.0000000000 48 100 239.5625000000 False False 270 546 197 220 205 200 192 199 127 255 221 190 239 266 269 263 340 336 210 172 294 194 219 341 221 176 238 377 134 313 246 255 328 154 232 193 211 160 361 260 275 210 175 182 135 242 230 226 0aeccb48-4fb5-4c79-8e80-2bfdc2703b65 NA A214003 101 True False False 1 8545 2118.8500000000 133 8545 50 48 2118.1600000000 2119.5100000000 1.3500000000 452 1798 0.6250000000 5 8 2118.8500000000 184.2145420358 48 100 427.3750000000 False False 469 1132 307 360 325 328 324 286 185 553 363 305 383 521 455 357 612 551 343 204 567 357 436 711 349 343 387 712 263 495 401 565 626 274 464 271 390 230 694 581 459 446 303 340 261 396 426 404 8546 2130.2100000000 133 8546 48 48 2130.0100000000 2130.7700000000 0.7600000000 456 2650 0.8958333333 7 48 2130.2300000000 938.0261785147 48 100 2557.6875000000 False False 2786 2665 2706 2647 2207 2638 2572 2871 2426 2540 2769 2654 2648 2391 2333 2660 2942 2742 2711 3084 2487 3077 2640 2757 2131 2582 2708 2910 2591 2126 2555 2608 2189 2390 2480 2805 2693 2649 2486 2925 1604 2488 2364 2240 2537 2428 2156 2171 8547 2136.7900000000 133 8547 48 48 2136.2400000000 2137.2500000000 1.0100000000 457 1624 0.9180327868 4 61 2136.8000000000 2461.8910145145 48 100 115684.1666666670 False False 124306 75961 119557 124190 117200 121893 115159 121480 121603 117197 121240 119544 115023 117545 125200 104117 110037 118620 111556 101522 125129 110746 119002 108968 117455 109478 112770 112955 121817 111416 122163 121288 111429 121988 123449 121935 126302 119365 123330 107398 83391 118747 113208 112408 125276 121693 116753 110031 8548 2151.4400000000 133 8548 50 48 2150.6900000000 2151.8200000000 1.1300000000 462 4447 5.0000000000 1 1 2151.4400000000 100.0000000000 48 100 727.3125000000 False False 716 1535 837 762 592 710 802 666 569 584 714 776 754 667 530 878 768 1017 821 1083 563 1070 731 997 711 860 666 1085 693 602 654 678 502 660 630 735 568 581 511 759 383 678 732 523 739 651 525 643 8549 2156.5700000000 133 8549 38 31 2156.0500000000 2157.6100000000 1.5600000000 463 8563 1.0000000000 1 1 2156.5700000000 100.0000000000 31 100 101.0000000000 False False 108 178 77 88 90 115 83 89 59 79 110 150 84 69 132 94 98 122 183 71 90 68 71 66 84 66 155 82 99 163 108 d4756d31-7fa6-4d7f-80cf-c84044571903 Glycerophosphoglycerol Polyol (Phosphate) M000834 101 no C6H15O8P InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12) ChEBI:5457 C03274 c0b6329f-b055-480b-8da0-d13dc42f7e27 Glycerophosphoglycerol (5TMS) A218002 101 C21H55O8PSi5 True False False 1 8550 2165.3200000000 133 8550 56 46 2164.8800000000 2166.0800000000 1.2000000000 466 5753 0.3000000000 6 10 2165.3600000000 530.9516316800 46 100 246.6304347826 False False 147 248 399 190 287 260 269 207 228 225 205 295 225 453 314 141 304 205 299 206 171 236 319 191 139 226 330 273 338 140 247 474 292 252 287 253 285 202 97 243 158 150 168 315 342 110 8551 2174.2700000000 133 8551 57 48 2173.7700000000 2174.8000000000 1.0300000000 467 11081 1.0000000000 1 1 2174.2700000000 100.0000000000 48 100 209.7500000000 False False 171 296 199 141 216 259 246 229 187 175 240 176 207 215 238 276 179 300 237 324 175 252 184 258 153 259 234 259 154 118 254 75 224 235 183 184 237 227 203 213 127 190 184 60 275 232 210 198 8552 2192.2800000000 133 8552 74 44 2189.9500000000 2193.4400000000 3.4900000000 472 12752 1.0000000000 1 1 2192.2800000000 100.0000000000 44 100 122.4318181818 False False 116 199 100 166 138 174 177 94 88 92 166 110 69 203 92 206 188 175 79 83 147 177 52 111 95 72 126 86 123 70 236 106 98 73 94 100 180 112 76 94 108 102 142 92 8553 2199.7000000000 133 8553 85 52 2198.7400000000 2200.8900000000 2.1500000000 475 14034 1.0000000000 1 1 2199.7000000000 100.0000000000 52 100 109.5961538461 False False 62 159 126 120 118 115 114 116 66 121 81 120 107 99 81 95 118 133 89 100 97 109 175 104 125 113 128 64 88 109 128 152 119 125 112 90 100 76 117 143 93 141 120 85 96 111 106 121 99 111 98 104 8554 2206.1600000000 133 8554 41 32 2205.0000000000 2206.9600000000 1.9600000000 476 15043 1.0000000000 1 1 2206.1600000000 100.0000000000 32 100 108.7500000000 False False 132 195 144 112 76 102 70 89 66 142 176 63 228 131 88 102 72 109 190 71 104 160 128 109 66 72 75 78 82 76 95 77 8555 2216.4400000000 133 8555 47 47 2215.9800000000 2216.8800000000 0.9000000000 477 1371 5.0000000000 1 2 2216.3900000000 178.4354154401 47 100 717.6170212765 False False 631 1066 625 724 669 650 757 791 605 643 812 761 797 630 575 772 852 868 774 992 524 1034 962 631 739 666 1037 745 457 711 625 624 649 649 760 767 753 562 928 414 798 685 536 715 683 451 629 c6a8783c-05d6-4101-ac8d-a24671bbcf2e D222462 A222008 101 True False False 1 8556 2223.2200000000 133 8556 51 48 2222.5700000000 2223.8400000000 1.2700000000 478 5096 0.9090909090 7 11 2223.1400000000 140.0379030507 48 100 349.9375000000 False False 258 547 308 409 334 352 406 370 289 332 379 375 306 336 272 445 319 454 384 503 305 454 352 477 297 374 365 491 362 265 318 293 302 313 332 383 342 352 269 411 227 375 365 230 375 311 267 212 8557 2234.1100000000 133 8557 15 14 2233.6800000000 2234.4700000000 0.7900000000 482 7848 1.0000000000 1 1 2234.1100000000 100.0000000000 14 100 88.5714285714 False False 73 94 80 94 71 59 89 103 152 83 65 97 65 115 cd7993ea-ad14-452a-a907-33376cc98790 Stearic acid Acid (Fatty acid trimethylsilyl ester) M000485 101 n- C18H36O2 InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) 57-11-4 ChEBI:28842 C01530 stearic acid f634c736-39e8-4323-8155-fa3cc26ac9e3 Octadecanoic acid (1TMS) A225002 101 C21H44O2Si True False False 1 8558 2240.6600000000 133 8558 7 7 2240.4700000000 2240.9000000000 0.4300000000 483 3269 1.0000000000 7 11 2240.9800000000 252.5705255318 7 100 1256.2857142857 False False 995 1359 1042 1455 1569 1318 1056 4096305e-227b-4c61-950f-5e1837169053 NA A225003 101 True False False 1 8559 2243.3000000000 133 8559 48 48 2242.9500000000 2243.9100000000 0.9600000000 483 3304 0.9158878504 5 107 2243.3900000000 3928.2030930353 48 100 17043.2916666667 False False 16037 30430 19911 15020 16514 15409 16984 20967 14643 20084 17604 14668 16737 15548 17863 23842 22204 17437 19635 19595 19999 22803 17937 16229 12131 17932 17895 15380 15407 13348 15737 13169 15967 17140 15143 15803 15229 15495 16193 21094 11158 13074 15130 14111 17110 17163 16478 12691 8560 2255.2900000000 133 8560 50 48 2254.7300000000 2255.9000000000 1.1700000000 488 4744 2.0000000000 1 1 2255.2900000000 100.0000000000 48 100 771.5833333333 False False 907 1866 1017 697 691 672 744 846 354 884 762 681 681 762 830 830 969 862 795 523 843 637 847 1012 575 661 814 880 659 716 717 828 754 769 779 775 757 689 864 659 502 622 726 510 776 839 913 540 8561 2263.2200000000 133 8561 48 48 2262.3200000000 2263.8300000000 1.5100000000 490 5900 3.0000000000 2 2 2263.2100000000 100.0000000000 48 100 358.0000000000 False False 444 584 303 305 320 302 291 758 337 193 359 314 545 293 247 466 450 510 375 521 245 414 295 542 318 348 413 556 363 280 344 514 195 339 289 348 330 352 210 396 140 357 353 262 304 355 179 226 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 8562 2278.2000000000 133 8562 48 48 2277.5900000000 2278.5900000000 1.0000000000 492 1494 0.8173913043 4 115 2278.2100000000 15822.8378977797 48 100 94609.0833333333 False False 84117 87869 96237 95330 94971 97173 102907 99539 89826 94936 104161 97644 99506 95176 88050 99299 100344 104528 101359 100448 88226 106275 99713 102863 92505 102712 101185 105250 97799 73759 99927 85542 82205 100795 95670 98086 95470 97314 83135 101949 63032 96732 98230 70943 98017 96633 81641 92208 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 8563 2283.7900000000 133 8563 47 47 2283.1700000000 2284.3600000000 1.1900000000 493 2494 0.6338028169 8 71 2283.7700000000 2793.1683072373 47 100 8360.6595744680 False False 6876 7305 8172 8421 8492 9860 8887 7617 7722 8976 8817 8955 7627 6556 11400 8661 10412 9503 11921 7302 10011 8518 11340 6969 8835 8860 10273 8469 5168 8746 6668 6931 8049 7345 9074 9104 7734 6480 10879 4458 8352 8870 5764 8967 9188 7205 7212 8564 2288.2600000000 133 8564 10 10 2287.7800000000 2288.4800000000 0.7000000000 495 6654 4.0000000000 1 1 2288.2600000000 100.0000000000 10 100 382.7000000000 False False 499 687 325 86 632 68 312 634 73 511 8565 2293.7000000000 133 8565 48 48 2293.1900000000 2294.1100000000 0.9200000000 499 3878 6.0000000000 1 2 2293.6400000000 148.9726525246 48 100 777.7708333333 False False 508 1177 674 820 718 762 1023 496 762 757 921 909 713 875 464 1180 631 991 961 1157 575 921 805 991 665 895 631 956 670 486 860 389 613 764 831 836 882 750 631 1154 417 775 917 611 830 709 595 675 8566 2300.8200000000 133 8566 50 43 2299.7200000000 2301.5800000000 1.8600000000 500 11205 1.0000000000 1 1 2300.8200000000 100.0000000000 43 100 260.6279069767 False False 126 76 337 227 198 269 231 67 387 323 162 317 493 395 112 182 278 179 436 285 397 162 229 300 68 340 71 315 105 345 406 379 261 208 602 340 134 257 207 187 306 378 130 8567 2315.8900000000 133 8567 45 33 2314.8000000000 2317.4000000000 2.6000000000 503 12242 1.0000000000 1 1 2315.8900000000 100.0000000000 33 100 193.7272727272 False False 188 211 359 85 59 252 168 455 198 249 104 242 487 99 93 242 202 283 120 100 212 64 78 344 130 119 121 61 168 283 151 382 84 8568 2319.9600000000 133 8568 17 16 2319.2100000000 2320.7000000000 1.4900000000 504 13564 1.0000000000 1 1 2319.9600000000 100.0000000000 16 100 97.0625000000 False False 61 115 73 85 90 68 99 140 161 103 77 73 59 65 126 158 cdf15815-3903-4fe0-9548-093eea1d517f NA A234001 101 True False False 1 8569 2326.4300000000 133 8569 56 55 2325.8200000000 2326.9000000000 1.0800000000 505 0 0.6296296296 7 27 2326.4900000000 2947.9414530727 55 100 2158.6545454545 False False 3921 2425 1040 1167 2705 1211 637 132 7650 4989 2852 462 192 1955 8485 1101 4171 620 3939 1377 1312 6155 792 1268 1408 1847 1965 1545 6567 1575 218 3310 863 3033 260 1817 7319 1279 1172 381 1285 462 1297 390 1188 966 769 2019 3418 1115 469 2110 6811 901 409 8570 2342.6700000000 133 8570 53 48 2341.8500000000 2343.2100000000 1.3600000000 512 5721 1.0000000000 1 1 2342.6700000000 100.0000000000 48 100 371.3958333333 False False 296 664 324 433 442 326 495 309 400 370 384 253 215 326 199 325 393 481 443 486 351 458 472 219 509 522 405 469 489 364 243 380 292 213 360 225 452 283 287 333 339 534 503 251 326 393 237 354 bdba1211-1afe-4cf4-8ed6-509bff3a2b57 NA A237001 101 True False False 1 8571 2351.9600000000 133 8571 51 50 2351.3600000000 2352.2500000000 0.8900000000 514 3635 0.7884615384 5 52 2352.0200000000 1686.8661755108 50 100 4353.7000000000 False False 7994 14449 13946 3120 3924 3030 4031 3721 3480 3357 5069 222 3194 2985 3516 2093 4002 98 11707 4160 4010 4976 4248 5639 4280 5888 2783 4095 4046 4605 2432 6140 3251 7072 3713 2624 2941 3239 3916 2615 4059 3976 1982 4336 3287 6772 2860 4514 2805 2483 8572 2377.3600000000 133 8572 17 15 2376.8800000000 2378.0400000000 1.1600000000 519 7773 1.0000000000 1 1 2377.3600000000 100.0000000000 15 100 87.4666666666 False False 116 92 138 76 77 113 66 70 84 118 67 53 58 101 83 8573 2380.9000000000 133 8573 56 39 2379.6100000000 2381.8000000000 2.1900000000 521 9248 1.0000000000 1 1 2380.9000000000 100.0000000000 39 100 150.6410256410 False False 148 317 191 116 151 163 170 153 123 67 186 71 173 138 71 321 94 286 179 196 181 144 223 68 84 240 120 142 175 70 96 203 52 76 105 203 169 124 86 8574 2400.8000000000 133 8574 48 48 2400.3900000000 2401.2500000000 0.8600000000 525 10324 1.0000000000 1 1 2400.8000000000 100.0000000000 48 100 866.3958333333 False False 902 1660 942 735 862 857 843 1007 466 597 1078 768 815 715 625 1168 1131 1502 1220 1515 513 1074 780 1052 815 953 539 1541 832 939 767 865 573 856 628 1006 512 746 590 1040 410 809 852 813 796 862 532 484 8575 2434.2000000000 133 8575 72 45 2433.0000000000 2435.3200000000 2.3200000000 534 11706 1.0000000000 1 1 2434.2000000000 100.0000000000 45 100 120.4222222222 False False 155 277 157 117 110 111 166 108 125 92 163 90 136 105 90 143 155 125 68 158 94 97 93 109 116 117 105 86 141 121 117 120 83 79 148 125 97 135 116 114 124 135 119 115 62 8576 2450.3200000000 133 8576 55 46 2449.3100000000 2451.0900000000 1.7800000000 537 2371 2.5000000000 1 2 2450.3900000000 164.7158835462 46 100 318.0217391304 False False 440 582 119 514 78 143 244 164 72 345 396 617 468 492 252 457 595 280 181 253 114 421 461 493 173 79 363 320 384 168 214 717 222 191 343 295 67 168 426 558 550 315 556 62 179 98 8577 2470.5600000000 133 8577 58 48 2469.4200000000 2471.6500000000 2.2300000000 543 14563 1.0000000000 1 1 2470.5600000000 100.0000000000 48 100 161.8125000000 False False 113 235 212 175 147 178 157 174 115 77 185 120 208 124 115 249 150 284 223 251 141 249 109 200 104 165 151 257 173 158 146 115 87 126 136 184 185 191 158 194 86 147 167 129 155 185 104 73 8578 2489.5200000000 133 8578 20 15 2489.0200000000 2491.0300000000 2.0100000000 545 5138 1.0000000000 1 1 2489.5200000000 100.0000000000 15 100 75.4666666666 False False 89 86 62 58 71 108 73 80 87 59 61 97 57 74 70 8579 2510.8000000000 133 8579 40 34 2509.9600000000 2512.1400000000 2.1800000000 548 5918 2.0000000000 1 1 2510.8000000000 100.0000000000 34 100 126.6764705882 False False 124 185 66 69 83 129 83 98 118 78 234 114 93 87 99 74 171 145 143 113 73 79 196 116 81 87 73 73 79 684 107 87 98 168 8580 2548.0900000000 133 8580 47 41 2547.5400000000 2548.6800000000 1.1400000000 555 5090 0.4000000000 4 5 2548.1200000000 107.9339902288 41 100 232.9024390243 False False 195 154 296 194 358 144 267 226 214 235 190 329 325 313 235 312 360 219 116 179 203 263 271 192 77 149 271 281 244 236 167 245 339 242 188 139 171 261 246 322 181 8581 2552.9300000000 133 8581 31 27 2552.3700000000 2553.8000000000 1.4300000000 556 11137 1.0000000000 1 1 2552.9300000000 100.0000000000 27 100 199.3703703703 False False 224 801 473 107 135 65 120 104 153 78 125 540 126 113 222 53 248 129 158 326 249 110 88 142 137 211 146 8582 2564.6400000000 133 8582 55 48 2563.8400000000 2565.4900000000 1.6500000000 559 12481 1.0000000000 1 1 2564.6400000000 100.0000000000 48 100 261.1875000000 False False 296 521 291 207 279 189 218 337 174 225 304 253 319 205 266 322 256 293 254 285 220 280 238 262 166 232 364 282 198 323 300 315 233 280 228 261 266 227 292 236 145 273 251 251 203 291 247 179 8583 2577.1900000000 133 8583 50 45 2576.1600000000 2578.2100000000 2.0500000000 561 2091 6.0000000000 1 1 2577.1900000000 100.0000000000 45 100 339.8000000000 False False 507 84 698 117 145 199 156 81 350 503 556 585 671 260 73 489 592 183 251 99 513 675 713 140 450 379 407 113 253 774 331 80 158 350 376 195 446 401 592 303 648 53 222 57 63 8584 2616.6100000000 133 8584 50 50 2615.7300000000 2617.0900000000 1.3600000000 569 1143 16.0000000000 1 5 2616.6700000000 5121.7969473280 50 100 61209.0800000000 False False 67175 61119 66359 57709 62591 58355 60312 112 64275 88 70182 74634 58087 469 66534 64087 63358 81836 62813 65403 63880 62026 65634 76448 65077 69668 62240 57104 60404 63579 65075 72202 63215 60825 69085 75014 69757 57552 63800 57899 62092 75086 60583 59070 62684 66224 67323 63844 77362 60204 8585 2620.2400000000 133 8585 26 26 2619.1700000000 2620.8100000000 1.6400000000 569 1128 0.4761904761 5 21 2619.6400000000 1171.9965277508 26 100 38327.5769230769 False False 3987 49201 29486 17960 49868 58320 47047 37329 31257 69844 4665 62971 47651 30134 51831 23588 61807 47283 14925 14222 59345 29397 33223 29162 65750 26264 8586 2621.6200000000 133 8586 20 19 2621.2300000000 2622.5800000000 1.3500000000 569 1110 0.8181818181 2 44 2621.6300000000 137.4097242838 19 100 52281.7368421053 False False 29289 59969 60309 58767 62608 3373 59130 61932 65962 62829 62889 45342 60991 57220 64 59708 65578 58810 58583 8587 2623.6600000000 133 8587 7 7 2623.2100000000 2624.0000000000 0.7900000000 570 8650 1.0000000000 1 1 2623.6600000000 100.0000000000 7 100 59244.7142857143 False False 80224 27887 75346 64 75007 82754 73431 8588 2625.8400000000 133 8588 9 7 2625.5400000000 2626.3700000000 0.8300000000 571 10068 1.0000000000 1 1 2625.8400000000 100.0000000000 7 100 89.0000000000 False False 73 77 53 81 108 123 108 8589 2627.7900000000 133 8589 21 19 2626.8800000000 2628.3400000000 1.4600000000 571 10482 1.0000000000 1 1 2627.7900000000 100.0000000000 19 100 4304.8947368421 False False 80378 68 62 92 66 65 60 69 130 87 87 67 68 88 56 86 92 73 99 8590 2629.3200000000 133 8590 14 14 2628.6600000000 2630.1100000000 1.4500000000 571 11883 1.0000000000 1 1 2629.3200000000 100.0000000000 14 100 90.1428571428 False False 114 92 102 113 108 102 63 59 81 147 61 68 56 96 8591 2631.2000000000 133 8591 12 12 2630.5500000000 2631.8200000000 1.2700000000 571 12911 1.0000000000 1 1 2631.2000000000 100.0000000000 12 100 86.6666666666 False False 118 164 58 59 73 65 77 114 93 66 78 75 8592 2633.3700000000 133 8592 23 17 2632.3200000000 2634.0300000000 1.7100000000 572 14229 1.0000000000 1 1 2633.3700000000 100.0000000000 17 100 85.7058823529 False False 81 107 87 114 89 73 80 92 82 101 72 76 79 94 93 74 63 8593 2635.0600000000 133 8593 19 14 2634.3400000000 2636.4000000000 2.0600000000 572 3575 1.0000000000 1 1 2635.0600000000 100.0000000000 14 100 107.6428571428 False False 96 90 73 59 82 89 53 80 101 82 74 459 72 97 8594 2637.5000000000 133 8594 7 7 2637.1900000000 2637.7800000000 0.5900000000 574 6786 1.0000000000 1 1 2637.5000000000 100.0000000000 7 100 83.0000000000 False False 73 71 58 95 109 66 109 8595 2639.0200000000 133 8595 29 25 2638.2700000000 2640.2900000000 2.0200000000 574 8247 1.0000000000 1 1 2639.0200000000 100.0000000000 25 100 81.7200000000 False False 77 81 66 59 68 95 101 91 89 94 102 63 86 58 60 128 104 105 68 86 53 81 84 74 70 8596 2643.1400000000 133 8596 14 12 2642.6500000000 2644.0000000000 1.3500000000 576 9343 1.0000000000 1 1 2643.1400000000 100.0000000000 12 100 77.2500000000 False False 52 124 101 70 101 84 63 79 60 71 71 51 8597 2648.9200000000 133 8597 58 34 2647.0500000000 2650.3600000000 3.3100000000 578 10786 1.0000000000 1 1 2648.9200000000 100.0000000000 34 100 133.8235294117 False False 64 136 200 192 180 82 167 86 196 155 80 87 179 232 97 75 87 102 103 132 113 98 210 79 140 235 144 110 91 130 159 116 137 156 8598 2651.0700000000 133 8598 9 9 2650.7100000000 2651.6100000000 0.9000000000 579 13684 1.0000000000 1 1 2651.0700000000 100.0000000000 9 100 91.7777777777 False False 69 60 146 103 102 84 81 104 77 0395cf9d-b000-48f1-b131-2a0fa4bbdfb7 NA A269002 101 True False False 1 8599 2657.3200000000 133 8599 53 50 2656.7000000000 2657.7100000000 1.0100000000 580 3408 0.8064516129 8 31 2657.2200000000 1940.4244013969 50 100 985.2000000000 False False 1271 1692 1101 755 1084 1084 1315 1121 743 749 935 89 1043 998 680 1086 1046 1594 1282 976 1545 1074 1078 784 920 787 1219 837 1127 643 1180 1333 1226 1012 631 710 1176 768 1134 752 1136 274 197 1007 946 1035 1689 863 876 657 8600 2675.0300000000 133 8600 15 14 2674.3800000000 2675.8300000000 1.4500000000 585 5608 1.0000000000 1 1 2675.0300000000 100.0000000000 14 100 80.0714285714 False False 145 81 78 61 74 76 61 58 76 99 56 90 63 103 8601 2684.6100000000 133 8601 55 49 2683.8400000000 2685.5000000000 1.6600000000 588 6295 2.0000000000 1 1 2684.6100000000 100.0000000000 49 100 300.9183673469 False False 367 365 362 248 287 359 323 348 241 161 385 68 321 328 224 391 347 436 341 356 432 256 279 270 348 225 382 263 390 205 359 385 319 254 263 235 323 245 351 225 370 71 266 260 245 464 229 339 234 8602 2692.6100000000 133 8602 57 41 2691.3800000000 2694.0000000000 2.6200000000 590 8689 1.0000000000 1 1 2692.6100000000 100.0000000000 41 100 355.8780487804 False False 604 1395 704 620 243 91 213 280 83 387 506 164 383 704 325 298 466 461 503 348 200 301 333 295 118 470 265 734 160 144 104 260 301 236 204 410 254 574 162 174 114 8603 2694.6600000000 133 8603 8 8 2694.3400000000 2695.0000000000 0.6600000000 591 944 1.0000000000 1 2 2694.3800000000 105.2286017775 8 100 385.1250000000 False False 72 231 515 539 505 631 281 307 8604 2698.0800000000 133 8604 47 38 2697.0100000000 2698.9600000000 1.9500000000 593 11497 1.0000000000 1 1 2698.0800000000 100.0000000000 38 100 226.7631578947 False False 202 321 251 490 172 93 156 80 153 509 199 105 567 266 307 193 239 245 290 114 301 90 55 107 364 247 63 71 396 185 138 227 61 143 404 193 369 251 8605 2705.5900000000 133 8605 60 43 2704.7000000000 2706.9600000000 2.2600000000 594 11731 1.0000000000 1 2 2705.5400000000 106.4871847250 43 100 251.5581395348 False False 422 1046 548 207 186 170 245 306 129 62 260 163 239 141 77 291 602 296 252 242 312 134 320 176 193 151 199 109 378 204 428 151 113 182 187 237 180 202 229 453 170 128 97 8606 2713.1900000000 133 8606 52 34 2712.0400000000 2713.9300000000 1.8900000000 597 4599 2.0000000000 1 1 2713.1900000000 100.0000000000 34 100 164.6470588235 False False 342 687 309 69 63 94 78 84 71 86 74 79 657 146 160 84 97 84 64 146 114 191 314 524 99 92 73 69 124 125 72 158 81 88 8607 2719.9200000000 133 8607 48 48 2719.2900000000 2720.3500000000 1.0600000000 598 965 6.5000000000 1 4 2719.9600000000 428.8085155098 48 100 1190.4375000000 False False 707 1439 618 1277 1241 1385 1455 1594 1213 1133 1482 1181 1471 1346 852 1597 701 1235 1250 1593 1067 1426 1260 1337 1173 1124 1350 1252 1025 1028 1030 635 877 985 1413 1371 1309 1154 1019 1670 649 1374 1394 639 1380 1204 910 1316 6129e707-5ea7-469b-8ef5-99b8c86d4240 NA A275004 101 True False False 1 8608 2731.2600000000 133 8608 48 48 2730.9100000000 2731.6700000000 0.7600000000 600 2461 0.8333333333 5 12 2731.3300000000 916.4285655497 48 100 2704.4375000000 False False 3173 6425 3476 2431 3120 2347 3452 4257 1310 1196 3214 2403 3589 1875 1064 4857 3389 4155 4738 4051 1122 4620 1625 2042 2909 3820 1967 2615 2166 3485 2379 3584 892 1725 1933 3330 2056 3276 909 3483 525 2484 3182 2525 2649 1421 823 1744 8609 2743.3000000000 133 8609 55 48 2742.6100000000 2744.2800000000 1.6700000000 602 4383 1.0000000000 1 2 2743.1600000000 809.1773328875 48 100 318.1250000000 False False 671 1331 714 236 253 218 280 356 150 83 378 164 218 184 78 467 749 544 436 580 76 360 140 467 243 301 134 433 193 533 228 620 132 180 176 273 180 288 87 338 57 254 321 568 195 192 86 125 8610 2748.1600000000 133 8610 16 14 2747.6800000000 2748.5700000000 0.8900000000 604 8097 1.0000000000 1 1 2748.1600000000 100.0000000000 14 100 91.2142857142 False False 85 190 140 95 67 61 96 107 99 76 66 58 66 71 8611 2749.4300000000 133 8611 9 9 2748.8800000000 2749.8200000000 0.9400000000 605 9364 1.0000000000 1 1 2749.4300000000 100.0000000000 9 100 94.6666666666 False False 122 57 80 59 100 146 117 70 101 8612 2760.8400000000 133 8612 60 48 2759.9700000000 2761.8400000000 1.8700000000 609 10938 1.0000000000 1 1 2760.8400000000 100.0000000000 48 100 347.6250000000 False False 722 1334 852 259 325 207 312 311 186 143 352 234 244 219 153 452 829 489 392 599 107 463 193 308 277 332 247 384 221 670 239 724 104 259 192 303 227 320 138 398 57 307 301 537 235 224 106 199 8613 2767.6300000000 133 8613 20 17 2766.7900000000 2768.5600000000 1.7700000000 612 12101 1.0000000000 1 1 2767.6300000000 100.0000000000 17 100 83.7058823529 False False 87 145 74 56 89 103 122 83 106 64 78 71 51 77 56 88 73 8614 2773.3000000000 133 8614 11 11 2772.7600000000 2773.6300000000 0.8700000000 613 14799 1.0000000000 1 1 2773.3000000000 100.0000000000 11 100 72.4545454545 False False 72 77 73 64 70 58 118 74 73 56 62 8615 2780.7600000000 133 8615 46 38 2779.9300000000 2781.7900000000 1.8600000000 614 5348 1.0000000000 2 2 2780.7400000000 105.2577002549 38 100 187.6578947368 False False 271 549 274 103 106 112 149 275 170 70 184 72 244 352 458 241 207 270 70 206 94 167 88 285 205 106 193 128 113 165 94 261 147 146 137 166 167 86 8616 2790.6600000000 133 8616 14 13 2790.1800000000 2791.2500000000 1.0700000000 616 7215 1.0000000000 1 1 2790.6600000000 100.0000000000 13 100 113.8461538461 False False 90 347 77 77 100 143 166 73 57 126 71 77 76 92539660-12ad-4c0d-9dea-43d836c92998 NA A279007 101 True False False 1 8617 2798.7500000000 133 8617 55 55 2798.1200000000 2799.2000000000 1.0800000000 617 425 0.7857142857 10 28 2798.7500000000 646.4927335680 55 100 4868.0000000000 False False 4420 2784 5618 4701 4112 4263 4387 1035 6178 6432 4067 5036 2068 8256 731 6107 7606 2491 9619 2451 4337 6648 4601 4787 6599 6268 7259 4668 8087 3289 2046 5424 7736 4340 1728 6866 5856 6756 4077 3597 5182 5752 6171 4331 3797 6013 4582 692 4020 4503 1502 8222 8021 5227 2394 8618 2816.1400000000 133 8618 8 7 2815.8200000000 2816.2500000000 0.4300000000 619 10100 1.0000000000 1 1 2816.1400000000 100.0000000000 7 100 104.0000000000 False False 73 222 80 84 116 79 74 8619 2817.5000000000 133 8619 42 31 2816.6800000000 2818.5000000000 1.8200000000 620 3286 0.1666666666 10 18 2817.4400000000 225.9420389309 31 100 116.0322580645 False False 147 124 68 77 63 228 179 96 98 118 84 128 146 164 97 139 69 65 178 104 98 59 106 78 195 67 81 92 145 93 211 8620 2825.7200000000 133 8620 73 50 2824.3300000000 2827.3000000000 2.9700000000 625 5614 2.0000000000 1 1 2825.7200000000 100.0000000000 50 100 150.1200000000 False False 224 171 122 113 217 79 107 216 313 61 65 235 101 145 277 311 87 56 128 160 126 226 233 213 111 219 75 159 139 120 101 186 271 154 130 95 70 112 121 81 183 107 82 64 185 147 133 254 143 78 8621 2855.7000000000 133 8621 40 28 2854.3700000000 2856.5200000000 2.1500000000 634 13930 1.0000000000 1 1 2855.7000000000 100.0000000000 28 100 111.0714285714 False False 203 115 79 112 128 79 137 64 74 197 167 73 173 67 83 71 174 121 94 59 127 83 89 123 79 93 119 127 8622 2870.0000000000 133 8622 24 17 2868.8900000000 2871.0100000000 2.1200000000 637 14184 1.0000000000 1 1 2870.0000000000 100.0000000000 17 100 108.2352941176 False False 79 66 80 164 67 136 137 61 134 89 93 151 78 95 247 78 85 8623 2882.8400000000 133 8623 50 48 2882.1100000000 2883.6600000000 1.5500000000 641 50 4.0000000000 1 1 2882.8400000000 100.0000000000 48 100 468.5833333333 False False 478 816 341 383 531 482 728 892 252 175 654 442 674 365 143 713 376 650 921 762 217 881 307 433 523 657 355 529 342 473 381 519 116 313 277 670 413 687 141 714 71 462 526 382 586 255 130 354 8624 2903.6000000000 133 8624 70 45 2901.8800000000 2905.1200000000 3.2400000000 644 6424 1.0000000000 1 1 2903.6000000000 100.0000000000 45 100 127.9777777777 False False 133 235 207 76 90 137 95 131 88 96 134 116 85 96 155 207 166 87 224 122 153 74 176 124 129 179 64 96 104 133 170 188 89 118 102 138 96 134 130 134 89 139 132 121 67 8625 2927.9000000000 133 8625 42 34 2926.9400000000 2928.7800000000 1.8400000000 648 7850 1.0000000000 1 1 2927.9000000000 100.0000000000 34 100 191.2058823529 False False 314 179 432 57 73 104 273 170 277 340 71 136 134 129 86 96 218 317 311 71 274 246 116 128 485 136 210 175 116 150 215 83 261 118 8626 2930.8200000000 133 8626 11 9 2930.3600000000 2931.0700000000 0.7100000000 649 9146 1.0000000000 1 1 2930.8200000000 100.0000000000 9 100 73.8888888888 False False 103 63 67 94 62 61 98 61 56 8627 2932.1100000000 133 8627 16 14 2931.5700000000 2932.5800000000 1.0100000000 649 10717 1.0000000000 1 1 2932.1100000000 100.0000000000 14 100 118.6428571428 False False 115 70 165 55 204 149 131 128 120 112 135 69 133 75 8628 2960.0200000000 133 8628 55 48 2958.7700000000 2960.8200000000 2.0500000000 654 8179 1.0000000000 1 2 2960.0400000000 380.5472290043 48 100 199.0208333333 False False 180 349 228 196 205 134 203 236 214 296 159 201 216 168 228 234 148 172 203 306 215 210 177 138 213 218 190 154 203 219 159 94 280 167 221 210 260 121 271 174 126 165 135 98 177 184 282 216 8629 3042.9000000000 133 8629 32 27 3041.7200000000 3043.7800000000 2.0600000000 666 5027 2.0000000000 1 1 3042.9000000000 100.0000000000 27 100 129.0370370370 False False 178 88 62 241 82 71 156 80 110 193 138 112 54 100 211 167 151 134 113 234 112 115 128 146 96 113 99 0474c672-d911-40e4-8ab7-15fa4d072a9c NA A311002 101 True False False 1 8630 3072.1000000000 133 8630 50 48 3071.4000000000 3072.7700000000 1.3700000000 670 2116 0.8947368421 10 19 3071.9800000000 175.1184148341 48 100 675.8750000000 False False 846 1479 1156 536 531 713 600 986 564 493 747 595 720 534 740 560 1322 886 545 798 612 652 557 1152 391 338 665 725 479 736 580 739 493 860 537 645 752 881 560 424 104 452 527 513 824 825 708 360 8631 3151.8300000000 133 8631 27 20 3151.1700000000 3153.0900000000 1.9200000000 692 7015 1.0000000000 1 1 3151.8300000000 100.0000000000 20 100 81.4500000000 False False 64 77 64 74 57 92 73 90 64 62 108 75 59 127 75 106 88 98 87 89 8632 3323.7000000000 133 8632 49 48 3323.1500000000 3324.5500000000 1.4000000000 754 2921 6.0000000000 1 1 3323.7000000000 100.0000000000 48 100 800.9166666666 False False 797 1333 1281 689 513 849 663 1503 479 533 784 744 1121 585 1182 758 1118 1175 833 1591 567 826 526 986 456 582 899 736 365 560 740 698 767 1055 555 1037 913 1543 547 531 92 642 473 414 1254 894 1001 254 8633 956.8400000000 134 8633 44 43 955.7200000000 958.7400000000 3.0200000000 1 4810 2.0000000000 2 2 956.5600000000 100.0000000000 43 100 651.0697674418 False False 788 952 978 944 847 313 928 819 266 186 431 1098 1042 781 917 858 374 605 1090 571 590 897 90 714 826 941 649 165 156 761 933 641 744 546 1113 870 332 128 182 628 473 767 62 8634 968.8200000000 134 8634 11 11 968.6200000000 969.3200000000 0.7000000000 8 11146 1.0000000000 1 1 968.8200000000 100.0000000000 11 100 78.4545454545 False False 69 86 61 70 90 62 57 63 66 94 145 8635 971.4200000000 134 8635 8 8 971.3100000000 971.6800000000 0.3700000000 8 12682 1.0000000000 1 1 971.4200000000 100.0000000000 8 100 594.0000000000 False False 65 661 83 529 2200 634 248 332 8636 974.9000000000 134 8636 55 55 974.1100000000 975.6000000000 1.4900000000 9 3926 1.0000000000 1 3 974.9000000000 367.1994963713 55 100 1818.8363636363 False False 1871 1812 1285 1911 1985 1337 1295 2032 2131 2474 1533 2066 2323 1849 1926 1718 1513 1766 1770 1592 2286 2027 1983 1951 1749 2123 1995 2081 2337 1563 1688 1991 2219 1647 2346 1546 1925 1110 1893 1551 2123 1981 2290 1419 1672 1574 1568 1162 1292 1537 1762 2217 2269 1543 1427 8637 980.5700000000 134 8637 57 51 979.3700000000 982.3200000000 2.9500000000 9 3922 0.5714285714 2 7 980.6200000000 1229.4685776671 51 100 3385.3529411764 False False 4759 2241 3961 4434 2708 981 4932 4076 1248 2904 4725 4636 4218 3445 2090 4142 2147 376 4959 4595 4765 4578 4504 2937 5067 3471 5180 3470 2732 3819 4665 3756 5429 3499 3015 1850 3189 2747 3805 3430 4761 2178 3445 2158 3975 353 752 3947 3922 2202 1475 8638 988.5600000000 134 8638 59 50 987.9300000000 989.1900000000 1.2600000000 11 3185 1.0000000000 2 2 988.5000000000 100.0000000000 50 100 119.2200000000 False False 121 117 77 181 90 115 94 62 111 94 91 150 72 113 131 164 123 162 126 216 166 110 108 93 170 203 173 100 79 135 168 135 90 91 167 68 105 105 128 106 83 115 146 75 123 62 166 82 113 86 8639 1014.4900000000 134 8639 44 35 1013.8600000000 1015.6200000000 1.7600000000 24 6177 1.0000000000 1 1 1014.4900000000 100.0000000000 35 100 82.3714285714 False False 111 68 82 81 63 100 99 79 72 102 123 68 74 67 102 69 71 74 76 81 75 69 73 115 63 84 82 88 100 101 71 62 72 80 86 8640 1017.3600000000 134 8640 18 16 1016.8300000000 1018.2400000000 1.4100000000 24 7872 1.0000000000 1 1 1017.3600000000 100.0000000000 16 100 80.7500000000 False False 70 120 102 60 75 53 77 91 107 90 70 93 63 66 95 60 8641 1030.7600000000 134 8641 60 55 1030.1900000000 1031.6300000000 1.4400000000 29 5594 0.5000000000 2 4 1030.6800000000 167.7669440677 55 100 285.5090909090 False False 300 413 124 421 301 169 200 324 212 124 217 385 279 336 337 403 251 338 256 207 474 238 236 285 162 450 434 438 209 310 238 434 326 387 294 199 298 179 137 331 269 341 183 253 383 91 366 313 245 187 389 228 306 215 278 8642 1048.1400000000 134 8642 51 42 1047.2700000000 1049.4700000000 2.2000000000 35 10501 1.0000000000 1 1 1048.1400000000 100.0000000000 42 100 104.2857142857 False False 94 109 94 90 94 68 112 144 76 145 112 135 68 103 87 135 84 128 86 97 99 87 108 112 103 107 119 140 140 105 169 115 133 55 110 77 75 67 126 88 104 80 8643 1063.9400000000 134 8643 19 17 1063.3700000000 1064.2500000000 0.8800000000 40 9443 0.3333333333 5 6 1064.2600000000 111.8183799825 17 100 78.4705882352 False False 78 79 69 65 64 132 84 97 70 84 54 53 90 70 69 74 102 8644 1065.2400000000 134 8644 13 12 1064.6500000000 1065.6500000000 1.0000000000 40 13178 1.0000000000 2 2 1065.2400000000 100.0000000000 12 100 80.1666666666 False False 62 105 93 69 56 93 65 60 88 111 73 87 8645 1078.4100000000 134 8645 52 35 1076.8200000000 1080.2000000000 3.3800000000 46 14628 1.0000000000 1 1 1078.4100000000 100.0000000000 35 100 73.9714285714 False False 69 85 70 58 73 86 76 84 82 81 56 64 71 96 61 85 66 54 64 96 73 73 64 73 60 80 60 84 77 77 85 82 76 74 74 8646 1084.7400000000 134 8646 53 53 1084.3400000000 1086.3700000000 2.0300000000 48 3142 0.9545454545 16 22 1084.8000000000 384.8843259395 53 100 1967.2075471698 False False 1986 1158 3513 1631 1440 3559 2539 960 1668 1184 2499 1294 932 3247 2234 3694 1246 1243 2192 2489 1868 1475 1429 2311 1615 1525 1673 1715 1211 2560 1640 1624 1375 1508 3474 3482 3869 1543 1506 1614 1712 1535 1091 1471 2954 1972 2156 2559 1647 1646 2019 1133 2642 8647 1088.5000000000 134 8647 44 44 1087.8400000000 1089.5400000000 1.7000000000 48 4679 0.9333333333 11 15 1088.5000000000 325.0315964892 44 100 808.7045454545 False False 765 1178 1163 1098 1110 241 1095 858 361 443 90 1228 1278 141 381 910 1064 1141 592 1067 1107 846 1053 1082 246 981 995 1189 1089 176 96 907 1099 842 947 929 1239 977 468 424 822 569 1130 166 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 8648 1104.2100000000 134 8648 55 55 1103.8700000000 1104.8400000000 0.9700000000 56 4478 0.9375000000 9 16 1104.2400000000 3911.8791298167 55 100 1233.5636363636 False False 485 380 955 494 522 581 564 5937 940 2850 2274 703 4397 136 6367 494 109 446 547 284 4172 554 447 652 2612 479 179 239 860 567 544 300 316 927 763 341 880 544 2306 501 297 582 526 2125 491 3158 1675 4788 393 274 2522 305 161 2265 636 0f3d1985-dba7-4525-92f5-cef822a2a08f NA114002 (classified unknown) A114002 101 True False False 1 8649 1131.0800000000 134 8649 52 52 1130.0600000000 1132.1200000000 2.0600000000 70 1857 0.6785714285 9 28 1131.1400000000 16053.8373931255 52 100 5408.2500000000 False False 578 10324 983 1935 13447 6352 5411 409 5464 25425 4644 4032 8871 4454 6324 13866 3231 2305 11259 2361 162 1333 631 2336 101 3669 1668 1179 13857 2091 2710 3412 9180 14897 2177 6509 2070 650 2652 2908 3169 603 10497 5614 7092 9197 15403 2119 4286 4117 1577 11688 8650 1140.5100000000 134 8650 57 46 1139.4800000000 1141.3500000000 1.8700000000 71 12420 1.0000000000 1 1 1140.5100000000 100.0000000000 46 100 94.5000000000 False False 97 82 129 91 89 72 94 109 120 61 99 101 90 126 81 81 91 65 104 65 99 140 142 83 84 111 105 115 98 85 90 81 108 114 118 92 79 90 81 68 90 84 117 103 68 55 8651 1145.8000000000 134 8651 50 48 1145.4700000000 1146.4100000000 0.9400000000 72 4671 16.0000000000 1 1 1145.8000000000 100.0000000000 48 100 152.3125000000 False False 76 174 130 188 148 126 162 168 87 200 146 147 152 208 185 166 132 152 197 110 198 170 176 149 191 174 183 157 148 111 167 103 147 152 183 125 160 152 194 188 133 134 115 99 124 137 131 156 8652 1157.8500000000 134 8652 51 48 1157.1200000000 1159.0200000000 1.9000000000 77 15036 1.0000000000 1 1 1157.8500000000 100.0000000000 48 100 170.5000000000 False False 156 228 124 166 178 200 138 131 84 192 217 194 203 187 189 164 201 158 197 108 179 211 178 174 142 186 203 173 147 165 134 176 167 106 174 195 244 138 126 185 165 216 155 86 187 225 145 187 8653 1168.6000000000 134 8653 32 23 1167.7800000000 1169.4100000000 1.6300000000 80 6089 1.0000000000 1 1 1168.6000000000 100.0000000000 23 100 94.5652173913 False False 68 61 109 57 85 161 86 87 100 112 83 141 119 143 88 85 119 73 92 68 70 107 61 8654 1178.7600000000 134 8654 26 18 1178.0200000000 1179.6200000000 1.6000000000 86 7464 1.0000000000 1 1 1178.7600000000 100.0000000000 18 100 97.0000000000 False False 116 83 72 68 129 121 113 168 94 89 98 67 107 87 57 95 70 112 8655 1195.9700000000 134 8655 54 54 1194.9800000000 1197.2300000000 2.2500000000 91 3764 2.0000000000 1 1 1195.9700000000 100.0000000000 54 100 881.2407407407 False False 498 251 636 726 575 985 703 277 611 1037 1732 282 619 486 817 808 1234 3652 797 469 346 558 538 715 1780 556 1094 637 523 680 1382 699 900 441 701 665 1744 2559 977 619 984 674 1871 545 428 947 283 626 670 472 869 1216 1973 720 8656 1204.9000000000 134 8656 40 34 1204.4100000000 1205.5500000000 1.1400000000 95 9009 1.0000000000 1 1 1204.9000000000 100.0000000000 34 100 93.7058823529 False False 105 74 94 60 112 88 70 100 116 130 71 76 167 72 93 132 116 115 60 116 103 71 79 110 58 101 78 71 80 81 68 108 76 135 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 8657 1236.0900000000 134 8657 55 55 1235.4700000000 1236.9700000000 1.5000000000 108 1612 1.0000000000 20 26 1236.1000000000 265.3985585264 55 100 1367.1272727272 False False 1561 1390 1356 1583 1282 1426 1191 1041 1345 1594 1294 1321 993 1548 1287 1524 1278 1308 1744 1215 1285 1504 1512 1219 1554 1500 1561 1547 1566 1161 1123 1466 1529 1325 1234 1446 1434 1410 1440 1238 1393 1486 1549 1278 1302 1470 1148 1104 1139 1223 1333 1506 1466 1445 1015 8658 1253.0200000000 134 8658 48 48 1252.4900000000 1253.4800000000 0.9900000000 114 4352 0.9122807017 18 57 1253.0500000000 2958.9063054835 48 100 6944.6458333333 False False 6750 4304 9476 7258 6299 6383 10666 5050 3033 8696 8498 5977 6369 4825 7093 93 8005 11401 8248 10369 3332 10810 6566 8020 9215 8108 7695 11793 7107 4775 8972 5894 2338 9098 7160 10776 8167 8479 2813 10715 2371 5493 5463 4953 8580 7509 3717 4631 8659 1259.5300000000 134 8659 55 55 1259.0100000000 1259.9000000000 0.8900000000 118 7114 1.5000000000 2 2 1259.5600000000 100.0000000000 55 100 3087.5636363636 False False 2920 3451 3585 3027 2934 2903 3093 2827 3047 2910 3207 3256 2679 2821 2991 3090 3060 3035 3314 2965 3128 3036 2983 2797 4478 3367 2874 3266 3084 3136 2899 2913 3184 3329 2899 2885 3728 3193 3084 3062 3135 3332 3204 2993 3210 2692 2877 2550 2969 3101 2988 3057 3053 3154 3061 8660 1262.5500000000 134 8660 32 31 1262.2500000000 1262.9500000000 0.7000000000 118 2054 1.0000000000 2 2 1262.5600000000 100.0000000000 31 100 684.8709677419 False False 947 151 80 68 148 1817 64 147 828 3192 446 67 72 1453 103 436 70 678 612 489 641 1588 978 352 1892 736 158 107 62 354 2495 8661 1289.9000000000 134 8661 47 47 1289.4800000000 1290.3100000000 0.8300000000 128 3946 0.8571428571 26 28 1289.9600000000 121.5229661654 47 100 290.4042553191 False False 296 219 361 309 271 252 317 234 183 281 375 192 284 284 233 325 383 379 360 271 388 327 343 264 276 319 403 340 214 297 233 171 311 330 379 316 255 248 477 192 197 204 206 332 336 249 233 8662 1296.2700000000 134 8662 51 42 1295.4100000000 1296.9100000000 1.5000000000 130 1996 0.5714285714 4 7 1296.3000000000 279.3001749762 42 100 656.1190476190 False False 429 301 2592 242 213 713 1645 415 187 461 168 2872 60 3116 535 813 339 1198 427 67 333 229 1207 86 362 65 328 718 1140 122 98 122 361 170 615 367 1811 1622 400 202 86 320 8663 1301.9400000000 134 8663 50 48 1301.2400000000 1302.4800000000 1.2400000000 132 4407 1.3333333333 3 3 1301.9800000000 100.0000000000 48 100 703.7708333333 False False 511 1131 1034 459 437 489 1136 661 425 95 613 416 762 386 337 1515 142 708 600 1009 1116 212 666 388 766 657 1013 235 638 381 592 712 611 422 499 444 676 295 1120 298 726 787 1071 4207 439 543 339 1062 37e8fffb-70da-4399-b724-476bd8715ef0 Succinic acid Acid (Dicarboxylic) M000074 101 C4H6O4 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) 110-15-6 ChEBI:15741 C00042 succinate 1f4c55c2-6f41-4b79-b994-aacdf9d87c19 Succinic acid (2TMS) A134001 101 C10H22O4Si2 40309-57-7 True False False 1 8664 1309.2200000000 134 8664 50 48 1308.6600000000 1309.6700000000 1.0100000000 136 1808 0.7500000000 24 24 1309.2200000000 100.0000000000 48 100 286.0416666666 False False 247 414 280 226 196 268 198 249 303 607 194 226 153 284 525 206 396 261 208 254 650 218 343 295 178 177 349 253 230 175 200 165 468 317 277 165 260 175 607 230 429 176 194 275 237 257 448 287 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 8665 1319.2000000000 134 8665 48 48 1318.9000000000 1319.6800000000 0.7800000000 140 3075 0.9473684210 14 57 1319.2300000000 2264.4962239875 48 100 4314.3125000000 False False 1153 2491 1308 4781 3392 3696 5780 3923 4119 4427 4139 4282 5408 3567 5184 5491 1596 4685 4506 5234 6078 4607 4408 6378 4496 3896 4254 6881 4284 2551 4570 1152 6372 2304 5253 5177 5500 3893 6021 4702 4704 5430 4118 2123 3395 5289 5696 4393 c8aad2b4-640d-4e6b-9fdc-81d3e1cb8c42 NA133011 A133011 101 True False False 1 8666 1332.4000000000 134 8666 58 55 1331.9700000000 1332.8200000000 0.8500000000 146 6939 0.6666666666 2 3 1332.4000000000 125.7041935366 55 100 352.2909090909 False False 312 512 306 427 326 327 405 183 305 153 298 458 140 371 258 380 387 364 468 350 270 297 324 351 266 580 384 449 293 329 305 376 342 422 343 369 358 517 312 424 365 406 271 442 424 196 348 167 411 406 353 312 387 516 331 8667 1337.4200000000 134 8667 36 30 1337.0200000000 1338.2400000000 1.2200000000 147 14927 1.0000000000 1 1 1337.4200000000 100.0000000000 30 100 71.0666666666 False False 57 60 63 54 68 61 79 70 60 72 87 61 64 57 91 74 98 70 68 51 67 103 69 73 83 57 62 83 61 109 26b3632d-e93f-4655-90b0-3c17855294ba Fumaric acid Acid (Dicarboxylic) M000067 101 E- C4H4O4 InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ 110-17-8 ChEBI:18012 C00122 fumarate a6f751bb-bf57-4852-9368-825eff3c501b Fumaric acid (2TMS) A137001 101 C10H20O4Si2 17962-03-7 True False False 1 8668 1344.9400000000 134 8668 51 47 1344.6400000000 1345.4500000000 0.8100000000 153 3513 0.8750000000 8 8 1345.0700000000 100.0000000000 47 100 204.8510638297 False False 88 131 224 179 205 180 176 173 408 144 209 168 268 339 178 91 170 151 159 452 202 264 151 165 196 246 134 216 76 197 98 406 228 230 196 241 129 396 205 352 127 148 85 181 188 294 184 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 8669 1350.0000000000 134 8669 49 48 1349.5700000000 1350.2700000000 0.7000000000 154 4216 0.8627450980 27 51 1350.0200000000 591.4417457024 48 100 1466.1875000000 False False 627 1209 2274 725 822 2342 3182 1002 1000 228 2479 1218 6342 603 283 6055 789 1104 1333 2692 282 987 674 1475 976 2198 654 943 545 993 2394 1142 1725 942 600 938 759 2190 185 819 275 4397 4057 836 1020 884 237 941 8670 1353.9400000000 134 8670 20 17 1353.4700000000 1354.4100000000 0.9400000000 155 8790 1.0000000000 1 1 1353.9400000000 100.0000000000 17 100 93.8823529411 False False 55 55 63 138 66 137 59 116 64 54 143 60 81 158 65 130 152 8671 1368.4400000000 134 8671 28 19 1367.8400000000 1369.2000000000 1.3600000000 161 9036 1.0000000000 1 1 1368.4400000000 100.0000000000 19 100 97.1578947368 False False 115 235 117 65 71 90 142 98 84 79 86 53 97 76 73 64 96 86 119 8672 1374.4000000000 134 8672 78 53 1373.3500000000 1375.3900000000 2.0400000000 163 10450 1.0000000000 1 1 1374.4000000000 100.0000000000 53 100 192.3584905660 False False 88 213 397 150 128 267 359 63 103 61 179 149 270 116 165 716 140 120 694 79 127 130 125 260 131 150 160 117 99 245 165 186 183 108 265 157 356 114 114 109 122 184 164 145 99 62 573 492 138 129 86 86 157 f172da52-dc56-437b-a5e1-871d6803822c NA A141006 101 True False False 1 8673 1390.2200000000 134 8673 48 48 1389.8100000000 1390.5000000000 0.6900000000 171 4958 0.9655172413 28 29 1390.2400000000 116.1051671712 48 100 419.2708333333 False False 283 609 415 305 386 290 323 274 490 658 350 331 225 514 771 370 396 398 287 740 762 673 500 282 363 376 543 319 446 309 258 262 528 463 427 262 384 301 671 504 468 312 272 307 383 402 585 348 8674 1400.6800000000 134 8674 21 19 1400.2700000000 1401.3700000000 1.1000000000 178 4571 0.1538461538 8 13 1400.7600000000 145.0982448288 19 100 88.7368421052 False False 94 202 110 61 101 179 80 74 59 72 57 55 117 65 59 68 65 106 62 8675 1405.7200000000 134 8675 50 48 1405.2400000000 1406.1500000000 0.9100000000 180 4942 21.0000000000 1 1 1405.7200000000 100.0000000000 48 100 286.3125000000 False False 179 397 194 261 288 280 341 378 202 221 386 352 332 225 153 409 292 464 452 310 228 524 210 300 325 363 218 470 296 285 214 243 167 111 234 328 275 315 154 444 175 290 326 151 287 209 211 274 011c13a9-2e87-47ba-8bfc-b4b403574ae9 D141181 A141013 101 True False False 1 8676 1411.0100000000 134 8676 48 48 1410.7400000000 1411.2900000000 0.5500000000 182 2886 0.9259259259 20 27 1411.1000000000 213.5491394113 48 100 586.4583333333 False False 333 624 738 414 468 587 576 459 662 777 633 633 462 668 681 656 449 559 434 1122 780 972 788 455 444 661 796 494 539 451 562 438 707 737 475 439 565 501 633 592 564 460 539 216 581 722 490 614 8677 1421.0000000000 134 8677 41 34 1420.5500000000 1421.6300000000 1.0800000000 188 3447 0.3000000000 7 10 1421.0700000000 210.2736480701 34 100 166.3529411764 False False 186 127 112 95 180 367 78 102 78 201 357 61 62 437 151 235 60 71 185 162 162 168 145 197 88 145 317 103 158 72 111 161 446 76 8678 1453.2500000000 134 8678 50 39 1452.6500000000 1453.8900000000 1.2400000000 201 8155 1.0000000000 1 1 1453.2500000000 100.0000000000 39 100 90.3846153846 False False 132 51 106 86 88 86 101 82 76 82 98 70 89 92 124 70 97 109 56 107 100 75 78 102 96 100 75 90 86 128 78 97 87 73 93 66 95 96 108 8679 1462.8800000000 134 8679 48 48 1462.4800000000 1463.2600000000 0.7800000000 206 1089 53.0000000000 1 1 1462.8800000000 100.0000000000 48 100 6765.1041666666 False False 4807 7826 7295 5906 7565 7139 7982 8392 5769 9412 8765 6124 6957 5482 6624 12015 6139 6873 9526 10272 7752 13035 6092 5179 5537 9023 6183 5523 5980 4390 5428 3249 5809 4721 5073 6870 5547 6443 6679 9573 4109 6250 7415 4187 8445 5045 5637 4681 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 8680 1475.6900000000 134 8680 52 50 1475.0900000000 1476.3800000000 1.2900000000 211 619 0.8965517241 16 87 1475.7400000000 1916.0862404752 50 100 9077.3800000000 False False 3250 6488 4971 7310 7738 7916 4345 4566 8734 27309 6656 107 5137 5798 11863 29917 7889 120 4092 6195 4310 6217 30270 5733 13439 8839 5302 5311 11814 5240 7140 2361 7496 2002 25702 12049 8363 5118 7279 3848 26171 6023 18744 6035 7650 4009 6159 10160 23857 6827 8681 1488.7200000000 134 8681 54 43 1487.8800000000 1489.3400000000 1.4600000000 217 4629 2.0000000000 1 1 1488.7200000000 100.0000000000 43 100 106.0465116279 False False 171 326 192 72 89 56 93 71 81 80 90 98 81 272 101 76 82 88 55 102 122 78 78 114 123 92 107 93 153 87 63 81 89 99 147 111 66 65 170 63 93 67 123 a4b5fb11-a4b6-4d75-9860-2acf670700b9 Aspartic acid Acid (Amino) M000033 101 L- C4H7NO4 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 56-84-8 ChEBI:17053 C00049 aspartate 04c8aa50-98ba-4f4d-910e-5ce8cce70527 Aspartic acid (3TMS) A152002 101 C13H31NO4Si3 55268-53-6 True False False 1 8682 1508.1000000000 134 8682 38 35 1507.6700000000 1508.4000000000 0.7300000000 226 3608 0.6000000000 23 25 1508.0400000000 126.9463706340 35 100 292.4285714285 False False 319 257 142 360 342 155 219 264 149 562 139 665 135 129 92 322 127 189 200 241 343 83 1437 219 99 299 250 160 146 260 713 505 125 444 144 8683 1521.9200000000 134 8683 57 46 1521.0700000000 1522.5400000000 1.4700000000 232 5690 1.0000000000 1 1 1521.9200000000 100.0000000000 46 100 213.1304347826 False False 86 143 74 295 162 256 180 161 237 258 210 97 171 146 269 423 247 93 120 326 165 316 134 230 172 265 219 278 134 392 203 240 179 236 196 282 214 118 279 271 216 117 214 249 341 190 8684 1526.9300000000 134 8684 51 48 1526.2000000000 1527.9000000000 1.7000000000 234 7300 0.6666666666 2 3 1526.8500000000 107.4896126835 48 100 408.1250000000 False False 239 231 236 575 480 424 365 494 434 649 390 441 238 639 756 391 77 65 473 157 642 400 518 242 459 332 503 144 523 154 405 207 401 459 686 421 511 365 707 542 448 309 324 287 446 452 585 364 8685 1537.2000000000 134 8685 35 28 1536.5400000000 1537.8200000000 1.2800000000 240 8766 1.0000000000 1 2 1537.1500000000 100.0000000000 28 100 85.0357142857 False False 128 303 67 57 80 59 99 98 73 90 58 72 55 65 60 74 68 91 74 82 69 86 52 71 86 69 69 126 eb7383e2-8025-4347-a7fa-758a2bed3e16 Threonic acid Acid (Hydroxy) M000078 101 L- C4H8O5 InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1 7306-96-9 ChEBI:15908 C01620 threonate 37ec4174-f358-4860-9d99-98104be33a70 Threonic acid (4TMS) A156001 101 C16H40O5Si4 38191-88-7 True False False 1 8686 1543.1900000000 134 8686 49 49 1542.9200000000 1543.4800000000 0.5600000000 244 4987 0.9743589743 34 39 1543.1900000000 150.5740573447 49 100 452.3061224489 False False 420 763 487 395 440 468 406 579 71 395 543 380 473 326 482 597 415 756 474 417 399 754 428 450 471 302 327 637 467 356 345 261 351 622 418 362 326 366 375 997 516 466 363 355 498 373 372 519 400 19b5ec6a-0881-47a0-8f72-d76dd8efd861 D155405 A155014 101 True False False 1 8687 1552.6400000000 134 8687 49 48 1552.3000000000 1552.9600000000 0.6600000000 248 3964 0.6363636363 16 22 1552.6700000000 138.6401875421 48 100 330.2500000000 False False 398 702 437 317 365 243 332 375 249 267 397 311 335 278 181 411 693 332 405 425 290 446 291 412 261 396 228 410 263 381 277 394 229 170 210 343 266 301 231 380 141 389 383 373 308 229 161 236 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 8688 1570.4300000000 134 8688 48 48 1570.1700000000 1570.8000000000 0.6300000000 256 57 0.8070175438 25 57 1570.4800000000 698.3432361021 48 100 1723.7500000000 False False 732 1789 1263 1300 1034 1563 1923 2141 1275 1485 1440 1567 2255 1546 1654 3575 1165 3893 2768 1981 1886 2983 1499 1184 1978 2134 1307 3854 1684 1512 1550 1231 1492 1159 1551 1881 1647 1594 1381 2293 1134 1625 1739 741 1474 1437 1066 1375 8689 1583.4200000000 134 8689 35 32 1582.8300000000 1583.8300000000 1.0000000000 262 2559 3.6666666666 3 6 1583.4800000000 166.5190229001 32 100 504.8750000000 False False 566 1149 68 485 831 677 196 141 303 679 910 1116 857 602 78 642 928 88 130 557 208 794 82 164 238 519 262 938 507 932 425 84 8690 1599.3300000000 134 8690 50 48 1598.9000000000 1599.7000000000 0.8000000000 272 3905 1.0000000000 1 5 1599.4100000000 142.5979399223 48 100 274.3541666666 False False 175 328 344 280 260 313 194 206 285 324 276 239 173 230 320 178 266 261 197 252 281 283 361 305 243 240 280 225 405 244 274 243 252 307 408 252 389 205 418 293 215 386 233 174 243 280 405 224 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 8691 1612.2600000000 134 8691 49 48 1611.8800000000 1612.5500000000 0.6700000000 276 342 0.8461538461 33 52 1612.2600000000 324.9978350586 48 100 854.6041666666 False False 182 556 1057 748 433 1174 1248 832 665 661 1129 825 1863 653 558 1768 532 441 389 1154 1295 564 1051 891 570 854 1166 517 419 229 1107 325 2617 1011 471 860 778 754 462 500 1033 1634 1513 226 760 1282 606 658 8692 1616.6800000000 134 8692 46 41 1616.3700000000 1617.3000000000 0.9300000000 277 4097 0.8000000000 4 5 1616.6700000000 171.3218106577 41 100 118.0000000000 False False 170 223 143 84 122 139 115 71 131 121 113 73 137 178 141 124 136 91 143 87 85 78 125 91 171 65 123 108 235 75 128 80 99 76 136 120 89 133 100 101 78 8693 1620.3900000000 134 8693 15 15 1619.9800000000 1621.1000000000 1.1200000000 278 1849 1.5000000000 2 2 1620.4200000000 100.0000000000 15 100 81.0000000000 False False 55 71 74 64 85 67 109 76 151 75 60 107 65 88 68 8694 1631.5600000000 134 8694 50 35 1630.7900000000 1632.4600000000 1.6700000000 284 3058 2.0000000000 1 1 1631.5600000000 100.0000000000 35 100 121.1142857142 False False 126 77 115 64 217 106 201 193 70 126 85 152 73 135 101 103 80 99 73 76 172 60 110 55 120 52 166 151 60 264 278 87 112 115 165 8695 1633.1600000000 134 8695 9 8 1632.8900000000 1633.8600000000 0.9700000000 284 10856 1.0000000000 1 1 1633.1600000000 100.0000000000 8 100 69.2500000000 False False 56 75 80 81 89 52 51 70 8696 1639.6400000000 134 8696 18 18 1639.0100000000 1639.9600000000 0.9500000000 287 12204 1.0000000000 1 1 1639.6400000000 100.0000000000 18 100 72.2222222222 False False 80 76 67 77 80 91 58 83 54 61 66 65 83 66 89 74 57 73 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 8697 1644.8800000000 134 8697 50 47 1644.1800000000 1645.4400000000 1.2600000000 289 827 0.7111111111 40 45 1644.8600000000 112.7434789760 47 100 389.6382978723 False False 521 643 413 259 446 382 566 359 223 150 464 413 463 215 95 516 569 584 571 752 174 365 184 441 311 607 210 423 255 569 480 406 140 124 249 493 292 568 123 570 545 445 456 669 287 96 227 8698 1653.1000000000 134 8698 20 18 1652.4100000000 1653.6800000000 1.2700000000 292 5432 1.0000000000 1 2 1652.7400000000 117.3583042896 18 100 68.0000000000 False False 118 62 67 61 61 70 65 55 69 87 67 73 69 66 58 53 58 65 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 8699 1664.9500000000 134 8699 48 48 1664.2800000000 1665.3500000000 1.0700000000 296 2415 0.8000000000 31 60 1665.0100000000 563.3257395449 48 100 1473.4791666666 False False 372 782 3127 1545 1185 1841 1036 1225 1208 1456 1741 1355 2179 1483 1934 2202 765 886 698 1477 2244 981 2487 2466 1194 1084 2169 525 695 449 2623 381 3071 2035 1396 1433 1787 1210 1224 1109 1530 2080 1709 186 1316 2368 1636 842 8700 1681.2600000000 134 8700 49 48 1680.6700000000 1681.5300000000 0.8600000000 304 1759 0.5000000000 1 12 1681.2500000000 332.9536815064 48 100 177.5000000000 False False 168 378 171 172 119 166 181 162 109 244 129 160 160 181 240 211 158 206 213 97 253 175 139 196 192 164 157 181 173 158 142 149 232 129 165 159 185 135 230 218 198 203 140 158 148 171 193 152 8701 1690.6800000000 134 8701 54 46 1690.0700000000 1691.1700000000 1.1000000000 309 8877 1.0000000000 2 2 1690.7300000000 100.0000000000 46 100 216.9565217391 False False 83 149 161 387 197 240 242 179 66 244 363 391 197 122 279 145 253 271 117 149 266 315 182 158 326 227 256 154 463 95 175 266 257 178 322 173 158 273 85 320 264 66 224 250 148 144 8702 1698.5400000000 134 8702 38 35 1698.2100000000 1699.0300000000 0.8200000000 315 3187 0.1739130434 7 23 1698.6900000000 189.4099279996 35 100 98.5714285714 False False 160 279 125 92 68 93 82 58 67 62 114 192 67 101 82 67 81 80 70 89 90 80 165 90 95 74 105 107 79 77 60 125 89 81 104 8703 1702.2000000000 134 8703 22 21 1701.5100000000 1702.5600000000 1.0500000000 316 12761 1.0000000000 1 1 1702.2000000000 100.0000000000 21 100 142.5714285714 False False 213 234 95 80 91 82 175 143 213 172 57 214 252 64 61 155 111 104 353 68 57 8704 1705.0500000000 134 8704 13 12 1704.9100000000 1705.5400000000 0.6300000000 318 13078 1.0000000000 2 2 1705.1200000000 100.0000000000 12 100 178.2500000000 False False 304 129 242 173 82 176 129 78 404 171 181 70 8705 1707.6900000000 134 8705 53 53 1707.4500000000 1708.0000000000 0.5500000000 319 13984 1.0000000000 1 1 1707.6900000000 100.0000000000 53 100 1688.0188679245 False False 1841 2639 1862 1230 1445 1286 1405 1335 1695 1594 2028 2448 1038 1594 1203 1351 1505 2043 1447 1703 2551 1525 1481 864 2140 2545 1604 1537 1604 2146 1858 1472 1141 1678 766 2251 2021 1044 1210 1779 1447 1277 1967 2059 1480 1884 1838 1920 2065 1561 1727 2377 1954 8829a273-5a01-4823-81c7-7063faa276c1 D171803 A171025 101 True False False 1 8706 1715.9800000000 134 8706 48 48 1715.3900000000 1716.3200000000 0.9300000000 322 3594 0.9090909090 8 11 1716.0000000000 162.2716581760 48 100 336.5416666666 False False 315 217 305 561 290 386 371 457 127 151 438 603 583 341 225 379 278 445 395 63 126 275 427 518 341 233 478 465 376 245 730 277 213 345 424 267 432 297 195 351 123 407 345 98 353 419 223 241 8707 1720.3600000000 134 8707 48 45 1719.9600000000 1720.8000000000 0.8400000000 324 3124 5.0000000000 2 2 1720.4200000000 100.0000000000 45 100 158.3333333333 False False 173 95 235 107 176 153 176 275 156 232 198 119 115 82 79 158 167 171 428 111 103 329 242 111 171 304 115 178 148 160 66 183 96 151 145 200 76 135 88 88 123 164 142 76 125 8708 1725.3200000000 134 8708 55 45 1724.8500000000 1726.0500000000 1.2000000000 327 1335 1.5000000000 1 2 1725.3000000000 102.5862070063 45 100 146.8000000000 False False 175 391 203 120 141 121 83 141 120 185 102 189 94 121 248 215 275 157 129 288 92 159 137 203 104 211 95 150 99 175 97 82 137 169 97 79 90 165 67 133 136 152 99 92 88 8709 1736.7700000000 134 8709 48 48 1736.4400000000 1737.3800000000 0.9400000000 331 7118 0.5000000000 4 4 1736.8000000000 100.0000000000 48 100 325.6041666666 False False 311 560 382 411 284 324 315 392 186 258 384 413 410 333 291 413 388 437 333 148 240 337 412 429 328 308 366 372 313 254 402 350 241 303 286 294 360 250 270 315 191 358 347 214 259 378 246 233 8710 1745.4500000000 134 8710 49 48 1745.2100000000 1745.7300000000 0.5200000000 333 9302 1.0000000000 1 2 1745.4500000000 100.7278646772 48 100 581.6250000000 False False 456 254 621 708 440 661 671 785 465 239 621 901 672 563 430 532 596 681 572 838 391 384 631 1068 666 468 674 900 598 557 1027 381 437 728 677 487 589 555 451 596 389 573 572 240 574 649 490 460 8711 1752.6900000000 134 8711 64 54 1752.2500000000 1753.4800000000 1.2300000000 335 10124 0.6666666666 2 3 1752.7000000000 100.0000000000 54 100 144.2962962962 False False 232 492 189 112 125 134 117 82 146 79 169 134 100 127 69 100 132 123 81 145 197 298 81 123 553 119 119 102 110 119 109 117 133 87 197 116 271 132 104 105 101 112 117 124 144 154 84 122 126 241 96 88 109 94 8712 1756.7600000000 134 8712 50 48 1756.3500000000 1757.0000000000 0.6500000000 337 5603 1.0000000000 2 4 1756.7900000000 202.1689513845 48 100 443.5625000000 False False 517 523 467 643 439 455 568 561 136 145 595 691 656 407 204 540 645 613 550 159 209 453 456 612 407 420 498 631 435 445 716 510 268 348 471 441 479 440 182 520 145 528 484 260 460 444 209 306 8713 1767.9100000000 134 8713 43 41 1767.4200000000 1768.4500000000 1.0300000000 339 13389 1.0000000000 1 1 1767.9100000000 100.0000000000 41 100 325.4634146341 False False 271 189 271 651 264 306 359 415 388 498 568 381 344 259 441 349 256 123 398 236 203 452 433 349 235 679 222 111 267 381 258 391 254 119 349 418 344 68 227 389 228 8714 1774.9700000000 134 8714 61 45 1774.2300000000 1775.5800000000 1.3500000000 340 5295 1.0000000000 1 1 1774.9700000000 100.0000000000 45 100 144.9777777777 False False 197 215 119 145 116 193 244 154 80 204 191 131 104 100 166 119 139 103 70 113 151 222 155 137 181 195 120 160 199 173 93 141 142 79 136 189 123 156 76 98 130 171 128 120 146 8715 1789.5800000000 134 8715 57 49 1789.1000000000 1790.3700000000 1.2700000000 345 2702 3.0000000000 1 1 1789.5800000000 100.0000000000 49 100 209.0408163265 False False 126 157 114 213 154 243 246 57 221 230 259 197 238 233 238 276 219 115 175 217 169 251 205 223 223 229 205 262 235 210 132 220 151 294 217 230 188 247 202 252 219 236 217 218 136 221 248 255 220 8f5d336a-442d-434a-9fb0-e400ff74e343 Citric acid Acid (Tricarboxylic) M000069 101 no C6H8O7 InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) 77-92-9 ChEBI:30769 C00158 citrate 5cb91881-3359-4fbb-a8e4-dd2f007f01ba Citric acid (4TMS) A182004 101 C18H40O7Si4 True False False 1 8716 1802.5500000000 134 8716 46 46 1801.8800000000 1803.0200000000 1.1400000000 347 2940 0.8550724637 25 69 1802.5500000000 879.1900179314 46 100 7160.4130434782 False False 4530 5956 7442 8453 5081 5391 9850 12621 7445 7471 4578 8136 13752 4913 9695 3922 3928 4775 15867 6391 9986 9423 4295 5954 9075 5700 6781 3730 5729 2421 12220 7450 5984 4783 7415 3682 13141 5354 7914 4241 5644 7129 6189 9651 10140 5151 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 8717 1811.5600000000 134 8717 48 48 1811.2800000000 1812.3700000000 1.0900000000 348 162 0.9237288135 15 118 1811.6000000000 4428.7519784363 48 100 34766.5833333333 False False 33225 32637 34379 31374 33212 31140 32626 34087 36636 42903 34002 31273 33598 33890 50068 33029 33692 32980 33652 33607 44084 34700 37327 34131 31802 30672 33036 33674 32414 32203 31382 34183 44222 33396 32661 33577 33582 35311 44464 34016 39988 31123 33643 33671 34492 33765 38262 31005 8718 1815.6600000000 134 8718 31 31 1814.9100000000 1816.7600000000 1.8500000000 348 224 15.0000000000 1 1 1815.6600000000 100.0000000000 31 100 23489.1290322581 False False 25100 4095 23060 19908 21785 18929 25136 23849 25926 19683 27275 30449 22849 30825 22076 30257 28561 24934 22283 23721 24313 22071 18437 24817 24901 26434 23671 20609 25403 25986 20820 8719 1822.2900000000 134 8719 12 11 1821.5400000000 1822.6800000000 1.1400000000 350 12670 1.0000000000 1 1 1822.2900000000 100.0000000000 11 100 93.9090909090 False False 111 58 69 66 105 62 285 74 82 56 65 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 8720 1839.7800000000 134 8720 47 47 1839.3900000000 1840.1900000000 0.8000000000 358 1898 0.7540983606 42 61 1839.8300000000 286.7380255860 47 100 971.0212765957 False False 775 932 729 1120 1154 959 1025 372 799 1506 986 1297 971 825 1059 1055 1156 1086 811 827 1286 1170 1823 818 967 1046 1258 901 1023 1013 607 693 846 967 1247 1159 762 509 1105 614 1079 1157 218 1113 1398 567 848 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 8721 1848.4000000000 134 8721 48 48 1848.1200000000 1848.8600000000 0.7400000000 362 2151 0.8630136986 26 73 1848.4500000000 470.6987929484 48 100 1401.1875000000 False False 1911 4732 2110 744 694 988 586 1208 580 1677 818 459 1380 1294 1251 1152 8689 1717 815 1082 2136 1003 1011 1236 847 779 1214 1650 343 2009 678 1885 2170 794 928 1121 1003 742 1859 957 1147 1228 649 1373 868 1225 1398 1117 8722 1854.5000000000 134 8722 45 45 1854.0700000000 1854.9700000000 0.9000000000 365 2288 0.4000000000 8 10 1854.5200000000 149.2779104699 45 100 286.3777777777 False False 242 443 227 379 350 310 393 363 184 438 376 365 187 118 422 323 375 217 93 436 245 337 321 346 241 268 362 212 417 189 65 360 217 344 265 366 56 310 323 444 240 305 199 111 103 8723 1857.6400000000 134 8723 42 35 1856.2700000000 1858.4800000000 2.2100000000 365 3546 1.0000000000 1 1 1857.6400000000 100.0000000000 35 100 410.1714285714 False False 268 578 293 59 70 76 812 131 496 594 78 3317 134 356 1013 68 117 150 102 373 474 715 139 486 80 106 865 80 512 142 176 116 387 600 393 8724 1866.2300000000 134 8724 36 25 1865.4600000000 1867.6100000000 2.1500000000 370 4637 0.6666666666 1 3 1866.3200000000 112.3184569668 25 100 84.4400000000 False False 121 71 66 104 65 75 89 69 93 91 60 60 87 64 59 166 67 71 86 87 85 61 72 137 105 8725 1869.2600000000 134 8725 12 9 1868.5700000000 1869.8700000000 1.3000000000 371 7897 1.0000000000 1 1 1869.2600000000 100.0000000000 9 100 75.3333333333 False False 153 62 79 57 58 87 74 57 51 8726 1874.8400000000 134 8726 52 47 1874.3800000000 1875.7900000000 1.4100000000 372 792 2.0000000000 1 1 1874.8400000000 100.0000000000 47 100 751.5744680851 False False 1311 2472 1076 448 392 291 456 650 134 539 458 340 670 517 519 604 4369 2426 427 850 537 399 760 458 503 526 1610 249 1121 266 1087 899 345 487 633 386 480 690 524 450 493 302 1191 470 503 589 417 8727 1876.6000000000 134 8727 14 12 1876.1400000000 1877.2700000000 1.1300000000 372 10765 1.0000000000 1 1 1876.6000000000 100.0000000000 12 100 440.6666666666 False False 432 171 172 265 338 920 446 1100 162 450 342 490 8728 1895.4400000000 134 8728 56 45 1894.9100000000 1896.1700000000 1.2600000000 380 582 1.0000000000 1 2 1895.4200000000 103.9224458753 45 100 154.3111111111 False False 231 433 206 70 90 111 106 141 78 133 113 133 116 716 443 107 85 145 77 98 181 74 84 142 399 78 154 84 219 220 106 87 71 77 113 184 109 107 103 73 210 86 124 123 104 8729 1900.7400000000 134 8729 69 54 1899.9300000000 1901.5500000000 1.6200000000 382 13450 1.0000000000 1 2 1900.6600000000 104.9890105363 54 100 243.1111111111 False False 169 446 193 254 273 251 263 73 227 109 216 272 189 88 141 217 327 204 311 101 179 207 233 380 279 285 395 319 228 263 374 229 380 346 296 161 177 270 356 276 346 252 113 371 81 123 64 341 310 109 184 449 151 277 ed1d1e61-fefb-430a-afdc-d1f4a957fc3d Mannitol Polyol (Hexitol) M000687 101 D- C6H14O6 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 69-65-8 ChEBI:16899 C00392 mannitol 17ebbe6c-f35a-4ae9-bb74-8f669ec70581 Mannitol (6TMS) A193002 101 C24H62O6Si6 True False False 1 8730 1907.8400000000 134 8730 15 12 1906.9500000000 1908.2100000000 1.2600000000 385 5350 0.2000000000 9 15 1907.7600000000 148.9553018043 12 100 112.8333333333 False False 137 276 140 59 159 70 57 66 81 142 60 107 8731 1912.7200000000 134 8731 33 30 1912.2000000000 1913.0900000000 0.8900000000 386 5311 1.0000000000 1 2 1912.7200000000 256.4321971271 30 100 147.0333333333 False False 115 140 133 196 153 104 108 163 177 233 187 124 139 169 63 180 144 192 113 182 142 89 116 170 174 72 175 103 218 137 8732 1914.3500000000 134 8732 14 8 1913.6000000000 1915.1400000000 1.5400000000 386 8508 1.0000000000 1 1 1914.3500000000 100.0000000000 8 100 202.7500000000 False False 547 293 86 139 70 260 133 94 8733 1916.3000000000 134 8733 14 14 1915.9600000000 1916.7200000000 0.7600000000 387 2768 6.0000000000 1 1 1916.3000000000 100.0000000000 14 100 1028.2857142857 False False 1606 3503 878 435 1646 517 398 229 1565 1908 204 159 1271 77 8734 1929.7100000000 134 8734 53 47 1929.0800000000 1930.4100000000 1.3300000000 391 3212 2.0000000000 3 4 1929.8300000000 122.8135264326 47 100 297.7446808510 False False 169 428 221 269 304 261 282 182 203 464 318 287 319 390 308 307 203 223 296 445 321 312 392 380 245 251 301 281 373 308 294 159 315 256 317 307 319 222 306 270 286 313 351 301 377 264 294 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 8735 1939.8700000000 134 8735 48 48 1939.1700000000 1940.3700000000 1.2000000000 397 1378 0.7956204379 19 137 1939.9200000000 5224.3156607527 48 100 25968.9375000000 False False 32008 40018 24320 21067 26325 24249 34697 36524 14175 9387 29239 25639 35285 20157 7747 44406 23114 42273 41748 47626 9229 42438 15579 29152 31663 39955 16848 42172 20952 27933 20039 28034 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8739 1977.1600000000 134 8739 48 48 1976.6800000000 1977.7500000000 1.0700000000 407 129 6.0000000000 2 7 1977.1800000000 187.6974058212 48 100 399.7916666666 False False 276 668 365 381 407 405 377 342 356 459 403 426 451 382 449 479 382 446 384 215 542 448 460 494 327 391 494 410 350 251 377 282 471 386 432 403 431 333 432 478 304 401 454 360 413 405 305 303 8740 1986.7300000000 134 8740 48 48 1986.3300000000 1987.0900000000 0.7600000000 411 701 2.8000000000 1 5 1986.7300000000 225.4872195925 48 100 548.1041666666 False False 655 1395 687 464 565 458 699 748 306 227 630 397 701 364 166 1032 593 1056 864 1148 188 838 340 615 643 790 371 823 371 628 491 659 129 337 418 580 405 631 163 759 127 498 538 564 453 296 110 389 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 8741 1997.3600000000 134 8741 47 47 1996.8000000000 1997.8800000000 1.0800000000 413 453 0.8606557377 33 122 1997.3900000000 840.2000489067 47 100 3593.1702127659 False False 6279 8516 2425 2890 3115 4104 4430 1428 2917 4780 3591 3370 2574 3101 4057 8077 4045 3753 906 3565 5946 3041 5043 2376 3559 2966 5181 3557 3953 3049 3339 3227 2041 2829 3016 2719 2888 3304 4101 1661 3047 4057 5311 3408 2799 2498 2040 8742 2026.8600000000 134 8742 11 9 2026.1800000000 2027.5600000000 1.3800000000 423 3822 0.5000000000 4 4 2026.5500000000 100.0000000000 9 100 67.0000000000 False False 54 52 63 67 74 71 65 55 102 8743 2044.1200000000 134 8743 63 53 2043.5000000000 2044.6400000000 1.1400000000 429 3729 3.0000000000 1 1 2044.1200000000 100.0000000000 53 100 158.9245283018 False False 93 132 170 86 141 164 148 116 198 148 203 110 114 115 106 146 167 227 105 180 148 146 153 149 170 647 158 173 149 186 134 129 135 153 153 140 181 159 91 129 198 185 142 192 157 105 149 158 156 159 156 151 163 8744 2070.7700000000 134 8744 48 48 2070.4700000000 2071.2200000000 0.7500000000 438 2804 0.8369565217 43 92 2070.8100000000 351.7730940244 48 100 795.7916666666 False False 698 1436 834 796 807 781 888 780 620 707 826 799 933 844 609 1093 831 929 908 1095 567 984 866 973 680 853 814 905 848 552 772 729 514 726 789 789 762 794 580 1047 417 806 852 673 784 663 520 725 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 8745 2078.4900000000 134 8745 48 48 2078.0000000000 2078.8900000000 0.8900000000 441 3994 0.8066298342 24 181 2078.5000000000 4505.4049327687 48 100 16875.0416666667 False False 10208 19879 9646 16399 15834 16834 21448 19271 15972 15278 16199 19052 21489 17935 13110 22737 9387 21475 21860 23172 14550 21459 16080 19432 21896 20101 16749 24127 16997 11920 16455 8950 13125 14967 18789 20359 19128 17264 13126 22360 9934 17443 16775 8725 16600 16742 10827 17937 8746 2089.8500000000 134 8746 49 48 2089.5500000000 2090.2400000000 0.6900000000 445 868 3.2857142857 5 7 2089.8800000000 159.8619685902 48 100 420.4166666666 False False 559 1194 505 383 339 412 378 432 208 383 401 420 425 418 390 407 747 526 465 271 382 462 401 499 345 429 370 482 368 506 348 495 422 336 370 412 394 316 374 460 273 381 414 279 413 368 281 337 8747 2118.7300000000 134 8747 25 22 2118.1100000000 2119.4700000000 1.3600000000 452 9566 1.0000000000 1 1 2118.7300000000 100.0000000000 22 100 76.0000000000 False False 172 57 64 77 78 62 81 65 107 58 75 86 63 90 98 61 61 74 57 65 66 55 8748 2130.2700000000 134 8748 48 48 2129.8900000000 2130.7100000000 0.8200000000 456 2650 0.8958333333 41 48 2130.2300000000 128.9458719056 48 100 351.9583333333 False False 408 317 390 340 314 345 341 402 347 345 359 371 374 357 327 411 408 348 409 437 326 435 358 353 296 340 378 390 368 279 339 365 321 316 353 370 368 355 298 402 240 362 311 317 359 321 312 312 8749 2136.7500000000 134 8749 48 48 2136.1800000000 2137.2500000000 1.0700000000 457 1624 0.9180327868 29 61 2136.8000000000 347.5047160654 48 100 16328.1875000000 False False 17506 11191 16280 17607 15722 17855 16369 17930 16650 16568 16317 16833 15576 16689 17456 14273 15740 16965 15231 15316 16958 15764 16852 15628 16613 16320 15447 17474 17211 15288 17771 17698 17016 16780 16611 16547 17121 17668 16113 15339 12296 16094 15282 15889 18361 17275 16074 16189 8750 2151.4200000000 134 8750 71 46 2150.6600000000 2152.5400000000 1.8800000000 462 10225 1.0000000000 2 2 2151.5400000000 100.0000000000 46 100 108.3695652173 False False 90 230 127 108 113 91 104 98 84 86 113 125 138 85 91 148 103 127 141 146 77 156 112 144 68 109 106 142 103 90 92 134 73 91 114 92 120 97 65 127 91 101 83 82 82 86 8751 2165.2600000000 134 8751 7 7 2164.6200000000 2165.5300000000 0.9100000000 466 13766 1.0000000000 1 1 2165.2600000000 100.0000000000 7 100 70.7142857142 False False 56 75 68 77 88 61 70 8752 2199.9700000000 134 8752 66 48 2199.1700000000 2200.8900000000 1.7200000000 475 7234 1.0000000000 1 1 2199.9700000000 100.0000000000 48 100 87.7916666666 False False 52 119 91 121 92 72 57 92 63 84 91 101 77 80 90 93 81 92 93 91 108 80 96 90 85 105 97 79 96 83 101 97 90 91 87 80 78 86 105 87 64 69 86 83 115 76 101 67 8753 2206.3400000000 134 8753 7 7 2205.9800000000 2206.7100000000 0.7300000000 476 5955 1.0000000000 1 1 2206.3400000000 100.0000000000 7 100 69.7142857142 False False 66 62 79 92 70 63 56 8754 2216.3500000000 134 8754 60 46 2215.0000000000 2217.2300000000 2.2300000000 477 10197 1.0000000000 1 1 2216.3500000000 100.0000000000 46 100 111.5434782608 False False 104 191 78 101 124 93 94 118 109 127 95 118 127 78 103 132 125 125 122 136 182 220 141 102 110 97 128 103 53 93 110 104 85 80 87 120 97 103 142 76 100 78 72 124 110 114 8755 2223.1200000000 134 8755 18 17 2222.8600000000 2224.0200000000 1.1600000000 478 7602 1.0000000000 1 1 2223.1200000000 100.0000000000 17 100 68.4705882352 False False 96 63 96 58 64 60 68 58 101 59 61 59 65 71 57 73 55 8756 2240.5000000000 134 8756 7 7 2240.2700000000 2240.5700000000 0.3000000000 483 3279 7.0000000000 1 1 2240.5000000000 100.0000000000 7 100 307.2857142857 False False 255 329 284 309 383 327 264 8757 2243.2100000000 134 8757 48 48 2242.5300000000 2244.0100000000 1.4800000000 483 3333 57.0000000000 1 1 2243.2100000000 100.0000000000 48 100 2573.0000000000 False False 2358 4946 3139 2311 2320 2157 2679 2925 2026 3291 2804 2453 2406 2286 2695 3393 3380 2683 2887 3238 2902 3711 2414 2539 1685 2649 2680 2123 2437 2332 2374 1941 2727 2435 2108 2283 2155 2509 2281 2873 1473 2083 2117 2172 2392 2902 2903 1927 8758 2255.3900000000 134 8758 61 44 2254.3400000000 2256.4300000000 2.0900000000 488 14351 1.0000000000 1 1 2255.3900000000 100.0000000000 44 100 100.2954545454 False False 118 246 117 88 68 83 87 112 130 87 128 142 76 113 126 92 85 97 99 154 68 90 88 111 86 108 80 110 91 113 116 103 86 82 104 65 52 92 89 61 97 105 98 70 8759 2263.1200000000 134 8759 28 22 2262.2500000000 2264.1000000000 1.8500000000 490 5899 1.0000000000 2 2 2262.9100000000 100.0000000000 22 100 75.2272727272 False False 79 84 63 60 100 67 99 70 75 90 91 60 80 63 97 69 73 77 68 69 54 67 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 8760 2278.1600000000 134 8760 48 48 2277.5000000000 2278.5700000000 1.0700000000 492 1494 0.8173913043 28 115 2278.2100000000 2251.7436490956 48 100 13454.2083333333 False False 12163 12778 13461 13635 13022 13464 14217 14255 12840 13629 14914 13561 14899 13734 13101 13758 14360 14295 13961 13657 12819 14542 14481 13893 12338 14547 13904 14955 13860 10411 14454 12352 11892 14005 14160 13530 14277 14714 12289 14532 9183 13300 14018 10838 13577 13817 12296 13114 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 8761 2283.7600000000 134 8761 47 47 2283.1200000000 2284.3900000000 1.2700000000 493 2494 0.6338028169 41 71 2283.7700000000 399.6260024605 47 100 1198.3191489361 False False 1010 1005 1066 1234 1179 1521 1210 1067 972 1367 1217 1231 1113 976 1722 1289 1456 1339 1823 1047 1561 1139 1487 1090 1398 1245 1314 1260 739 1354 949 1026 1142 1095 1233 1226 1103 954 1420 612 1323 1280 817 1303 1361 1012 1034 8762 2293.5400000000 134 8762 54 43 2292.7500000000 2294.5500000000 1.8000000000 499 9597 1.0000000000 1 1 2293.5400000000 100.0000000000 43 100 116.2558139534 False False 111 179 90 64 118 135 91 116 124 149 132 94 139 152 88 125 147 190 64 76 116 139 130 142 131 74 123 55 74 126 147 133 140 95 79 163 103 120 106 98 115 96 110 8763 2326.3600000000 134 8763 61 49 2325.6400000000 2326.9500000000 1.3100000000 505 14 1.1000000000 1 10 2326.5400000000 482.5741129763 49 100 330.0816326530 False False 512 371 104 178 434 138 81 1026 695 387 272 1221 117 664 102 515 189 211 731 127 166 240 259 305 264 923 210 476 105 431 235 1010 191 186 152 70 147 65 164 79 66 287 496 157 69 281 864 132 69 8764 2342.7300000000 134 8764 32 23 2342.0100000000 2343.7900000000 1.7800000000 512 11058 1.0000000000 1 1 2342.7300000000 100.0000000000 23 100 75.0869565217 False False 97 80 68 77 66 72 66 67 94 68 83 80 76 88 77 77 71 71 63 71 76 65 74 bdba1211-1afe-4cf4-8ed6-509bff3a2b57 NA A237001 101 True False False 1 8765 2351.9400000000 134 8765 49 48 2351.3400000000 2352.3600000000 1.0200000000 514 3635 0.7884615384 31 52 2352.0200000000 241.0119302593 48 100 646.4791666666 False False 1119 2016 1957 454 625 440 554 546 494 411 737 445 507 502 300 571 1744 560 605 709 618 818 676 799 370 601 615 633 335 915 416 957 493 375 399 414 541 405 513 616 296 651 508 960 454 542 425 390 8766 2400.8000000000 134 8766 52 44 2399.9100000000 2401.4600000000 1.5500000000 525 13720 1.0000000000 1 1 2400.8000000000 100.0000000000 44 100 128.4772727272 False False 96 224 155 122 87 150 145 171 144 112 158 104 93 127 138 143 128 216 91 177 122 122 126 157 107 221 131 112 118 118 95 144 104 140 110 137 78 148 113 112 119 104 68 66 8767 2450.3800000000 134 8767 22 21 2449.8400000000 2451.0500000000 1.2100000000 537 2369 1.2500000000 1 4 2450.3600000000 116.2915308633 21 100 87.7619047619 False False 94 104 92 121 81 113 69 78 69 60 61 64 81 74 59 82 160 76 108 88 109 8768 2577.3100000000 134 8768 23 19 2576.6100000000 2578.3000000000 1.6900000000 561 2090 0.7500000000 7 8 2577.3200000000 100.0000000000 19 100 83.7368421052 False False 63 103 60 64 63 91 125 88 76 75 130 64 63 59 121 83 81 89 93 8769 2616.6200000000 134 8769 48 48 2615.9100000000 2617.0900000000 1.1800000000 569 1159 13.1666666666 1 6 2616.6300000000 1058.8719545253 48 100 9077.4166666666 False False 9270 8747 9608 8293 9562 8363 8534 9041 9687 10628 8328 70 8949 9233 9235 11581 8942 9306 9104 8858 9339 10463 9378 10546 8797 8116 8512 9631 9288 10424 8940 8923 9621 11143 9485 8253 9068 8205 8808 10765 8569 8444 9174 9370 9120 8863 10926 8206 8770 2620.1300000000 134 8770 27 26 2619.1700000000 2620.8100000000 1.6400000000 569 1128 0.4761904761 16 21 2619.6400000000 169.6408317047 26 100 5293.1538461538 False False 731 6605 5151 2450 6160 8103 6311 4080 3983 9645 743 7739 7286 5266 6891 3227 9334 5461 1946 6621 8289 4044 3285 2873 8971 2427 8771 2621.6600000000 134 8771 18 18 2621.3400000000 2622.6600000000 1.3200000000 569 1110 0.8181818181 16 44 2621.6300000000 904.3404184435 18 100 7340.1111111111 False False 4524 7944 7861 7795 8216 524 8070 8226 8828 8142 8475 5902 8121 7596 7860 8721 7766 7551 8772 2657.1800000000 134 8772 58 47 2656.7600000000 2658.4000000000 1.6400000000 580 3416 10.0000000000 1 1 2657.1800000000 100.0000000000 47 100 142.7021276595 False False 167 250 149 125 160 162 182 175 86 101 170 144 130 102 158 124 196 170 128 210 146 152 87 146 125 147 125 161 98 164 203 154 119 101 83 165 99 143 74 157 131 129 161 202 119 127 100 8773 2694.0200000000 134 8773 14 13 2693.3800000000 2695.0300000000 1.6500000000 591 930 0.6666666666 3 3 2694.0200000000 112.1105577324 13 100 80.2307692307 False False 119 53 77 74 87 75 108 61 97 116 68 55 53 8774 2719.9600000000 134 8774 67 48 2718.9400000000 2720.7600000000 1.8200000000 598 970 9.0000000000 1 1 2719.9600000000 100.0000000000 48 100 175.6041666666 False False 115 220 72 185 183 194 215 219 201 180 225 175 220 214 122 236 118 209 191 250 157 197 188 178 240 159 208 192 165 165 156 75 132 126 175 205 210 131 143 236 90 164 204 82 182 191 124 210 8775 2731.3100000000 134 8775 48 47 2730.6900000000 2731.8600000000 1.1700000000 600 2465 0.3333333333 3 15 2731.2500000000 499.7390335892 47 100 320.9361702127 False False 381 681 405 282 372 296 330 496 184 139 421 306 451 192 134 507 433 460 514 445 105 562 195 272 357 402 241 322 246 382 269 404 123 248 214 373 258 383 79 448 307 442 322 299 167 69 166 8776 2743.0200000000 134 8776 10 9 2742.3900000000 2743.5800000000 1.1900000000 602 4383 1.0000000000 2 2 2743.1600000000 100.0000000000 9 100 86.8888888888 False False 84 180 90 79 78 59 74 79 59 8777 2760.9800000000 134 8777 13 12 2760.3900000000 2761.4300000000 1.0400000000 609 9339 1.0000000000 1 1 2760.9800000000 100.0000000000 12 100 80.0833333333 False False 77 163 103 60 82 89 60 54 73 70 64 66 8778 2798.6600000000 134 8778 55 55 2797.9500000000 2799.2900000000 1.3400000000 617 442 18.0000000000 1 1 2798.6600000000 100.0000000000 55 100 1108.6181818181 False False 999 582 1256 1150 1019 1021 842 266 1279 1474 804 1208 521 1783 172 1206 1725 534 2083 510 1076 1545 1040 1196 1660 1452 1489 1132 1962 743 458 1234 1713 1024 398 1664 1465 1544 935 647 1294 1319 1488 935 898 1500 977 178 947 963 368 1746 1967 1117 466 8779 2882.1100000000 134 8779 12 11 2881.8600000000 2882.4600000000 0.6000000000 641 5109 0.4000000000 5 5 2882.8600000000 100.0000000000 11 100 80.0000000000 False False 69 92 84 86 81 98 101 53 56 79 81 8780 2883.1600000000 134 8780 17 13 2882.8400000000 2883.7000000000 0.8600000000 641 9322 1.0000000000 2 2 2882.7800000000 100.0000000000 13 100 81.6923076923 False False 93 89 78 93 57 87 97 99 62 64 95 70 78 8781 3072.0400000000 134 8781 49 42 3071.0800000000 3073.1200000000 2.0400000000 670 2115 0.0975609756 13 41 3071.9000000000 210.3920724777 42 100 106.3571428571 False False 117 220 133 74 68 95 102 157 76 111 81 91 93 123 84 179 140 92 137 64 123 75 179 71 99 100 80 108 132 94 141 81 139 122 69 78 62 81 108 130 100 58 8782 3323.7700000000 134 8782 79 44 3321.9000000000 3325.5000000000 3.6000000000 754 2903 0.1025641025 12 39 3323.7000000000 242.8018212991 44 100 125.1136363636 False False 124 205 151 86 96 129 122 195 84 92 74 102 151 93 206 93 178 171 132 207 69 120 65 100 103 126 119 76 66 112 123 89 131 159 146 245 82 116 80 112 66 224 140 145 8783 956.3500000000 135 8783 25 25 955.4500000000 957.0700000000 1.6200000000 1 4809 0.8125000000 12 16 956.3600000000 125.5592448330 25 100 339.4000000000 False False 356 408 456 390 451 115 231 333 375 477 226 316 456 314 335 372 411 66 363 345 384 297 365 259 384 8784 958.3900000000 135 8784 11 11 958.1300000000 958.7300000000 0.6000000000 3 5811 0.8571428571 11 14 958.3600000000 122.9648617846 11 100 347.9090909090 False False 136 382 503 437 352 382 436 312 68 439 380 8785 971.4200000000 135 8785 14 14 971.0000000000 971.7600000000 0.7600000000 8 1979 1.0000000000 1 3 971.5100000000 108.7896647554 14 100 287.6428571428 False False 72 93 71 447 77 52 81 403 1550 69 519 235 104 254 8786 974.7200000000 135 8786 63 55 974.0600000000 975.9400000000 1.8800000000 9 3929 3.0000000000 1 1 974.7200000000 100.0000000000 55 100 210.1818181818 False False 240 194 133 250 227 120 141 217 258 286 188 232 257 220 232 211 144 200 210 144 287 238 227 241 156 230 203 244 292 181 188 249 240 207 246 201 224 132 232 207 268 233 268 188 210 180 188 146 135 164 172 277 239 170 193 8787 980.7800000000 135 8787 51 46 979.8800000000 982.3200000000 2.4400000000 9 3922 0.5714285714 5 7 980.6200000000 121.7465775966 46 100 352.4565217391 False False 469 219 392 433 265 112 462 364 172 324 415 435 400 318 220 434 551 473 425 485 438 283 459 368 376 414 213 353 381 387 426 354 314 307 338 371 312 469 229 471 148 417 109 383 367 158 8788 988.4600000000 135 8788 29 24 988.0300000000 989.2900000000 1.2600000000 11 15294 1.0000000000 1 1 988.4600000000 100.0000000000 24 100 82.5000000000 False False 69 104 90 53 72 73 81 92 67 66 90 80 111 101 73 100 79 56 112 102 55 74 86 94 8789 1014.3600000000 135 8789 12 12 1014.0100000000 1014.8600000000 0.8500000000 24 13986 1.0000000000 1 1 1014.3600000000 100.0000000000 12 100 67.4166666666 False False 64 53 53 69 69 70 66 94 67 65 65 74 8790 1030.9100000000 135 8790 60 55 1030.1000000000 1031.4500000000 1.3500000000 29 7397 1.0000000000 1 1 1030.9100000000 100.0000000000 55 100 216.5272727272 False False 205 299 102 330 254 160 141 264 162 95 164 280 178 250 237 317 211 267 225 136 294 155 208 209 122 357 293 341 154 260 158 326 236 299 186 159 239 153 105 255 242 256 154 220 284 54 251 207 172 138 322 195 251 152 225 8791 1044.8600000000 135 8791 14 12 1044.5500000000 1045.7800000000 1.2300000000 33 5809 1.0000000000 1 1 1044.8600000000 100.0000000000 12 100 76.1666666666 False False 68 60 85 81 72 93 82 106 68 64 68 67 8792 1050.0200000000 135 8792 34 31 1049.4400000000 1050.6600000000 1.2200000000 36 9948 1.0000000000 1 1 1050.0200000000 100.0000000000 31 100 72.9032258064 False False 98 82 81 54 60 72 68 98 57 58 64 107 104 72 90 81 88 79 61 65 64 62 57 77 56 80 57 62 54 81 71 8793 1064.1600000000 135 8793 7 7 1063.7500000000 1064.6800000000 0.9300000000 40 8511 1.0000000000 1 1 1064.1600000000 100.0000000000 7 100 61.8571428571 False False 57 65 72 62 64 56 57 8794 1084.7700000000 135 8794 53 53 1084.1700000000 1086.1900000000 2.0200000000 48 3142 0.9545454545 22 22 1084.8000000000 100.0000000000 53 100 508.5471698113 False False 504 322 896 412 399 953 665 302 431 312 652 321 279 804 575 1004 339 325 599 621 443 366 420 582 410 345 442 425 347 665 403 397 383 400 822 927 974 395 419 403 427 403 331 369 772 449 584 589 423 426 492 294 711 8795 1088.4500000000 135 8795 42 41 1087.6300000000 1089.5700000000 1.9400000000 48 4684 1.6000000000 5 5 1088.5100000000 100.0000000000 41 100 239.5853658536 False False 185 289 295 309 308 335 83 313 251 107 151 330 323 267 266 332 141 275 336 255 258 282 252 224 319 284 91 73 260 305 249 266 237 330 256 116 69 234 193 78 296 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 8796 1104.1900000000 135 8796 57 54 1103.6400000000 1104.8100000000 1.1700000000 56 4478 0.9375000000 12 16 1104.2400000000 2022.0290498554 54 100 640.2407407407 False False 250 200 523 260 315 318 243 2949 483 1449 1068 381 2223 3092 283 69 234 290 145 2267 260 225 310 1290 234 84 98 459 298 313 198 194 439 391 184 449 291 1116 281 147 289 315 1062 283 1633 897 2447 199 129 1284 145 79 1165 343 0f3d1985-dba7-4525-92f5-cef822a2a08f NA114002 (classified unknown) A114002 101 True False False 1 8797 1131.0900000000 135 8797 52 52 1130.1200000000 1132.1800000000 2.0600000000 70 1857 0.6785714285 15 28 1131.1400000000 8449.7691835664 52 100 2806.5000000000 False False 318 80 5236 467 1005 6876 3328 2557 273 2786 12778 2520 2093 4729 2405 3199 7100 1537 1163 6287 1371 115 771 406 1227 1852 987 617 6994 1139 1731 1758 4930 7581 1162 3461 1043 360 1314 1603 1538 269 5749 3007 3513 4784 8078 1047 2112 2103 780 5799 8798 1140.4700000000 135 8798 23 21 1139.8800000000 1141.2100000000 1.3300000000 71 4926 1.0000000000 1 1 1140.4700000000 100.0000000000 21 100 73.9047619047 False False 86 78 72 61 56 96 60 73 61 70 90 90 72 69 67 63 68 68 81 86 85 8799 1145.8000000000 135 8799 57 48 1145.2000000000 1146.4300000000 1.2300000000 72 4662 22.0000000000 1 1 1145.8000000000 100.0000000000 48 100 117.6041666666 False False 73 126 83 149 108 112 109 130 62 157 118 116 122 159 142 112 83 132 141 79 144 127 143 112 158 124 135 124 115 85 139 78 123 116 160 99 115 121 154 139 115 101 102 69 113 99 112 110 3762963d-6c2a-4bff-ad94-3180e51bca68 Benzyl Alcohole Alcohol (Aromatic) M000422 101 C7H8O InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 100-51-6 ChEBI:17987 C00556 benzylalcohol 2d367f6b-d827-4ab7-8bda-5c6c7315af7f Benzylalcohol (1TMS) A115003 101 C10H16OSi 14642-79-6 True False False 1 8800 1152.9400000000 135 8800 56 55 1152.5100000000 1153.4800000000 0.9700000000 74 7324 1.0000000000 2 3 1152.9000000000 106.5063442908 55 100 424.0000000000 False False 689 330 231 831 307 256 202 359 367 590 168 355 293 587 388 820 589 294 570 185 370 658 510 386 153 803 853 1120 283 270 113 820 636 419 348 403 688 447 253 243 753 653 569 326 280 212 150 193 150 165 304 352 482 412 132 b1b92fe0-7cc2-45f3-94d3-da8b65f81beb Phosphoric acid monomethyl ester Acid (Phosphate) M000507 101 no CH5O4P InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4) ChEBI:340824 monomethylphosphate 4485adb0-af5f-4a51-bf60-702f4c975de2 Phosphoric acid monomethyl ester (2TMS) A119001 101 C7H21O4PSi2 18291-81-1 True False False 1 8801 1168.7600000000 135 8801 45 44 1167.9700000000 1169.5400000000 1.5700000000 80 4544 1.0000000000 6 7 1168.8400000000 502.9686293189 44 100 232.4318181818 False False 102 194 191 290 84 133 287 376 182 139 171 380 531 279 115 127 257 337 152 280 230 146 142 284 241 163 486 80 434 377 291 67 247 88 380 222 292 241 170 52 107 277 388 215 8802 1178.6500000000 135 8802 19 18 1177.6800000000 1179.1900000000 1.5100000000 86 10547 1.0000000000 1 1 1178.6500000000 100.0000000000 18 100 85.0555555555 False False 86 64 59 71 55 138 111 93 202 97 56 66 101 58 92 54 65 63 8803 1196.6500000000 135 8803 43 42 1196.1300000000 1197.4000000000 1.2700000000 91 3756 0.4000000000 1 10 1196.7400000000 1363.5467377863 42 100 551.0238095238 False False 271 252 572 233 211 636 1065 160 358 255 793 2303 348 384 181 354 1071 263 729 285 272 268 912 393 536 330 1026 1673 614 248 574 217 1198 256 557 216 189 65 423 836 1219 397 8804 1204.8500000000 135 8804 17 13 1204.3100000000 1205.2700000000 0.9600000000 95 12947 1.0000000000 1 1 1204.8500000000 100.0000000000 13 100 78.1538461538 False False 70 78 70 91 57 85 88 87 72 79 85 72 82 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 8805 1236.0400000000 135 8805 54 54 1235.4700000000 1236.5300000000 1.0600000000 108 1612 1.0000000000 24 26 1236.1000000000 162.2291340172 54 100 835.9814814814 False False 938 827 985 810 826 668 620 862 998 731 789 644 913 751 895 828 784 1008 801 786 969 831 743 910 931 979 859 982 772 693 921 917 799 778 904 1021 879 833 780 924 932 972 762 824 925 728 754 672 662 772 872 863 863 653 8806 1253.3200000000 135 8806 55 55 1252.8200000000 1254.2900000000 1.4700000000 114 4354 0.6000000000 2 5 1253.1000000000 2411.9516786667 55 100 1880.9818181818 False False 1890 3249 1496 2426 1881 1615 1894 989 2677 472 1568 1344 876 2309 733 2374 1875 1726 1412 2337 850 2170 2685 2310 2440 1465 2743 2254 1887 2492 2345 2042 2750 1928 1473 2306 1886 1053 2366 2119 2672 2123 2183 1179 2697 423 1309 1638 2045 1820 1634 2112 2019 1260 1633 8807 1259.4100000000 135 8807 55 55 1259.0400000000 1259.8600000000 0.8200000000 118 10115 1.0000000000 1 1 1259.4100000000 100.0000000000 55 100 1141.0545454545 False False 1335 1604 1807 958 1116 837 1174 1455 1171 1441 1045 1191 1345 947 1471 1055 932 1132 915 873 1486 1398 1044 1194 1994 972 1095 818 1294 1166 1053 834 1224 1235 1416 577 1720 548 633 1068 1155 1067 1262 1032 1320 996 789 1306 1047 1083 1378 980 834 838 1098 8808 1262.4600000000 135 8808 54 54 1262.1600000000 1262.9000000000 0.7400000000 118 2037 0.3333333333 1 9 1262.5600000000 3879.7646464999 54 100 2109.6111111111 False False 231 707 184 4442 1428 125 762 83 790 187 1616 6435 868 78 1030 1526 3490 10603 2534 72 319 1098 1064 291 6101 1022 3373 412 1119 1018 3738 571 2940 272 3892 242 5281 7457 4079 850 2421 863 6472 1025 245 3640 146 1477 1195 502 1125 2694 8958 826 8809 1289.8700000000 135 8809 62 46 1289.2200000000 1290.6700000000 1.4500000000 128 3949 0.4000000000 4 5 1290.0000000000 123.1076269487 46 100 121.8913043478 False False 116 225 85 119 120 105 90 132 99 98 123 171 87 103 142 100 127 194 139 141 99 163 143 99 121 133 124 186 132 74 110 74 138 127 127 129 106 120 191 82 74 77 103 130 122 107 8810 1296.2600000000 135 8810 41 35 1295.6700000000 1296.6400000000 0.9700000000 130 11262 1.0000000000 1 1 1296.2600000000 100.0000000000 35 100 403.5714285714 False False 248 1342 86 132 416 846 262 148 285 93 1383 1378 261 431 197 569 233 212 133 588 218 201 413 660 64 81 218 75 361 254 872 968 174 119 204 8811 1301.9700000000 135 8811 47 46 1301.2700000000 1302.5000000000 1.2300000000 132 4417 2.0000000000 1 1 1301.9700000000 100.0000000000 46 100 369.8913043478 False False 317 576 558 256 267 247 578 347 269 310 236 403 159 60 833 94 346 287 485 636 96 318 145 429 338 554 365 228 310 287 303 104 243 269 406 195 572 115 312 447 573 1999 286 176 141 540 8812 1309.1600000000 135 8812 53 48 1308.8100000000 1309.5800000000 0.7700000000 136 1815 6.0000000000 1 1 1309.1600000000 100.0000000000 48 100 217.0000000000 False False 175 314 188 184 162 198 156 184 250 449 161 201 166 226 363 128 246 217 157 184 544 204 273 224 100 148 236 208 165 126 176 163 369 223 233 116 179 117 463 163 298 137 134 226 155 179 349 199 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 8813 1319.1700000000 135 8813 48 48 1318.9100000000 1319.5100000000 0.6000000000 140 3075 0.9473684210 19 57 1319.2300000000 1655.5958966366 48 100 3151.3125000000 False False 865 1859 957 3364 2458 2803 4152 2849 2978 3208 2921 3021 3880 2605 3836 4044 1162 3488 3380 3968 4546 3373 3126 4565 3158 2902 3058 4979 3076 1885 3407 864 4759 1833 4069 3796 3986 2844 4358 3368 3584 3850 3059 1462 2404 3831 4066 3257 8814 1332.3200000000 135 8814 16 13 1331.8800000000 1333.0200000000 1.1400000000 146 9574 1.0000000000 1 1 1332.3200000000 100.0000000000 13 100 68.8461538461 False False 71 68 79 60 59 65 69 68 67 66 68 98 57 8815 1344.9900000000 135 8815 52 46 1344.5900000000 1345.6600000000 1.0700000000 153 3514 2.0000000000 1 1 1344.9900000000 100.0000000000 46 100 145.8043478260 False False 66 95 59 176 120 158 122 136 119 284 113 148 117 167 267 136 105 93 110 333 152 162 91 139 120 173 134 133 133 94 220 189 141 145 131 79 297 150 292 86 111 57 111 96 232 115 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 8816 1350.0000000000 135 8816 50 48 1349.6400000000 1350.2900000000 0.6500000000 154 4216 0.8627450980 37 51 1350.0200000000 357.4705756312 48 100 899.2500000000 False False 389 774 1432 446 471 1420 2013 622 595 129 1581 781 3893 349 156 3694 478 650 786 1630 151 601 389 944 570 1289 398 666 333 607 1402 679 1039 573 356 629 457 1278 98 531 163 2713 2626 498 675 542 126 542 8817 1373.6600000000 135 8817 9 8 1373.2200000000 1373.9600000000 0.7400000000 163 10575 1.0000000000 1 1 1373.6600000000 100.0000000000 8 100 72.8750000000 False False 77 56 55 68 68 76 104 79 8818 1375.0800000000 135 8818 34 29 1374.2900000000 1375.4600000000 1.1700000000 163 4120 0.1250000000 5 24 1375.2600000000 288.6765973979 29 100 137.5517241379 False False 78 178 69 137 200 150 133 367 64 412 67 79 54 135 109 58 71 166 83 211 63 68 135 73 332 270 59 65 103 8819 1390.1800000000 135 8819 50 45 1389.6200000000 1390.6400000000 1.0200000000 171 4970 2.0000000000 1 1 1390.1800000000 100.0000000000 45 100 151.7333333333 False False 100 236 114 115 152 119 108 181 254 121 90 72 153 291 139 151 152 92 255 269 265 212 98 114 143 209 125 131 106 81 207 193 146 135 138 250 104 164 75 83 97 108 140 209 131 8820 1400.6400000000 135 8820 12 12 1400.4800000000 1400.8400000000 0.3600000000 178 4571 0.1538461538 5 13 1400.7600000000 126.3487220871 12 100 94.1666666666 False False 86 122 99 77 156 89 68 110 59 97 74 93 8821 1405.7100000000 135 8821 55 48 1405.2400000000 1406.2400000000 1.0000000000 180 4936 16.0000000000 1 1 1405.7100000000 100.0000000000 48 100 210.1250000000 False False 147 290 167 186 225 195 249 278 143 133 289 267 270 160 105 341 224 305 298 238 149 404 187 230 233 229 167 391 216 241 153 190 116 114 172 189 179 201 96 343 109 172 275 104 236 157 155 168 8822 1411.0500000000 135 8822 49 48 1410.5600000000 1411.3800000000 0.8200000000 182 2887 7.0000000000 2 2 1411.0600000000 100.0000000000 48 100 220.4166666666 False False 128 211 244 197 170 222 176 149 237 291 249 228 183 244 280 219 164 214 162 389 289 382 300 180 153 246 296 190 228 139 219 171 278 285 198 202 199 197 242 210 244 213 222 66 210 259 199 206 8823 1420.9600000000 135 8823 30 25 1420.5900000000 1421.4500000000 0.8600000000 188 3450 2.0000000000 1 1 1420.9600000000 100.0000000000 25 100 133.7600000000 False False 121 94 76 112 184 55 60 108 229 324 110 120 103 118 120 119 111 134 54 96 247 81 151 126 291 8824 1442.2300000000 135 8824 9 9 1441.8400000000 1442.4900000000 0.6500000000 196 12592 1.0000000000 1 1 1442.2300000000 100.0000000000 9 100 68.5555555555 False False 75 69 68 58 55 81 64 77 70 8825 1453.1600000000 135 8825 18 16 1452.4600000000 1453.5200000000 1.0600000000 201 11314 1.0000000000 1 1 1453.1600000000 100.0000000000 16 100 65.2500000000 False False 64 66 68 66 58 54 73 66 73 74 70 69 64 63 53 63 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 8826 1462.9000000000 135 8826 48 48 1462.5900000000 1463.3500000000 0.7600000000 206 1008 0.8933333333 30 75 1462.9400000000 2249.4793753122 48 100 6206.6458333333 False False 3997 7548 6870 5353 7444 6888 6563 7562 5067 7702 7760 5427 6158 5476 5989 10857 5368 6420 7858 10240 6883 11514 5955 5582 5193 8310 5671 5062 4985 4419 4824 3124 5137 4687 4641 6079 5316 5858 5820 9051 4008 5991 7192 3640 7767 4742 4473 5448 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 8827 1475.6900000000 135 8827 49 49 1475.1400000000 1476.4400000000 1.3000000000 211 619 0.8965517241 25 87 1475.7400000000 1623.1601865093 49 100 6787.3469387755 False False 2334 4769 3637 5337 5888 5839 3311 3392 6534 20316 4748 3747 4305 8566 21281 5595 92 2952 4488 3244 4738 22608 4174 9948 6305 3975 4016 8633 3917 5178 1703 5779 1454 18419 8773 6244 3951 5300 2808 18727 4626 13515 4485 5387 2992 4693 7346 17479 5032 8828 1488.7500000000 135 8828 25 24 1488.3200000000 1489.0700000000 0.7500000000 217 4632 1.0000000000 1 2 1488.7000000000 100.0000000000 24 100 90.2083333333 False False 123 221 89 64 68 75 85 60 80 175 62 93 64 101 73 82 102 72 80 73 81 104 56 82 8829 1500.3000000000 135 8829 15 11 1499.4100000000 1500.9100000000 1.5000000000 221 5349 1.0000000000 1 2 1500.3000000000 100.0000000000 11 100 78.0909090909 False False 73 65 75 78 103 88 138 61 55 56 67 8830 1508.0800000000 135 8830 41 37 1507.5500000000 1508.4700000000 0.9200000000 226 3616 2.0000000000 1 2 1508.1000000000 114.0982460159 37 100 195.7837837837 False False 212 191 112 206 253 114 144 201 112 356 89 473 136 105 93 76 238 80 162 150 178 86 192 81 837 195 87 177 173 109 111 197 466 343 111 278 120 8831 1521.9200000000 135 8831 55 40 1521.1300000000 1522.7100000000 1.5800000000 232 12122 1.0000000000 1 1 1521.9200000000 100.0000000000 40 100 122.1000000000 False False 144 105 83 81 96 102 132 92 64 100 140 254 137 169 64 183 57 115 80 128 104 156 66 223 135 147 83 133 103 165 91 76 171 157 112 72 106 151 185 122 8832 1526.9600000000 135 8832 52 45 1526.0700000000 1527.9500000000 1.8800000000 234 10775 1.0000000000 1 1 1526.9600000000 100.0000000000 45 100 280.3777777777 False False 164 128 161 395 279 300 210 310 299 395 269 261 180 393 573 250 316 104 427 320 387 158 279 179 376 312 73 292 146 294 382 282 318 342 244 406 373 221 166 159 169 310 299 519 197 8833 1537.1800000000 135 8833 18 14 1536.3600000000 1537.6400000000 1.2800000000 240 6788 0.1818181818 10 11 1537.3200000000 108.8427260876 14 100 79.2142857142 False False 70 198 61 77 75 74 55 74 67 85 52 66 79 76 eb7383e2-8025-4347-a7fa-758a2bed3e16 Threonic acid Acid (Hydroxy) M000078 101 L- C4H8O5 InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1 7306-96-9 ChEBI:15908 C01620 threonate 37ec4174-f358-4860-9d99-98104be33a70 Threonic acid (4TMS) A156001 101 C16H40O5Si4 38191-88-7 True False False 1 8834 1543.1200000000 135 8834 49 49 1542.8700000000 1543.6100000000 0.7400000000 244 4987 0.9743589743 37 39 1543.1900000000 103.0213545640 49 100 309.4285714285 False False 340 453 318 266 321 298 271 382 63 267 385 283 327 188 306 419 317 487 353 237 277 517 294 320 329 205 221 408 283 259 217 220 241 419 285 246 232 241 253 735 378 315 268 246 340 224 245 395 268 19b5ec6a-0881-47a0-8f72-d76dd8efd861 D155405 A155014 101 True False False 1 8835 1552.5700000000 135 8835 49 48 1552.1700000000 1553.0000000000 0.8300000000 248 3964 0.6363636363 20 22 1552.6700000000 119.1219255183 48 100 282.3541666666 False False 336 581 402 260 317 242 366 297 220 241 351 285 308 224 149 326 545 327 359 386 249 333 236 303 278 343 199 366 240 301 223 318 210 150 188 300 221 273 188 302 148 218 331 250 267 240 141 215 8836 1570.4200000000 135 8836 48 48 1570.1200000000 1570.8300000000 0.7100000000 256 84 17.0000000000 1 1 1570.4200000000 100.0000000000 48 100 1145.4375000000 False False 553 1240 860 923 628 1113 1245 1380 713 917 766 1093 1616 929 1200 2409 722 2624 1762 1400 967 2005 898 841 1440 1520 875 2631 1210 964 973 803 942 867 1050 1367 965 977 1029 1541 617 1140 1052 470 755 1080 954 955 8837 1583.4400000000 135 8837 32 28 1582.9100000000 1583.8400000000 0.9300000000 262 2562 1.4444444444 7 9 1583.5000000000 247.9010516908 28 100 344.7857142857 False False 341 632 254 486 480 123 77 175 370 562 747 521 376 73 485 535 119 320 159 408 95 174 311 169 565 314 537 246 8838 1599.5600000000 135 8838 20 16 1598.6600000000 1600.1200000000 1.4600000000 272 7617 1.0000000000 1 1 1599.5600000000 100.0000000000 16 100 68.7500000000 False False 79 58 65 78 57 57 72 78 57 96 68 73 58 72 74 58 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 8839 1612.2300000000 135 8839 48 48 1611.8800000000 1612.6100000000 0.7300000000 276 342 0.8461538461 43 52 1612.2600000000 216.3906671192 48 100 570.7291666666 False False 109 356 693 560 273 758 809 559 445 423 729 550 1251 422 417 1274 345 307 240 762 887 344 664 599 369 602 718 370 288 192 771 226 1809 671 327 581 501 490 310 371 659 1124 1025 152 489 827 328 419 8840 1620.2800000000 135 8840 16 11 1619.8200000000 1620.8300000000 1.0100000000 278 1842 1.0000000000 1 2 1620.2100000000 107.3182082050 11 100 75.3636363636 False False 60 68 96 73 82 81 110 61 77 67 54 46dd083d-bfd3-4ce1-b2d9-6c6d5fefd3d9 Benzoic acid, 4-hydroxy- Acid (Aromatic) M000463 101 C7H6O3 InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) 99-96-7 ChEBI:30763 C00156 268378c6-0982-40e1-96ac-1a26f13758a3 Benzoic acid, 4-hydroxy- (2TMS) A164003 101 C13H22O3Si2 2078-13-9 True False False 1 8841 1631.4800000000 135 8841 56 53 1630.6400000000 1631.8000000000 1.1600000000 284 3042 0.8000000000 6 10 1631.4900000000 1718.2251466355 53 100 641.7924528301 False False 372 866 69 637 798 155 835 1282 194 900 1197 1077 354 784 476 453 915 103 1027 955 259 214 823 116 538 566 661 95 1032 784 349 344 1016 805 270 645 340 136 865 334 335 67 1063 941 86 1809 1789 868 952 832 244 218 1170 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 8842 1644.8500000000 135 8842 50 48 1644.5500000000 1645.1600000000 0.6100000000 289 827 0.7111111111 27 45 1644.8600000000 220.2348825344 48 100 740.3750000000 False False 971 1222 683 525 831 823 1175 710 446 302 870 804 807 404 201 1053 1100 1203 1129 1544 313 780 408 795 600 1211 471 799 486 1076 871 843 281 228 467 960 555 1146 274 927 130 904 772 932 1294 547 234 431 8843 1665.0200000000 135 8843 48 47 1664.3500000000 1665.4100000000 1.0600000000 296 2422 5.7500000000 1 8 1665.0200000000 163.1246285435 47 100 432.4680851063 False False 97 205 895 472 304 558 373 301 347 475 473 386 662 418 547 626 147 253 220 413 676 262 786 708 343 334 634 154 195 93 743 116 921 575 387 382 465 392 371 295 432 636 460 361 691 520 222 8844 1681.2800000000 135 8844 51 47 1680.8400000000 1681.7700000000 0.9300000000 304 1765 3.0000000000 1 1 1681.2800000000 100.0000000000 47 100 118.2765957446 False False 105 276 127 118 105 103 110 115 136 88 102 120 124 154 155 108 122 128 77 157 141 92 122 114 86 83 126 98 90 117 109 162 67 108 105 104 101 141 169 133 151 99 90 105 105 115 96 8845 1690.5500000000 135 8845 56 40 1689.4800000000 1691.1100000000 1.6300000000 309 9194 0.4000000000 2 5 1690.8400000000 200.1423221051 40 100 113.1500000000 False False 100 103 180 137 94 75 103 177 179 97 59 111 67 138 108 57 62 137 124 77 91 115 117 131 80 232 99 80 127 136 86 161 81 68 103 186 150 110 123 65 8846 1698.6800000000 135 8846 36 29 1697.9100000000 1699.1700000000 1.2600000000 315 3190 3.0000000000 1 1 1698.6800000000 100.0000000000 29 100 89.9310344827 False False 132 251 123 70 63 77 53 61 67 158 96 71 66 68 67 64 64 83 157 75 93 67 96 77 71 93 89 74 82 8847 1702.2700000000 135 8847 18 18 1701.8500000000 1702.5600000000 0.7100000000 316 3583 0.6666666666 1 3 1702.2700000000 170.9276882706 18 100 121.1666666666 False False 150 170 88 98 53 80 66 125 102 144 119 194 184 69 119 106 83 231 8848 1707.7300000000 135 8848 53 53 1707.4700000000 1707.9500000000 0.4800000000 319 14677 1.0000000000 1 1 1707.7300000000 100.0000000000 53 100 1262.5849056603 False False 1321 1659 1317 860 1132 870 1378 912 1252 1027 1210 1622 744 1368 1003 1035 1500 1375 983 1176 1449 1109 1216 927 1610 1436 1549 1203 1021 1358 1198 1472 1008 1580 1016 1379 1383 938 1528 1434 1105 1289 1506 1575 1001 1257 1434 1465 1351 1008 1537 1546 1285 8849 1715.9600000000 135 8849 46 44 1715.5100000000 1716.5900000000 1.0800000000 322 3599 3.0000000000 1 1 1715.9600000000 100.0000000000 44 100 158.6590909090 False False 151 94 138 254 98 146 127 186 115 189 254 292 142 92 184 115 180 163 91 174 220 141 130 226 210 186 85 331 111 96 153 193 133 198 132 99 166 187 141 60 170 207 102 119 8850 1720.5000000000 135 8850 45 40 1720.0100000000 1721.0700000000 1.0600000000 324 3115 2.3333333333 3 3 1720.5000000000 101.6742787369 40 100 116.2750000000 False False 116 166 63 125 107 116 147 107 142 162 106 70 66 128 116 110 279 60 81 61 222 148 98 124 201 78 108 124 118 111 124 101 130 57 103 73 91 129 104 79 8851 1725.3200000000 135 8851 50 40 1724.5500000000 1725.9600000000 1.4100000000 327 1321 0.1612903225 9 31 1725.2700000000 202.6822087900 40 100 112.2250000000 False False 120 307 160 87 114 82 91 54 62 115 97 96 84 107 196 151 201 83 90 206 76 115 98 162 158 74 118 97 121 59 62 129 112 68 131 79 101 91 76 59 8852 1736.9200000000 135 8852 53 48 1736.4900000000 1737.3300000000 0.8400000000 331 2617 2.0000000000 1 2 1736.9500000000 106.0875181449 48 100 201.2083333333 False False 220 392 271 219 195 202 169 215 116 198 216 241 246 189 217 233 260 280 193 104 154 228 218 246 191 180 230 226 179 176 229 220 142 189 202 161 195 136 162 202 134 205 207 196 176 206 158 134 8853 1745.5000000000 135 8853 50 48 1744.9900000000 1745.8400000000 0.8500000000 333 7739 1.0000000000 1 1 1745.5000000000 100.0000000000 48 100 340.4791666666 False False 374 172 343 443 347 379 379 367 285 191 384 486 422 294 249 320 352 390 387 547 210 288 417 492 434 299 376 475 367 291 500 244 199 465 327 277 352 381 261 260 241 317 306 151 345 345 322 290 8854 1752.8100000000 135 8854 63 53 1752.2100000000 1753.2900000000 1.0800000000 335 10124 0.6666666666 3 3 1752.7000000000 101.7085133880 53 100 143.6226415094 False False 205 411 192 104 142 108 104 92 116 93 181 119 112 125 118 129 108 86 128 175 255 95 137 545 119 133 120 126 127 137 108 128 108 183 138 251 129 111 106 84 91 125 112 151 153 125 113 108 221 103 103 103 116 8855 1756.7600000000 135 8855 49 44 1756.3500000000 1757.2400000000 0.8900000000 337 5604 0.7500000000 3 4 1756.7900000000 100.7436199581 44 100 190.8181818181 False False 189 209 171 257 170 197 221 247 243 305 272 147 118 192 241 289 232 72 147 197 217 188 178 189 303 162 173 313 220 77 148 193 172 178 190 85 204 193 201 78 214 186 79 139 8856 1767.9000000000 135 8856 43 36 1767.2400000000 1768.6300000000 1.3900000000 339 15076 1.0000000000 1 1 1767.9000000000 100.0000000000 36 100 141.7500000000 False False 83 97 265 98 124 147 184 181 259 212 136 205 103 188 156 100 154 69 75 59 178 150 138 181 88 128 183 88 139 99 106 175 171 106 171 107 8857 1774.9700000000 135 8857 33 27 1774.1100000000 1775.5800000000 1.4700000000 340 13783 1.0000000000 1 1 1774.9700000000 100.0000000000 27 100 85.8148148148 False False 58 61 58 77 71 65 107 94 103 72 82 100 107 139 106 63 97 135 75 103 81 69 83 74 67 102 68 8858 1789.5900000000 135 8858 53 52 1789.2900000000 1790.1300000000 0.8400000000 345 2715 7.0000000000 1 1 1789.5900000000 100.0000000000 52 100 603.8846153846 False False 310 396 214 712 558 734 647 101 641 580 746 77 674 106 772 764 809 912 630 68 243 559 640 543 908 762 738 513 729 611 675 675 857 342 760 275 950 682 691 638 791 572 934 758 812 596 553 245 667 722 776 734 8f5d336a-442d-434a-9fb0-e400ff74e343 Citric acid Acid (Tricarboxylic) M000069 101 no C6H8O7 InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) 77-92-9 ChEBI:30769 C00158 citrate 5cb91881-3359-4fbb-a8e4-dd2f007f01ba Citric acid (4TMS) A182004 101 C18H40O7Si4 True False False 1 8859 1802.4900000000 135 8859 46 46 1802.0900000000 1803.0200000000 0.9300000000 347 2940 0.8550724637 31 69 1802.5500000000 724.0730031323 46 100 5881.7173913043 False False 3740 4757 6903 6671 4391 4409 8064 10658 5772 5914 3707 6714 11983 4250 7917 3319 3370 3645 12475 5280 8137 7255 3131 4430 7428 4741 6071 3159 4709 2108 9949 6034 4489 4273 5625 3195 9895 4272 7289 3632 4565 5893 5738 7537 8580 4485 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 8860 1811.5700000000 135 8860 48 48 1811.3000000000 1812.3700000000 1.0700000000 348 162 0.9237288135 26 118 1811.6000000000 2476.2859368845 48 100 19447.7916666667 False False 18888 18321 19347 17395 18660 17377 18189 18765 20405 24602 19139 17245 18807 18818 28932 18411 19055 18455 18774 18866 25091 19148 22464 19095 17816 17537 18456 18714 18058 18086 17460 18806 24394 18560 18898 18871 17655 19465 24373 18983 22216 17533 18765 18500 19071 18840 21034 17154 8861 1815.6600000000 135 8861 31 31 1814.9100000000 1816.8200000000 1.9100000000 348 205 3.2000000000 3 5 1815.6600000000 1513.0601213255 31 100 13054.8387096774 False False 13895 2161 12944 10992 12141 10363 14459 13202 14155 10623 13225 16933 12934 17172 12367 16807 15615 13719 13443 13816 13538 12814 10768 14690 13592 14619 13087 10841 13657 14014 12114 8862 1839.8800000000 135 8862 47 47 1839.3900000000 1840.2100000000 0.8200000000 358 1944 19.5000000000 1 2 1839.9600000000 108.2611444002 47 100 779.8085106382 False False 592 725 673 777 1019 754 840 327 628 1289 871 1106 891 693 837 892 934 799 672 549 1049 1006 1355 727 774 857 867 697 813 852 354 506 649 842 1012 976 599 377 876 487 824 1083 146 961 979 472 643 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 8863 1848.4500000000 135 8863 48 48 1848.0500000000 1848.8600000000 0.8100000000 362 2151 0.8630136986 47 73 1848.4500000000 259.1130726339 48 100 770.3750000000 False False 1142 2550 1163 416 398 538 306 635 302 906 401 259 736 775 717 617 4746 1030 454 596 1182 556 536 694 467 436 686 953 208 1111 407 951 1159 428 527 611 504 403 1053 552 602 677 376 773 484 647 726 582 8864 1854.5000000000 135 8864 43 42 1853.9700000000 1855.1000000000 1.1300000000 365 2288 0.4000000000 10 10 1854.5200000000 100.0000000000 42 100 201.9047619047 False False 153 276 201 234 250 184 239 218 142 308 246 213 160 78 279 255 227 138 298 169 222 206 230 171 175 270 138 239 168 227 147 234 166 238 252 206 289 159 193 151 75 56 8865 1857.6000000000 135 8865 30 29 1856.9900000000 1858.4000000000 1.4100000000 365 6863 1.0000000000 1 1 1857.6000000000 100.0000000000 29 100 301.6551724137 False False 111 260 284 84 63 472 122 126 332 103 2529 146 221 592 98 103 97 170 429 343 564 126 57 490 134 96 67 355 174 8866 1866.3300000000 135 8866 33 22 1865.5900000000 1867.3400000000 1.7500000000 370 4637 0.6666666666 2 3 1866.3200000000 103.6955529225 22 100 78.7272727272 False False 92 60 106 79 83 77 80 78 57 79 90 64 73 112 77 51 58 62 73 88 100 93 8867 1874.8200000000 135 8867 52 47 1874.2400000000 1875.3900000000 1.1500000000 372 807 3.0000000000 1 1 1874.8200000000 100.0000000000 47 100 504.2978723404 False False 854 1551 719 288 208 226 264 442 101 354 289 268 445 377 335 427 2773 1564 375 589 436 320 593 233 348 314 1085 211 723 228 685 631 238 274 444 237 348 441 366 315 399 224 783 297 342 396 342 8868 1895.4900000000 135 8868 31 29 1894.8300000000 1896.0500000000 1.2200000000 380 580 0.4444444444 7 9 1895.4400000000 171.4975503615 29 100 115.0000000000 False False 130 225 116 102 63 98 65 75 78 456 259 89 68 93 67 54 207 81 68 145 119 89 65 55 94 69 160 89 56 8869 1900.7400000000 135 8869 105 55 1899.1900000000 1901.8500000000 2.6600000000 382 11825 1.0000000000 1 1 1900.7400000000 100.0000000000 55 100 104.4909090909 False False 98 184 76 115 119 94 88 62 105 87 80 138 69 116 82 73 99 130 100 110 96 94 99 104 213 128 141 124 113 81 137 130 85 139 139 121 98 102 110 73 96 128 103 74 108 67 69 71 117 108 74 107 105 79 89 ed1d1e61-fefb-430a-afdc-d1f4a957fc3d Mannitol Polyol (Hexitol) M000687 101 D- C6H14O6 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 69-65-8 ChEBI:16899 C00392 mannitol 17ebbe6c-f35a-4ae9-bb74-8f669ec70581 Mannitol (6TMS) A193002 101 C24H62O6Si6 True False False 1 8870 1907.8400000000 135 8870 9 7 1907.3900000000 1908.5200000000 1.1300000000 385 5350 0.2000000000 11 15 1907.7600000000 100.0000000000 7 100 101.1428571428 False False 91 197 93 58 95 105 69 8871 1912.8000000000 135 8871 39 27 1911.9800000000 1913.5300000000 1.5500000000 386 8108 0.4000000000 2 5 1912.9400000000 147.5735441744 27 100 93.6296296296 False False 70 69 122 98 68 87 76 153 97 85 86 117 82 135 165 58 87 89 63 71 104 120 65 111 85 98 67 8872 1916.3000000000 135 8872 18 18 1915.8200000000 1916.7200000000 0.9000000000 387 2727 8.0000000000 1 1 1916.3000000000 100.0000000000 18 100 596.2222222222 False False 1331 2497 389 328 61 84 121 1028 405 386 311 375 1070 1042 196 169 872 67 8873 1929.7400000000 135 8873 58 47 1929.0500000000 1930.4100000000 1.3600000000 391 3213 2.0000000000 1 1 1929.7400000000 100.0000000000 47 100 209.2340425531 False False 168 271 153 177 199 200 221 135 148 232 168 179 196 242 209 234 150 192 208 324 245 243 242 263 197 229 213 216 243 232 193 105 221 176 249 199 246 129 210 198 229 213 264 221 277 183 192 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 8874 1939.9000000000 135 8874 48 48 1939.3100000000 1940.3700000000 1.0600000000 397 1378 0.7956204379 34 137 1939.9200000000 2749.0205203817 48 100 13686.8125000000 False False 16930 21295 12888 11047 13599 13516 18026 19837 7367 4925 15184 13756 19041 10117 4055 23294 12759 22748 21370 24270 4526 23423 8394 15090 16707 20556 8834 21332 11030 14914 11089 14663 4011 9524 11526 17430 10479 19395 3817 21270 3299 13421 14046 13879 14998 8798 3178 11314 8875 1944.1600000000 135 8875 20 18 1943.0000000000 1944.8600000000 1.8600000000 398 10056 1.0000000000 1 1 1944.1600000000 100.0000000000 18 100 190.1111111111 False False 226 294 86 194 137 214 320 160 130 104 463 63 112 295 179 80 115 250 8876 1946.0400000000 135 8876 8 8 1945.7600000000 1946.2800000000 0.5200000000 399 394 0.2978723404 7 47 1946.0800000000 756.4322614191 8 100 586.8750000000 False False 911 485 794 205 650 715 79 856 8877 1961.6600000000 135 8877 53 38 1960.7500000000 1962.7800000000 2.0300000000 403 12492 1.0000000000 1 1 1961.6600000000 100.0000000000 38 100 97.3684210526 False False 197 268 200 53 63 95 100 122 88 138 81 108 51 89 217 108 79 64 151 56 68 80 60 133 63 62 59 63 84 71 60 75 108 90 80 69 66 81 8878 1977.0900000000 135 8878 53 48 1976.5200000000 1977.6800000000 1.1600000000 407 144 13.5000000000 1 2 1977.1400000000 101.3335213017 48 100 266.2500000000 False False 166 352 255 299 235 236 248 226 231 319 301 314 305 263 292 372 260 295 259 156 356 355 323 310 241 243 335 290 259 193 220 192 270 228 242 256 261 214 314 343 181 268 292 252 251 262 230 215 c48e2479-ae80-43fd-8aeb-fc691d866f5b NA A199009 101 C22H54O6Si5 True False False 1 8879 1986.7000000000 135 8879 55 48 1985.9900000000 1987.3600000000 1.3700000000 411 683 0.6666666666 23 24 1986.7200000000 117.1807080456 48 100 302.5625000000 False False 379 669 372 247 302 254 359 417 153 111 316 236 389 197 90 543 373 591 501 584 117 501 171 349 353 485 223 492 230 344 230 363 98 204 225 355 236 311 94 424 64 274 289 311 257 116 69 255 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 8880 1997.3100000000 135 8880 47 47 1996.8700000000 1997.8800000000 1.0100000000 413 453 0.8606557377 51 122 1997.3900000000 583.1586729201 47 100 2493.3404255319 False False 4388 6144 1671 2135 2138 2783 3122 1066 1896 3411 2454 2472 1822 2232 2675 5479 2879 2560 617 2461 4026 2047 3506 1716 2331 1858 3440 2410 2540 2097 2524 2329 1484 1876 2163 1887 2054 2165 2901 1109 2096 3062 3660 2356 2020 1598 1527 8881 2070.7700000000 135 8881 48 48 2070.3100000000 2071.2700000000 0.9600000000 438 2804 0.8369565217 56 92 2070.8100000000 271.9192438021 48 100 615.3125000000 False False 563 1121 617 610 668 580 702 668 503 559 693 589 689 646 393 797 607 729 669 738 456 733 661 838 549 640 612 732 667 422 569 554 405 554 638 654 539 628 454 823 315 609 636 520 634 552 417 583 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 8882 2078.4600000000 135 8882 48 48 2077.9900000000 2078.8900000000 0.9000000000 441 3994 0.8066298342 35 181 2078.5000000000 2852.8076923500 48 100 10677.5416666667 False False 6442 12542 6267 10348 10132 10714 13559 12222 10344 9777 10414 11777 13080 11256 8060 14736 5708 13698 13812 13970 8910 13704 10245 12222 14506 12747 11022 15141 10431 7647 10395 5739 8088 9534 11906 12572 11909 11458 8015 13746 6439 11045 10335 6074 10601 10614 7253 11366 8883 2089.8700000000 135 8883 49 48 2089.3700000000 2090.2500000000 0.8800000000 445 899 3.6666666666 3 3 2089.9600000000 100.0000000000 48 100 234.6041666666 False False 350 672 281 231 184 218 226 284 133 196 219 181 225 222 215 244 413 226 258 169 208 262 229 260 218 225 231 279 159 273 198 282 207 151 206 228 213 227 197 234 178 230 269 143 221 214 197 175 8884 2096.8200000000 135 8884 70 48 2096.0800000000 2097.7800000000 1.7000000000 446 5392 2.0000000000 1 1 2096.8200000000 100.0000000000 48 100 135.4583333333 False False 166 219 123 135 136 116 115 127 110 179 147 119 157 142 94 147 149 131 124 111 180 183 154 93 132 153 143 134 138 159 121 206 122 70 161 131 133 96 146 188 51 144 130 149 81 138 105 114 8885 2130.2300000000 135 8885 48 48 2129.6700000000 2130.7700000000 1.1000000000 456 2650 0.8958333333 48 48 2130.2300000000 100.0000000000 48 100 272.8958333333 False False 265 284 295 245 243 276 270 309 277 275 288 286 301 272 224 278 317 297 290 344 259 320 272 295 242 261 298 299 287 202 257 290 194 242 269 303 275 296 258 305 193 311 237 248 283 269 260 238 8886 2136.7300000000 135 8886 48 48 2136.0900000000 2137.4000000000 1.3100000000 457 1624 0.9180327868 38 61 2136.8000000000 270.0909000043 48 100 12691.1666666667 False False 12967 8575 13121 13335 13756 13280 13067 12744 12717 13317 13714 13559 12497 13419 13504 11686 11669 12542 12245 11235 13568 11550 12981 11528 13628 12666 11888 12574 12845 12096 12812 14075 12592 13296 13251 13630 13843 12892 12904 11328 9443 13055 12324 12300 14213 13794 12735 12416 8887 2151.2800000000 135 8887 53 36 2150.3700000000 2152.2800000000 1.9100000000 462 13957 1.0000000000 1 1 2151.2800000000 100.0000000000 36 100 81.8888888888 False False 130 121 96 60 84 67 75 86 78 91 57 90 77 104 85 87 54 93 78 97 74 93 74 109 61 75 81 55 68 91 79 60 68 87 62 101 8888 2165.5000000000 135 8888 7 7 2165.4000000000 2165.9800000000 0.5800000000 466 7511 1.0000000000 2 2 2165.3400000000 100.0000000000 7 100 78.0000000000 False False 63 55 87 108 66 63 104 8889 2199.9300000000 135 8889 47 36 2199.2600000000 2200.8000000000 1.5400000000 475 6083 1.0000000000 1 1 2199.9300000000 100.0000000000 36 100 73.5000000000 False False 90 68 88 78 95 53 72 72 62 85 72 67 87 77 63 83 61 62 65 56 99 76 86 68 57 73 62 77 63 63 74 88 75 82 78 69 8890 2206.6100000000 135 8890 59 39 2206.0700000000 2208.3200000000 2.2500000000 476 10030 1.0000000000 1 1 2206.6100000000 100.0000000000 39 100 140.7948717948 False False 141 90 175 189 155 58 175 133 88 64 164 164 164 148 54 154 177 64 200 144 124 98 179 175 169 62 166 175 188 190 145 193 163 63 123 55 169 195 158 8891 2216.3400000000 135 8891 66 42 2214.8200000000 2217.5700000000 2.7500000000 477 1364 0.7500000000 3 4 2216.3900000000 142.9515057768 42 100 85.6666666666 False False 78 125 67 73 88 65 71 89 87 90 87 85 103 58 102 95 102 71 124 123 107 129 66 98 65 102 81 75 79 85 76 76 83 73 73 96 73 76 56 85 78 83 8892 2223.2100000000 135 8892 11 11 2222.7700000000 2223.9500000000 1.1800000000 478 12440 1.0000000000 1 1 2223.2100000000 100.0000000000 11 100 66.3636363636 False False 62 60 65 72 59 64 69 78 69 66 66 4096305e-227b-4c61-950f-5e1837169053 NA A225003 101 True False False 1 8893 2243.3100000000 135 8893 47 47 2242.9600000000 2243.7600000000 0.8000000000 483 3304 0.9158878504 26 107 2243.3900000000 1051.1509720433 47 100 4481.7021276595 False False 4160 5110 3898 4328 4285 4909 5609 3728 5192 4734 3901 4369 4055 4857 6433 5980 4799 5281 5357 5232 5993 4655 4499 3509 4826 4601 3988 4292 3452 3892 3437 4517 4317 4069 4395 4133 4321 4542 5265 3052 3553 4149 3929 4352 4499 4578 3608 8894 2255.6100000000 135 8894 13 13 2254.9400000000 2256.1000000000 1.1600000000 488 4740 0.3333333333 6 6 2256.0200000000 100.0000000000 13 100 73.6153846153 False False 74 127 65 71 57 67 57 69 76 71 61 102 60 8895 2262.8800000000 135 8895 16 13 2262.1400000000 2263.9200000000 1.7800000000 490 13609 1.0000000000 1 1 2262.8800000000 100.0000000000 13 100 70.0000000000 False False 64 62 99 78 52 61 82 65 73 62 82 59 71 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 8896 2278.1400000000 135 8896 48 48 2277.5600000000 2278.7400000000 1.1800000000 492 1494 0.8173913043 38 115 2278.2100000000 1731.1212874404 48 100 10351.7708333333 False False 9374 9830 10668 10461 10408 10390 10842 11009 9659 10537 11378 10359 10556 10501 9585 10008 10912 10922 11001 11010 10061 11764 10970 11705 9487 10805 11154 11516 10352 8467 10944 9302 9071 11079 10814 10386 10910 11292 8899 11181 7007 10652 11826 7741 10290 10575 9031 10194 8897 2283.6800000000 135 8897 48 47 2283.2100000000 2284.3800000000 1.1700000000 493 9508 1.0000000000 1 1 2283.6800000000 100.0000000000 47 100 915.0638297872 False False 793 834 931 1007 868 1075 1006 707 917 1087 960 1018 831 747 1360 935 1145 1086 1489 777 1075 934 276 677 1009 897 1018 871 619 1067 814 830 912 925 1076 903 948 762 1290 502 825 1060 632 929 1033 818 733 8898 2293.6700000000 135 8898 37 25 2292.9300000000 2294.4800000000 1.5500000000 499 8224 1.0000000000 1 1 2293.6700000000 100.0000000000 25 100 87.5200000000 False False 88 73 81 80 63 84 98 89 89 77 132 70 119 99 117 86 83 100 87 89 65 114 61 68 76 8899 2300.8400000000 135 8899 32 21 2299.7100000000 2302.1000000000 2.3900000000 500 11924 1.0000000000 1 1 2300.8400000000 100.0000000000 21 100 73.4761904761 False False 59 64 53 74 85 76 54 76 59 78 54 100 82 90 52 56 121 91 62 71 86 8900 2326.4500000000 135 8900 67 50 2325.0000000000 2327.0900000000 2.0900000000 505 35 9.0000000000 1 1 2326.4500000000 100.0000000000 50 100 307.5400000000 False False 515 337 94 148 394 128 75 1055 621 428 266 1088 170 590 68 441 172 195 810 79 156 210 269 264 210 840 158 461 104 428 214 898 156 169 65 141 64 190 79 153 132 89 265 472 164 75 278 856 81 62 8901 2342.5800000000 135 8901 12 12 2342.3600000000 2343.0400000000 0.6800000000 512 14298 1.0000000000 1 1 2342.5800000000 100.0000000000 12 100 71.5000000000 False False 82 73 56 69 66 87 56 93 65 67 81 63 bdba1211-1afe-4cf4-8ed6-509bff3a2b57 NA A237001 101 True False False 1 8902 2351.9600000000 135 8902 49 48 2351.3400000000 2352.4100000000 1.0700000000 514 3635 0.7884615384 45 52 2352.0200000000 184.7868942869 48 100 494.4583333333 False False 842 1721 1343 342 484 370 398 400 436 333 525 350 332 371 228 461 1318 461 438 545 456 588 424 687 281 369 462 516 272 720 349 690 401 260 327 381 403 303 430 443 241 483 398 723 334 499 310 286 8903 2400.9200000000 135 8903 61 43 2399.3500000000 2401.7000000000 2.3500000000 525 3533 2.0000000000 1 1 2400.9200000000 100.0000000000 43 100 95.8604651162 False False 171 162 63 96 84 104 69 63 113 63 128 80 53 105 102 211 64 140 144 92 91 78 125 86 141 114 84 86 119 63 67 69 90 82 98 75 83 70 105 56 102 62 69 8904 2450.7500000000 135 8904 12 9 2450.2200000000 2451.2400000000 1.0200000000 537 2363 2.0000000000 1 1 2450.7500000000 100.0000000000 9 100 75.7777777777 False False 69 59 104 71 64 64 111 82 58 8905 2548.1600000000 135 8905 48 39 2547.2300000000 2548.7300000000 1.5000000000 555 10101 1.0000000000 1 1 2548.1600000000 100.0000000000 39 100 111.7948717948 False False 82 141 81 145 68 127 103 99 119 115 107 121 156 153 71 168 167 111 79 87 95 149 135 108 68 113 139 79 90 118 110 134 76 67 108 107 129 141 94 8906 2563.3400000000 135 8906 7 7 2563.0700000000 2563.5100000000 0.4400000000 559 8672 1.0000000000 1 1 2563.3400000000 100.0000000000 7 100 71.5714285714 False False 59 67 65 94 54 98 64 8907 2616.6400000000 135 8907 47 47 2615.9800000000 2617.0900000000 1.1100000000 569 1316 63.0000000000 1 1 2616.6400000000 100.0000000000 47 100 7231.0425531914 False False 7388 6839 7652 6540 7050 6643 6753 7050 7904 8070 6483 7105 7256 6751 10050 7050 7242 7205 6981 7396 8189 7288 7662 6978 6355 6849 7177 7299 8044 7128 6915 7492 7931 7521 6526 7122 6345 6943 8011 6771 6626 6667 7487 7200 6556 8849 6520 8908 2620.2000000000 135 8908 26 26 2619.1700000000 2620.8100000000 1.6400000000 569 1218 5.0000000000 1 1 2620.2000000000 100.0000000000 26 100 4007.9230769230 False False 565 5219 3006 1989 5455 5703 4962 3218 2404 9045 757 5970 5033 3341 5533 2546 6075 4300 1681 5371 5892 2225 2705 1475 7705 2031 8909 2621.6600000000 135 8909 18 18 2621.3400000000 2622.5800000000 1.2400000000 569 1110 0.8181818181 19 44 2621.6300000000 698.0729271088 18 100 5847.1666666666 False False 2572 6506 6414 6257 6555 359 6354 6621 7120 6723 6643 4771 6550 5990 6351 7054 6195 6214 8910 2648.7300000000 135 8910 13 9 2648.0300000000 2649.3500000000 1.3200000000 578 13510 1.0000000000 1 1 2648.7300000000 100.0000000000 9 100 67.1111111111 False False 75 73 65 64 64 75 57 75 56 8911 2657.2100000000 135 8911 67 47 2656.1600000000 2658.4200000000 2.2600000000 580 3433 2.5000000000 2 2 2657.2600000000 100.0000000000 47 100 118.9361702127 False False 144 188 135 75 123 146 139 105 92 91 139 136 111 72 112 95 168 150 129 178 110 123 90 75 110 130 82 141 89 141 171 158 122 87 76 103 67 143 73 124 102 113 127 201 101 115 88 8912 2684.8200000000 135 8912 9 8 2684.2000000000 2685.1300000000 0.9300000000 588 5577 1.0000000000 1 1 2684.8200000000 100.0000000000 8 100 63.1250000000 False False 51 68 63 57 58 73 66 69 8913 2697.7100000000 135 8913 47 39 2696.5500000000 2698.5000000000 1.9500000000 593 8028 1.0000000000 1 1 2697.7100000000 100.0000000000 39 100 125.4871794871 False False 87 105 144 117 191 77 135 146 64 116 112 178 140 216 165 113 128 87 130 106 112 115 177 127 99 156 114 106 120 106 164 176 87 94 61 143 86 166 128 8914 2719.8300000000 135 8914 65 47 2718.9500000000 2720.5000000000 1.5500000000 598 974 2.0000000000 1 1 2719.8300000000 100.0000000000 47 100 138.6170212765 False False 114 167 151 164 188 180 161 138 130 186 151 148 129 83 152 69 143 152 125 77 161 177 189 218 91 172 132 127 133 70 77 101 127 139 167 147 129 119 184 84 167 151 68 177 129 97 174 8915 2731.2300000000 135 8915 53 43 2730.6000000000 2732.4000000000 1.8000000000 600 2462 0.3000000000 3 10 2731.3400000000 119.2468120732 43 100 169.5581395348 False False 147 348 181 143 201 130 189 228 97 83 168 146 202 94 86 264 228 266 254 238 307 71 114 190 202 62 109 146 184 117 214 130 89 203 116 195 238 142 239 155 152 91 132 8916 2786.5200000000 135 8916 31 22 2785.5400000000 2787.6700000000 2.1300000000 615 5676 0.6666666666 3 3 2786.4300000000 100.0000000000 22 100 68.3636363636 False False 78 61 85 76 64 65 67 66 58 103 61 57 96 51 76 59 69 59 74 66 56 57 8917 2798.9300000000 135 8917 57 55 2798.0300000000 2799.3700000000 1.3400000000 617 426 14.0000000000 1 1 2798.9300000000 100.0000000000 55 100 744.5454545454 False False 630 410 902 729 622 760 689 165 878 875 673 777 340 1365 94 839 1074 427 1328 478 592 1028 721 698 1036 970 1070 755 1174 560 301 899 1068 732 290 1047 993 975 655 417 821 892 966 696 496 960 668 129 622 638 251 1304 1218 883 370 8918 2816.9800000000 135 8918 7 7 2816.6900000000 2817.1200000000 0.4300000000 620 6152 1.0000000000 1 1 2816.9800000000 100.0000000000 7 100 86.4285714285 False False 128 59 88 105 71 91 63 8919 2903.6500000000 135 8919 32 28 2902.6600000000 2904.6700000000 2.0100000000 644 4133 1.0000000000 1 1 2903.6500000000 100.0000000000 28 100 87.6428571428 False False 64 119 91 76 72 89 80 74 68 98 89 156 92 68 104 78 114 73 98 67 76 91 73 91 92 67 95 99 8920 3071.9700000000 135 8920 59 40 3070.6800000000 3073.4100000000 2.7300000000 670 2131 2.0000000000 1 1 3071.9700000000 100.0000000000 40 100 93.2750000000 False False 159 97 68 113 53 97 77 81 97 76 112 89 114 86 142 98 74 89 70 113 82 148 75 81 90 80 110 136 105 115 72 89 108 74 52 69 97 97 83 63 8921 3323.6400000000 135 8921 73 43 3321.9000000000 3325.6100000000 3.7100000000 754 8698 1.0000000000 1 1 3323.6400000000 100.0000000000 43 100 109.6046511627 False False 82 193 175 84 98 110 185 62 73 99 88 153 71 153 59 117 136 148 213 105 71 127 84 103 117 84 73 107 92 140 80 82 106 179 67 120 65 68 57 138 130 160 59 8922 956.7900000000 136 8922 13 12 956.1800000000 957.6300000000 1.4500000000 1 12576 1.0000000000 1 1 956.7900000000 100.0000000000 12 100 74.0000000000 False False 83 66 102 83 99 58 74 77 76 52 59 59 8923 958.1600000000 136 8923 9 7 958.0200000000 958.6200000000 0.6000000000 3 7042 1.0000000000 2 2 958.9700000000 100.0000000000 7 100 67.5714285714 False False 64 71 57 72 65 73 71 8924 974.7000000000 136 8924 74 51 973.8300000000 975.8900000000 2.0600000000 9 15168 1.0000000000 1 1 974.7000000000 100.0000000000 51 100 91.1372549019 False False 123 79 65 133 92 62 99 93 114 92 95 134 112 108 75 75 104 90 169 88 78 80 82 79 97 88 120 68 100 65 96 65 142 76 78 69 97 76 94 121 112 60 83 65 78 81 74 112 82 58 70 8925 980.5400000000 136 8925 53 49 979.1000000000 982.5700000000 3.4700000000 9 13566 1.0000000000 1 1 980.5400000000 100.0000000000 49 100 160.7959183673 False False 244 126 148 159 168 198 185 200 140 218 136 106 158 132 155 57 62 117 215 189 177 238 158 181 175 189 165 149 179 203 138 114 201 101 112 157 134 194 171 200 107 189 149 103 156 200 199 181 146 8926 1014.8100000000 136 8926 7 7 1014.4500000000 1014.9300000000 0.4800000000 24 4351 0.5000000000 4 4 1016.3200000000 100.0000000000 7 100 100.1428571428 False False 129 71 117 123 105 77 79 8927 1016.1900000000 136 8927 41 31 1015.3200000000 1017.4800000000 2.1600000000 24 5618 1.0000000000 1 1 1016.1900000000 100.0000000000 31 100 95.2580645161 False False 65 148 58 99 140 65 64 80 99 112 131 126 82 66 101 106 70 105 103 119 95 114 94 71 125 107 70 90 66 77 105 8928 1025.0500000000 136 8928 56 49 1024.3800000000 1026.2200000000 1.8400000000 27 9821 1.0000000000 1 1 1025.0500000000 100.0000000000 49 100 119.9591836734 False False 107 109 159 118 72 142 139 200 135 139 76 128 131 115 182 86 174 143 108 111 143 166 113 158 99 60 133 99 126 122 110 79 67 160 130 147 125 84 121 149 103 79 177 58 72 115 115 141 53 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 8929 1031.5100000000 136 8929 55 55 1031.3000000000 1032.4400000000 1.1400000000 29 3799 0.8846153846 10 26 1031.5000000000 749.3880850115 55 100 2097.5818181818 False False 2020 3296 1015 2974 2734 1733 1171 603 2244 864 1140 3333 539 2917 509 2756 1266 2983 3355 1044 1038 2594 2508 2622 1320 3200 3149 3277 2593 2738 1805 2892 2593 2653 2495 1932 1550 1521 1714 2954 2779 2978 2173 2513 2772 632 2350 426 941 1086 1451 2622 3052 2118 1830 8930 1084.7400000000 136 8930 61 52 1084.3300000000 1086.4300000000 2.1000000000 48 3151 3.0000000000 1 1 1084.7400000000 100.0000000000 52 100 200.3846153846 False False 179 134 385 155 153 364 270 96 169 137 251 148 307 206 366 135 135 253 234 150 147 150 250 167 124 145 199 134 252 165 165 162 145 349 380 358 164 150 173 157 146 129 146 247 192 273 254 159 160 186 100 265 8931 1088.5700000000 136 8931 35 33 1087.7200000000 1089.5200000000 1.8000000000 48 14469 1.0000000000 1 1 1088.5700000000 100.0000000000 33 100 101.6666666666 False False 113 136 95 114 75 98 136 129 54 55 93 116 69 114 106 94 123 102 117 119 128 86 85 82 89 112 99 129 106 59 88 116 118 8932 1104.1800000000 136 8932 19 18 1103.7700000000 1104.7100000000 0.9400000000 56 4490 12.0000000000 1 1 1104.1800000000 100.0000000000 18 100 155.0000000000 False False 57 318 70 149 107 236 347 247 147 64 128 83 167 88 250 117 134 81 8933 1131.0200000000 136 8933 46 45 1130.2500000000 1131.8100000000 1.5600000000 70 1869 3.0000000000 1 1 1131.0200000000 100.0000000000 45 100 307.7555555555 False False 77 408 78 681 374 249 281 1263 267 148 477 224 346 671 141 116 488 139 69 69 187 108 62 723 79 130 188 434 751 143 333 87 120 177 187 555 284 383 460 729 93 228 205 68 569 8934 1140.6000000000 136 8934 56 52 1140.0000000000 1141.6500000000 1.6500000000 71 3034 0.7500000000 1 4 1140.5200000000 114.9914741119 52 100 162.0384615384 False False 176 149 224 164 197 125 150 74 95 195 67 208 68 186 149 170 223 152 114 154 151 189 98 215 222 245 153 170 168 178 196 142 166 155 175 172 103 201 200 198 157 160 200 121 57 147 212 134 208 208 138 147 8935 1152.7800000000 136 8935 38 28 1152.1500000000 1153.3900000000 1.2400000000 74 8954 1.0000000000 2 2 1152.8600000000 100.0000000000 28 100 87.6071428571 False False 124 151 57 59 67 57 91 90 81 67 94 70 68 125 113 170 122 82 88 64 71 112 107 59 66 63 58 77 8936 1157.7600000000 136 8936 53 41 1156.8700000000 1159.1400000000 2.2700000000 77 7836 1.0000000000 1 1 1157.7600000000 100.0000000000 41 100 89.1219512195 False False 60 133 76 79 111 60 58 84 81 90 97 104 90 83 96 93 117 109 84 92 77 107 85 60 74 79 70 65 89 88 110 77 74 109 90 125 82 103 116 70 107 8937 1178.6000000000 136 8937 24 17 1177.7800000000 1179.1300000000 1.3500000000 86 11779 1.0000000000 1 1 1178.6000000000 100.0000000000 17 100 84.5294117647 False False 89 64 70 65 105 115 156 82 70 87 67 84 82 63 65 89 84 8938 1195.5500000000 136 8938 69 54 1195.0300000000 1196.6500000000 1.6200000000 91 11368 1.0000000000 1 1 1195.5500000000 100.0000000000 54 100 142.5185185185 False False 139 89 182 178 102 147 161 63 154 152 171 64 178 120 164 191 85 271 165 120 108 110 119 158 197 99 184 151 119 105 173 150 151 105 134 188 189 137 138 136 178 154 140 121 103 115 72 156 153 127 152 186 180 112 8939 1236.0400000000 136 8939 73 52 1235.0000000000 1237.0200000000 2.0200000000 108 15050 1.0000000000 1 1 1236.0400000000 100.0000000000 52 100 89.9615384615 False False 108 82 87 88 85 92 75 78 112 88 60 60 99 84 100 88 104 91 104 86 103 96 59 112 121 92 120 97 82 84 76 80 105 78 89 113 84 70 83 84 88 98 104 113 102 78 71 111 95 75 82 62 8940 1253.2600000000 136 8940 58 53 1252.6600000000 1254.1900000000 1.5300000000 114 14019 1.0000000000 1 2 1253.2600000000 105.2395440996 53 100 293.6792452830 False False 296 532 226 403 272 258 286 130 406 260 216 121 397 116 345 302 246 225 333 138 346 399 359 321 214 441 345 253 420 326 288 454 305 190 300 286 149 397 337 388 307 303 132 457 215 227 291 296 253 375 282 154 247 8941 1259.4000000000 136 8941 60 54 1258.8300000000 1259.8600000000 1.0300000000 118 1853 0.6666666666 1 3 1259.4600000000 109.3351619894 54 100 156.9444444444 False False 185 245 215 168 169 117 152 184 198 220 156 168 173 141 208 158 147 157 110 88 209 196 159 173 233 111 156 113 185 188 118 105 156 177 206 201 77 80 163 145 168 170 132 181 134 81 177 147 150 151 151 112 80 131 8942 1262.3700000000 136 8942 43 42 1262.0800000000 1263.1100000000 1.0300000000 118 2065 2.0000000000 1 1 1262.3700000000 100.0000000000 42 100 329.6190476190 False False 99 573 177 158 121 99 205 770 120 159 203 433 1254 300 61 152 135 708 152 428 163 129 451 98 343 431 630 851 504 128 335 157 762 167 414 165 137 96 153 302 1040 81 8943 1280.1800000000 136 8943 8 7 1279.8700000000 1280.8100000000 0.9400000000 126 9676 1.0000000000 1 1 1280.1800000000 100.0000000000 7 100 66.2857142857 False False 66 63 75 57 62 67 74 8944 1296.3800000000 136 8944 20 18 1295.9400000000 1296.6600000000 0.7200000000 130 8554 1.0000000000 1 1 1296.3800000000 100.0000000000 18 100 130.6111111111 False False 183 81 189 62 257 296 127 116 58 56 157 67 97 152 88 65 148 152 3ddb011e-f3a6-45b6-a2d2-77b2a6e8936e Nicotinic acid Acid (N-heterocycle) M000457 101 C6H5NO2 InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) 59-67-6 ChEBI:15940 C00253 nicotinate 2213962b-6eee-49b2-b678-169c6a1ee3f4 Nicotinic acid (1TMS) A133004 101 C9H13NO2Si 25436-37-7 True False False 1 8945 1302.4200000000 136 8945 57 54 1302.1700000000 1303.1100000000 0.9400000000 132 11781 1.0000000000 2 4 1302.4300000000 119.9709862502 54 100 512.2222222222 False False 582 882 438 597 461 415 615 364 426 54 436 682 274 566 534 524 633 563 113 805 438 571 447 531 281 682 611 624 315 473 523 492 550 510 582 507 699 623 349 531 545 500 306 569 648 458 496 756 663 863 175 469 449 460 8946 1319.1300000000 136 8946 48 48 1318.5900000000 1319.5000000000 0.9100000000 140 3085 23.0000000000 1 1 1319.1300000000 100.0000000000 48 100 312.6666666666 False False 75 197 62 342 266 272 421 240 298 314 260 313 433 241 374 419 68 375 358 389 438 366 327 423 346 239 286 434 298 174 319 63 473 198 425 377 422 293 422 352 340 443 276 154 278 361 440 324 8947 1330.6800000000 136 8947 50 33 1329.7700000000 1332.5100000000 2.7400000000 146 13205 1.0000000000 1 1 1330.6800000000 100.0000000000 33 100 78.5757575757 False False 61 86 55 74 69 88 82 88 92 102 74 62 73 59 51 66 78 98 70 80 85 68 57 69 65 107 82 73 140 102 59 60 118 8948 1349.9500000000 136 8948 42 36 1349.5700000000 1350.5100000000 0.9400000000 154 4227 1.0000000000 6 9 1350.0000000000 311.0003970819 36 100 156.6388888888 False False 71 104 210 207 297 109 77 150 121 557 532 80 97 116 239 87 135 77 187 106 57 77 181 115 131 65 77 57 165 87 380 358 70 109 77 74 8949 1400.0900000000 136 8949 49 32 1399.4200000000 1400.7700000000 1.3500000000 178 5084 1.0000000000 1 1 1400.0900000000 100.0000000000 32 100 71.4062500000 False False 59 70 53 70 71 72 71 51 65 92 72 73 62 69 61 77 56 75 85 69 69 109 66 84 68 63 74 69 65 85 83 77 8950 1447.2300000000 136 8950 20 18 1446.5200000000 1447.9100000000 1.3900000000 198 9106 1.0000000000 1 1 1447.2300000000 100.0000000000 18 100 68.6111111111 False False 93 63 64 85 61 69 64 80 76 63 63 91 71 51 71 56 59 55 8951 1462.9000000000 136 8951 48 48 1462.6100000000 1463.3600000000 0.7500000000 206 1079 31.0000000000 1 1 1462.9000000000 100.0000000000 48 100 690.8541666666 False False 462 868 764 607 825 642 627 741 547 928 982 644 681 588 734 1300 531 795 881 1244 745 1249 748 527 605 844 715 539 609 568 542 346 559 538 508 597 664 620 677 979 452 706 706 361 830 479 469 588 8952 1475.6800000000 136 8952 49 49 1475.3200000000 1476.4700000000 1.1500000000 211 626 16.2500000000 3 4 1475.7500000000 115.9398943905 49 100 690.0612244897 False False 272 522 355 554 599 571 339 324 689 2009 509 68 390 480 948 2138 584 318 470 308 440 2187 460 950 670 406 299 871 423 564 192 605 115 1877 877 654 385 589 266 1958 461 1356 462 492 326 492 748 1723 518 8953 1490.1500000000 136 8953 50 48 1489.7300000000 1490.8500000000 1.1200000000 217 6672 1.0000000000 2 2 1490.1600000000 100.0000000000 48 100 237.0625000000 False False 185 277 239 281 234 281 271 212 195 228 292 218 299 241 256 229 192 208 193 296 232 262 242 255 235 271 223 283 205 167 270 188 299 277 257 242 255 273 168 274 195 254 212 134 219 287 188 185 8954 1523.2000000000 136 8954 55 50 1522.6600000000 1523.5700000000 0.9100000000 232 15145 1.0000000000 1 1 1523.2000000000 100.0000000000 50 100 198.2600000000 False False 156 197 297 121 195 272 114 57 212 71 164 159 145 183 216 262 154 270 297 176 300 175 192 175 413 186 211 149 199 122 190 196 117 295 282 149 192 191 197 189 159 67 278 149 166 66 283 321 342 244 8955 1527.9400000000 136 8955 9 8 1527.4700000000 1528.3800000000 0.9100000000 234 4160 3.3333333333 3 3 1527.9000000000 100.0000000000 8 100 76.2500000000 False False 72 89 71 106 61 65 63 83 8956 1543.1700000000 136 8956 8 7 1542.6700000000 1543.3900000000 0.7200000000 244 7561 1.0000000000 1 1 1543.1700000000 100.0000000000 7 100 68.8571428571 False False 79 64 64 59 79 69 68 8957 1552.7800000000 136 8957 16 12 1552.1400000000 1553.0600000000 0.9200000000 248 6009 1.0000000000 1 1 1552.7800000000 100.0000000000 12 100 65.7500000000 False False 86 64 56 66 61 59 72 58 74 65 75 53 8958 1570.4200000000 136 8958 54 48 1569.9100000000 1571.0400000000 1.1300000000 256 74 1.3333333333 1 3 1570.4200000000 116.2168806085 48 100 128.3125000000 False False 55 112 56 131 68 135 74 158 76 106 83 111 150 142 149 257 60 323 229 150 148 245 80 83 145 165 109 276 152 94 128 69 134 87 129 143 98 122 117 190 79 119 118 53 126 135 97 93 8959 1583.5400000000 136 8959 19 13 1582.7200000000 1584.2400000000 1.5200000000 262 2573 1.5000000000 2 2 1583.5900000000 100.0000000000 13 100 85.2307692307 False False 122 79 67 64 53 130 58 91 80 94 118 61 91 8960 1612.3400000000 136 8960 30 25 1611.9400000000 1612.7400000000 0.8000000000 276 357 7.0000000000 2 2 1612.3200000000 100.0000000000 25 100 97.6000000000 False False 92 68 73 109 77 88 153 158 97 137 65 92 91 73 232 71 74 65 61 88 148 84 56 127 61 8961 1616.6000000000 136 8961 16 13 1616.3200000000 1617.3100000000 0.9900000000 277 14844 1.0000000000 1 1 1616.6000000000 100.0000000000 13 100 62.9230769230 False False 66 64 53 67 55 69 54 71 52 61 87 57 62 8962 1631.4700000000 136 8962 48 37 1630.9400000000 1631.8500000000 0.9100000000 284 3044 3.0000000000 1 1 1631.4700000000 100.0000000000 37 100 139.5945945945 False False 68 165 114 97 85 231 154 233 173 103 75 66 147 169 174 122 107 69 125 186 126 65 221 78 126 66 129 93 56 181 161 334 288 104 155 126 193 8963 1644.8500000000 136 8963 35 31 1644.2500000000 1645.3100000000 1.0600000000 289 847 2.0000000000 1 1 1644.8500000000 100.0000000000 31 100 98.1290322580 False False 104 122 94 58 110 84 106 67 61 128 142 117 118 176 70 101 55 112 109 90 90 70 86 62 127 104 138 83 90 111 57 8964 1664.9600000000 136 8964 33 28 1664.1700000000 1665.4700000000 1.3000000000 296 2428 0.3076923076 12 13 1665.0700000000 108.5680560428 28 100 89.0357142857 False False 148 71 62 67 69 76 61 90 107 106 83 71 115 119 53 71 108 105 148 97 65 67 77 64 72 113 106 102 8965 1707.7900000000 136 8965 56 53 1706.9000000000 1708.1400000000 1.2400000000 319 8243 1.0000000000 1 1 1707.7900000000 100.0000000000 53 100 147.4339622641 False False 165 154 119 90 157 89 178 110 156 69 149 166 66 191 108 128 185 182 177 134 131 184 121 102 126 169 183 193 152 149 155 196 149 189 172 181 151 94 150 168 135 113 135 180 111 143 133 210 122 160 170 155 159 8966 1745.4600000000 136 8966 26 24 1745.0200000000 1745.9800000000 0.9600000000 333 2247 1.0000000000 1 2 1745.6000000000 111.2166846881 24 100 70.0833333333 False False 66 78 71 66 84 65 61 56 51 86 69 70 79 101 77 97 73 59 60 60 59 63 65 66 881c34a3-a245-4cea-91cf-2174e1833943 D176099 A176024 101 True False False 1 8967 1756.5900000000 136 8967 26 24 1756.0700000000 1757.0600000000 0.9900000000 337 4559 0.2307692307 12 13 1756.5400000000 116.1518114713 24 100 73.1250000000 False False 121 64 60 80 63 63 91 69 65 114 85 78 60 85 69 66 81 61 52 58 75 57 71 67 8968 1789.5800000000 136 8968 60 40 1788.9200000000 1790.4400000000 1.5200000000 345 14302 1.0000000000 1 1 1789.5800000000 100.0000000000 40 100 102.7750000000 False False 113 80 141 66 64 55 89 93 112 113 132 137 111 71 116 86 130 99 112 88 120 97 81 98 111 103 142 112 89 63 119 127 118 136 81 109 91 106 98 102 8969 1802.4200000000 136 8969 49 48 1801.4800000000 1803.4100000000 1.9300000000 347 2954 3.0000000000 1 1 1802.4200000000 100.0000000000 48 100 595.8958333333 False False 460 570 899 526 594 591 262 406 861 947 732 523 338 656 1303 512 729 405 386 470 1097 505 932 626 346 406 535 532 603 246 436 196 1019 619 541 455 591 381 1243 509 741 264 536 494 541 679 929 431 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 8970 1811.5800000000 136 8970 48 48 1811.2800000000 1812.5700000000 1.2900000000 348 162 0.9237288135 97 118 1811.6000000000 243.9237836340 48 100 1916.7708333333 False False 1838 1799 1909 1807 1869 1807 1808 1833 2084 2273 1840 1751 1897 1953 2770 1882 1826 1914 1870 1883 2578 1862 2343 1855 1757 1698 1787 1806 1816 1712 1719 1875 2234 1741 1738 1885 1908 1923 2401 1830 2069 1684 1798 1800 1898 1779 2274 1622 8971 1815.6000000000 136 8971 30 30 1814.8500000000 1816.2300000000 1.3800000000 348 332 3.0000000000 1 1 1815.6000000000 100.0000000000 30 100 1044.0000000000 False False 1277 198 1209 938 1076 413 1092 1181 1324 310 1198 198 1222 99 1391 1464 1216 959 1258 1578 1109 491 1305 1386 1293 1212 1218 1270 1342 1093 8972 1839.7300000000 136 8972 62 45 1838.6200000000 1840.3800000000 1.7600000000 358 1895 0.1739130434 12 23 1839.8500000000 219.0293801553 45 100 127.0222222222 False False 90 140 111 150 154 132 156 106 181 130 161 118 132 129 107 117 148 101 66 139 165 203 83 114 135 151 123 126 146 60 86 118 142 174 122 95 85 145 73 141 193 127 139 106 96 8973 1848.6300000000 136 8973 41 34 1847.7200000000 1849.1900000000 1.4700000000 362 2150 0.1851851851 24 54 1848.5500000000 221.0758554745 34 100 109.4117647058 False False 120 290 139 70 70 99 60 77 103 84 80 544 143 71 158 56 56 110 60 68 108 130 121 151 66 76 90 63 56 61 111 78 76 75 8974 1857.6800000000 136 8974 10 9 1857.4500000000 1858.0500000000 0.6000000000 365 2281 0.1923076923 17 26 1857.6600000000 118.1718202231 9 100 102.1111111111 False False 68 73 86 291 95 67 97 75 67 8975 1874.7100000000 136 8975 23 20 1874.4600000000 1875.2200000000 0.7600000000 372 734 0.1206896551 25 58 1874.7800000000 191.1872864375 20 100 110.2000000000 False False 127 182 111 65 71 52 87 317 203 58 74 110 155 91 62 99 82 59 82 117 8976 1900.0700000000 136 8976 66 50 1898.9900000000 1900.9800000000 1.9900000000 382 14918 1.0000000000 1 1 1900.0700000000 100.0000000000 50 100 80.2600000000 False False 84 105 74 100 90 67 75 81 71 84 90 80 57 76 59 68 72 86 87 97 81 71 76 69 77 73 104 80 58 87 100 89 85 78 56 75 102 73 73 78 103 73 59 71 104 76 80 78 96 85 8977 1916.2800000000 136 8977 16 11 1915.6000000000 1916.8600000000 1.2600000000 387 2783 11.0000000000 1 1 1916.2800000000 100.0000000000 11 100 143.4545454545 False False 179 345 88 164 85 80 61 159 202 57 158 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 8978 1939.8500000000 136 8978 48 48 1939.3100000000 1940.5200000000 1.2100000000 397 1378 0.7956204379 117 137 1939.9200000000 261.1144104094 48 100 1301.1458333333 False False 1592 2075 1207 1004 1295 1262 1812 1869 694 474 1464 1320 1687 1013 358 2206 1227 2072 2232 2366 500 2127 720 1527 1610 1920 936 2133 1015 1383 1066 1468 351 856 1045 1539 1002 1805 388 1990 319 1282 1300 1315 1501 789 322 1017 8979 1997.3600000000 136 8979 50 48 1996.7400000000 1998.1500000000 1.4100000000 413 466 17.0000000000 1 1 1997.3600000000 100.0000000000 48 100 316.4583333333 False False 557 1000 639 235 247 291 379 371 116 216 375 324 221 200 286 291 642 385 299 100 314 495 285 470 230 288 268 432 290 350 269 303 268 92 232 261 241 235 304 294 114 237 299 533 257 265 201 189 8980 2070.7300000000 136 8980 58 47 2069.8100000000 2071.4400000000 1.6300000000 438 2831 3.0000000000 1 1 2070.7300000000 100.0000000000 47 100 97.8723404255 False False 75 173 103 102 115 79 102 117 75 92 109 90 115 83 65 115 118 122 95 112 114 113 144 113 92 116 119 108 75 90 80 68 91 92 98 81 92 72 142 59 71 123 80 75 95 55 85 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 8981 2078.4600000000 136 8981 48 48 2077.6500000000 2078.9800000000 1.3300000000 441 3994 0.8066298342 135 181 2078.5000000000 311.8761722531 48 100 1169.2708333333 False False 727 1368 647 1225 1212 1192 1547 1234 1045 1024 968 1261 1448 1266 1045 1684 688 1332 1655 1504 992 1502 1087 1364 1425 1456 1215 1555 1140 929 1131 671 858 1031 1391 1405 1180 1243 854 1610 709 1178 1168 648 1155 1111 728 1317 8982 2130.5900000000 136 8982 10 10 2130.2300000000 2130.7700000000 0.5400000000 456 10306 1.0000000000 1 1 2130.5900000000 100.0000000000 10 100 61.2000000000 False False 59 61 79 55 61 59 55 59 59 65 8983 2136.7700000000 136 8983 48 48 2136.1800000000 2137.2500000000 1.0700000000 457 14175 1.0000000000 1 1 2136.7700000000 100.0000000000 48 100 1997.8958333333 False False 2157 1318 2090 2019 2108 2037 1803 1836 2099 2045 2437 1830 2079 1927 2298 1890 2097 2014 1914 1663 2139 2054 2144 1764 1895 1858 1982 1997 2005 2108 2150 1977 1960 1996 2099 1967 2092 2184 2159 1838 1628 2120 1929 2058 2154 2237 2004 1740 8984 2200.0600000000 136 8984 34 33 2199.5600000000 2200.4500000000 0.8900000000 475 13071 1.0000000000 1 1 2200.0600000000 100.0000000000 33 100 77.6666666666 False False 106 79 90 103 93 84 62 79 73 59 70 87 96 76 64 53 61 69 58 90 102 59 57 63 74 73 95 66 95 81 87 104 55 8985 2206.7000000000 136 8985 69 53 2205.6200000000 2208.0400000000 2.4200000000 476 6454 1.0000000000 1 1 2206.7000000000 100.0000000000 53 100 194.5283018867 False False 228 110 296 300 62 269 82 81 274 225 79 95 77 320 239 307 87 260 100 85 309 309 94 303 275 208 281 323 76 304 328 58 60 293 324 277 327 75 239 304 293 104 88 174 75 68 81 95 71 310 319 209 80 8986 2243.3100000000 136 8986 49 48 2242.6000000000 2243.9400000000 1.3400000000 483 3348 51.0000000000 1 1 2243.3100000000 100.0000000000 48 100 613.2291666666 False False 547 1028 772 538 653 592 658 704 458 749 644 564 609 578 644 774 711 664 691 773 711 733 610 553 456 705 673 558 565 419 536 478 665 533 583 580 433 579 683 720 368 445 533 459 652 714 672 468 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 8987 2278.1700000000 136 8987 49 49 2277.6600000000 2278.7400000000 1.0800000000 492 1494 0.8173913043 84 115 2278.2100000000 604.9672115561 49 100 3518.2448979591 False False 3055 3704 3615 3743 3876 3398 3822 3739 3109 3424 4086 3660 3914 3853 3218 4166 3805 3706 3747 3586 3109 4291 3775 3783 3339 3807 3647 4331 3714 2731 3588 3027 3093 3804 3473 3815 4007 3632 3029 3909 2462 64 4015 3453 2942 3843 3555 3300 3630 8988 2283.8100000000 136 8988 48 48 2283.1200000000 2284.7800000000 1.6600000000 493 8817 1.0000000000 1 1 2283.8100000000 100.0000000000 48 100 202.0416666666 False False 219 326 158 200 172 216 252 242 219 205 152 218 191 180 97 288 208 278 245 265 178 232 182 289 130 194 208 171 244 156 212 162 165 211 168 265 235 180 98 285 106 215 238 110 231 200 141 161 8989 2326.2500000000 136 8989 19 12 2325.7700000000 2327.1900000000 1.4200000000 505 12 0.5625000000 14 16 2326.5000000000 111.4250384546 12 100 108.2500000000 False False 142 84 55 191 121 81 89 107 73 67 150 139 8990 2352.0900000000 136 8990 22 20 2351.4700000000 2352.9000000000 1.4300000000 514 3660 3.6666666666 3 3 2352.0900000000 100.0000000000 20 100 87.3500000000 False False 94 214 174 58 54 62 71 160 52 88 71 89 67 61 77 62 70 60 70 93 8991 2365.7800000000 136 8991 8 8 2365.3000000000 2366.3600000000 1.0600000000 517 14780 1.0000000000 1 1 2365.7800000000 100.0000000000 8 100 63.7500000000 False False 85 62 67 53 55 67 61 60 8992 2376.6900000000 136 8992 7 7 2376.5200000000 2377.0800000000 0.5600000000 519 13633 1.0000000000 1 1 2376.6900000000 100.0000000000 7 100 67.0000000000 False False 63 60 63 56 89 86 52 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 8993 2616.6300000000 136 8993 47 47 2615.9800000000 2617.0600000000 1.0800000000 569 1103 0.9310344827 84 87 2616.6300000000 119.1537914755 47 100 884.6170212765 False False 861 773 871 769 840 924 783 829 1090 989 767 941 853 880 1202 867 799 857 810 870 1027 872 920 816 739 803 925 901 1054 807 884 875 993 979 898 872 845 854 1102 781 773 762 846 857 931 1032 854 8994 2619.5600000000 136 8994 9 9 2618.9900000000 2619.8600000000 0.8700000000 569 1263 3.0000000000 1 1 2619.5600000000 100.0000000000 9 100 679.1111111111 False False 415 869 567 1033 751 422 715 879 461 8995 2620.5400000000 136 8995 8 8 2620.2900000000 2620.8100000000 0.5200000000 569 7956 1.0000000000 1 1 2620.5400000000 100.0000000000 8 100 392.0000000000 False False 613 462 462 102 340 506 292 359 8996 2621.6200000000 136 8996 16 16 2621.3400000000 2622.1700000000 0.8300000000 569 1131 2.0000000000 2 3 2621.6600000000 107.6008321044 16 100 587.1875000000 False False 667 704 657 78 682 637 798 662 704 398 558 636 730 527 495 462 8997 2799.3700000000 136 8997 65 51 2798.1200000000 2800.4300000000 2.3100000000 617 10758 1.0000000000 1 1 2799.3700000000 100.0000000000 51 100 160.0980392156 False False 167 98 193 171 147 185 138 221 179 119 122 159 80 214 234 84 208 109 104 216 151 140 131 148 204 142 173 182 196 231 140 106 190 193 154 111 124 135 192 210 117 176 210 167 134 150 95 259 201 139 116 8998 974.3600000000 137 8998 57 51 973.7300000000 975.4000000000 1.6700000000 9 3928 0.7500000000 4 4 974.3900000000 100.0000000000 51 100 144.2352941176 False False 177 153 79 168 161 66 83 117 201 171 120 163 105 135 99 134 177 149 238 176 189 174 130 150 162 152 207 149 114 149 187 164 189 95 74 177 188 162 163 160 166 187 132 91 85 70 119 180 160 93 66 8999 995.6600000000 137 8999 42 40 995.1000000000 996.1400000000 1.0400000000 16 13428 1.0000000000 1 1 995.6600000000 100.0000000000 40 100 83.7000000000 False False 84 97 72 99 57 76 96 85 62 88 80 76 82 86 70 104 98 82 97 109 78 80 60 99 85 58 77 73 72 77 102 103 92 102 76 67 78 95 81 93 9000 1015.4500000000 137 9000 23 20 1014.5100000000 1016.8400000000 2.3300000000 24 6218 1.0000000000 1 1 1015.4500000000 100.0000000000 20 100 71.2500000000 False False 94 76 92 69 77 66 67 77 56 59 56 87 55 75 84 71 62 71 66 65 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 9001 1031.5000000000 137 9001 55 55 1031.1200000000 1032.2700000000 1.1500000000 29 3799 0.8846153846 15 26 1031.5000000000 407.4867709262 55 100 1146.9090909090 False False 1183 1841 601 1624 1467 1017 720 304 1208 477 634 1780 275 1559 268 1412 684 1610 1734 546 478 1314 1354 1420 750 1860 1608 1629 1417 1445 932 1628 1445 1553 1468 1108 826 895 831 1540 1572 1732 1291 1347 1561 368 1219 201 569 516 817 1540 1709 1228 965 9002 1044.7800000000 137 9002 7 7 1044.5500000000 1045.1300000000 0.5800000000 33 9210 1.0000000000 1 1 1044.7800000000 100.0000000000 7 100 64.4285714285 False False 63 70 57 70 76 52 63 9003 1085.0800000000 137 9003 24 20 1084.5100000000 1085.8000000000 1.2900000000 48 8608 1.0000000000 1 1 1085.0800000000 100.0000000000 20 100 77.0500000000 False False 101 60 79 63 87 101 55 79 65 67 72 98 119 51 69 101 56 70 62 86 9004 1131.1800000000 137 9004 29 27 1130.4800000000 1132.1000000000 1.6200000000 70 1867 2.0000000000 1 1 1131.1800000000 100.0000000000 27 100 125.7037037037 False False 124 180 89 84 326 98 58 123 112 209 68 156 198 57 64 102 220 93 58 58 175 89 96 95 238 54 170 9005 1140.4200000000 137 9005 28 23 1139.5200000000 1141.4600000000 1.9400000000 71 11440 1.0000000000 1 1 1140.4200000000 100.0000000000 23 100 66.0434782608 False False 57 69 56 59 61 65 62 80 57 69 71 73 86 57 61 63 67 78 63 54 83 68 60 9006 1168.5800000000 137 9006 29 27 1167.9500000000 1169.2400000000 1.2900000000 80 8095 0.6666666666 1 3 1168.6900000000 114.7521097618 27 100 118.7407407407 False False 95 64 104 91 137 67 162 203 120 110 119 63 120 69 141 69 198 180 151 127 109 154 103 117 102 150 81 9007 1253.0900000000 137 9007 58 49 1252.2800000000 1254.0200000000 1.7400000000 114 4378 2.0000000000 1 1 1253.0900000000 100.0000000000 49 100 151.4285714285 False False 99 272 108 197 183 128 140 156 115 116 176 189 164 130 92 177 61 152 205 154 184 66 211 139 162 182 169 173 198 148 100 188 137 98 218 170 208 189 152 60 219 100 116 132 130 199 163 79 116 9008 1259.2600000000 137 9008 8 8 1259.1700000000 1259.5100000000 0.3400000000 118 6972 1.0000000000 1 1 1259.2600000000 100.0000000000 8 100 65.7500000000 False False 69 63 58 69 77 63 66 61 730a9101-d5de-4668-97ca-7b6178b84417 Phosphoric acid Acid (Phosphate) M000075 101 no H3O4P InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4) 7664-38-2 ChEBI:26078 C00009 phosphate 87daec85-6f71-4239-8d48-5590da42ce45 Phosphoric acid (3TMS) A129001 101 C9H27O4PSi3 10497-05-9 True False False 1 9009 1262.3600000000 137 9009 54 54 1261.8400000000 1262.7200000000 0.8800000000 118 2040 0.7391304347 9 23 1262.2700000000 446.9592525022 54 100 1445.3148148148 False False 472 297 2704 1089 1012 751 123 787 230 1360 3569 97 932 133 1000 1318 2146 5442 1778 132 479 974 898 742 3522 922 2205 753 1076 919 2340 841 1912 352 2405 509 3241 4249 2332 858 1727 955 3578 968 545 2155 168 1259 1079 605 1100 1681 4631 695 9010 1296.2300000000 137 9010 13 13 1295.6700000000 1296.6800000000 1.0100000000 130 9921 1.0000000000 1 1 1296.2300000000 100.0000000000 13 100 90.1538461538 False False 101 55 89 141 118 82 85 90 67 88 76 118 62 9011 1302.4000000000 137 9011 65 48 1301.3000000000 1303.1900000000 1.8900000000 132 11951 1.0000000000 1 1 1302.4000000000 100.0000000000 48 100 91.5208333333 False False 101 118 82 79 80 81 116 92 69 114 104 61 101 72 83 114 114 107 104 85 57 91 99 100 61 62 75 62 73 83 96 90 143 112 62 84 105 74 84 85 83 64 128 112 191 79 72 89 9012 1319.1300000000 137 9012 47 43 1318.7400000000 1319.6800000000 0.9400000000 140 3101 8.0000000000 1 1 1319.1300000000 100.0000000000 43 100 140.8837209302 False False 68 146 105 118 176 110 127 157 114 138 177 122 153 179 143 150 154 231 154 135 196 113 110 108 154 126 66 135 203 72 167 175 178 108 174 99 136 174 110 125 192 174 106 9013 1350.1300000000 137 9013 23 21 1349.5200000000 1350.4300000000 0.9100000000 154 4223 1.7500000000 3 4 1350.0600000000 106.7890200099 21 100 105.7619047619 False False 110 100 140 59 78 70 270 241 55 54 112 62 82 88 94 60 59 77 177 164 69 9014 1462.9200000000 137 9014 48 48 1462.4800000000 1463.3500000000 0.8700000000 206 1071 15.0000000000 1 1 1462.9200000000 100.0000000000 48 100 385.4375000000 False False 216 495 407 342 463 401 335 468 286 463 441 355 412 333 407 734 355 444 507 596 437 656 370 341 290 428 389 333 302 230 363 199 378 327 302 373 382 332 401 628 244 360 374 241 420 340 278 323 9015 1475.6800000000 137 9015 51 49 1475.0000000000 1476.3300000000 1.3300000000 211 646 10.5000000000 2 2 1475.7000000000 100.0000000000 49 100 324.3061224489 False False 134 220 168 263 280 271 130 182 314 1014 238 76 189 222 426 1049 275 145 225 116 234 1041 213 425 246 231 132 408 212 272 95 289 81 782 438 255 194 257 143 867 219 671 227 243 86 260 336 857 240 9016 1523.2100000000 137 9016 63 47 1522.6600000000 1524.0000000000 1.3400000000 232 3281 1.0000000000 1 1 1523.2100000000 100.0000000000 47 100 127.8936170212 False False 73 184 177 58 131 206 94 84 122 92 69 113 148 191 90 166 192 100 185 95 104 93 230 121 124 83 137 76 120 131 70 182 171 107 93 138 151 93 86 70 167 84 100 147 231 203 129 9017 1570.3400000000 137 9017 44 33 1569.3200000000 1570.8700000000 1.5500000000 256 96 5.0000000000 1 1 1570.3400000000 100.0000000000 33 100 86.9090909090 False False 79 63 80 97 59 73 111 75 128 51 155 99 79 127 70 97 149 83 71 92 68 58 94 83 87 101 82 95 63 72 81 76 70 9018 1583.4600000000 137 9018 30 29 1582.9500000000 1583.9200000000 0.9700000000 262 2591 14.0000000000 1 1 1583.4600000000 100.0000000000 29 100 387.3793103448 False False 389 753 348 569 528 112 110 160 487 612 886 508 462 60 473 662 93 343 157 618 73 125 181 367 185 713 390 594 276 9019 1612.4000000000 137 9019 9 8 1612.0700000000 1612.8000000000 0.7300000000 276 12624 1.0000000000 1 1 1612.4000000000 100.0000000000 8 100 77.7500000000 False False 66 70 85 95 104 51 64 87 9020 1631.3900000000 137 9020 43 35 1630.8200000000 1631.9200000000 1.1000000000 284 3046 0.2857142857 6 14 1631.5000000000 230.9686016185 35 100 124.7714285714 False False 72 126 78 125 81 215 95 190 166 120 55 137 141 159 86 76 89 120 86 72 59 191 94 117 70 131 68 159 151 247 283 110 127 97 174 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 9021 1644.8500000000 137 9021 48 48 1644.4900000000 1645.1500000000 0.6600000000 289 827 0.7111111111 15 45 1644.8600000000 295.1447751511 48 100 985.2708333333 False False 1312 1602 1105 683 1117 1079 1461 864 553 449 1120 1068 1111 542 286 1334 1528 1565 1449 1948 468 1003 567 1153 851 1541 555 1005 673 1311 1200 1096 432 382 656 1300 712 1504 358 1353 163 1128 1185 1235 1758 694 275 559 9022 1665.0200000000 137 9022 18 15 1664.1100000000 1665.5900000000 1.4800000000 296 14064 1.0000000000 1 1 1665.0200000000 100.0000000000 15 100 73.9333333333 False False 104 51 58 71 62 81 64 81 72 73 80 91 70 68 83 9023 1707.6700000000 137 9023 63 47 1707.0000000000 1708.3400000000 1.3400000000 319 7529 1.0000000000 1 1 1707.6700000000 100.0000000000 47 100 85.5319148936 False False 80 103 78 66 85 76 95 60 101 69 75 90 85 109 72 94 73 89 79 98 87 92 118 114 95 75 79 78 81 97 101 72 68 80 96 87 94 78 88 82 98 117 60 61 63 78 104 9024 1713.3800000000 137 9024 74 55 1712.8200000000 1714.1900000000 1.3700000000 321 5976 1.0000000000 1 1 1713.3800000000 100.0000000000 55 100 115.8727272727 False False 110 109 146 136 101 154 124 59 146 143 93 71 63 135 64 104 131 89 162 92 100 138 129 105 111 134 152 154 151 100 92 118 115 107 94 158 116 118 104 108 147 130 126 91 115 154 77 94 135 103 108 121 113 131 92 9025 1789.6400000000 137 9025 37 30 1788.6800000000 1790.3100000000 1.6300000000 345 10186 1.0000000000 1 1 1789.6400000000 100.0000000000 30 100 74.8333333333 False False 61 62 72 66 60 59 53 78 67 106 63 88 51 78 100 71 68 85 112 83 84 82 74 110 57 67 64 76 73 75 9026 1800.1300000000 137 9026 11 8 1799.7600000000 1800.7400000000 0.9800000000 347 8777 1.0000000000 1 1 1800.1300000000 100.0000000000 8 100 76.3750000000 False False 82 74 66 83 70 87 79 70 9027 1802.4800000000 137 9027 54 48 1801.4800000000 1803.4900000000 2.0100000000 347 12654 1.0000000000 1 1 1802.4800000000 100.0000000000 48 100 360.2083333333 False False 181 366 844 406 392 450 145 188 571 599 384 328 144 391 666 300 458 69 220 287 722 386 497 458 156 248 444 318 247 143 242 90 594 321 323 268 385 223 618 286 396 167 279 378 297 551 594 270 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 9028 1811.6100000000 137 9028 49 49 1811.2800000000 1812.3100000000 1.0300000000 348 162 0.9237288135 113 118 1811.6000000000 146.1169216574 49 100 1125.7142857142 False False 1056 1091 1078 1060 1070 1002 1054 1077 1256 1399 1118 1062 1158 1122 1594 1150 1109 1093 1092 1069 1497 1128 1233 1138 1088 993 1130 1119 1026 1039 1027 1175 1430 1154 1174 1112 1041 1119 1435 1124 1275 77 1015 1114 1044 1096 1022 1465 1160 9029 1815.6800000000 137 9029 30 30 1814.8500000000 1816.7600000000 1.9100000000 348 271 23.0000000000 1 1 1815.6800000000 100.0000000000 30 100 802.1333333333 False False 814 218 754 543 659 337 943 913 837 814 1054 967 915 942 1042 976 715 807 881 1002 812 645 822 722 921 848 720 777 883 781 9030 1839.8600000000 137 9030 38 29 1838.8400000000 1840.4800000000 1.6400000000 358 1934 2.0000000000 1 1 1839.8600000000 100.0000000000 29 100 82.9310344827 False False 119 73 53 95 69 94 99 72 58 98 72 79 87 122 65 72 82 81 83 62 101 103 98 69 78 107 65 83 66 9031 1848.5900000000 137 9031 7 7 1848.2600000000 1848.7900000000 0.5300000000 362 2155 5.0000000000 1 1 1848.5900000000 100.0000000000 7 100 100.5714285714 False False 113 230 74 82 71 74 60 9032 1857.9000000000 137 9032 19 14 1857.4600000000 1858.5000000000 1.0400000000 365 8958 1.0000000000 1 1 1857.9000000000 100.0000000000 14 100 80.3571428571 False False 90 85 99 64 72 148 81 68 59 68 58 95 57 81 9033 1875.0300000000 137 9033 9 9 1874.6500000000 1875.6500000000 1.0000000000 372 734 0.1206896551 58 58 1874.7800000000 109.9570142666 9 100 83.0000000000 False False 77 77 62 52 167 119 67 58 68 9034 1900.0000000000 137 9034 85 53 1899.1300000000 1900.8900000000 1.7600000000 382 12008 1.0000000000 1 1 1900.0000000000 100.0000000000 53 100 102.7169811320 False False 91 140 86 87 88 98 76 75 131 97 90 100 87 93 82 83 123 92 103 133 118 128 90 104 77 119 129 119 108 90 140 105 117 110 89 108 120 105 68 71 114 125 85 104 99 93 99 109 79 108 113 123 123 9035 1929.8600000000 137 9035 47 36 1929.0500000000 1930.9300000000 1.8800000000 391 10700 1.0000000000 1 1 1929.8600000000 100.0000000000 36 100 79.5833333333 False False 74 96 60 57 60 80 55 115 81 69 80 75 71 101 83 66 80 97 70 69 91 100 81 76 100 84 99 53 83 68 79 100 63 94 74 81 9036 1939.8600000000 137 9036 48 48 1939.0200000000 1940.5100000000 1.4900000000 397 1485 101.0000000000 1 1 1939.8600000000 100.0000000000 48 100 754.2500000000 False False 891 1192 828 634 719 767 993 1024 403 254 821 696 1072 560 257 1401 639 1148 1246 1358 288 1250 432 758 931 1007 518 1340 582 782 585 799 253 539 605 1075 614 989 195 1057 185 763 817 803 829 504 207 594 9037 1997.3400000000 137 9037 53 46 1996.5300000000 1998.2400000000 1.7100000000 413 518 3.5000000000 1 4 1997.3800000000 111.4727793557 46 100 200.3043478260 False False 348 607 387 128 173 148 228 249 162 256 156 133 117 117 200 431 221 190 88 199 300 188 240 146 179 136 265 166 217 169 211 159 106 141 164 136 125 176 177 143 211 310 211 154 131 115 9038 2070.6700000000 137 9038 48 40 2069.8900000000 2071.3400000000 1.4500000000 438 2815 1.0000000000 1 2 2070.5000000000 113.5275384957 40 100 75.6250000000 False False 69 128 73 82 76 84 87 91 67 66 61 73 90 76 65 92 66 84 88 88 86 72 57 74 73 76 74 68 58 65 71 59 58 60 104 80 91 54 68 71 9039 2078.4900000000 137 9039 47 47 2078.1400000000 2078.9800000000 0.8400000000 441 4062 126.0000000000 1 1 2078.4900000000 100.0000000000 47 100 782.8723404255 False False 532 816 774 784 799 878 785 776 671 782 860 1090 881 591 1104 480 1021 959 1043 651 912 730 885 1015 951 718 1006 712 596 787 473 594 634 866 947 821 788 503 1133 494 887 799 459 780 674 519 835 9040 2096.9400000000 137 9040 42 26 2096.0300000000 2098.0800000000 2.0500000000 446 10256 1.0000000000 1 1 2096.9400000000 100.0000000000 26 100 73.9615384615 False False 107 97 66 59 55 67 67 65 75 66 79 63 64 87 78 74 78 62 65 72 84 83 71 77 89 73 9041 2136.7900000000 137 9041 48 48 2136.2400000000 2137.1000000000 0.8600000000 457 8809 1.0000000000 1 1 2136.7900000000 100.0000000000 48 100 1250.8750000000 False False 1349 816 1225 1179 1255 1121 1311 1243 1348 1286 1488 1290 1038 1218 1318 1055 1245 1216 1199 1369 1246 1171 1489 1362 1288 1147 1214 1151 1426 1177 1366 1384 1181 1313 1324 1150 1300 1335 1159 1263 888 1262 1240 1280 1334 1325 1438 1260 9042 2200.0000000000 137 9042 59 55 2199.2600000000 2200.5400000000 1.2800000000 475 12698 1.0000000000 1 1 2200.0000000000 100.0000000000 55 100 177.1454545454 False False 186 214 172 231 178 172 183 113 181 123 150 183 130 177 150 116 162 171 194 183 170 209 227 179 217 204 191 141 224 169 120 197 171 166 180 187 236 176 208 198 187 231 196 154 142 126 141 161 157 207 200 163 193 200 146 9043 2243.2400000000 137 9043 48 48 2242.7100000000 2243.9100000000 1.2000000000 483 3326 30.0000000000 1 1 2243.2400000000 100.0000000000 48 100 591.6041666666 False False 597 1094 568 495 598 561 600 716 472 696 562 527 513 620 671 762 672 605 673 686 661 719 620 514 388 693 658 545 579 507 529 489 537 622 582 643 534 611 549 641 407 392 466 483 630 677 615 418 9044 2278.2400000000 137 9044 48 48 2277.5000000000 2278.8600000000 1.3600000000 492 1522 13.0000000000 1 1 2278.2400000000 100.0000000000 48 100 1343.0000000000 False False 1138 1169 1409 1341 1257 1235 1255 1277 1348 1301 1449 1353 1621 1483 1197 1346 1444 1380 1599 1402 1296 1567 1431 1600 1422 1386 1323 1696 1439 1064 1331 1143 1196 1196 1250 1420 1550 1390 1165 1688 873 1561 1380 1005 1420 1152 1098 1418 9045 2283.8400000000 137 9045 40 38 2283.0400000000 2284.4600000000 1.4200000000 493 6416 1.0000000000 1 1 2283.8400000000 100.0000000000 38 100 95.7368421052 False False 85 88 66 119 109 112 91 116 101 87 95 94 154 93 138 108 101 127 92 117 66 106 64 72 68 69 89 124 104 61 88 120 94 69 103 88 81 79 9046 2326.4900000000 137 9046 13 12 2326.0700000000 2327.1700000000 1.1000000000 505 27 7.0000000000 1 1 2326.4900000000 100.0000000000 12 100 82.6666666666 False False 59 114 57 137 77 51 63 85 66 70 117 96 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 9047 2616.6400000000 137 9047 47 47 2615.9800000000 2617.0900000000 1.1100000000 569 1103 0.9310344827 87 87 2616.6300000000 100.0000000000 47 100 743.7234042553 False False 774 640 680 677 727 731 681 682 718 822 656 789 750 864 1075 700 727 721 666 741 890 728 859 680 643 660 845 742 920 681 651 743 874 801 682 731 666 697 954 677 656 698 724 724 636 890 682 9048 2619.8500000000 137 9048 21 20 2618.9300000000 2620.8100000000 1.8800000000 569 8275 1.0000000000 1 1 2619.8500000000 100.0000000000 20 100 435.1500000000 False False 95 312 285 447 480 614 993 62 541 140 713 583 251 160 871 258 268 555 738 337 9049 2621.6600000000 137 9049 18 18 2621.2500000000 2622.5800000000 1.3300000000 569 1131 2.0000000000 3 3 2621.6600000000 100.0000000000 18 100 524.8888888888 False False 314 472 577 577 551 77 614 573 648 681 649 465 604 614 640 480 437 475 9050 2799.6400000000 137 9050 66 54 2799.0200000000 2800.3200000000 1.3000000000 617 10718 1.0000000000 1 1 2799.6400000000 100.0000000000 54 100 211.0000000000 False False 270 184 237 202 137 263 181 79 268 284 203 169 253 151 297 257 196 311 156 116 170 158 168 189 216 319 225 288 238 152 273 256 162 190 210 227 195 203 196 163 238 280 185 170 319 201 77 193 203 128 295 307 204 182 9051 2903.9100000000 137 9051 54 43 2902.9100000000 2905.2000000000 2.2900000000 644 14434 1.0000000000 1 1 2903.9100000000 100.0000000000 43 100 130.9534883720 False False 112 153 140 75 115 145 122 143 68 123 158 92 126 100 151 123 201 127 263 78 145 121 148 75 107 134 226 94 83 158 147 175 108 73 132 184 96 113 133 146 140 137 141 9052 3199.8900000000 137 9052 46 30 3198.3900000000 3201.2500000000 2.8600000000 712 2633 0.4000000000 2 5 3199.9400000000 153.5180509218 30 100 92.7000000000 False False 112 60 84 85 95 81 75 89 98 109 79 95 119 65 59 139 117 88 97 58 71 92 135 86 85 164 96 80 97 71 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 9053 1031.4700000000 138 9053 55 55 1031.0600000000 1032.5000000000 1.4400000000 29 3799 0.8846153846 21 26 1031.5000000000 202.1546753295 55 100 567.3272727272 False False 599 965 332 803 747 486 325 162 621 238 322 863 159 786 143 721 299 852 886 260 271 650 709 689 369 886 849 806 734 664 519 788 651 773 704 474 429 404 472 790 666 862 622 643 769 147 625 104 307 297 407 674 878 545 457 9054 1167.0800000000 138 9054 52 39 1166.2800000000 1168.5600000000 2.2800000000 80 5470 1.0000000000 1 1 1167.0800000000 100.0000000000 39 100 101.6923076923 False False 102 99 117 81 92 105 87 105 112 94 113 133 105 78 115 66 95 118 119 97 103 98 100 106 113 117 99 72 106 111 97 118 95 111 104 96 117 110 60 9055 1178.6000000000 138 9055 28 22 1178.0800000000 1179.7000000000 1.6200000000 86 9702 1.0000000000 1 1 1178.6000000000 100.0000000000 22 100 106.6363636363 False False 142 71 66 118 75 78 149 163 125 219 145 108 76 66 126 91 95 70 100 89 58 116 9056 1246.6300000000 138 9056 9 9 1246.1800000000 1246.8100000000 0.6300000000 113 8942 1.0000000000 1 1 1246.6300000000 100.0000000000 9 100 70.6666666666 False False 56 97 74 62 64 67 59 56 101 9057 1253.0400000000 138 9057 39 34 1252.5000000000 1253.6100000000 1.1100000000 114 4354 0.6000000000 4 5 1253.1000000000 102.2510867622 34 100 95.0588235294 False False 101 112 69 92 65 55 116 75 74 75 85 94 110 92 98 115 75 90 105 97 61 149 107 108 71 118 83 111 99 110 132 65 131 92 9058 1259.4600000000 138 9058 19 17 1259.2300000000 1259.8300000000 0.6000000000 118 11534 1.0000000000 1 1 1259.4600000000 100.0000000000 17 100 64.9411764705 False False 74 62 84 67 71 70 60 54 67 57 62 72 76 60 56 60 52 9059 1262.4300000000 138 9059 41 38 1261.8300000000 1263.1100000000 1.2800000000 118 2035 0.2777777777 2 18 1262.2800000000 376.3342451871 38 100 188.0789473684 False False 58 268 93 103 76 137 390 58 94 135 208 598 156 100 73 382 88 253 102 85 239 106 165 165 287 455 274 170 99 396 87 225 95 89 51 70 181 536 9060 1296.2900000000 138 9060 41 36 1295.6600000000 1296.8600000000 1.2000000000 130 13898 1.0000000000 1 1 1296.2900000000 100.0000000000 36 100 325.7222222222 False False 167 138 985 60 79 353 766 188 95 235 96 1019 853 259 323 114 523 284 191 84 636 197 205 329 575 74 72 197 82 317 149 795 851 256 88 91 9061 1347.2300000000 138 9061 27 27 1346.8000000000 1348.0100000000 1.2100000000 153 7282 1.0000000000 1 1 1347.2300000000 100.0000000000 27 100 68.6296296296 False False 83 78 72 63 60 57 81 68 69 64 60 60 54 62 63 70 76 69 68 87 76 72 63 64 82 61 71 9062 1350.1600000000 138 9062 7 7 1349.8900000000 1350.4900000000 0.6000000000 154 9256 1.0000000000 1 1 1350.1600000000 100.0000000000 7 100 71.5714285714 False False 62 86 89 62 61 73 68 9063 1370.7100000000 138 9063 53 38 1370.0800000000 1371.3400000000 1.2600000000 162 7792 1.0000000000 1 1 1370.7100000000 100.0000000000 38 100 78.7105263157 False False 95 84 71 97 78 65 70 109 89 76 64 92 86 59 63 65 92 79 69 76 78 77 69 75 82 66 90 59 87 81 102 59 81 90 77 99 73 67 9064 1418.4400000000 138 9064 72 47 1417.8500000000 1419.2800000000 1.4300000000 187 11718 1.0000000000 1 1 1418.4400000000 100.0000000000 47 100 86.5531914893 False False 62 74 95 87 106 102 89 74 85 103 59 71 98 87 101 104 77 72 95 70 90 102 73 72 86 87 105 96 71 72 102 108 81 58 85 79 87 86 64 121 97 80 93 95 98 70 99 9065 1455.3700000000 138 9065 61 55 1454.8500000000 1455.8000000000 0.9500000000 202 4795 6.6666666666 3 3 1455.3400000000 100.0000000000 55 100 212.0181818181 False False 235 275 279 227 206 260 245 173 185 152 246 106 189 234 244 241 276 158 92 274 248 235 195 248 253 142 240 203 238 199 265 227 214 149 251 229 227 267 202 148 229 216 237 85 203 179 114 240 263 263 262 216 226 81 170 9066 1462.9800000000 138 9066 54 48 1462.3900000000 1463.5200000000 1.1300000000 206 1048 1.5000000000 1 2 1462.9500000000 111.3047643991 48 100 130.1875000000 False False 79 169 126 104 113 139 147 176 108 169 202 116 130 121 127 187 99 151 192 213 145 232 126 110 108 155 93 103 85 95 138 62 117 96 119 115 131 139 134 223 72 124 163 57 160 95 74 110 9067 1475.7400000000 138 9067 38 34 1475.1700000000 1476.5300000000 1.3600000000 211 657 8.0000000000 1 1 1475.7400000000 100.0000000000 34 100 110.4117647058 False False 63 81 71 79 59 63 67 282 77 56 54 68 281 75 259 67 124 71 74 102 86 75 86 259 80 62 71 230 57 193 75 81 261 65 9068 1500.0000000000 138 9068 74 54 1499.2500000000 1500.5500000000 1.3000000000 221 6513 1.0000000000 1 1 1500.0000000000 100.0000000000 54 100 106.7407407407 False False 106 109 108 122 103 123 65 109 90 98 94 126 56 121 126 108 102 94 106 149 65 96 80 109 93 160 137 122 115 108 73 130 114 140 114 98 101 122 101 88 122 115 112 131 96 81 104 114 102 99 110 110 109 78 9069 1522.6400000000 138 9069 13 11 1521.9200000000 1523.3300000000 1.4100000000 232 5609 1.0000000000 1 1 1522.6400000000 100.0000000000 11 100 65.7272727272 False False 61 54 63 73 53 73 61 68 55 104 58 9070 1528.0000000000 138 9070 8 8 1527.6600000000 1528.1200000000 0.4600000000 234 9809 1.0000000000 1 1 1528.0000000000 100.0000000000 8 100 75.2500000000 False False 91 67 98 80 59 62 67 78 9071 1570.2400000000 138 9071 12 7 1569.6500000000 1571.1300000000 1.4800000000 256 8379 1.0000000000 1 1 1570.2400000000 100.0000000000 7 100 68.8571428571 False False 60 64 84 75 65 75 59 9072 1583.6000000000 138 9072 26 21 1583.0500000000 1584.2400000000 1.1900000000 262 2565 1.3333333333 1 3 1583.4700000000 107.2086511188 21 100 124.4761904761 False False 110 213 69 139 124 62 117 99 225 122 118 148 156 82 155 56 74 195 107 177 66 9073 1644.8200000000 138 9073 43 36 1644.0600000000 1645.4000000000 1.3400000000 289 841 0.4000000000 1 10 1644.8500000000 231.9419387733 36 100 128.3333333333 False False 87 163 68 136 113 177 106 105 117 121 185 165 157 171 220 57 102 147 75 150 61 133 83 112 137 120 128 100 193 136 176 145 142 185 92 55 9074 1713.4400000000 138 9074 23 19 1712.7000000000 1714.1100000000 1.4100000000 321 15191 1.0000000000 1 1 1713.4400000000 100.0000000000 19 100 63.4210526315 False False 58 63 58 67 69 64 69 66 66 63 66 61 54 68 71 63 51 60 68 9075 1800.0700000000 138 9075 56 55 1799.7000000000 1800.2700000000 0.5700000000 347 5029 1.1666666666 6 6 1800.0400000000 100.0000000000 55 100 446.8727272727 False False 475 507 369 536 341 391 493 352 492 501 376 344 381 450 446 488 572 422 385 490 576 404 469 488 475 362 504 405 420 411 379 449 472 501 495 475 540 442 465 456 506 502 536 313 448 402 361 459 486 472 462 416 428 409 379 9076 1803.7000000000 138 9076 10 10 1803.0100000000 1804.2200000000 1.2100000000 347 7290 1.0000000000 1 1 1803.7000000000 100.0000000000 10 100 131.5000000000 False False 141 348 74 70 100 83 67 134 196 102 9077 1811.7500000000 138 9077 55 48 1811.3400000000 1812.9000000000 1.5600000000 348 264 4.2500000000 8 8 1811.7800000000 100.0000000000 48 100 377.6250000000 False False 352 292 318 356 322 355 304 300 516 617 346 373 324 379 618 336 304 304 297 303 531 303 560 335 330 271 409 299 368 322 379 373 578 505 387 347 326 335 494 318 419 288 357 355 354 449 460 358 9078 1815.7900000000 138 9078 27 27 1815.1000000000 1816.6900000000 1.5900000000 348 7770 1.0000000000 1 1 1815.7900000000 100.0000000000 27 100 237.9259259259 False False 200 343 245 204 224 257 210 214 271 292 259 314 277 274 212 223 227 325 200 238 172 180 286 169 230 264 114 9079 1839.8300000000 138 9079 24 17 1838.8900000000 1840.5200000000 1.6300000000 358 11692 1.0000000000 1 1 1839.8300000000 100.0000000000 17 100 70.3529411764 False False 94 59 57 60 99 60 77 62 73 63 69 72 76 62 95 62 56 9080 1848.5900000000 138 9080 11 10 1847.9800000000 1849.1300000000 1.1500000000 362 2150 0.1851851851 43 54 1848.5500000000 125.3339025811 10 100 97.4000000000 False False 139 71 63 259 87 92 65 60 61 77 9081 1854.3400000000 138 9081 18 9 1853.5200000000 1854.9100000000 1.3900000000 365 14675 1.0000000000 1 1 1854.3400000000 100.0000000000 9 100 75.4444444444 False False 63 78 77 68 56 81 72 93 91 9082 1874.7200000000 138 9082 38 28 1873.9600000000 1875.3400000000 1.3800000000 372 734 0.1206896551 40 58 1874.7800000000 197.4284801164 28 100 101.4642857142 False False 99 222 117 80 83 58 67 63 81 336 229 54 95 66 106 64 61 171 94 95 92 58 65 71 98 60 90 66 9083 1900.0600000000 138 9083 55 55 1899.7200000000 1900.3100000000 0.5900000000 382 5280 8.0000000000 1 1 1900.0600000000 100.0000000000 55 100 700.9818181818 False False 743 717 633 679 634 735 681 591 797 674 657 791 519 712 608 716 809 655 705 722 688 814 731 671 721 823 750 812 801 548 605 823 778 798 707 621 830 762 657 702 705 709 767 632 745 571 595 570 622 744 649 700 787 760 578 9084 1940.0400000000 138 9084 49 48 1939.1000000000 1940.8300000000 1.7300000000 397 1390 12.0000000000 2 2 1940.0000000000 101.2683988744 48 100 295.3541666666 False False 375 501 309 252 255 298 311 358 146 103 317 331 358 228 103 494 301 505 434 576 130 490 144 339 374 349 222 497 207 314 261 359 94 212 227 375 238 407 85 476 64 293 317 335 322 175 83 233 9085 1997.4100000000 138 9085 53 41 1996.6000000000 1998.3100000000 1.7100000000 413 516 5.0000000000 1 1 1997.4100000000 100.0000000000 41 100 111.0975609756 False False 164 366 243 81 78 75 115 112 78 102 75 57 80 106 217 90 109 114 177 121 121 77 111 98 130 88 111 86 77 80 80 85 71 59 110 64 85 127 178 86 71 9086 2078.4300000000 138 9086 49 48 2077.7200000000 2079.1000000000 1.3800000000 441 4031 97.0000000000 1 1 2078.4300000000 100.0000000000 48 100 318.2291666666 False False 204 312 166 340 310 357 452 378 306 244 313 335 379 348 273 356 167 392 395 369 270 410 306 378 410 385 305 402 331 231 321 156 257 277 364 339 351 382 274 443 209 364 328 202 277 307 240 360 9087 2136.7900000000 138 9087 53 48 2136.1800000000 2137.8100000000 1.6300000000 457 12251 1.0000000000 1 1 2136.7900000000 100.0000000000 48 100 945.3750000000 False False 1007 586 817 1159 1049 1096 973 1007 991 801 916 937 829 836 1004 880 933 1011 780 946 1062 745 930 866 912 901 1000 876 1097 988 1053 1034 841 1030 971 1009 862 1020 818 854 781 1132 1077 1004 1015 892 1039 1011 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 9088 2200.0000000000 138 9088 55 55 2199.7000000000 2200.2900000000 0.5900000000 475 2785 0.9333333333 43 45 2200.0000000000 213.4101481026 55 100 1209.4545454545 False False 1242 1179 1261 1405 1178 1302 1140 706 1303 1038 1006 1345 692 1242 1056 1318 1339 1226 1273 1331 1197 1267 1278 1316 1288 1210 1325 1400 1329 1064 947 1335 1362 1358 1100 1213 1495 1166 1384 1182 1246 1306 1367 1151 1149 1023 1017 957 1166 1316 1276 1129 1310 1246 1063 9089 2243.1200000000 138 9089 52 48 2242.4300000000 2244.0100000000 1.5800000000 483 14714 1.0000000000 1 1 2243.1200000000 100.0000000000 48 100 146.7916666666 False False 157 288 137 138 141 144 162 162 94 175 189 94 147 138 148 207 130 138 193 123 160 209 183 150 129 165 170 145 84 132 143 115 162 164 144 127 138 181 165 147 113 130 96 78 125 163 130 93 9090 2278.2700000000 138 9090 48 48 2277.5000000000 2278.7900000000 1.2900000000 492 1509 9.0000000000 1 6 2278.2600000000 877.1195254662 48 100 2208.2500000000 False False 1879 2255 2070 2370 2426 2157 2297 2016 2244 2146 2585 2408 2069 2097 2137 2303 2450 2276 2431 2235 2015 2234 2325 2530 1918 2246 2516 2468 2183 1632 2423 1815 2040 2159 2181 2346 2377 2318 2026 2780 1356 2022 2536 1500 2437 2497 2014 2251 9091 2283.8400000000 138 9091 46 46 2283.2100000000 2284.6000000000 1.3900000000 493 7437 1.0000000000 1 1 2283.8400000000 100.0000000000 46 100 110.0434782608 False False 112 203 103 109 156 124 94 125 108 87 132 94 145 112 82 141 103 160 146 77 76 88 103 146 111 129 121 118 85 95 94 88 63 102 136 141 86 94 115 117 78 60 129 115 80 79 9092 2616.7200000000 138 9092 51 47 2616.0500000000 2617.5100000000 1.4600000000 569 1126 4.0000000000 2 2 2616.8000000000 100.0000000000 47 100 257.1063829787 False False 219 170 212 222 219 254 233 252 243 313 268 305 270 296 388 219 217 229 235 235 357 244 306 225 225 211 306 230 305 190 224 236 314 347 236 216 184 244 377 240 234 244 203 302 276 343 266 9093 2618.2300000000 138 9093 23 17 2617.8300000000 2618.7800000000 0.9500000000 569 8625 0.5000000000 3 4 2618.0100000000 103.2612505445 17 100 246.8823529411 False False 126 114 272 341 147 117 342 272 235 331 230 359 303 228 216 311 253 9094 2621.6100000000 138 9094 19 19 2621.1000000000 2622.5800000000 1.4800000000 569 8737 1.0000000000 1 1 2621.6100000000 100.0000000000 19 100 127.7368421052 False False 266 56 94 109 120 151 133 86 148 127 121 70 67 147 219 189 91 105 128 9095 2800.0000000000 138 9095 56 55 2799.5400000000 2800.7500000000 1.2100000000 617 4141 16.0000000000 1 1 2800.0000000000 100.0000000000 55 100 782.0000000000 False False 898 732 842 836 649 801 765 545 957 916 835 721 488 898 639 865 990 697 810 592 661 929 776 834 830 859 834 812 953 768 639 896 891 762 769 654 882 910 864 770 943 806 824 741 596 919 642 528 767 720 611 867 934 692 651 9096 3200.0000000000 138 9096 64 54 3198.7100000000 3200.7300000000 2.0200000000 712 5156 2.0000000000 1 1 3200.0000000000 100.0000000000 54 100 267.7962962962 False False 315 139 398 325 205 408 164 347 431 185 175 103 303 137 313 342 151 386 222 131 418 412 172 502 290 249 255 334 109 110 359 292 126 166 332 332 343 534 149 286 265 512 137 146 376 140 98 146 165 131 504 400 376 115 9097 3600.1700000000 138 9097 10 8 3599.9000000000 3600.5200000000 0.6200000000 805 12993 1.0000000000 1 1 3600.1700000000 100.0000000000 8 100 74.6250000000 False False 62 74 78 52 55 99 80 97 9098 959.7400000000 139 9098 52 50 959.4300000000 960.7200000000 1.2900000000 3 6770 1.0000000000 1 2 959.6900000000 100.5582978042 50 100 177.7000000000 False False 399 630 1693 113 115 79 72 73 57 55 98 96 87 62 95 86 59 67 1108 129 80 81 120 112 121 141 117 90 90 100 113 266 89 484 85 80 117 114 106 82 94 133 61 67 72 72 348 110 92 75 9099 995.7900000000 139 9099 59 54 995.4300000000 996.6100000000 1.1800000000 16 4921 1.0000000000 1 2 995.7600000000 127.9769292701 54 100 153.3518518518 False False 180 176 111 161 170 147 77 144 196 170 119 136 117 187 167 180 105 167 175 75 157 187 184 122 172 143 198 159 183 127 130 187 208 113 167 153 143 81 199 152 191 189 178 168 160 148 159 106 78 149 170 165 174 121 9100 1031.3900000000 139 9100 43 42 1031.1100000000 1032.1000000000 0.9900000000 29 3800 1.0000000000 1 2 1031.3400000000 100.0000000000 42 100 123.4047619047 False False 80 194 57 162 153 82 115 55 137 147 136 63 156 174 115 127 101 75 164 140 159 114 149 100 133 148 165 133 100 87 127 128 147 75 115 132 108 118 139 172 98 103 9101 1166.9800000000 139 9101 41 41 1166.0200000000 1168.5700000000 2.5500000000 80 7939 1.0000000000 3 7 1167.0300000000 499.5777333855 41 100 2520.4878048780 False False 2578 2879 2340 2417 2552 2660 2732 2503 1969 2775 2955 2592 2453 2661 2643 2030 2642 2117 2647 2649 2854 2219 2415 2330 2748 2507 2667 2267 2570 1404 2226 2792 2624 2972 2660 2703 2707 2353 3101 2586 1841 9102 1178.8400000000 139 9102 29 26 1178.2100000000 1179.6200000000 1.4100000000 86 11995 1.0000000000 1 1 1178.8400000000 100.0000000000 26 100 163.4230769230 False False 241 82 78 122 83 170 107 128 231 285 192 421 240 152 152 197 217 156 61 163 124 170 166 65 178 68 9103 1187.3400000000 139 9103 27 23 1186.6700000000 1188.0900000000 1.4200000000 88 11242 1.0000000000 1 1 1187.3400000000 100.0000000000 23 100 79.4782608695 False False 64 72 130 66 73 93 56 94 64 70 53 62 73 75 62 76 60 68 77 115 176 59 90 9104 1199.9400000000 139 9104 11 10 1199.5400000000 1200.1600000000 0.6200000000 93 14740 1.0000000000 1 1 1199.9400000000 100.0000000000 10 100 67.5000000000 False False 70 97 59 63 61 70 55 58 83 59 9105 1219.1000000000 139 9105 12 8 1218.8100000000 1219.6300000000 0.8200000000 101 13613 1.0000000000 1 1 1219.1000000000 100.0000000000 8 100 65.5000000000 False False 72 65 58 55 75 59 83 57 9106 1229.5900000000 139 9106 57 55 1228.9000000000 1230.5700000000 1.6700000000 105 7489 1.0000000000 1 1 1229.5900000000 100.0000000000 55 100 210.7454545454 False False 189 257 204 210 219 218 229 308 199 131 275 212 314 178 98 219 230 200 126 203 144 235 220 217 212 183 209 236 250 232 260 200 236 147 242 235 232 235 139 190 221 182 207 204 224 102 282 320 160 226 172 169 189 201 259 9107 1242.6700000000 139 9107 59 46 1241.5400000000 1243.2700000000 1.7300000000 110 6119 1.0000000000 1 1 1242.6700000000 100.0000000000 46 100 116.9130434782 False False 76 54 106 138 112 126 219 82 139 129 146 90 81 89 96 87 150 148 89 66 122 85 93 97 162 130 77 82 154 103 74 98 79 86 141 59 102 136 153 264 263 138 119 107 76 155 9108 1253.0900000000 139 9108 36 32 1252.3600000000 1253.6600000000 1.3000000000 114 4364 0.6666666666 3 3 1253.0900000000 100.0000000000 32 100 85.6875000000 False False 64 92 83 78 88 100 83 76 63 59 63 117 72 101 99 74 64 100 82 64 118 82 98 60 113 88 115 78 66 111 109 82 9109 1259.3600000000 139 9109 11 11 1258.7500000000 1259.6700000000 0.9200000000 118 8769 1.0000000000 1 1 1259.3600000000 100.0000000000 11 100 63.0909090909 False False 57 63 79 60 57 64 55 70 61 71 57 9110 1262.3100000000 139 9110 44 41 1261.8300000000 1263.0200000000 1.1900000000 118 2035 0.2777777777 4 18 1262.2800000000 366.9369516941 41 100 170.5121951219 False False 56 54 266 90 99 71 121 358 58 85 117 222 583 164 83 86 347 94 254 62 93 89 223 104 144 154 206 433 243 73 158 95 382 89 204 96 78 124 175 491 67 9111 1296.2200000000 139 9111 39 36 1295.2300000000 1296.9100000000 1.6800000000 130 14405 1.0000000000 1 1 1296.2200000000 100.0000000000 36 100 307.2777777777 False False 229 299 699 99 171 347 637 213 142 277 105 674 540 205 310 209 489 202 234 159 658 181 258 320 591 84 109 207 100 333 201 589 628 218 121 224 9112 1322.0800000000 139 9112 56 45 1321.5400000000 1322.6700000000 1.1300000000 142 12930 1.0000000000 1 1 1322.0800000000 100.0000000000 45 100 115.6666666666 False False 95 165 87 128 128 107 102 79 144 135 117 140 149 160 133 114 120 108 64 133 137 135 101 124 110 113 145 116 98 86 94 101 118 119 129 66 105 84 115 122 158 87 130 95 109 9113 1332.0000000000 139 9113 14 14 1331.5000000000 1332.4600000000 0.9600000000 146 6315 1.0000000000 1 1 1332.0000000000 100.0000000000 14 100 82.3571428571 False False 116 80 96 124 106 59 55 54 59 103 97 95 52 57 9114 1335.9400000000 139 9114 33 28 1335.3400000000 1336.4400000000 1.1000000000 147 5107 1.0000000000 1 1 1335.9400000000 100.0000000000 28 100 77.3571428571 False False 101 60 82 76 57 71 87 78 80 68 69 65 72 71 100 78 89 51 85 58 85 127 104 82 62 75 78 55 9115 1347.2100000000 139 9115 52 43 1346.7200000000 1347.8800000000 1.1600000000 153 9629 1.0000000000 1 1 1347.2100000000 100.0000000000 43 100 95.1860465116 False False 88 137 113 96 73 70 76 58 131 113 71 97 108 93 80 100 99 110 71 121 104 93 99 84 84 91 81 89 89 101 151 69 123 64 98 88 83 93 105 87 124 86 102 9116 1365.0700000000 139 9116 61 48 1364.2800000000 1365.5300000000 1.2500000000 159 7927 1.0000000000 1 1 1365.0700000000 100.0000000000 48 100 141.4166666666 False False 80 189 57 200 127 94 74 117 163 213 166 177 131 155 223 128 100 85 127 73 214 117 228 128 119 107 201 71 224 84 179 92 141 101 193 141 160 76 234 193 231 136 95 73 100 167 141 163 9117 1370.8000000000 139 9117 53 47 1370.3000000000 1371.3700000000 1.0700000000 162 5185 2.0000000000 1 1 1370.8000000000 100.0000000000 47 100 140.3829787234 False False 93 175 135 140 170 139 111 117 78 153 180 168 184 157 193 152 110 141 86 68 149 168 173 148 131 137 142 149 116 125 157 113 141 104 131 169 205 112 110 131 143 153 121 184 177 145 114 9118 1390.0600000000 139 9118 28 22 1389.1900000000 1390.5100000000 1.3200000000 171 11165 1.0000000000 1 1 1390.0600000000 100.0000000000 22 100 67.9090909090 False False 102 73 62 54 58 90 57 59 77 74 68 66 85 54 65 62 61 67 61 77 61 61 9119 1418.3200000000 139 9119 28 24 1417.8100000000 1418.7900000000 0.9800000000 187 14987 1.0000000000 1 1 1418.3200000000 100.0000000000 24 100 68.7916666666 False False 76 71 64 70 61 59 70 57 81 64 60 59 80 73 66 56 65 54 63 89 79 70 85 79 9120 1455.3600000000 139 9120 62 52 1455.0400000000 1455.7500000000 0.7100000000 202 5196 1.0000000000 2 2 1455.3800000000 100.0000000000 52 100 131.0769230769 False False 112 168 163 124 134 138 133 112 154 102 139 130 119 134 122 153 129 67 145 159 146 125 161 148 142 139 130 100 165 153 129 91 125 116 196 161 125 109 147 131 153 60 125 90 74 150 125 144 161 135 144 79 9121 1462.9800000000 139 9121 48 48 1462.3700000000 1463.4000000000 1.0300000000 206 1040 5.5000000000 1 2 1462.9600000000 102.2609733392 48 100 218.4375000000 False False 117 260 258 195 217 205 244 278 177 275 289 189 223 240 226 422 147 264 326 342 265 353 213 189 164 288 207 185 154 166 200 103 187 156 144 235 204 202 223 338 135 224 249 119 244 162 114 168 9122 1469.3300000000 139 9122 33 31 1468.9100000000 1469.6400000000 0.7300000000 210 5346 1.0000000000 1 1 1469.3300000000 100.0000000000 31 100 187.2903225806 False False 161 154 77 252 316 193 235 126 406 77 468 77 76 163 128 155 126 125 210 97 413 113 172 105 73 111 416 370 73 174 164 9123 1475.8400000000 139 9123 40 36 1475.3000000000 1476.4300000000 1.1300000000 211 677 3.3333333333 3 3 1475.8000000000 100.0000000000 36 100 104.5277777777 False False 54 63 80 73 62 65 69 285 71 56 69 108 271 67 67 80 249 70 73 65 70 97 76 79 77 252 78 67 68 223 165 69 77 72 222 74 9124 1500.0000000000 139 9124 58 55 1499.4600000000 1500.3000000000 0.8400000000 221 8861 1.0000000000 1 1 1500.0000000000 100.0000000000 55 100 278.3636363636 False False 299 276 298 315 284 267 260 222 276 265 253 261 207 320 262 289 312 212 337 308 277 248 248 227 289 367 333 315 305 298 221 302 312 297 280 266 311 312 268 240 297 260 286 300 247 243 245 257 300 283 278 311 270 300 194 9125 1521.9200000000 139 9125 58 45 1521.1200000000 1522.7100000000 1.5900000000 232 12834 1.0000000000 1 1 1521.9200000000 100.0000000000 45 100 110.4000000000 False False 72 87 66 150 107 96 81 96 112 144 103 90 83 163 207 127 64 53 64 76 140 168 99 105 84 122 86 107 118 196 113 117 77 118 87 148 117 169 121 96 75 102 94 165 103 9126 1527.8300000000 139 9126 42 36 1527.1700000000 1528.6200000000 1.4500000000 234 4170 0.8000000000 3 5 1527.8300000000 172.6675569661 36 100 114.9444444444 False False 61 76 137 118 81 100 127 198 58 78 64 158 241 91 67 178 119 163 73 95 56 125 61 160 94 127 142 97 125 168 125 97 78 92 106 202 9127 1552.5600000000 139 9127 34 27 1551.8400000000 1553.4100000000 1.5700000000 248 3970 1.0000000000 2 2 1552.5800000000 100.0000000000 27 100 76.6296296296 False False 78 136 81 52 78 67 72 67 70 63 56 68 118 88 96 83 68 77 67 93 68 68 56 93 86 63 57 9128 1570.4300000000 139 9128 37 28 1569.9900000000 1571.3300000000 1.3400000000 256 122 5.0000000000 1 1 1570.4300000000 100.0000000000 28 100 85.4642857142 False False 59 64 60 87 91 86 90 131 171 104 77 95 101 66 78 107 145 74 74 82 57 57 74 101 79 64 66 53 9129 1583.7200000000 139 9129 24 13 1582.6800000000 1584.4300000000 1.7500000000 262 2580 1.5000000000 2 2 1583.7200000000 100.0000000000 13 100 76.0000000000 False False 62 95 95 66 70 93 58 70 77 72 60 99 71 9130 1612.4000000000 139 9130 32 28 1611.8600000000 1613.1300000000 1.2700000000 276 348 0.4000000000 3 15 1612.3800000000 184.8763600907 28 100 100.1785714285 False False 108 87 94 102 94 62 91 151 164 103 152 92 63 99 77 86 160 83 66 84 69 79 105 153 114 68 134 65 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 9131 1644.8300000000 139 9131 48 47 1644.5700000000 1645.3200000000 0.7500000000 289 827 0.7111111111 45 45 1644.8600000000 100.0000000000 47 100 339.3191489361 False False 434 521 324 245 434 389 451 294 189 156 350 361 392 189 105 462 467 535 516 613 149 316 181 411 296 530 198 402 226 457 429 378 158 95 195 397 252 477 124 454 422 420 420 587 244 103 200 9132 1665.1000000000 139 9132 50 42 1664.3700000000 1665.6900000000 1.3200000000 296 2428 0.3076923076 3 13 1665.0700000000 184.4647204918 42 100 131.4047619047 False False 248 129 136 170 115 103 87 117 112 143 159 112 189 209 51 72 63 108 150 92 213 195 96 134 175 65 183 229 146 82 109 129 113 86 83 108 178 128 99 185 148 70 9133 1673.7000000000 139 9133 10 10 1673.3900000000 1674.3600000000 0.9700000000 301 10636 1.0000000000 1 1 1673.7000000000 100.0000000000 10 100 63.4000000000 False False 69 58 65 72 65 58 63 53 71 60 9134 1718.0200000000 139 9134 8 7 1717.5400000000 1718.3900000000 0.8500000000 323 14494 1.0000000000 1 1 1718.0200000000 100.0000000000 7 100 82.2857142857 False False 51 104 88 72 80 113 68 9135 1745.5600000000 139 9135 36 25 1744.7700000000 1746.2600000000 1.4900000000 333 2232 0.3333333333 5 9 1745.4400000000 143.4446920406 25 100 78.3200000000 False False 62 82 62 85 76 89 87 79 66 70 61 127 97 71 121 69 83 110 58 53 62 79 78 66 65 7fba778c-d6b8-495c-bfe7-1cb8ec4abeab Glutamine Acid (Amino) M000032 101 L- C5H10N2O3 InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 56-85-9 ChEBI:18050 C00064 glutamine 7ae2d13b-ff9a-421b-b5f3-2105356ecce1 Glutamine, DL- (3TMS) A178001 101 C14H34N2O3Si3 True False False 1 9136 1765.5300000000 139 9136 48 48 1765.1800000000 1765.8300000000 0.6500000000 339 3707 0.6000000000 6 10 1765.4800000000 321.1126718842 48 100 681.6666666666 False False 254 373 418 827 454 915 386 528 757 791 707 684 723 650 1605 596 332 337 372 502 1232 332 1139 944 490 415 1140 374 461 227 1089 262 1311 1078 700 641 1084 524 1019 405 744 714 511 155 557 1228 1259 474 15f90638-dcf1-4922-afb2-baf5ea308c8c Cinnamic acid, 4-hydroxy-, cis- Acid (Phenylpropanoic) M000587 101 Z- C9H8O3 InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3- ChEBI:17450 C06738 c4333f3e-2651-480f-a88e-d6987eeb0342 Cinnamic acid, 4-hydroxy-, cis- (2TMS) A180006 101 C15H24O3Si2 True False False 1 9137 1789.6500000000 139 9137 53 49 1789.2200000000 1790.0100000000 0.7900000000 345 2692 0.7142857142 13 14 1789.5900000000 123.9646793010 49 100 554.6530612244 False False 232 365 129 614 497 768 579 581 494 681 559 67 643 679 617 756 630 221 500 582 472 856 571 758 460 596 522 685 588 666 266 585 259 823 627 665 559 636 490 653 669 623 518 593 186 618 733 670 637 9138 1800.0000000000 139 9138 7 7 1799.9400000000 1800.1300000000 0.1900000000 347 5034 0.4000000000 1 5 1800.0700000000 1041.6827244848 7 100 1094.2857142857 False False 922 1106 906 1127 1331 1119 1149 9139 1802.3500000000 139 9139 45 45 1801.8100000000 1803.0200000000 1.2100000000 347 8808 1.0000000000 1 1 1802.3500000000 100.0000000000 45 100 3704.2444444444 False False 2184 3094 4058 4129 2025 2363 5415 7663 3173 3856 1882 4281 8774 1490 5561 1492 1635 1706 9031 2731 5800 4375 1615 2438 4549 2196 3378 1666 2912 7335 4273 2845 2005 3337 1776 7813 2153 4857 1843 2597 3386 3107 4659 6406 2827 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 9140 1811.6000000000 139 9140 48 48 1811.2100000000 1812.6300000000 1.4200000000 348 162 0.9237288135 94 118 1811.6000000000 273.6850356901 48 100 2153.1250000000 False False 2030 2053 2113 1818 1962 1888 1999 2098 2344 2714 2034 1823 2045 2091 3213 2075 2153 2099 2129 2124 2928 2092 2447 2108 1907 1921 1938 2087 1907 1960 1806 2095 2768 2089 2201 2046 1942 2114 2924 2052 2571 1774 2009 2037 2016 2373 2395 2038 9141 1815.6300000000 139 9141 28 28 1814.8400000000 1816.2300000000 1.3900000000 348 163 0.8461538461 36 39 1815.5500000000 176.8439314313 28 100 1665.6071428571 False False 1730 189 2055 1389 1471 555 1648 2012 1736 1397 1957 2034 2044 2108 1676 1744 1886 2040 1853 1273 1694 1670 1787 1850 1690 1657 1764 1728 9142 1839.8200000000 139 9142 57 37 1838.8200000000 1840.8500000000 2.0300000000 358 15116 1.0000000000 1 1 1839.8200000000 100.0000000000 37 100 83.8648648648 False False 146 58 72 90 87 99 88 60 117 57 93 70 88 63 83 75 95 62 77 98 124 56 85 71 76 95 83 78 65 76 95 99 131 66 100 61 64 9143 1848.7000000000 139 9143 8 7 1848.3200000000 1848.9900000000 0.6700000000 362 2187 16.5000000000 2 2 1848.5600000000 100.0000000000 7 100 104.1428571428 False False 128 63 265 65 72 70 66 9144 1854.5400000000 139 9144 60 41 1853.5900000000 1855.3100000000 1.7200000000 365 2306 0.6000000000 1 5 1854.7200000000 182.3900141984 41 100 100.0731707317 False False 95 180 122 119 124 94 71 82 66 97 71 90 126 73 117 77 113 118 69 62 121 62 114 94 100 101 122 95 130 99 122 67 100 79 118 92 93 104 105 109 110 9145 1874.8000000000 139 9145 20 18 1874.3500000000 1875.2300000000 0.8800000000 372 734 0.1206896551 29 58 1874.7800000000 176.7426614409 18 100 107.3333333333 False False 86 195 107 66 91 338 205 66 78 54 99 54 153 95 75 51 52 67 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane Alkane M000543 101 n- C19H40 InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 ChEBI:32927 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane A190001 101 C19H40 True False False 1 9146 1900.0000000000 139 9146 55 55 1899.7300000000 1900.1500000000 0.4200000000 382 5279 1.0000000000 31 34 1900.0000000000 119.3138832091 55 100 1673.8000000000 False False 1836 1760 1531 1778 1519 1627 1629 1251 1715 1507 1556 1851 1161 1829 1503 1702 1941 1626 1758 1839 1707 1855 1752 1824 1765 1769 1803 1952 1730 1399 1400 2067 1790 1692 1646 1753 1941 1642 1616 1535 1800 1816 1799 1416 1824 1402 1506 1324 1698 1579 1707 1815 1872 1594 1350 9147 1917.3600000000 139 9147 17 15 1916.7800000000 1918.4900000000 1.7100000000 387 2722 2.0000000000 1 1 1917.3600000000 100.0000000000 15 100 95.2666666666 False False 152 360 65 67 68 53 90 57 71 72 69 62 63 125 55 9148 1929.7200000000 139 9148 65 42 1928.8200000000 1930.6900000000 1.8700000000 391 10666 1.0000000000 1 1 1929.7200000000 100.0000000000 42 100 84.1428571428 False False 74 96 56 83 78 64 62 115 69 85 74 85 91 99 75 58 67 102 69 70 99 121 74 84 79 82 101 89 73 112 60 108 66 88 102 77 86 113 108 86 69 85 9149 1939.9000000000 139 9149 48 48 1938.9500000000 1940.6600000000 1.7100000000 397 1380 0.5000000000 4 10 1939.8700000000 348.4601960498 48 100 1041.1041666666 False False 1524 1783 1188 735 1025 930 1404 1677 371 124 1110 911 1517 618 201 1910 1096 1964 1932 2225 166 1842 373 1317 1359 1863 495 1821 583 1248 715 1271 176 581 659 1431 613 1692 136 1590 101 986 1045 1111 1195 441 121 797 9150 1943.9100000000 139 9150 50 50 1943.0300000000 1944.4100000000 1.3800000000 398 13322 1.0000000000 1 1 1943.9100000000 100.0000000000 50 100 506.7000000000 False False 150 107 830 391 463 331 93 202 812 1443 65 389 342 701 301 926 794 235 235 107 175 1499 251 1138 250 237 158 881 275 784 164 483 216 1417 549 785 257 715 159 1347 267 784 132 430 427 154 232 828 993 431 9151 1997.4600000000 139 9151 52 48 1996.7200000000 1998.1500000000 1.4300000000 413 501 31.0000000000 1 1 1997.4600000000 100.0000000000 48 100 233.7083333333 False False 395 719 464 149 210 181 269 241 83 174 287 194 201 146 210 266 525 216 233 61 217 371 211 343 157 231 211 331 197 263 182 238 202 131 154 202 181 164 219 201 77 209 261 375 220 173 129 144 9152 2070.7400000000 139 9152 54 48 2070.3200000000 2071.4400000000 1.1200000000 438 2839 2.5000000000 1 2 2070.6800000000 108.4751169105 48 100 134.2708333333 False False 114 241 146 143 119 151 143 153 90 112 160 128 138 137 92 155 145 162 134 179 103 170 156 166 152 132 155 180 143 113 136 134 83 85 149 142 110 115 99 158 64 141 151 95 136 128 84 123 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 9153 2078.5100000000 139 9153 48 48 2077.8700000000 2078.9100000000 1.0400000000 441 3994 0.8066298342 113 181 2078.5000000000 433.4157212042 48 100 1624.2291666666 False False 969 1827 865 1499 1732 1743 1909 1898 1510 1330 1540 1786 2080 1787 1219 2169 888 2079 2042 2093 1348 2242 1576 1863 2092 1748 1685 2093 1721 1275 1588 894 1270 1595 1850 1993 1826 1724 1314 2199 926 1640 1589 895 1568 1583 1087 1814 9154 2096.8700000000 139 9154 66 50 2095.8800000000 2097.5400000000 1.6600000000 446 5391 4.0000000000 1 1 2096.8700000000 100.0000000000 50 100 200.1800000000 False False 284 358 216 217 205 198 172 193 128 178 244 84 224 208 219 106 280 83 211 203 215 154 201 271 257 173 192 229 210 242 244 214 176 266 188 116 236 224 212 152 192 251 94 205 198 271 141 163 132 179 9155 2130.3200000000 139 9155 42 38 2129.7000000000 2130.8800000000 1.1800000000 456 12500 1.0000000000 1 1 2130.3200000000 100.0000000000 38 100 74.1052631578 False False 93 74 78 56 78 67 62 69 89 63 74 70 66 56 83 87 72 97 61 70 68 81 80 74 87 76 86 66 82 75 61 70 55 75 70 90 75 80 9156 2136.8000000000 139 9156 48 48 2136.1800000000 2137.4700000000 1.2900000000 457 1665 35.0000000000 1 1 2136.8000000000 100.0000000000 48 100 2915.3750000000 False False 3265 1824 2934 3179 2994 3299 3153 2763 2923 2734 2911 3086 2682 2898 3324 2285 2850 2931 2887 2489 3126 2749 3187 2323 3177 2671 2777 2568 2845 2766 3084 3237 2876 3283 3230 3121 3185 2959 2948 2349 2335 2947 3341 2914 3323 3188 3086 2932 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 9157 2200.0000000000 139 9157 55 55 2199.6200000000 2200.2700000000 0.6500000000 475 2785 0.9333333333 28 45 2200.0000000000 476.0588366656 55 100 2696.1818181818 False False 2893 2412 2810 3168 2328 2797 2725 1750 2764 2172 2461 2875 1699 2979 2282 2987 2992 2571 2748 2867 2739 2878 2854 2882 2998 2961 3195 3359 2986 2440 2155 3342 2851 2812 2498 2960 3050 3030 2823 2864 2768 3173 2684 2568 2505 2172 2070 2133 2643 2604 2725 2509 2946 2607 2226 9158 2242.6800000000 139 9158 74 53 2240.3000000000 2244.1100000000 3.8100000000 483 13779 1.0000000000 1 1 2242.6800000000 100.0000000000 53 100 140.0566037735 False False 145 256 112 139 85 137 202 141 55 141 229 80 133 87 103 122 96 157 211 79 158 110 197 138 190 156 211 143 116 154 183 91 95 146 144 117 186 128 165 167 60 158 177 211 78 112 158 117 110 139 200 100 98 9159 2278.2100000000 139 9159 49 49 2277.5000000000 2278.8300000000 1.3300000000 492 1503 71.0000000000 1 1 2278.2100000000 100.0000000000 49 100 2048.5918367346 False False 1842 1906 2175 2137 2342 2112 1925 2191 2015 2234 2106 2168 2138 2140 1985 2224 2292 2054 2182 2233 1967 2177 2133 2239 2009 2451 2245 2297 2061 1500 2317 1706 1955 2016 2278 2275 2203 2186 1696 2643 1505 82 2289 2082 1500 2330 1819 1914 2105 9160 2283.7800000000 139 9160 48 48 2282.7700000000 2284.6000000000 1.8300000000 493 2496 7.0000000000 1 1 2283.7800000000 100.0000000000 48 100 228.9375000000 False False 189 353 231 190 238 260 284 230 73 211 242 253 276 207 237 305 240 308 247 338 182 295 212 339 191 264 219 221 210 58 216 164 185 213 242 243 225 223 169 274 105 272 276 155 261 247 173 243 9161 2326.5400000000 139 9161 11 10 2326.2200000000 2326.9400000000 0.7200000000 505 34 7.0000000000 1 1 2326.5400000000 100.0000000000 10 100 81.8000000000 False False 54 93 128 71 68 94 74 55 93 88 9162 2616.6100000000 139 9162 47 47 2615.9800000000 2617.0900000000 1.1100000000 569 1135 17.0000000000 1 2 2616.6200000000 467.7512490776 47 100 7191.5319148936 False False 7674 7181 7699 6485 7005 6107 6697 7183 7375 8417 6415 7424 7282 7001 8690 7227 7780 7116 7173 7504 7913 7484 7730 6925 6474 6863 6631 7214 7839 7343 6421 7848 8506 7387 6223 7178 6250 7047 7706 6783 6656 6181 7780 7296 6268 8356 6265 9163 2620.1200000000 139 9163 26 25 2619.1700000000 2620.8100000000 1.6400000000 569 1273 7.0000000000 1 1 2620.1200000000 100.0000000000 25 100 3754.6000000000 False False 736 4942 2918 1023 6495 4537 3825 2922 6748 634 6024 4875 2277 5164 1585 6901 3950 928 5045 5454 1248 2438 5128 6790 1278 9164 2621.6600000000 139 9164 18 18 2621.3400000000 2622.5800000000 1.2400000000 569 1110 0.8181818181 20 44 2621.6300000000 493.1063813245 18 100 5361.8333333333 False False 2413 5589 5818 5919 6249 127 5819 5945 6548 6817 6037 4331 5757 5836 5819 6079 5749 5661 9165 2657.1400000000 139 9165 57 46 2656.6100000000 2658.3100000000 1.7000000000 580 3426 2.3333333333 3 3 2657.1400000000 100.0000000000 46 100 120.2608695652 False False 150 198 150 104 130 132 133 135 69 99 138 111 126 89 130 92 167 149 104 174 86 118 91 128 91 150 110 149 82 136 163 128 117 91 70 143 123 80 88 97 102 132 191 110 105 71 9166 2719.7300000000 139 9166 61 48 2718.6600000000 2720.7100000000 2.0500000000 598 972 0.3571428571 6 14 2719.9000000000 250.3507650142 48 100 127.0833333333 False False 116 207 79 130 150 147 161 158 144 84 160 133 120 112 76 215 87 134 139 137 83 144 137 130 204 112 133 135 122 116 104 67 87 92 142 159 151 118 82 185 68 153 106 63 155 112 99 152 9167 2731.0600000000 139 9167 20 16 2730.4200000000 2731.7800000000 1.3600000000 600 5177 1.0000000000 1 1 2731.0600000000 100.0000000000 16 100 73.1250000000 False False 86 57 76 76 53 90 107 68 80 79 57 58 58 82 56 87 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- Alkane M000563 101 n- C28H58 InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 630-02-4 ChEBI:32943 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- A280001 101 C28H58 630-02-4 True False False 1 9168 2800.0000000000 139 9168 55 55 2799.6400000000 2800.5600000000 0.9200000000 617 4134 0.8214285714 22 28 2800.0000000000 170.1032766989 55 100 1723.2181818181 False False 1996 1527 1955 1742 1426 2030 1564 1047 1902 1953 1735 1635 1004 1938 1495 1838 1976 1547 2050 1474 1459 1867 1955 1646 1945 2055 1817 2145 2079 1668 1407 2009 1811 1692 1584 1679 1881 1823 1982 1619 2024 1966 2051 1556 1387 1870 1235 1068 1431 1512 1532 1982 1957 1863 1386 9169 3071.7200000000 139 9169 7 7 3071.1800000000 3071.9100000000 0.7300000000 670 8344 1.0000000000 1 1 3071.7200000000 100.0000000000 7 100 64.1428571428 False False 66 61 74 69 54 65 60 9170 3200.0000000000 139 9170 57 55 3199.4600000000 3200.8300000000 1.3700000000 712 5155 2.0000000000 2 4 3200.0000000000 112.3614019004 55 100 578.5454545454 False False 585 288 938 606 364 831 368 198 865 943 398 324 214 713 284 546 692 367 814 448 337 788 868 425 1010 649 597 654 893 394 382 749 618 321 416 663 730 654 1128 399 706 605 1112 476 318 738 253 228 322 363 286 1007 857 783 305 9171 3323.8600000000 139 9171 57 42 3322.4500000000 3324.9200000000 2.4700000000 754 2903 0.1025641025 14 39 3323.7000000000 229.0551615843 42 100 122.7142857142 False False 109 189 159 85 98 141 108 208 72 93 110 147 95 209 87 169 149 134 235 78 124 92 81 116 117 57 92 126 75 107 75 144 132 242 86 104 89 75 217 125 143 60 9172 3600.0000000000 139 9172 67 43 3597.9100000000 3601.7800000000 3.8700000000 805 15143 1.0000000000 1 1 3600.0000000000 100.0000000000 43 100 96.7209302325 False False 61 54 91 102 95 102 129 110 61 82 87 118 91 114 99 81 103 112 54 102 105 88 79 84 72 89 79 99 106 78 137 70 86 124 226 75 136 130 104 77 105 107 55 9173 959.6400000000 140 9173 13 13 959.3900000000 960.0200000000 0.6300000000 3 13837 1.0000000000 1 1 959.6400000000 100.0000000000 13 100 145.0769230769 False False 128 544 69 353 63 73 119 173 56 66 63 119 60 9174 965.5400000000 140 9174 68 46 964.5000000000 966.1600000000 1.6600000000 7 7527 1.0000000000 1 1 965.5400000000 100.0000000000 46 100 85.5652173913 False False 84 66 115 74 91 79 97 74 68 72 81 120 86 57 89 87 103 65 124 88 87 88 91 75 72 68 86 90 122 95 90 81 71 71 76 74 70 94 95 58 101 96 89 62 114 100 9175 974.9100000000 140 9175 63 55 974.2300000000 975.7100000000 1.4800000000 9 5961 1.0000000000 1 1 974.9100000000 100.0000000000 55 100 254.0363636363 False False 276 255 175 292 297 150 193 229 288 286 256 321 372 258 257 248 200 293 232 239 358 258 266 291 249 301 257 268 318 190 229 280 293 248 372 200 238 114 260 213 282 313 282 179 296 182 213 136 228 222 272 334 272 189 252 9176 980.1000000000 140 9176 50 49 979.0400000000 981.6800000000 2.6400000000 9 7680 1.0000000000 1 1 980.1000000000 100.0000000000 49 100 882.0204081632 False False 1152 740 1058 1116 872 511 773 863 833 790 967 1072 861 968 688 894 953 1083 1077 939 974 906 1087 915 977 916 762 943 905 780 1155 999 888 752 911 671 995 956 1129 793 857 731 786 216 443 1071 929 820 742 9177 990.7400000000 140 9177 18 15 989.8000000000 991.3900000000 1.5900000000 12 11574 1.0000000000 1 1 990.7400000000 100.0000000000 15 100 67.6000000000 False False 78 61 64 78 64 61 76 51 58 71 86 59 65 63 79 9178 996.5300000000 140 9178 63 51 995.2700000000 998.8500000000 3.5800000000 16 10558 1.0000000000 1 1 996.5300000000 100.0000000000 51 100 252.7058823529 False False 266 60 364 243 148 57 301 379 81 257 310 266 222 290 113 292 374 69 231 346 372 168 310 330 271 243 266 225 124 341 354 285 257 172 194 131 339 276 348 387 384 280 194 311 108 221 120 389 337 380 102 9179 1000.1700000000 140 9179 25 25 999.8300000000 1000.5800000000 0.7500000000 17 14260 1.0000000000 1 1 1000.1700000000 100.0000000000 25 100 104.9200000000 False False 67 345 109 137 117 179 79 85 115 81 108 71 65 82 84 83 73 67 62 71 137 120 118 80 88 9180 1030.5200000000 140 9180 56 52 1030.1000000000 1031.4700000000 1.3700000000 29 1783 0.5833333333 3 12 1030.4400000000 125.5215324818 52 100 154.6346153846 False False 174 205 60 216 163 58 93 237 90 146 201 198 187 251 231 135 167 90 110 296 98 99 162 61 236 222 257 57 202 154 235 156 218 106 73 176 80 141 146 143 64 102 209 225 204 131 83 253 66 130 73 171 9181 1131.6000000000 140 9181 9 8 1131.3400000000 1131.8400000000 0.5000000000 70 1865 0.7500000000 4 4 1131.5100000000 100.0000000000 8 100 81.2500000000 False False 166 59 62 70 81 65 90 57 9182 1152.8600000000 140 9182 58 52 1151.9200000000 1153.8200000000 1.9000000000 74 5130 1.0000000000 1 1 1152.8600000000 100.0000000000 52 100 121.3461538461 False False 125 122 125 97 128 86 61 121 165 94 122 97 87 119 124 99 163 68 109 149 132 96 144 155 118 166 168 75 79 151 151 128 111 107 108 124 176 105 124 144 125 124 82 198 96 99 82 125 175 142 170 69 9183 1162.3300000000 140 9183 55 55 1162.0700000000 1162.6300000000 0.5600000000 78 4721 2.0000000000 1 1 1162.3300000000 100.0000000000 55 100 478.6545454545 False False 320 425 223 431 454 363 311 544 422 242 563 1015 416 342 424 414 292 433 1047 340 395 363 395 464 372 889 391 519 403 427 375 488 357 607 506 409 316 728 561 553 382 554 432 841 492 389 928 507 297 282 453 382 407 960 481 9184 1167.1000000000 140 9184 41 41 1166.1900000000 1168.6800000000 2.4900000000 80 7939 1.0000000000 5 7 1167.0300000000 186.9347191230 41 100 943.3414634146 False False 941 1066 824 920 991 931 949 934 758 1021 1096 974 966 1015 1014 787 1030 791 1014 966 1064 851 927 860 996 897 1033 869 882 525 862 1051 996 1109 1017 980 1005 904 1181 999 681 9185 1178.6800000000 140 9185 42 39 1177.8900000000 1179.4300000000 1.5400000000 86 3776 1.0000000000 2 3 1178.5200000000 168.3203094549 39 100 607.4358974358 False False 1091 612 438 488 206 376 850 90 441 225 290 100 655 1385 1536 959 2151 1248 81 760 549 920 92 1206 133 637 380 768 192 733 240 999 856 220 215 856 442 100 170 9186 1182.7800000000 140 9186 56 55 1182.3800000000 1183.3200000000 0.9400000000 88 11084 1.0000000000 1 1 1182.7800000000 100.0000000000 55 100 252.4181818181 False False 270 87 231 304 214 286 208 198 271 274 272 258 268 262 272 286 227 254 293 187 299 276 233 225 269 232 260 332 287 212 188 279 260 282 208 274 268 247 285 257 301 284 270 288 252 252 245 289 170 212 181 272 288 253 231 9187 1188.0200000000 140 9187 60 46 1187.2900000000 1188.7300000000 1.4400000000 89 14756 1.0000000000 1 1 1188.0200000000 100.0000000000 46 100 131.0869565217 False False 194 134 96 110 99 153 158 128 72 104 176 80 161 115 74 58 80 190 208 133 198 204 93 194 107 142 97 169 114 162 116 213 51 84 215 123 187 61 138 118 82 99 190 192 71 87 9188 1195.3300000000 140 9188 15 13 1194.8900000000 1196.0300000000 1.1400000000 91 9252 1.0000000000 2 2 1195.2700000000 100.0000000000 13 100 79.0000000000 False False 87 158 67 62 73 107 71 58 69 74 55 86 60 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane Alkane M000424 101 n- C12H26 InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 112-40-3 ChEBI:28817 C08374 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane A120001 101 C12H26 112-40-3 True False False 1 9189 1200.0400000000 140 9189 55 55 1199.8300000000 1200.2200000000 0.3900000000 93 4641 0.9375000000 13 16 1200.0000000000 469.3237365700 55 100 1514.8909090909 False False 1671 1654 1500 1750 1520 1386 1312 1268 1657 1468 1429 1515 1245 1578 1323 1612 1294 1498 1773 1188 1579 1665 1630 1578 1736 1614 1829 1584 1706 1459 1396 1641 1771 1431 1511 1602 1594 1343 1478 1517 1689 1640 1763 1543 1563 1362 1374 1419 1109 1129 1546 1539 1542 1556 1240 9190 1222.5300000000 140 9190 23 16 1222.1700000000 1222.9400000000 0.7700000000 103 5785 1.0000000000 3 3 1222.5900000000 100.0000000000 16 100 79.2500000000 False False 56 56 69 77 101 79 58 59 117 78 86 57 116 97 63 99 9191 1240.8000000000 140 9191 12 10 1239.9400000000 1241.1000000000 1.1600000000 110 10000 1.0000000000 1 1 1240.8000000000 100.0000000000 10 100 120.1000000000 False False 130 103 74 142 67 61 283 164 82 95 9192 1246.7600000000 140 9192 55 55 1246.3000000000 1247.5100000000 1.2100000000 113 8909 1.0000000000 1 1 1246.7600000000 100.0000000000 55 100 962.7272727272 False False 881 836 858 887 815 1052 850 643 1070 2155 897 799 552 899 911 975 841 605 1374 756 963 925 1018 778 1182 1039 1085 1067 1212 620 714 870 995 615 850 1199 1064 1125 1429 635 919 866 1246 559 761 2228 832 795 834 725 926 1336 1015 1126 741 9193 1253.0900000000 140 9193 31 25 1252.6600000000 1253.5900000000 0.9300000000 114 8531 1.0000000000 1 2 1253.1500000000 134.4874831914 25 100 75.5200000000 False False 104 85 73 81 73 52 63 66 72 76 63 88 56 80 60 58 102 86 80 82 65 72 64 77 110 9194 1259.3600000000 140 9194 69 54 1258.8400000000 1260.1600000000 1.3200000000 118 14246 1.0000000000 1 1 1259.3600000000 100.0000000000 54 100 83.7037037037 False False 69 108 79 82 81 94 73 75 109 75 92 83 71 62 105 91 80 104 97 85 80 77 89 96 93 75 91 94 105 66 62 92 106 83 63 76 108 76 98 74 88 78 80 66 73 70 70 75 100 99 75 78 72 77 9195 1262.8200000000 140 9195 8 7 1262.5700000000 1263.4300000000 0.8600000000 118 3859 2.0000000000 1 1 1262.8200000000 100.0000000000 7 100 72.1428571428 False False 56 115 66 64 70 56 78 7c6a2ded-5e15-4dfb-bf48-f9d231169779 Piperidine-2-carboxylic acid Acid (N-heterocycle) M000528 101 (S)- C6H11NO2 InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 3105-95-1 ChEBI:30913 C00408 81bd4d37-ca97-4111-978a-375494f74699 Piperidine-2-carboxylic acid (1TMS) A127012 101 C9H19NO2Si True False False 1 9196 1272.1400000000 140 9196 41 41 1271.6600000000 1272.6300000000 0.9700000000 121 6486 0.6250000000 7 8 1272.1600000000 119.5585617840 41 100 221.0243902439 False False 99 256 209 179 160 258 286 125 205 157 192 108 335 53 312 517 313 384 325 132 137 296 341 142 290 193 173 321 218 329 192 247 156 315 255 116 139 181 193 124 99 9197 1290.1200000000 140 9197 24 24 1289.3600000000 1290.7800000000 1.4200000000 128 4270 1.0000000000 1 2 1290.0100000000 100.0000000000 24 100 79.5833333333 False False 122 60 98 67 59 104 77 57 74 69 107 70 61 76 99 105 87 83 69 96 62 57 77 74 9198 1296.2500000000 140 9198 51 48 1295.4000000000 1296.8600000000 1.4600000000 130 9465 1.0000000000 1 1 1296.2500000000 100.0000000000 48 100 2815.5000000000 False False 2522 2515 9718 1452 1320 4538 8840 2218 1152 101 2798 1120 9542 397 113 7549 3389 4425 2201 6936 109 2285 508 1901 1179 6527 473 2287 462 1792 3674 6713 761 448 540 2283 1089 2968 51 1688 124 8926 9151 2185 1477 560 61 2076 9199 1322.0800000000 140 9199 56 47 1321.5400000000 1322.5100000000 0.9700000000 142 2072 1.0000000000 2 2 1322.0800000000 100.0000000000 47 100 118.6170212765 False False 109 193 64 142 122 126 115 71 69 184 137 132 141 136 152 113 117 107 109 141 147 145 112 114 111 135 82 125 98 117 96 117 58 133 104 134 67 121 131 122 176 153 62 90 140 85 120 9200 1337.2900000000 140 9200 14 14 1336.7300000000 1337.8900000000 1.1600000000 147 12211 1.0000000000 1 1 1337.2900000000 100.0000000000 14 100 67.7142857142 False False 77 59 60 61 73 82 58 52 74 72 61 76 57 86 9201 1347.2800000000 140 9201 48 47 1346.8800000000 1347.7400000000 0.8600000000 153 11036 1.0000000000 1 1 1347.2800000000 100.0000000000 47 100 216.7446808510 False False 189 282 91 287 217 193 126 143 109 274 276 247 250 289 295 215 245 228 115 267 258 324 223 222 210 246 190 257 243 117 113 157 118 316 147 318 175 237 247 194 240 285 102 221 257 200 232 9202 1350.3900000000 140 9202 11 10 1350.0000000000 1350.6500000000 0.6500000000 154 4230 5.0000000000 1 1 1350.3900000000 100.0000000000 10 100 82.0000000000 False False 60 53 67 154 126 59 58 55 102 86 9203 1359.1200000000 140 9203 14 13 1358.9600000000 1359.3100000000 0.3500000000 157 13700 1.0000000000 1 1 1359.1200000000 100.0000000000 13 100 69.7692307692 False False 63 64 75 81 76 71 77 86 70 56 58 67 63 9204 1364.8200000000 140 9204 21 17 1364.0800000000 1365.3600000000 1.2800000000 159 7213 0.1818181818 9 11 1364.7700000000 154.1230396226 17 100 97.7058823529 False False 119 61 207 246 72 79 75 55 66 85 74 65 67 85 125 120 60 9205 1370.5900000000 140 9205 56 46 1370.1000000000 1371.0900000000 0.9900000000 162 5789 1.0000000000 1 1 1370.5900000000 100.0000000000 46 100 125.9130434782 False False 66 143 75 91 151 130 101 127 79 129 140 117 113 112 201 117 121 129 102 148 165 113 156 109 119 147 130 122 105 121 83 141 99 134 147 186 116 98 102 124 118 145 183 174 130 133 9206 1374.0300000000 140 9206 55 55 1373.6600000000 1374.3300000000 0.6700000000 163 5740 0.6666666666 1 3 1374.0600000000 221.5788062519 55 100 388.1636363636 False False 430 525 283 571 344 299 382 219 276 268 370 482 181 441 520 507 538 424 306 554 562 347 318 399 287 475 528 549 265 279 322 408 425 477 355 332 640 391 272 330 365 391 281 407 489 279 283 261 573 445 579 238 297 290 290 9207 1382.9200000000 140 9207 58 45 1382.1700000000 1383.4900000000 1.3200000000 167 8845 1.0000000000 1 1 1382.9200000000 100.0000000000 45 100 98.3777777777 False False 99 167 63 89 105 127 72 67 112 107 93 117 58 95 139 101 101 88 77 81 118 117 91 106 117 96 105 97 86 109 63 116 79 88 105 78 87 88 100 81 108 135 62 134 103 9208 1389.7700000000 140 9208 57 52 1389.1700000000 1390.2600000000 1.0900000000 171 12838 1.0000000000 1 1 1389.7700000000 100.0000000000 52 100 209.4807692307 False False 197 356 147 269 231 209 229 152 57 120 255 270 148 246 309 227 161 257 198 200 211 212 116 266 313 316 175 212 195 229 226 244 196 200 284 240 131 192 171 232 176 217 230 51 162 280 223 201 171 223 172 188 9209 1403.1800000000 140 9209 39 32 1402.5900000000 1403.8800000000 1.2900000000 179 14137 1.0000000000 1 1 1403.1800000000 100.0000000000 32 100 81.6562500000 False False 69 112 79 77 66 69 76 91 56 87 61 145 61 61 138 88 121 80 73 106 66 66 73 79 76 81 94 106 69 56 59 72 9210 1412.3200000000 140 9210 22 17 1411.8300000000 1412.6800000000 0.8500000000 183 12984 1.0000000000 1 1 1412.3200000000 100.0000000000 17 100 81.3529411764 False False 96 101 59 76 87 89 81 73 80 114 60 65 106 82 58 72 84 9211 1418.4400000000 140 9211 67 45 1417.7500000000 1419.1400000000 1.3900000000 187 6373 1.0000000000 1 1 1418.4400000000 100.0000000000 45 100 80.3555555555 False False 80 86 78 82 85 90 104 92 75 102 66 89 94 71 83 68 66 87 67 91 54 56 78 85 93 98 62 69 75 65 71 67 87 69 87 68 75 96 77 76 97 109 84 75 87 9212 1428.6000000000 140 9212 26 24 1428.1400000000 1429.2500000000 1.1100000000 192 4431 1.0000000000 1 1 1428.6000000000 100.0000000000 24 100 65.3333333333 False False 52 65 73 72 51 54 66 56 91 70 52 78 60 54 55 82 67 76 70 63 59 69 69 64 9213 1441.8300000000 140 9213 8 8 1441.5200000000 1442.4700000000 0.9500000000 196 9354 1.0000000000 1 1 1441.8300000000 100.0000000000 8 100 62.1250000000 False False 63 57 60 54 56 80 58 69 9214 1447.2600000000 140 9214 42 29 1446.6700000000 1447.9700000000 1.3000000000 198 8076 1.0000000000 1 1 1447.2600000000 100.0000000000 29 100 73.6896551724 False False 81 77 62 81 71 62 92 63 62 75 90 81 80 60 81 71 68 67 97 83 76 68 81 66 65 67 64 70 76 9215 1455.3800000000 140 9215 59 54 1454.9500000000 1455.7100000000 0.7600000000 202 4796 2.0000000000 1 2 1455.4200000000 101.6239928332 54 100 157.3148148148 False False 139 191 205 164 147 195 189 108 177 90 174 92 144 174 156 143 207 142 81 181 169 179 161 182 146 107 178 167 182 143 186 164 188 103 159 168 197 199 162 118 151 192 162 165 107 111 146 164 202 189 185 175 57 132 9216 1462.9400000000 140 9216 48 48 1462.4800000000 1463.4700000000 0.9900000000 206 1040 5.5000000000 2 2 1462.9600000000 100.0000000000 48 100 214.1250000000 False False 112 304 185 156 238 234 261 261 179 278 267 197 233 217 218 328 197 243 300 336 228 353 196 164 216 245 157 173 184 154 195 93 195 133 165 213 191 198 224 353 138 237 225 134 278 163 147 182 9217 1470.1100000000 140 9217 13 11 1469.4700000000 1470.8300000000 1.3600000000 210 10772 1.0000000000 1 1 1470.1100000000 100.0000000000 11 100 67.3636363636 False False 64 61 68 82 64 90 65 68 56 72 51 9218 1476.0000000000 140 9218 34 29 1475.5000000000 1476.5900000000 1.0900000000 211 615 0.8000000000 13 15 1475.8300000000 231.6485547581 29 100 111.5172413793 False False 64 63 72 68 254 68 88 254 61 66 266 59 109 76 69 78 59 75 233 89 66 83 246 63 169 74 69 222 71 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- Alkane M000535 101 n- C15H32 InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3 629-62-9 ChEBI:28897 C08388 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- A150001 101 C15H32 629-62-9 True False False 1 9219 1500.0000000000 140 9219 55 55 1499.7800000000 1500.1200000000 0.3400000000 221 4644 0.9545454545 13 22 1500.0000000000 955.1306028272 55 100 4046.7454545454 False False 4196 4264 4325 4430 3800 4406 3824 2973 4105 3369 3770 4443 2562 4417 3482 4446 4209 4023 5018 4308 3707 4229 4061 3861 4223 4898 4516 4271 4515 3617 3679 4147 4277 4005 3744 4285 4403 4227 4154 3901 4423 4263 4261 4091 4172 3061 3835 3177 3949 4239 3827 4227 4305 4184 3467 9220 1507.4300000000 140 9220 51 35 1506.8200000000 1508.4700000000 1.6500000000 226 6897 1.0000000000 1 1 1507.4300000000 100.0000000000 35 100 105.8000000000 False False 61 111 66 60 65 84 122 187 79 56 66 187 92 57 129 119 66 73 81 90 121 201 108 94 62 95 76 222 69 184 114 103 123 184 96 9221 1515.9000000000 140 9221 40 40 1515.5200000000 1516.1400000000 0.6200000000 229 5397 1.0000000000 1 2 1515.8400000000 109.0732403994 40 100 469.8000000000 False False 94 310 1020 258 269 523 797 510 167 479 177 1116 116 1983 262 676 444 940 499 189 490 388 670 171 611 180 447 292 223 189 562 196 615 284 824 963 156 236 299 167 2027729e-091c-4f23-87aa-2d40d8a5c67c Pyroglutamic acid Lactam M000037 101 DL- C5H7NO3 InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) 149-87-1 ChEBI:16010 C01879 pyroglutamate 4f0fa9b6-514f-4ff4-98cc-0009bc08eb80 Pyroglutamic acid (2TMS) A153002 101 C11H23NO3Si2 213608-51-6 True False False 1 9222 1521.8600000000 140 9222 55 55 1521.4400000000 1522.1700000000 0.7300000000 232 4845 0.8750000000 6 8 1521.8500000000 216.6550990812 55 100 1313.6727272727 False False 656 1063 1038 1929 1311 1483 1274 243 1191 189 1613 2008 146 1387 292 1379 1396 1909 2658 1707 267 509 527 1040 1005 2281 1201 2104 1176 1377 1212 1864 726 1523 676 1650 829 2555 1933 1719 1235 1672 1148 2066 1363 669 1875 324 1705 1617 806 1304 1800 2220 1402 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate 0929c255-892a-4196-b906-54a5d809fa72 Glutamic acid (2TMS) A154002 101 C11H25NO4Si2 True False False 1 9223 1527.6800000000 140 9223 48 48 1527.1200000000 1528.1900000000 1.0700000000 234 4162 0.6896551724 6 29 1527.6400000000 1414.3419935654 48 100 5407.0625000000 False False 2948 5234 1747 8021 6480 4564 2418 4438 6507 9773 4458 5029 1279 8580 12091 1753 2669 3779 4576 3061 9093 5906 8248 5504 5534 3136 7498 3836 8010 2793 5762 2039 2940 7913 8995 4313 7542 3467 10881 6869 5252 2661 2227 2760 4916 6351 11185 4503 9224 1546.1400000000 140 9224 41 32 1545.5400000000 1547.2500000000 1.7100000000 245 12554 1.0000000000 1 1 1546.1400000000 100.0000000000 32 100 110.5625000000 False False 91 80 64 61 66 239 52 86 86 112 163 79 205 72 65 67 155 57 127 268 176 145 64 59 172 60 159 81 76 124 163 64 6b320447-9ec0-4050-822b-12c01e28b22e NA A157007 101 True False False 1 9225 1561.6600000000 140 9225 51 49 1561.3800000000 1562.1300000000 0.7500000000 253 7683 0.6666666666 1 3 1561.6400000000 199.9303398831 49 100 537.8163265306 False False 635 1165 1044 595 650 364 606 651 335 162 534 79 409 449 379 98 1011 708 679 876 651 160 689 372 729 594 755 326 727 406 994 411 627 76 343 461 595 416 716 129 804 144 770 629 1034 535 308 128 395 9226 1570.2800000000 140 9226 26 23 1569.9100000000 1570.9400000000 1.0300000000 256 58 0.4000000000 6 15 1570.4500000000 179.1537993574 23 100 86.8695652173 False False 66 71 75 81 55 75 91 123 158 113 77 103 60 88 78 130 90 67 103 89 79 63 63 9227 1583.5300000000 140 9227 35 34 1582.7600000000 1583.9200000000 1.1600000000 262 2556 0.6764705882 25 34 1583.4800000000 379.9916163839 34 100 684.7647058823 False False 772 1565 71 695 1042 1103 71 240 181 410 980 1181 1793 1148 871 136 1108 1362 134 222 799 292 1200 129 214 349 644 374 1399 760 58 1259 604 116 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 9228 1612.2300000000 140 9228 48 48 1611.8500000000 1612.5700000000 0.7200000000 276 342 0.8461538461 12 52 1612.2600000000 1127.0093965747 48 100 2960.2500000000 False False 643 1773 3600 2297 1477 3840 4434 2860 2122 2153 4024 3141 6669 2223 2040 6850 1881 1632 1321 3697 4395 1897 3402 3173 1989 3012 3797 1908 1470 964 3672 1157 8955 3604 1674 2915 2607 2769 1478 1832 3337 6033 5212 837 2578 4441 2064 2243 9229 1645.0700000000 140 9229 15 10 1644.6400000000 1645.6100000000 0.9700000000 289 840 0.4545454545 9 11 1644.8500000000 100.0000000000 10 100 72.6000000000 False False 66 91 64 81 56 62 68 63 110 65 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 9230 1665.0700000000 140 9230 51 47 1664.4900000000 1665.4100000000 0.9200000000 296 2415 0.8000000000 58 60 1665.0100000000 126.8187656940 47 100 332.2340425531 False False 85 170 678 366 298 469 294 255 272 332 341 278 460 331 425 500 171 233 186 306 441 216 505 541 250 301 469 132 193 88 521 91 671 451 288 353 322 288 254 262 331 486 371 282 509 355 194 9231 1705.0300000000 140 9231 57 46 1704.4900000000 1705.4200000000 0.9300000000 318 11195 1.0000000000 2 2 1705.0100000000 100.0000000000 46 100 140.0869565217 False False 201 87 133 141 110 126 149 189 177 141 177 158 116 104 112 113 137 161 351 89 91 141 212 146 111 155 179 137 92 195 164 97 249 91 111 116 154 68 118 88 115 111 151 147 131 102 9232 1716.0100000000 140 9232 14 11 1715.4300000000 1716.3600000000 0.9300000000 322 10649 1.0000000000 1 1 1716.0100000000 100.0000000000 11 100 70.0000000000 False False 87 93 64 84 57 59 69 71 60 66 60 9233 1720.5000000000 140 9233 51 46 1719.9900000000 1720.8700000000 0.8800000000 324 3114 2.1666666666 2 6 1720.4600000000 303.5330325467 46 100 203.0652173913 False False 201 137 252 171 258 191 241 322 169 278 268 168 175 111 117 219 216 215 466 100 158 152 389 282 153 243 376 163 255 229 196 56 228 129 219 202 248 91 172 108 135 173 240 178 114 177 9234 1737.3200000000 140 9234 11 9 1737.1800000000 1737.8100000000 0.6300000000 331 13426 1.0000000000 1 1 1737.3200000000 100.0000000000 9 100 150.4444444444 False False 70 53 65 832 55 68 67 67 77 741d97d6-e08f-45a8-a2a4-35e151fe3efa NA A175008 101 True False False 1 9235 1745.5900000000 140 9235 48 48 1745.2100000000 1745.9100000000 0.7000000000 333 2226 0.5555555555 15 18 1745.4700000000 125.9633117792 48 100 404.8333333333 False False 489 275 469 340 425 429 500 603 436 149 512 499 389 335 291 302 453 433 432 1004 204 307 317 755 545 321 377 535 312 452 503 410 263 582 342 344 376 428 301 352 315 261 404 138 446 403 331 343 9236 1756.6400000000 140 9236 49 35 1756.1400000000 1757.2300000000 1.0900000000 337 9533 1.0000000000 1 1 1756.6400000000 100.0000000000 35 100 81.2285714285 False False 65 111 65 66 83 81 66 101 106 73 79 84 99 93 95 57 69 95 67 74 68 114 71 59 108 73 87 77 73 82 78 103 62 89 70 9237 1765.4600000000 140 9237 52 48 1764.9800000000 1766.3200000000 1.3400000000 339 3702 0.8000000000 4 5 1765.4100000000 105.8462027268 48 100 229.7083333333 False False 76 140 147 300 157 319 151 181 246 267 244 223 241 186 601 166 115 67 123 182 468 98 363 308 180 144 397 96 161 87 404 86 416 382 251 204 377 164 276 151 234 230 166 69 190 432 408 152 9238 1774.8400000000 140 9238 56 44 1773.8100000000 1775.7000000000 1.8900000000 340 6938 1.0000000000 1 1 1774.8400000000 100.0000000000 44 100 125.0681818181 False False 165 65 185 128 133 147 154 204 103 97 134 150 91 106 67 173 151 67 105 61 85 206 170 126 146 174 104 134 130 182 59 139 121 119 92 168 76 146 71 75 101 168 117 108 9239 1789.6400000000 140 9239 59 40 1788.5500000000 1790.2500000000 1.7000000000 345 13753 1.0000000000 1 1 1789.6400000000 100.0000000000 40 100 99.6750000000 False False 94 116 76 75 99 111 96 64 61 99 85 104 172 67 86 110 129 70 105 62 108 89 92 78 129 111 166 70 94 110 83 113 104 162 68 74 120 96 122 117 9240 1793.0500000000 140 9240 13 10 1792.6300000000 1793.6700000000 1.0400000000 346 14899 1.0000000000 1 1 1793.0500000000 100.0000000000 10 100 72.9000000000 False False 100 54 56 74 78 53 92 106 58 58 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- Alkane M000539 101 n- C18H38 InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 593-45-3 ChEBI:32926 C19641 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- A180008 101 C18H38 593-45-3 True False False 1 9241 1800.0000000000 140 9241 55 55 1799.8200000000 1800.1300000000 0.3100000000 347 5030 1.0000000000 14 23 1800.0000000000 425.9646117419 55 100 5747.4545454545 False False 6182 6403 5604 6359 5221 5901 5975 4214 6293 5400 4981 5462 4046 5976 5523 6112 6418 5494 6011 6424 5920 6098 5897 5822 5996 6001 6436 6317 6067 5209 5060 6186 6459 5964 5395 5826 6569 5846 6066 5598 6337 6272 6074 5256 5995 4902 4584 4471 5825 6083 5996 5652 5832 5458 4642 9242 1803.4900000000 140 9242 8 8 1803.0900000000 1803.8200000000 0.7300000000 347 12636 1.0000000000 1 1 1803.4900000000 100.0000000000 8 100 168.7500000000 False False 68 175 136 291 355 84 122 119 9243 1811.6200000000 140 9243 47 47 1811.2800000000 1812.5700000000 1.2900000000 348 228 35.6666666666 3 3 1811.6200000000 100.0000000000 47 100 806.3829787234 False False 814 750 772 685 705 700 760 691 916 1031 754 687 751 743 1328 753 770 705 730 749 729 967 714 711 679 781 735 883 740 703 813 1133 887 823 750 825 804 1139 768 926 685 765 744 735 889 965 813 9244 1815.7300000000 140 9244 31 30 1814.9900000000 1816.8200000000 1.8300000000 348 10175 1.0000000000 1 1 1815.7300000000 100.0000000000 30 100 588.7666666666 False False 618 180 1190 162 635 251 594 842 522 89 617 444 835 701 644 771 705 632 549 727 732 601 599 612 634 551 461 594 701 470 9245 1839.5400000000 140 9245 48 47 1839.1100000000 1840.1200000000 1.0100000000 358 1925 4.0000000000 1 2 1839.6600000000 109.7695902654 47 100 306.2127659574 False False 233 325 265 296 363 352 322 168 221 530 313 383 333 302 369 331 270 354 265 243 353 383 474 231 322 344 370 269 323 333 186 230 242 254 343 375 273 181 320 211 388 424 97 399 351 193 285 9246 1848.4200000000 140 9246 55 46 1847.7200000000 1848.8600000000 1.1400000000 362 2158 1.2000000000 5 10 1848.4800000000 375.8808787626 46 100 169.1086956521 False False 236 564 257 101 81 113 81 121 72 199 80 149 160 131 119 961 233 109 142 254 123 110 158 111 100 145 208 246 79 209 245 87 90 127 99 79 199 105 135 114 109 168 117 146 171 136 9247 1857.5800000000 140 9247 41 35 1856.8700000000 1858.2400000000 1.3700000000 365 2281 0.1923076923 4 26 1857.6600000000 225.9272620681 35 100 127.5714285714 False False 150 325 140 79 89 148 58 89 101 125 103 639 103 104 198 75 75 80 93 111 111 130 183 72 102 55 163 107 97 86 105 58 113 115 83 9248 1874.7800000000 140 9248 44 42 1874.0400000000 1875.6900000000 1.6500000000 372 750 5.0000000000 1 1 1874.7800000000 100.0000000000 42 100 129.4761904761 False False 168 358 192 71 118 59 126 88 57 88 78 96 104 572 354 81 77 169 106 153 62 81 102 290 156 69 136 127 70 91 83 75 128 90 69 115 67 148 72 68 117 107 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane Alkane M000543 101 n- C19H40 InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 ChEBI:32927 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane A190001 101 C19H40 True False False 1 9249 1900.0000000000 140 9249 55 55 1899.7300000000 1900.2200000000 0.4900000000 382 5279 1.0000000000 17 34 1900.0000000000 445.6868137932 55 100 6247.9454545454 False False 6625 6837 6407 7298 5713 6323 5752 4416 6515 5595 5855 6192 3839 6972 5622 6723 6859 6337 6559 6464 6357 6913 6811 6476 6465 6692 6991 7183 6586 5191 5535 7014 6542 6721 6154 6181 7247 6220 6229 6080 6803 6503 6617 6178 6267 5609 5532 4688 6371 6310 6488 6157 6627 5972 5024 9250 1908.1300000000 140 9250 54 39 1907.2500000000 1908.7200000000 1.4700000000 385 8135 1.0000000000 2 2 1908.1700000000 101.6879512087 39 100 132.2051282051 False False 236 536 385 86 84 73 65 144 66 88 112 108 99 87 615 113 85 72 95 61 76 77 58 92 64 111 82 305 101 115 102 79 73 94 82 204 72 89 70 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 9251 1916.3400000000 140 9251 13 13 1916.1200000000 1916.6600000000 0.5400000000 387 2723 0.2093023255 44 86 1916.2800000000 262.1711315726 13 100 247.0000000000 False False 360 829 183 101 284 107 127 92 313 380 112 70 253 9252 1929.8700000000 140 9252 51 48 1929.4200000000 1930.4600000000 1.0400000000 391 3212 2.0000000000 2 4 1929.8300000000 138.6460168565 48 100 327.3958333333 False False 228 392 256 279 349 299 324 241 253 465 374 263 368 425 406 390 237 257 301 505 347 332 367 437 349 346 316 331 377 317 328 201 359 219 442 296 386 222 325 321 336 337 399 86 297 393 276 361 9253 1939.9100000000 140 9253 49 47 1939.0000000000 1940.6700000000 1.6700000000 397 1434 82.0000000000 1 1 1939.9100000000 100.0000000000 47 100 528.6382978723 False False 697 484 444 539 496 733 715 227 138 567 544 738 398 151 849 540 829 865 1048 165 898 242 578 680 909 334 909 407 606 454 645 132 354 409 730 394 804 116 839 97 557 592 520 603 317 106 447 9254 1997.4000000000 140 9254 50 46 1996.9600000000 1997.9000000000 0.9400000000 413 505 6.0000000000 1 1 1997.4000000000 100.0000000000 46 100 146.8478260869 False False 262 382 94 113 120 187 168 105 191 120 95 80 125 154 323 119 124 55 167 245 139 248 114 147 70 192 140 179 127 134 122 103 111 148 99 99 139 174 56 118 180 253 157 120 73 84 9255 2070.8200000000 140 9255 48 48 2070.4400000000 2071.2600000000 0.8200000000 438 2804 0.8369565217 49 92 2070.8100000000 309.1759710022 48 100 701.3333333333 False False 643 1259 728 790 762 656 819 750 557 685 775 673 879 751 530 885 642 803 825 984 519 830 737 870 697 748 751 788 714 528 709 664 453 606 639 643 649 693 510 854 325 601 718 638 723 575 419 667 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 9256 2078.5200000000 140 9256 48 48 2077.8000000000 2079.1000000000 1.3000000000 441 3994 0.8066298342 162 181 2078.5000000000 198.0840318495 48 100 743.2500000000 False False 411 856 387 735 715 744 1001 818 715 683 686 802 943 804 634 1029 423 969 976 901 604 918 651 889 979 847 675 1199 763 558 686 418 581 677 795 866 813 742 561 1012 460 864 703 434 735 745 472 797 565ff3af-8afa-4ee9-9fc4-6b119784a5bb Uric acid Purine M000699 101 C5H4N4O3 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 69-93-2 ChEBI:17775 C00366 urate 18c9bf1b-a685-4b88-bab4-8661b23bf501 Uric acid (4TMS) A211006 101 C17H36N4O3Si4 True False False 1 9257 2089.7000000000 140 9257 39 31 2089.0600000000 2090.2900000000 1.2300000000 445 859 0.0952380952 49 63 2089.1400000000 178.0506711317 31 100 82.3870967741 False False 116 234 74 88 76 83 72 63 70 93 79 176 71 62 69 69 67 77 73 70 85 55 66 74 65 82 68 62 85 54 76 9258 2130.2800000000 140 9258 48 48 2129.8800000000 2130.6400000000 0.7600000000 456 2650 0.8958333333 37 48 2130.2300000000 137.6563402481 48 100 375.4375000000 False False 400 410 378 368 363 400 381 373 349 380 402 382 424 353 333 420 434 398 404 481 352 481 393 400 325 367 387 392 401 294 369 402 299 331 379 387 354 388 317 419 274 373 349 324 372 390 314 355 9259 2136.8200000000 140 9259 48 48 2136.2400000000 2137.2200000000 0.9800000000 457 1624 0.9180327868 28 61 2136.8000000000 360.0000783561 48 100 16939.3750000000 False False 17987 10463 16793 18032 17058 18409 18080 16828 17008 17655 17426 18633 17096 17744 18939 14933 16231 17168 16011 14897 18062 15878 17966 15934 16107 15636 16263 17093 16793 16112 17740 18823 16710 18476 17862 18160 18318 18089 17371 14507 12365 17072 16451 17096 19055 17644 17614 16502 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 9260 2200.0000000000 140 9260 55 55 2199.7600000000 2200.2900000000 0.5300000000 475 2785 0.9333333333 19 45 2200.0000000000 1039.2690128190 55 100 5876.3818181818 False False 6125 5692 6111 6364 5509 6061 5992 3754 6243 5181 5424 5946 3655 6566 5115 6664 6586 6000 6233 6227 5730 6452 6266 6138 6098 6358 6506 6411 6391 5196 5238 6980 6913 6189 5167 6362 7088 6004 6403 6059 6320 6494 6141 5424 5632 4677 4676 4291 5707 5685 6329 5423 6151 5877 4977 9261 2216.3400000000 140 9261 58 44 2215.0900000000 2217.3200000000 2.2300000000 477 1364 0.7500000000 2 4 2216.3900000000 151.0969398479 44 100 90.3181818181 False False 67 146 73 76 102 72 103 94 87 94 102 95 114 77 73 129 110 95 95 119 124 80 123 71 93 92 109 73 76 76 77 75 81 87 92 75 73 114 64 82 66 101 60 87 9262 2242.7600000000 140 9262 35 28 2241.9800000000 2243.8500000000 1.8700000000 483 14257 1.0000000000 1 1 2242.7600000000 100.0000000000 28 100 77.8214285714 False False 107 79 65 65 86 78 62 82 75 65 98 73 94 114 75 113 78 88 84 71 63 66 72 64 80 65 66 51 9263 2247.8600000000 140 9263 39 34 2247.1500000000 2248.5200000000 1.3700000000 485 10704 1.0000000000 1 1 2247.8600000000 100.0000000000 34 100 99.8235294117 False False 54 132 78 83 90 69 97 88 127 129 82 81 120 118 112 108 74 87 142 76 117 72 115 105 143 104 73 78 179 125 73 108 76 79 9264 2255.7200000000 140 9264 7 7 2255.4800000000 2256.2200000000 0.7400000000 488 12049 1.0000000000 1 1 2255.7200000000 100.0000000000 7 100 65.1428571428 False False 73 57 72 71 53 55 75 9265 2278.1900000000 140 9265 50 49 2277.4700000000 2278.7100000000 1.2400000000 492 1498 28.3333333333 2 3 2278.1900000000 153.5941758940 49 100 2077.1632653061 False False 1901 2068 2214 2222 2171 2145 2202 2464 2287 2064 2425 2152 2053 2233 1973 2111 2259 2249 2256 2126 1939 2266 2161 2463 2039 2212 2264 2109 2302 1732 2315 1733 1880 2422 2086 2487 2170 2121 1761 1960 1468 68 2167 2183 1614 2255 2075 1939 2015 9266 2283.8900000000 140 9266 45 44 2283.0400000000 2284.8900000000 1.8500000000 493 9477 1.0000000000 1 1 2283.8900000000 100.0000000000 44 100 142.0000000000 False False 145 289 119 172 123 189 92 149 109 158 148 140 81 104 196 70 204 172 197 132 184 101 179 111 176 139 171 153 66 65 115 146 128 171 191 94 131 153 150 117 162 136 110 110 9267 2293.4100000000 140 9267 57 48 2292.5900000000 2294.1500000000 1.5600000000 499 3888 3.0000000000 2 2 2293.4000000000 100.0000000000 48 100 161.7916666666 False False 147 314 167 149 182 139 168 173 128 147 144 173 187 169 108 199 190 201 166 254 94 203 151 190 159 172 161 182 143 87 158 140 101 160 158 160 179 158 140 201 78 177 180 129 145 159 150 146 9268 2616.6300000000 140 9268 47 47 2615.9800000000 2617.1800000000 1.2000000000 569 1120 6.2500000000 7 8 2616.6100000000 100.5644582470 47 100 2246.5531914893 False False 2221 2123 2226 1962 2225 1957 2058 2171 2331 2550 2002 2428 2196 2519 2924 2177 2229 2167 2137 2249 2494 2187 2334 2066 1952 2024 2114 2210 2679 2233 2103 2321 2456 2415 2113 2181 2226 2124 2618 2035 1981 2492 2315 2120 1850 2750 2343 9269 2619.4800000000 140 9269 10 10 2619.0800000000 2619.8200000000 0.7400000000 569 1234 2.0000000000 1 1 2619.4800000000 100.0000000000 10 100 1539.7000000000 False False 379 1658 2367 817 1892 1806 1518 1876 678 2406 9270 2620.5700000000 140 9270 11 11 2620.2000000000 2620.7800000000 0.5800000000 569 14841 1.0000000000 1 1 2620.5700000000 100.0000000000 11 100 947.1818181818 False False 187 1444 186 1422 234 760 704 963 1611 1555 1353 9271 2621.4600000000 140 9271 11 11 2621.3400000000 2621.7100000000 0.3700000000 569 1110 0.8181818181 37 44 2621.6300000000 210.0668868013 11 100 1663.2727272727 False False 1698 1791 1724 1785 1785 858 1659 1771 1912 1661 1652 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- Alkane M000563 101 n- C28H58 InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 630-02-4 ChEBI:32943 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- A280001 101 C28H58 630-02-4 True False False 1 9272 2800.0000000000 140 9272 55 55 2799.7300000000 2800.4300000000 0.7000000000 617 4134 0.8214285714 18 28 2800.0000000000 197.2619620328 55 100 1998.5272727272 False False 2351 1675 2276 2241 1709 2111 1799 1223 2235 2113 1911 1866 1120 2362 1706 2061 2498 1628 2368 1622 1819 2238 2226 1723 2377 2217 2205 2071 2413 1919 1675 2183 2340 1951 1788 2029 2523 2323 2152 1727 2042 2220 2331 1944 1739 2221 1549 1281 1749 1726 1750 2334 2323 2307 1629 9273 3200.0000000000 140 9273 57 55 3199.4600000000 3200.6300000000 1.1700000000 712 5155 2.0000000000 3 4 3200.0000000000 104.8973441372 55 100 545.4181818181 False False 572 347 932 646 363 783 365 142 839 818 394 307 224 616 263 582 639 285 780 413 254 686 894 404 945 650 556 641 867 254 276 597 661 343 385 687 669 611 1048 306 633 691 1008 397 279 822 265 197 310 347 272 925 746 743 319 9274 3600.1000000000 140 9274 41 28 3599.1700000000 3601.5700000000 2.4000000000 805 10144 1.0000000000 1 1 3600.1000000000 100.0000000000 28 100 91.8214285714 False False 77 84 77 97 118 77 68 71 71 104 84 74 125 90 67 92 115 89 74 111 180 78 107 82 84 120 95 60 8ef7219c-682b-48f8-8a33-5852d4de56bd Carbodiimide Imide M000836 101 no CH2N2 InChI=1S/CH2N2/c2-1-3/h2-3H 420-04-2 ChEBI:291091 C01566 23ea8fef-5292-43be-9987-0cf3182afcba Carbodiimide (2TMS) A100005 101 C7H18N2Si2 1000-70-0 True False False 1 9275 959.6900000000 141 9275 55 55 959.4700000000 960.5500000000 1.0800000000 3 4585 1.0000000000 7 8 959.6900000000 187.3893185613 55 100 670.4181818181 False False 1745 3053 6660 449 383 323 317 120 356 209 306 386 131 418 157 378 312 410 414 237 296 4395 477 365 379 408 409 455 582 399 384 385 441 438 1182 413 1762 299 307 416 426 400 373 392 478 214 367 113 249 241 1323 409 349 342 241 9276 1030.4000000000 141 9276 11 11 1029.9300000000 1030.6000000000 0.6700000000 29 12884 1.0000000000 1 1 1030.4000000000 100.0000000000 11 100 63.9090909090 False False 72 66 59 59 80 60 59 59 58 60 71 9277 1162.2700000000 141 9277 44 37 1161.8000000000 1162.8200000000 1.0200000000 78 4723 0.7142857142 6 7 1162.3000000000 163.2267215655 37 100 86.0810810810 False False 64 71 93 60 105 73 73 168 56 59 79 71 82 152 61 54 52 149 59 77 74 88 94 59 61 100 74 81 74 130 71 77 159 105 66 134 80 9278 1167.1600000000 141 9278 22 20 1166.1400000000 1167.9600000000 1.8200000000 80 10480 1.0000000000 1 1 1167.1600000000 100.0000000000 20 100 63.4500000000 False False 65 62 55 59 65 69 55 63 57 58 67 61 91 56 61 56 69 56 76 68 9279 1178.7100000000 141 9279 40 40 1178.1000000000 1179.3900000000 1.2900000000 86 3795 11.5000000000 1 2 1178.5600000000 252.5086801556 40 100 693.2250000000 False False 1215 735 526 618 241 410 967 130 513 297 322 170 793 1650 1698 1134 2386 1451 141 810 660 927 144 1315 209 748 417 878 130 301 897 336 1105 992 271 271 1013 510 149 249 9280 1187.8900000000 141 9280 29 22 1187.3600000000 1188.3200000000 0.9600000000 89 7986 1.0000000000 1 1 1187.8900000000 100.0000000000 22 100 84.7272727272 False False 93 80 88 88 81 79 71 61 90 97 116 85 107 75 57 84 66 100 97 105 62 82 9281 1195.2100000000 141 9281 32 25 1194.3500000000 1195.9600000000 1.6100000000 91 9252 1.0000000000 1 2 1195.2700000000 141.6417162048 25 100 92.0800000000 False False 111 80 227 69 86 72 70 80 79 65 128 154 101 94 67 109 99 69 120 74 63 58 73 85 69 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane Alkane M000424 101 n- C12H26 InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 112-40-3 ChEBI:28817 C08374 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane A120001 101 C12H26 112-40-3 True False False 1 9282 1200.0000000000 141 9282 55 55 1199.8300000000 1200.1700000000 0.3400000000 93 4641 0.9375000000 12 16 1200.0000000000 911.3988242843 55 100 2944.8909090909 False False 3227 3231 2833 3419 2956 2840 2320 2373 3313 2868 2880 2792 2264 3298 2681 3193 2570 2960 3451 2400 3126 3414 3168 2997 3351 3042 3457 3288 3249 2870 2705 3079 3430 2877 2963 2994 3227 2518 3003 2992 3291 3143 3366 2969 3110 2582 2498 2556 2081 2188 3133 3020 3111 2848 2454 9283 1248.9100000000 141 9283 38 36 1248.3500000000 1249.3500000000 1.0000000000 113 6677 1.0000000000 1 1 1248.9100000000 100.0000000000 36 100 128.8333333333 False False 168 157 141 111 90 162 138 112 122 129 150 68 79 64 103 189 169 84 182 72 200 87 141 76 164 113 183 60 123 180 116 172 153 123 92 165 9284 1253.3300000000 141 9284 19 17 1252.8000000000 1253.7500000000 0.9500000000 114 13350 1.0000000000 1 1 1253.3300000000 100.0000000000 17 100 73.6470588235 False False 97 56 86 63 71 91 57 77 55 103 70 70 71 67 63 73 82 9285 1259.3500000000 141 9285 82 51 1258.5600000000 1260.1200000000 1.5600000000 118 14680 1.0000000000 1 1 1259.3500000000 100.0000000000 51 100 91.6470588235 False False 107 71 106 97 92 59 83 88 83 84 108 83 87 125 112 79 100 134 71 98 96 89 94 92 100 78 103 97 108 78 91 114 105 82 74 115 93 99 90 90 74 68 89 74 73 110 93 71 88 92 87 9286 1272.2400000000 141 9286 44 34 1271.7700000000 1272.9300000000 1.1600000000 121 11000 1.0000000000 1 1 1272.2400000000 100.0000000000 34 100 90.7941176470 False False 93 64 69 74 115 115 95 76 68 62 127 119 146 104 126 114 65 78 76 137 65 97 89 96 104 95 81 68 70 105 71 64 69 90 9287 1296.2500000000 141 9287 45 45 1295.8300000000 1296.9700000000 1.1400000000 130 12357 1.0000000000 1 1 1296.2500000000 100.0000000000 45 100 1709.8444444444 False False 1447 1293 5615 555 702 2472 5009 1256 678 1413 633 5849 204 4860 1924 2429 953 3695 69 1397 266 1063 488 4193 212 1347 207 992 2035 3639 418 274 417 1069 573 2007 69 1201 90 5150 5187 1396 729 329 1139 9288 1337.1900000000 141 9288 31 30 1336.9200000000 1337.7700000000 0.8500000000 147 8490 1.0000000000 1 1 1337.1900000000 100.0000000000 30 100 109.0333333333 False False 60 161 61 69 169 66 141 95 57 197 58 174 58 87 53 110 118 136 120 139 87 116 67 174 92 137 67 74 85 243 9289 1340.0200000000 141 9289 43 43 1339.6500000000 1340.5300000000 0.8800000000 149 9824 1.0000000000 1 1 1340.0200000000 100.0000000000 43 100 295.0930232558 False False 395 367 412 221 377 377 189 308 112 263 174 327 355 229 401 366 351 413 382 306 422 316 345 106 319 72 345 362 362 400 285 73 211 367 203 325 224 356 360 342 236 85 248 9290 1345.0000000000 141 9290 40 35 1344.4100000000 1345.3500000000 0.9400000000 153 5764 1.0000000000 1 1 1345.0000000000 100.0000000000 35 100 94.4000000000 False False 123 92 85 90 110 122 81 80 92 84 94 77 65 132 163 94 89 59 82 100 67 64 86 105 123 65 70 101 79 123 115 142 72 80 98 9291 1350.1100000000 141 9291 63 47 1349.3100000000 1351.0500000000 1.7400000000 154 4255 3.0000000000 1 1 1350.1100000000 100.0000000000 47 100 107.6382978723 False False 67 85 102 66 70 80 175 129 63 113 89 117 92 75 77 256 289 79 56 67 98 84 89 91 60 59 121 115 116 67 93 97 86 91 99 97 61 61 95 124 126 302 226 194 101 68 91 a740a769-d4df-406c-9771-a8916684f667 Alanine, 3-cyano- Acid (Amino) M000466 101 L- C4H6N2O2 InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 6232-19-5 ChEBI:16934 C02512 6f2e852b-153f-42ae-b3be-77899515bfc5 Alanine, 3-cyano- (2TMS) A138005 101 C10H22N2O2Si2 True False False 1 9292 1368.4500000000 141 9292 51 51 1368.1900000000 1368.6900000000 0.5000000000 161 2867 0.4000000000 1 10 1368.4500000000 21778.1882504904 51 100 6793.1764705882 False False 1075 2184 14356 5553 6983 9741 10879 3768 7377 1931 14670 409 6571 22263 4949 678 23124 129 1358 1158 7848 9319 1552 1357 6520 14099 8240 9334 5152 1821 4575 6047 10671 4204 13761 4080 4366 6436 6111 9284 1384 4280 79 5447 21722 18200 3603 3555 6876 699 6674 9293 1394.5500000000 141 9293 15 12 1393.8600000000 1394.8900000000 1.0300000000 174 15188 1.0000000000 1 1 1394.5500000000 100.0000000000 12 100 67.1666666666 False False 70 59 64 56 81 53 71 65 61 67 68 91 9294 1405.7300000000 141 9294 43 34 1404.7300000000 1406.2100000000 1.4800000000 180 11524 1.0000000000 1 1 1405.7300000000 100.0000000000 34 100 105.6176470588 False False 73 94 75 133 117 70 131 84 66 133 119 132 151 108 67 206 73 99 96 125 60 176 121 105 79 91 87 165 73 91 92 62 126 111 9295 1455.3800000000 141 9295 32 27 1454.3500000000 1455.8600000000 1.5100000000 202 7652 1.0000000000 1 1 1455.3800000000 100.0000000000 27 100 77.1481481481 False False 70 324 79 62 70 74 67 58 68 60 70 66 63 59 58 72 69 100 79 55 55 60 81 66 69 68 61 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 9296 1462.9300000000 141 9296 48 48 1462.6400000000 1463.3100000000 0.6700000000 206 1008 0.8933333333 60 75 1462.9400000000 461.6426101187 48 100 1273.9791666666 False False 769 1624 1367 1092 1502 1338 1447 1492 963 1597 1697 1161 1293 1118 1309 2105 1115 1356 1619 2202 1386 2326 1188 1079 1078 1731 1318 1015 1031 975 1124 610 1024 961 942 1233 1118 1143 1185 1897 886 1182 1339 753 1464 967 937 1093 9297 1475.7800000000 141 9297 49 47 1475.3600000000 1476.5900000000 1.2300000000 211 673 29.0000000000 1 1 1475.7800000000 100.0000000000 47 100 269.6170212765 False False 86 176 95 209 229 224 116 115 234 846 195 79 153 164 339 826 216 107 178 98 172 758 160 335 258 170 89 336 178 217 231 744 318 264 124 227 89 751 176 591 178 195 81 174 289 679 203 9298 1500.0000000000 141 9298 55 55 1499.8400000000 1500.1200000000 0.2800000000 221 4647 20.0000000000 1 1 1500.0000000000 100.0000000000 55 100 5182.0181818181 False False 5300 5677 5692 5937 5037 5516 5133 3811 5621 3492 5050 5787 3268 5570 4605 5977 5671 5132 4783 5741 4762 5445 5219 5176 5620 6465 6057 6073 5518 4688 5022 5607 5691 5467 5040 5316 5484 5502 5158 5009 5321 5641 4972 5430 5307 3623 4665 3866 5381 5408 4974 4423 5283 5346 4252 9299 1515.2200000000 141 9299 56 41 1514.4400000000 1515.8400000000 1.4000000000 229 13222 1.0000000000 1 1 1515.2200000000 100.0000000000 41 100 107.3902439024 False False 71 147 81 85 118 143 80 69 87 86 179 144 114 268 107 112 161 89 115 105 111 103 129 70 90 59 102 68 60 114 102 96 94 137 97 81 128 166 70 102 63 9300 1521.8700000000 141 9300 54 53 1521.5000000000 1522.2900000000 0.7900000000 232 2631 0.6666666666 1 3 1521.9000000000 712.3419220272 53 100 377.8301886792 False False 212 295 236 570 416 424 393 85 356 462 588 380 106 395 420 452 647 466 89 188 165 315 264 631 349 627 339 389 284 528 261 336 188 536 207 605 514 481 297 468 335 552 347 199 569 85 433 393 255 439 482 610 362 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate 0929c255-892a-4196-b906-54a5d809fa72 Glutamic acid (2TMS) A154002 101 C11H25NO4Si2 True False False 1 9301 1527.6400000000 141 9301 48 48 1527.2400000000 1528.0600000000 0.8200000000 234 4162 0.6896551724 24 29 1527.6400000000 224.4913153243 48 100 858.8958333333 False False 473 840 300 1213 1063 721 395 688 1139 1571 660 761 173 1356 1850 286 416 590 739 464 1398 941 1313 845 883 509 1140 606 1350 451 924 317 464 1175 1501 754 1141 574 1737 1040 845 417 361 480 803 1041 1809 710 9302 1537.3200000000 141 9302 14 14 1536.6000000000 1537.6600000000 1.0600000000 240 6788 0.1818181818 7 11 1537.3200000000 117.4310401274 14 100 84.9285714285 False False 98 197 64 63 71 53 72 67 70 61 109 73 95 96 9303 1552.7700000000 141 9303 55 48 1552.2500000000 1553.5000000000 1.2500000000 248 3963 1.0000000000 3 4 1552.6600000000 109.6028473918 48 100 152.2500000000 False False 182 309 226 136 168 122 216 179 121 109 188 160 139 136 86 190 243 182 179 189 131 210 115 194 127 163 93 191 119 162 123 157 119 66 94 161 103 159 108 208 74 147 191 146 148 142 84 113 9304 1570.4600000000 141 9304 48 48 1570.2500000000 1570.7700000000 0.5200000000 256 99 33.0000000000 1 1 1570.4600000000 100.0000000000 48 100 1725.2500000000 False False 830 1936 1239 1168 934 1636 1899 2190 1227 1413 1277 1569 2269 1364 1851 3558 1112 3945 2851 1821 1738 3134 1447 1339 2109 2309 1268 3850 1914 1448 1381 1228 1380 1158 1526 1840 1601 1501 1362 2450 1150 1462 1816 745 1404 1750 1083 1330 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine ecca1997-041d-4602-8548-f75e88263779 similar to Asparagine Derivate A157012 101 True False False 1 9305 1578.2100000000 141 9305 8 8 1578.1200000000 1578.5500000000 0.4300000000 259 4280 0.5000000000 4 4 1578.1800000000 100.0000000000 8 100 116.3750000000 False False 118 77 64 65 207 64 200 136 9306 1583.5100000000 141 9306 31 31 1582.9700000000 1583.9400000000 0.9700000000 262 2556 0.6764705882 29 34 1583.4800000000 213.9763105082 31 100 438.3870967741 False False 403 980 414 667 656 146 106 210 513 795 1017 688 467 73 649 780 72 135 474 182 681 65 124 191 444 217 846 416 763 353 63 9307 1594.1200000000 141 9307 24 21 1593.1800000000 1594.6800000000 1.5000000000 269 13791 1.0000000000 1 1 1594.1200000000 100.0000000000 21 100 74.7142857142 False False 52 70 51 67 116 63 67 88 68 88 62 73 106 71 90 68 76 65 96 68 64 9308 1599.4300000000 141 9308 48 48 1598.9800000000 1599.8100000000 0.8300000000 272 3917 7.0000000000 1 1 1599.4300000000 100.0000000000 48 100 554.3958333333 False False 372 601 807 585 615 517 408 390 775 615 566 441 360 597 747 393 542 479 422 504 608 517 641 649 521 528 547 469 823 432 482 421 445 626 823 583 641 418 842 536 467 719 484 550 551 506 664 382 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 9309 1612.1900000000 141 9309 50 48 1611.7200000000 1612.6100000000 0.8900000000 276 342 0.8461538461 48 52 1612.2600000000 180.1101250774 48 100 474.0416666666 False False 92 306 560 415 240 641 689 519 315 377 624 512 1046 362 331 1012 295 253 221 637 727 300 553 552 310 465 574 294 220 132 616 191 1462 591 280 453 396 438 228 317 523 897 808 143 342 773 325 397 9310 1616.8100000000 141 9310 21 19 1616.3200000000 1617.2400000000 0.9200000000 277 12782 1.0000000000 1 1 1616.8100000000 100.0000000000 19 100 82.1052631578 False False 61 94 135 63 61 57 149 131 83 70 71 68 62 79 62 105 72 60 77 9311 1644.8600000000 141 9311 52 45 1644.0000000000 1645.5500000000 1.5500000000 289 819 0.2941176470 4 17 1644.8800000000 188.6770555567 45 100 176.3777777777 False False 202 274 189 102 158 154 280 169 72 77 226 164 148 102 264 217 249 216 322 90 179 85 225 158 291 106 205 124 192 207 191 68 60 86 216 121 261 63 215 258 173 223 310 138 107 9312 1652.8900000000 141 9312 14 12 1652.5900000000 1653.4500000000 0.8600000000 292 3247 0.3000000000 8 10 1653.0200000000 102.6011447328 12 100 66.4166666666 False False 88 70 61 74 71 78 73 53 60 60 55 54 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 9313 1665.0200000000 141 9313 48 48 1664.5300000000 1665.4700000000 0.9400000000 296 2415 0.8000000000 3 60 1665.0100000000 5670.7778184084 48 100 14678.9375000000 False False 3744 7934 29583 15709 11847 19527 12481 11950 12318 14274 16551 12914 20902 15182 19157 21524 7910 9183 8370 14613 21562 10043 23780 25375 12165 11254 20419 5397 8020 4790 24830 3814 29792 21039 13996 14923 16296 12272 11924 11096 15644 20616 17433 1993 13238 22503 16437 8265 9314 1681.3000000000 141 9314 38 32 1680.4500000000 1681.9000000000 1.4500000000 304 13235 1.0000000000 1 1 1681.3000000000 100.0000000000 32 100 80.2500000000 False False 56 121 106 80 59 106 70 77 84 104 65 58 90 61 105 85 61 68 67 84 63 61 96 64 123 90 97 91 57 93 61 65 9315 1699.0200000000 141 9315 24 19 1698.4800000000 1699.7600000000 1.2800000000 315 3202 0.5000000000 5 6 1698.6500000000 121.0020661775 19 100 72.2631578947 False False 70 115 77 54 66 69 59 91 84 55 70 69 110 65 73 59 61 73 53 9316 1707.7300000000 141 9316 53 53 1707.4100000000 1708.0800000000 0.6700000000 319 3476 2.7500000000 4 4 1707.7800000000 100.0000000000 53 100 260.7169811320 False False 254 330 237 287 260 284 262 161 301 183 238 304 125 315 314 215 295 255 277 227 298 265 254 143 301 316 311 329 194 270 293 269 216 288 198 297 296 189 253 288 213 260 269 300 189 261 278 302 267 269 272 288 258 9317 1720.3600000000 141 9317 38 27 1719.8300000000 1721.2500000000 1.4200000000 324 3110 3.0000000000 1 1 1720.3600000000 100.0000000000 27 100 74.8518518518 False False 76 77 57 70 83 56 84 95 66 85 68 73 140 124 59 71 110 62 57 79 66 63 59 54 58 74 55 9318 1725.3800000000 141 9318 51 39 1724.7300000000 1725.8800000000 1.1500000000 327 1321 0.1612903225 14 31 1725.2700000000 184.9002680029 39 100 103.2307692307 False False 110 226 156 72 109 73 75 89 112 85 96 69 81 169 132 167 95 57 183 64 133 111 137 70 145 63 108 89 104 107 102 63 117 53 96 77 84 89 58 9319 1737.3200000000 141 9319 64 48 1736.4100000000 1737.9500000000 1.5400000000 331 9808 1.0000000000 1 1 1737.3200000000 100.0000000000 48 100 102.9375000000 False False 80 203 159 69 126 97 67 112 94 123 120 92 88 89 100 118 118 119 93 68 76 103 309 109 86 99 116 90 85 69 100 68 106 87 87 74 95 70 117 91 96 72 114 108 116 103 60 100 9320 1745.5400000000 141 9320 56 43 1744.9100000000 1746.5200000000 1.6100000000 333 2249 4.0000000000 1 1 1745.5400000000 100.0000000000 43 100 138.0232558139 False False 150 162 110 120 159 166 209 108 140 165 145 124 98 94 129 137 153 264 99 108 228 186 106 133 206 100 135 175 133 84 174 126 117 169 105 115 85 102 130 135 138 102 111 9321 1752.9100000000 141 9321 33 28 1752.0700000000 1753.5900000000 1.5200000000 335 7229 1.0000000000 2 2 1752.8400000000 100.0000000000 28 100 83.0714285714 False False 121 244 76 54 73 63 98 57 68 75 55 64 156 67 103 63 54 73 67 70 57 59 105 65 76 66 76 121 9322 1756.6500000000 141 9322 17 12 1755.7400000000 1757.0200000000 1.2800000000 337 13848 1.0000000000 1 1 1756.6500000000 100.0000000000 12 100 75.0000000000 False False 64 57 76 85 60 79 66 67 114 68 105 59 9323 1765.5300000000 141 9323 47 29 1764.8100000000 1766.3700000000 1.5600000000 339 11601 0.5000000000 4 4 1765.5000000000 105.4828276557 29 100 93.0344827586 False False 76 92 92 99 51 67 176 59 95 54 109 84 102 108 118 62 70 102 157 102 72 104 67 89 103 86 66 122 114 9324 1789.7700000000 141 9324 46 37 1788.7900000000 1790.6800000000 1.8900000000 345 11493 1.0000000000 1 1 1789.7700000000 100.0000000000 37 100 113.0270270270 False False 95 103 95 96 152 139 114 88 122 152 89 78 188 65 151 63 65 116 88 129 129 68 186 116 107 108 69 172 98 157 101 76 149 105 126 124 103 9325 1800.0000000000 141 9325 55 55 1799.8200000000 1800.2000000000 0.3800000000 347 5029 1.1666666666 1 6 1800.0400000000 1890.7552330214 55 100 8465.9272727272 False False 9857 8865 5525 10369 6418 7703 9129 7551 9336 9562 5785 6000 6997 8816 9534 9265 10111 7814 6827 9714 10903 6959 9617 9429 9716 5638 9635 8468 7681 8285 7222 8726 9764 9006 8799 9372 11107 7211 8668 8613 9751 8988 10284 5907 9027 9100 6308 8343 10007 8831 8305 8385 7544 8005 6844 9326 1803.3500000000 141 9326 43 43 1802.6900000000 1803.7000000000 1.0100000000 347 6052 1.0000000000 1 1 1803.3500000000 100.0000000000 43 100 1038.3720930232 False False 389 467 2430 1027 1107 1002 1331 1576 1684 1092 431 977 1294 3262 293 707 1318 1956 1784 919 2647 449 1719 1125 969 620 433 292 878 992 491 448 638 156 1033 779 451 369 1158 1304 889 1016 748 9327 1811.5600000000 141 9327 41 41 1811.3000000000 1811.9000000000 0.6000000000 348 165 17.0000000000 1 1 1811.5600000000 100.0000000000 41 100 3504.5853658536 False False 3627 3453 3583 3199 3429 3105 3383 3410 4167 3510 3233 3513 3552 3529 3701 3565 3519 3536 3546 3751 3563 3318 3243 3559 3529 3562 3457 3136 3690 3780 3450 3442 3796 3566 3496 3187 3460 3521 3444 3858 3320 9328 1812.3000000000 141 9328 7 7 1812.2400000000 1812.4300000000 0.1900000000 348 259 31.0000000000 2 2 1811.9800000000 100.0000000000 7 100 4841.2857142857 False False 4644 5637 5184 5013 4785 4271 4355 9329 1815.6300000000 141 9329 37 35 1814.8400000000 1816.7600000000 1.9200000000 348 163 0.8461538461 33 39 1815.5500000000 252.7972885459 35 100 2599.1428571428 False False 2988 350 4445 2479 2453 2106 2954 54 3328 99 2872 245 2963 3676 81 3757 3702 3591 3656 3379 3016 2690 3100 3520 3056 2383 3346 2941 3166 3258 66 2289 2998 3060 2903 9330 1839.0800000000 141 9330 48 48 1838.6100000000 1839.8400000000 1.2300000000 358 1954 2.0000000000 1 1 1839.0800000000 100.0000000000 48 100 570.6458333333 False False 516 915 468 560 629 525 543 514 432 410 838 698 808 576 549 562 586 530 466 443 476 697 787 1030 679 587 598 722 538 611 432 370 407 489 473 801 669 437 332 753 385 584 833 197 545 577 304 510 9331 1848.5900000000 141 9331 71 47 1847.2500000000 1849.9700000000 2.7200000000 362 2158 1.2000000000 8 10 1848.4800000000 379.0127477066 47 100 168.0638297872 False False 226 558 216 119 101 117 73 119 90 204 93 58 184 169 123 159 963 224 66 120 261 123 118 166 103 112 107 222 256 85 203 260 81 96 117 106 87 228 111 152 137 107 175 90 127 155 132 9332 1854.6400000000 141 9332 33 26 1854.1100000000 1855.5600000000 1.4500000000 365 13551 1.0000000000 1 1 1854.6400000000 100.0000000000 26 100 85.2692307692 False False 162 123 59 58 82 90 96 78 95 93 92 81 62 83 99 59 96 83 92 77 84 69 77 90 61 76 9333 1857.7500000000 141 9333 18 18 1856.9300000000 1858.2800000000 1.3500000000 365 2329 1.0000000000 2 3 1857.6200000000 143.1958762645 18 100 150.3333333333 False False 169 255 66 131 86 54 777 80 88 125 64 112 79 158 195 120 77 70 9334 1866.2000000000 141 9334 11 9 1865.5200000000 1866.7800000000 1.2600000000 370 5147 1.0000000000 1 1 1866.2000000000 100.0000000000 9 100 67.4444444444 False False 55 70 72 56 67 79 60 84 64 9335 1874.8500000000 141 9335 62 48 1874.1900000000 1875.4200000000 1.2300000000 372 734 0.1206896551 15 58 1874.7800000000 514.8481851186 48 100 213.0000000000 False False 364 656 308 135 82 166 117 202 78 152 136 95 172 174 159 202 989 621 148 144 246 151 142 291 98 140 141 491 104 282 117 280 250 108 130 175 136 147 207 152 120 181 99 328 147 145 193 123 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane Alkane M000543 101 n- C19H40 InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 ChEBI:32927 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane A190001 101 C19H40 True False False 1 9336 1900.0000000000 141 9336 55 55 1899.8700000000 1900.1500000000 0.2800000000 382 5279 1.0000000000 9 34 1900.0000000000 914.5534032967 55 100 12823.8545454545 False False 14307 13519 12855 14238 12503 12858 12026 8722 13396 11212 11481 13332 7945 14090 11515 13362 13899 13077 13654 13492 12465 14303 13908 13142 13227 14200 14161 14276 13350 11081 10906 14136 13859 13370 12267 13050 15232 13520 13479 12623 13807 13528 13869 12420 13270 10810 10753 9231 12543 13136 13277 13339 13937 12520 10834 9337 1916.1200000000 141 9337 21 14 1915.2300000000 1916.9400000000 1.7100000000 387 2754 5.5000000000 1 2 1916.1900000000 371.1291601505 14 100 281.4285714285 False False 517 957 238 87 315 103 160 111 95 398 418 118 78 345 9338 1929.7900000000 141 9338 70 47 1928.7400000000 1930.7700000000 2.0300000000 391 3227 2.0000000000 1 1 1929.7900000000 100.0000000000 47 100 148.9787234042 False False 94 204 107 122 153 131 125 80 85 212 152 115 148 187 200 152 99 146 139 231 168 153 179 195 144 153 160 159 168 170 143 73 154 109 207 88 139 100 164 155 179 122 190 158 198 130 162 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 9339 1939.9200000000 141 9339 48 48 1939.2200000000 1940.4400000000 1.2200000000 397 1378 0.7956204379 85 137 1939.9200000000 546.3018322537 48 100 2705.4166666666 False False 3611 4583 3042 2049 2721 2345 3378 4094 1341 1057 3094 2607 3723 1950 882 4258 3003 4175 4004 4628 1032 4810 1611 2950 3343 4219 1723 4493 2098 3085 2020 2831 855 1868 2197 3055 2031 3736 886 4246 693 2585 2656 2731 3057 1659 707 2138 9340 1946.0800000000 141 9340 18 17 1945.2600000000 1946.7100000000 1.4500000000 399 394 0.2978723404 25 47 1946.0800000000 486.4806950980 17 100 258.1176470588 False False 458 1040 244 67 112 161 75 408 110 152 61 86 359 417 88 87 463 9341 1961.8500000000 141 9341 56 48 1961.3900000000 1962.9700000000 1.5800000000 403 6235 1.0000000000 2 2 1961.9000000000 100.0000000000 48 100 205.5208333333 False False 375 670 562 108 112 212 238 354 100 144 278 162 211 118 167 157 467 241 162 161 175 335 122 230 146 199 101 371 164 184 171 280 154 114 106 201 143 244 141 197 104 107 132 238 172 155 99 81 9342 1977.1900000000 141 9342 50 45 1976.5200000000 1977.6600000000 1.1400000000 407 127 0.4000000000 7 10 1977.1200000000 116.8190271331 45 100 121.0444444444 False False 75 138 117 137 109 103 125 136 98 158 128 102 139 115 133 174 105 121 98 64 169 166 114 150 103 130 153 98 124 108 105 72 102 116 136 126 146 80 141 147 82 125 142 103 134 9343 1986.3500000000 141 9343 27 22 1985.5800000000 1987.6000000000 2.0200000000 411 713 1.0000000000 2 2 1986.5400000000 100.0000000000 22 100 74.8181818181 False False 119 66 62 68 72 83 86 85 98 82 88 71 78 69 90 56 58 79 54 66 65 51 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 9344 1997.4100000000 141 9344 47 47 1996.8700000000 1997.8800000000 1.0100000000 413 453 0.8606557377 94 122 1997.3900000000 229.3508908488 47 100 979.6595744680 False False 1664 2287 649 845 920 1155 1150 403 731 1363 946 945 694 861 1118 2210 1079 955 269 1037 1582 803 1399 670 950 802 1461 977 1034 814 974 905 552 715 922 788 811 853 1126 450 906 1097 1376 912 702 573 609 9345 2070.8200000000 141 9345 48 48 2070.5300000000 2071.1400000000 0.6100000000 438 2804 0.8369565217 11 92 2070.8100000000 1719.1071186731 48 100 3887.5208333333 False False 3407 6511 3890 4022 4015 3541 4543 3946 3018 3602 4216 3583 4666 4035 2822 5385 4073 4426 4389 5442 2969 4783 4219 5325 3384 4080 3967 4710 3970 2524 3811 3570 2469 3608 3845 4030 3588 3696 2753 5145 2167 3843 4035 3177 3707 3387 2709 3598 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 9346 2078.5200000000 141 9346 48 48 2077.8500000000 2078.9800000000 1.1300000000 441 3994 0.8066298342 71 181 2078.5000000000 1049.4859837542 48 100 3926.0416666666 False False 2347 4498 2316 3991 3947 3781 4796 4473 3708 3578 3885 4185 4988 4451 3123 5083 2199 4968 4970 5417 3207 5105 3882 4689 4941 4450 3970 5626 3872 2752 3873 2140 3010 3366 4518 4620 4296 3955 3117 5196 2330 4074 3932 2097 4076 3918 2633 4101 9347 2088.8400000000 141 9347 58 48 2087.9400000000 2090.0200000000 2.0800000000 445 893 1.5000000000 2 2 2088.8100000000 100.0000000000 48 100 237.7500000000 False False 491 996 169 428 222 325 274 292 227 125 376 194 246 207 137 177 675 232 153 140 264 135 204 257 158 184 235 349 156 177 374 228 120 162 188 144 120 145 172 150 70 173 358 264 124 144 116 155 9348 2130.2500000000 141 9348 51 48 2129.9200000000 2130.6700000000 0.7500000000 456 2682 2.0000000000 1 1 2130.2500000000 100.0000000000 48 100 180.5208333333 False False 194 166 221 183 209 175 180 182 181 164 178 190 203 183 163 192 225 185 165 223 182 187 176 203 162 181 189 206 172 140 179 179 148 158 179 189 181 203 163 208 137 179 146 164 195 168 165 164 9349 2136.8100000000 141 9349 48 48 2136.1800000000 2137.3200000000 1.1400000000 457 1624 0.9180327868 49 61 2136.8000000000 177.5831558149 48 100 8353.0416666666 False False 9159 5303 8243 9220 8653 8615 8159 9013 8346 8328 8978 8979 8531 8304 9213 6953 8292 8119 7921 6917 9202 7894 8889 7891 8658 7765 8432 8216 8916 7879 8768 9171 7921 9049 8806 8986 9091 8506 8456 7119 6527 8351 8479 8159 8958 8645 8633 8333 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 9350 2200.0000000000 141 9350 55 55 2199.9100000000 2200.1800000000 0.2700000000 475 2785 0.9333333333 8 45 2200.0000000000 2826.0136350893 55 100 15972.7090909091 False False 16975 15647 16240 17652 15011 16424 15387 10592 17013 14353 14893 16306 9596 18412 13926 17636 17532 15753 17030 16503 16101 16676 16723 16911 16711 17240 17802 18578 17211 14081 14268 18402 17497 17354 14991 17342 18585 17535 16451 15682 16852 16945 17451 15326 15045 12976 13079 10920 15951 16323 16743 15319 17071 16026 13450 9351 2243.2500000000 141 9351 48 48 2242.6000000000 2244.0900000000 1.4900000000 483 3341 20.0000000000 2 4 2243.3600000000 217.2941970693 48 100 559.8958333333 False False 489 1051 768 467 578 560 569 703 468 616 614 459 537 521 612 684 628 538 683 680 655 638 576 577 374 639 557 541 467 448 547 490 540 502 561 532 492 571 522 662 389 394 443 425 510 555 561 482 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 9352 2278.2100000000 141 9352 49 49 2277.5000000000 2278.6700000000 1.1700000000 492 1494 0.8173913043 75 115 2278.2100000000 712.2738010246 49 100 4142.9795918367 False False 3671 3769 4258 4089 3872 4349 4629 4684 4348 4118 4422 4696 4569 4206 4189 4314 4373 4095 4643 4261 3999 4610 4339 4489 3956 4875 4949 4486 4272 3239 4636 3790 3772 4416 4150 4474 4529 4291 3661 4585 2786 67 4441 4415 3430 4497 4494 3679 4124 9353 2283.8400000000 141 9353 49 48 2283.0200000000 2284.7800000000 1.7600000000 493 10886 1.0000000000 1 1 2283.8400000000 100.0000000000 48 100 293.6041666666 False False 270 441 266 321 338 343 275 320 282 309 363 315 104 272 313 430 301 345 304 510 225 333 265 414 279 407 162 339 290 97 368 267 238 270 260 259 322 241 240 383 185 344 147 164 319 346 223 284 9354 2293.6800000000 141 9354 45 33 2293.0000000000 2294.4800000000 1.4800000000 499 14574 1.0000000000 1 1 2293.6800000000 100.0000000000 33 100 83.8787878787 False False 70 138 73 74 79 90 60 98 101 76 72 82 54 96 131 79 88 118 91 74 79 88 79 72 81 67 72 105 78 66 82 59 96 9355 2326.5200000000 141 9355 29 25 2325.7200000000 2327.0900000000 1.3700000000 505 14 1.1000000000 8 10 2326.5400000000 141.4715644363 25 100 145.5600000000 False False 142 114 127 285 188 113 66 351 176 166 56 190 56 85 89 61 241 149 126 67 287 81 111 76 236 9356 2352.0800000000 141 9356 48 48 2351.4100000000 2352.4900000000 1.0800000000 514 3644 2.3750000000 2 8 2351.9600000000 555.8312006659 48 100 278.0416666666 False False 469 976 752 184 275 163 235 267 236 175 322 201 214 203 122 241 742 290 267 322 221 292 293 371 142 231 260 315 157 375 181 412 225 123 172 172 228 171 266 263 149 302 187 411 177 273 159 162 9357 2400.9300000000 141 9357 46 37 2399.7300000000 2401.6700000000 1.9400000000 525 4438 0.5000000000 2 4 2400.9200000000 101.0437353143 37 100 94.9729729729 False False 68 183 147 83 96 96 113 87 69 120 76 68 117 94 189 108 116 59 124 64 93 81 112 120 63 106 93 90 75 87 72 71 77 52 89 83 73 9358 2548.1200000000 141 9358 59 41 2547.3500000000 2548.8600000000 1.5100000000 555 5093 0.5000000000 2 4 2548.1500000000 161.0247409497 41 100 137.8048780487 False False 112 104 181 145 192 82 172 147 138 113 149 142 164 193 130 112 185 176 137 85 107 120 165 174 137 80 123 159 102 122 121 145 158 177 105 101 103 133 153 221 85 9359 2564.7300000000 141 9359 40 30 2563.8700000000 2566.1800000000 2.3100000000 559 7733 1.0000000000 1 1 2564.7300000000 100.0000000000 30 100 71.6000000000 False False 76 77 69 85 61 97 58 89 62 73 73 81 64 52 82 54 64 62 66 65 92 71 70 70 64 74 78 65 85 69 9360 2601.6000000000 141 9360 20 17 2600.8000000000 2602.2300000000 1.4300000000 566 11641 1.0000000000 1 1 2601.6000000000 100.0000000000 17 100 67.2941176470 False False 69 64 58 72 82 64 63 93 66 54 81 58 58 60 66 68 68 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 9361 2616.6400000000 141 9361 47 47 2615.9800000000 2617.0900000000 1.1100000000 569 1103 0.9310344827 39 87 2616.6300000000 1370.6434378092 47 100 10155.1276595745 False False 10389 9408 10233 9053 10076 9319 9087 9599 10629 11817 8785 10244 9834 10300 13165 9649 10272 9748 9619 10174 12103 9964 11056 9370 9040 9256 10770 9902 11521 9827 9240 10502 12942 11561 8683 9698 9478 9410 11383 9049 8777 9883 10401 10531 9347 12256 9941 9362 2619.7400000000 141 9362 18 17 2619.1600000000 2620.8100000000 1.6500000000 569 1217 6.0000000000 1 1 2619.7400000000 100.0000000000 17 100 5141.1764705882 False False 648 1232 2971 8923 6266 4778 10869 980 5753 2591 11121 8082 2282 4201 2160 10039 4504 9363 2621.6300000000 141 9363 17 17 2621.3400000000 2622.6600000000 1.3200000000 569 1239 10.0000000000 1 1 2621.6300000000 100.0000000000 17 100 7093.3529411764 False False 5722 5488 7715 7737 8059 8018 7708 8647 8053 8236 732 7917 7393 7914 5947 7581 7720 9364 2648.8600000000 141 9364 68 41 2647.5000000000 2650.0900000000 2.5900000000 578 5716 1.0000000000 1 1 2648.8600000000 100.0000000000 41 100 83.4390243902 False False 60 62 91 65 101 84 85 57 93 60 76 109 53 110 123 66 123 76 95 93 90 65 69 112 103 78 53 110 103 81 88 89 77 96 69 72 65 63 80 106 70 9365 2657.1400000000 141 9365 58 47 2656.3200000000 2657.8800000000 1.5600000000 580 3427 1.0000000000 2 4 2657.2700000000 105.7070378124 47 100 119.4255319148 False False 125 196 139 62 140 120 128 134 69 104 131 135 117 80 131 104 152 150 98 179 135 151 80 122 101 140 93 123 82 134 175 150 100 87 91 139 79 132 82 109 113 114 131 192 84 114 66 9366 2684.2100000000 141 9366 7 7 2683.9800000000 2684.3600000000 0.3800000000 588 8505 1.0000000000 1 1 2684.2100000000 100.0000000000 7 100 62.1428571428 False False 53 68 65 57 69 62 61 9367 2697.6100000000 141 9367 56 46 2696.8800000000 2698.3900000000 1.5100000000 593 12366 1.0000000000 1 1 2697.6100000000 100.0000000000 46 100 179.6521739130 False False 104 90 92 142 224 181 286 127 223 131 142 213 152 257 231 105 311 256 204 186 317 172 200 134 178 175 280 119 103 126 62 218 193 182 189 162 219 239 220 113 114 148 194 204 197 149 9368 2719.8200000000 141 9368 62 47 2718.8200000000 2720.6700000000 1.8500000000 598 972 0.3571428571 2 14 2719.9000000000 258.9194419659 47 100 132.4042553191 False False 117 202 63 138 135 142 188 168 143 119 158 154 154 143 82 206 78 156 122 158 132 141 155 159 190 120 153 149 127 122 118 64 87 96 118 163 141 97 78 160 71 133 124 137 125 99 138 9369 2731.1900000000 141 9369 42 30 2730.0000000000 2732.5100000000 2.5100000000 600 14660 1.0000000000 1 1 2731.1900000000 100.0000000000 30 100 89.7000000000 False False 83 118 93 57 71 57 86 115 104 105 118 88 125 121 98 136 62 76 89 85 88 71 97 76 67 96 55 128 68 58 9370 2786.2500000000 141 9370 69 51 2784.6400000000 2787.6700000000 3.0300000000 615 13339 1.0000000000 1 1 2786.2500000000 100.0000000000 51 100 109.9019607843 False False 112 154 139 90 118 121 105 142 76 70 64 76 135 124 84 142 103 79 131 118 94 139 155 119 131 116 120 93 126 87 101 109 102 109 140 113 99 121 137 130 103 83 125 71 65 104 86 117 133 128 66 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- Alkane M000563 101 n- C28H58 InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 630-02-4 ChEBI:32943 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- A280001 101 C28H58 630-02-4 True False False 1 9371 2800.0000000000 141 9371 55 55 2799.6400000000 2800.3400000000 0.7000000000 617 4134 0.8214285714 9 28 2800.0000000000 669.7800012202 55 100 6785.0909090909 False False 7844 6525 7813 7160 5795 7521 6157 4089 7795 7415 6454 6832 3498 7726 5312 7433 8173 6317 7291 6123 5763 7731 7195 6553 8226 7560 7138 7680 8838 5904 5516 7406 7181 6314 6307 7068 8472 7645 7422 6382 7094 7740 8212 6278 5442 7081 4821 4554 5949 6249 5691 7740 7796 7421 5538 9372 3071.8000000000 141 9372 37 27 3070.7600000000 3072.9500000000 2.1900000000 670 2115 0.0975609756 30 41 3071.9000000000 137.7820084947 27 100 80.2962962962 False False 52 138 69 77 114 67 71 68 69 83 96 81 100 115 63 67 59 67 60 92 81 82 92 58 76 93 78 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- Alkane M000567 101 n- C32H66 InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3 544-85-4 ChEBI:36020 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- A320001 101 C32H66 544-85-4 True False False 1 9373 3200.0000000000 141 9373 55 55 3199.6800000000 3200.3300000000 0.6500000000 712 5153 0.7500000000 9 16 3200.0000000000 214.9014054865 55 100 1857.2909090909 False False 1941 1142 3076 2057 1148 2896 1240 569 2787 2879 1373 996 702 1961 923 1919 2288 1101 2693 1217 875 2783 2813 1232 3026 2100 1960 1950 3031 960 1036 2205 2271 1157 1207 2051 1880 2366 3914 1144 1940 2378 3427 1364 836 2877 928 710 978 1042 951 3107 2828 2832 1084 9374 3323.7600000000 141 9374 55 47 3322.7000000000 3324.8600000000 2.1600000000 754 2911 0.3333333333 3 9 3323.7600000000 259.8626748726 47 100 168.2553191489 False False 203 258 255 148 146 174 147 274 92 101 143 166 214 114 291 110 228 216 163 306 120 175 82 144 85 102 186 140 69 116 152 183 143 212 118 238 165 327 102 141 147 122 102 296 207 199 86 9375 3600.0000000000 141 9375 75 55 3598.0200000000 3601.5600000000 3.5400000000 805 11697 1.0000000000 1 1 3600.0000000000 100.0000000000 55 100 210.7090909090 False False 224 133 272 204 190 237 92 114 357 364 192 167 115 198 138 229 262 187 228 99 197 234 179 228 267 277 195 205 308 91 191 255 226 90 160 227 192 163 388 127 180 172 431 175 155 314 160 178 124 181 151 442 251 306 167 9376 955.9000000000 142 9376 89 46 954.0300000000 957.4000000000 3.3700000000 1 10327 1.0000000000 1 1 955.9000000000 100.0000000000 46 100 105.9565217391 False False 88 77 94 75 100 75 136 93 84 94 109 140 99 102 123 96 90 198 96 100 161 95 88 87 98 93 112 96 102 167 98 83 144 86 138 159 82 90 61 61 109 91 167 129 153 55 9377 959.5500000000 142 9377 58 55 959.0300000000 959.9700000000 0.9400000000 3 13869 1.0000000000 1 1 959.5500000000 100.0000000000 55 100 328.5818181818 False False 483 741 1411 345 311 312 277 100 235 256 251 234 174 319 238 299 331 289 223 220 335 1012 262 302 308 225 197 288 263 299 338 269 346 335 428 322 581 183 247 321 328 289 283 194 331 265 179 179 282 320 554 325 301 147 185 9378 964.9100000000 142 9378 55 55 964.4500000000 965.3300000000 0.8800000000 7 7230 1.0000000000 1 1 964.9100000000 100.0000000000 55 100 1007.6363636363 False False 1049 1043 1589 1216 815 1321 815 742 1331 983 934 1026 971 773 1054 1059 1228 706 1123 1605 897 968 1096 670 1200 1162 819 783 955 946 840 1288 1057 908 1007 1363 1343 943 753 1014 908 1192 1004 952 863 1194 518 458 630 1228 872 1232 909 1054 1011 9379 972.6700000000 142 9379 59 50 971.7500000000 973.2000000000 1.4500000000 8 5601 1.0000000000 1 1 972.6700000000 100.0000000000 50 100 175.2000000000 False False 157 136 166 203 158 167 210 130 98 167 168 160 198 182 204 88 88 164 526 188 245 213 243 204 215 486 221 150 139 159 114 213 174 161 77 171 156 184 73 132 165 184 79 152 151 127 78 174 195 167 9380 976.3500000000 142 9380 52 45 975.2100000000 977.5200000000 2.3100000000 9 9942 1.0000000000 1 1 976.3500000000 100.0000000000 45 100 284.9333333333 False False 307 351 317 357 353 216 270 353 247 295 315 258 229 355 251 309 268 283 229 329 289 278 306 189 212 245 237 321 341 294 273 288 272 203 360 269 304 170 235 342 287 308 315 281 311 dbf497d1-4529-4457-841e-9d33cdf22b1c Decane, n- Alkane M000515 101 n- C10H22 InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3 124-18-5 ChEBI:41808 dbf497d1-4529-4457-841e-9d33cdf22b1c Decane, n- A100003 101 C10H22 124-18-5 True False False 1 9381 1000.0000000000 142 9381 55 55 999.7700000000 1000.1700000000 0.4000000000 17 6251 0.8571428571 5 7 1000.0000000000 151.6053708109 55 100 2315.5272727272 False False 2318 1965 2167 2434 2125 2573 2167 2366 2386 3115 2668 2196 2292 2358 2358 2433 2260 2218 2680 1374 2247 2351 2568 2132 2582 2376 2494 2202 2512 2390 2344 2505 2625 2148 2257 2682 2130 2441 2346 2423 2565 2480 2732 2422 2040 2529 2273 1826 1616 1874 1735 2611 2221 2090 2132 9382 1015.0200000000 142 9382 55 43 1014.4100000000 1015.6800000000 1.2700000000 24 12226 1.0000000000 1 1 1015.0200000000 100.0000000000 43 100 100.2093023255 False False 69 72 151 104 186 118 55 63 167 67 126 87 198 63 74 133 92 67 63 73 53 77 163 55 101 196 201 184 57 69 76 56 52 92 99 73 126 148 80 66 72 70 115 9383 1084.8200000000 142 9383 7 7 1084.7600000000 1084.9600000000 0.2000000000 48 10882 1.0000000000 1 1 1084.8200000000 100.0000000000 7 100 68.5714285714 False False 57 66 91 73 64 63 66 9384 1116.8400000000 142 9384 37 32 1115.6600000000 1117.6000000000 1.9400000000 63 14560 1.0000000000 1 1 1116.8400000000 100.0000000000 32 100 138.4687500000 False False 419 473 118 137 72 63 102 148 261 87 64 101 163 81 99 145 128 271 123 119 95 111 91 119 66 183 57 60 197 76 109 93 9385 1131.3500000000 142 9385 26 23 1130.6000000000 1132.1800000000 1.5800000000 70 1868 1.0000000000 2 3 1131.3300000000 113.6354138584 23 100 130.6521739130 False False 153 87 76 395 90 61 126 75 187 57 156 55 201 65 87 202 103 140 78 110 127 236 138 9386 1146.6800000000 142 9386 57 55 1146.2800000000 1148.3100000000 2.0300000000 72 6532 1.0000000000 1 1 1146.6800000000 100.0000000000 55 100 866.0000000000 False False 1395 2086 1515 687 954 895 684 110 847 116 679 547 105 1030 193 1049 873 697 639 755 144 2144 1845 1029 1710 655 1341 781 1135 754 1137 882 1661 682 1255 934 1547 435 750 603 885 800 1003 504 1003 119 472 169 658 881 721 1138 807 501 689 9387 1162.3300000000 142 9387 57 55 1161.8400000000 1162.7400000000 0.9000000000 78 4729 4.0000000000 1 1 1162.3300000000 100.0000000000 55 100 170.0545454545 False False 115 187 123 165 154 94 111 258 133 172 209 338 144 128 204 158 114 175 357 135 191 118 126 141 150 294 139 119 119 168 101 150 124 192 130 164 160 249 170 206 102 153 139 317 152 171 342 244 86 76 182 126 148 285 145 9388 1178.7000000000 142 9388 41 41 1178.2100000000 1179.4800000000 1.2700000000 86 3778 2.0000000000 1 2 1178.5600000000 118.7859430159 41 100 2539.2439024390 False False 4413 2612 1862 2018 799 1576 3777 454 1853 893 1102 430 54 3220 5818 6882 4440 9854 5691 386 2937 2488 4480 511 5414 375 2642 1403 3063 365 936 3239 1093 3903 3945 1116 966 4299 1564 400 836 9389 1182.8800000000 142 9389 20 18 1182.2700000000 1183.4400000000 1.1700000000 88 7835 1.0000000000 1 1 1182.8800000000 100.0000000000 18 100 72.0555555555 False False 68 58 72 89 90 65 71 74 64 74 109 62 57 75 66 88 61 54 9390 1188.8100000000 142 9390 55 55 1188.4500000000 1189.3000000000 0.8500000000 89 11572 1.0000000000 1 1 1188.8100000000 100.0000000000 55 100 521.7636363636 False False 600 672 363 639 601 435 406 451 549 518 523 504 422 501 494 599 351 534 495 373 512 602 611 567 640 425 617 587 623 524 570 443 576 571 604 445 478 398 466 608 562 579 637 497 666 510 454 430 460 432 672 577 459 447 418 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane Alkane M000424 101 n- C12H26 InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 112-40-3 ChEBI:28817 C08374 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane A120001 101 C12H26 112-40-3 True False False 1 9391 1200.0000000000 142 9391 55 55 1199.7100000000 1200.3800000000 0.6700000000 93 4641 0.9375000000 16 16 1200.0000000000 100.0000000000 55 100 324.4545454545 False False 346 341 326 377 314 328 265 308 343 322 285 319 283 345 304 376 259 341 368 220 362 361 382 329 362 369 410 300 380 329 270 359 392 324 357 320 329 279 340 281 409 336 340 313 314 292 279 318 199 226 337 351 333 324 269 9392 1207.3000000000 142 9392 14 10 1206.7800000000 1208.0700000000 1.2900000000 95 5409 1.0000000000 2 2 1206.2900000000 100.0000000000 10 100 72.4000000000 False False 82 63 54 95 76 90 57 60 77 70 9393 1241.6000000000 142 9393 23 15 1241.1600000000 1242.7200000000 1.5600000000 110 7531 1.0000000000 1 1 1241.6000000000 100.0000000000 15 100 94.8666666666 False False 82 112 121 117 60 66 158 113 60 59 74 106 104 92 99 9394 1248.6600000000 142 9394 16 12 1247.9700000000 1249.3500000000 1.3800000000 113 5727 1.0000000000 1 1 1248.6600000000 100.0000000000 12 100 76.5000000000 False False 71 61 53 109 97 85 55 59 72 97 88 71 9395 1253.1100000000 142 9395 48 48 1252.4400000000 1253.9600000000 1.5200000000 114 4352 0.9122807017 49 57 1253.0500000000 232.1911849951 48 100 567.7083333333 False False 536 1033 325 804 554 495 469 822 407 247 697 653 453 512 326 564 598 919 615 851 264 871 546 633 720 652 609 948 563 416 702 441 168 730 568 807 561 672 214 818 198 425 451 401 712 597 303 380 9396 1259.4400000000 142 9396 61 55 1258.9100000000 1259.9700000000 1.0600000000 118 8499 1.0000000000 1 1 1259.4400000000 100.0000000000 55 100 242.2909090909 False False 191 293 195 288 249 193 238 247 264 252 235 312 238 165 196 231 214 249 332 188 252 244 227 209 257 321 257 288 242 231 202 235 228 269 243 237 208 322 279 293 225 247 260 186 232 219 199 233 242 206 231 259 247 280 246 9397 1272.4000000000 142 9397 45 27 1271.8000000000 1273.4000000000 1.6000000000 121 3280 0.5000000000 3 4 1272.1100000000 118.9418316505 27 100 82.2222222222 False False 76 63 73 67 62 82 72 56 115 125 136 73 109 88 53 75 101 114 77 56 84 89 103 60 62 71 78 9398 1277.3400000000 142 9398 35 25 1276.6400000000 1278.1500000000 1.5100000000 125 10991 1.0000000000 1 1 1277.3400000000 100.0000000000 25 100 77.9200000000 False False 106 90 75 79 59 54 62 107 63 100 64 58 65 84 94 91 76 75 71 73 94 79 67 67 95 9399 1286.0800000000 142 9399 24 18 1285.5500000000 1287.0500000000 1.5000000000 127 4309 3.0000000000 1 1 1286.0800000000 100.0000000000 18 100 123.1111111111 False False 67 263 108 132 60 56 186 158 196 73 89 151 162 57 139 189 69 61 9400 1296.2300000000 142 9400 55 52 1295.7700000000 1296.9700000000 1.2000000000 130 2011 1.0000000000 1 3 1296.2000000000 2140.2554975089 52 100 215416.7500000000 False False 195862 198691 995721 77263 72274 328668 707686 176917 76518 4283 204543 560 70852 1032845 27267 5973 948049 288 264884 309679 136596 549267 6496 189840 28114 137751 71498 550816 32578 181369 27179 126852 275377 490084 52485 27870 39288 152323 63115 227962 4877 130722 90 7016 119 791031 751934 183674 92441 32199 4396 137489 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 9401 1319.2400000000 142 9401 52 48 1318.9700000000 1319.8300000000 0.8600000000 140 3075 0.9473684210 54 57 1319.2300000000 179.8508511897 48 100 349.2500000000 False False 66 193 76 403 252 308 454 304 374 355 305 383 430 257 401 442 111 393 405 417 522 441 319 533 357 325 322 513 364 199 344 91 539 198 446 406 416 307 484 362 404 458 326 181 289 437 465 387 9402 1337.3000000000 142 9402 29 27 1336.9600000000 1337.8300000000 0.8700000000 147 4638 1.0000000000 1 1 1337.3000000000 100.0000000000 27 100 76.5185185185 False False 97 61 65 75 79 55 78 103 69 112 61 62 64 61 124 68 66 65 73 72 79 75 82 65 62 59 134 9403 1344.9900000000 142 9403 54 43 1344.4000000000 1345.6900000000 1.2900000000 153 3510 2.0000000000 1 1 1344.9900000000 100.0000000000 43 100 106.0697674418 False False 65 126 80 120 98 96 107 182 58 106 110 129 145 120 78 96 86 211 99 133 81 107 100 77 60 110 54 105 64 163 98 75 82 95 177 124 206 59 73 93 83 137 93 9404 1350.1100000000 142 9404 53 48 1349.6000000000 1350.7300000000 1.1300000000 154 4222 25.0000000000 1 1 1350.1100000000 100.0000000000 48 100 399.6250000000 False False 191 352 601 183 220 639 866 271 281 129 633 362 1739 154 109 1617 229 304 364 691 138 276 184 395 248 562 216 227 153 265 616 347 417 258 155 283 201 513 109 228 113 1088 1093 244 295 261 89 273 a740a769-d4df-406c-9771-a8916684f667 Alanine, 3-cyano- Acid (Amino) M000466 101 L- C4H6N2O2 InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 6232-19-5 ChEBI:16934 C02512 6f2e852b-153f-42ae-b3be-77899515bfc5 Alanine, 3-cyano- (2TMS) A138005 101 C10H22N2O2Si2 True False False 1 9405 1368.3700000000 142 9405 51 48 1367.7500000000 1368.5900000000 0.8400000000 161 2867 0.4000000000 3 10 1368.4500000000 2692.9211443195 48 100 880.2083333333 False False 137 276 1714 707 849 1190 1363 450 902 217 1722 713 2805 615 73 2635 197 143 1005 1157 186 170 784 1588 1005 1171 696 243 599 776 1320 562 1568 492 562 827 699 1170 168 528 672 2715 2190 484 488 880 71 766 9406 1375.0800000000 142 9406 9 9 1375.0100000000 1375.3900000000 0.3800000000 163 4120 0.1250000000 22 24 1375.2600000000 116.2788031564 9 100 88.4444444444 False False 75 73 111 113 53 72 95 70 134 9407 1378.4600000000 142 9407 9 7 1378.1400000000 1378.9500000000 0.8100000000 165 14256 1.0000000000 1 1 1378.4600000000 100.0000000000 7 100 80.4285714285 False False 61 76 67 161 74 65 59 9408 1390.3800000000 142 9408 11 9 1389.7100000000 1390.7500000000 1.0400000000 171 7484 1.0000000000 1 1 1390.3800000000 100.0000000000 9 100 70.1111111111 False False 84 57 58 81 62 85 65 62 77 9409 1418.4600000000 142 9409 60 48 1417.9000000000 1418.9000000000 1.0000000000 187 1824 2.0000000000 1 1 1418.4600000000 100.0000000000 48 100 113.3541666666 False False 105 120 119 98 137 132 136 117 91 105 96 126 140 116 140 79 113 129 131 131 112 129 85 75 111 110 120 80 112 67 126 86 151 144 114 111 75 127 99 111 88 137 131 139 127 104 95 114 9410 1421.2200000000 142 9410 9 8 1421.0000000000 1421.7000000000 0.7000000000 188 3461 2.0000000000 2 2 1421.0800000000 100.0000000000 8 100 125.2500000000 False False 156 86 126 170 146 96 52 170 9411 1428.4200000000 142 9411 36 30 1427.8800000000 1428.9300000000 1.0500000000 192 8822 1.0000000000 1 1 1428.4200000000 100.0000000000 30 100 68.3333333333 False False 67 100 74 61 62 88 56 61 61 62 67 72 72 63 61 81 69 65 57 64 71 67 71 67 80 58 68 55 70 80 9412 1442.1100000000 142 9412 59 45 1441.5400000000 1442.7400000000 1.2000000000 196 12812 1.0000000000 1 1 1442.1100000000 100.0000000000 45 100 90.5777777777 False False 73 89 101 73 96 90 69 96 76 68 101 91 87 144 191 78 83 77 82 129 71 102 74 64 107 83 83 122 97 130 80 66 80 66 65 70 70 72 159 130 94 86 70 61 80 9413 1453.0800000000 142 9413 49 47 1452.7600000000 1453.5400000000 0.7800000000 201 11304 1.0000000000 1 1 1453.0800000000 100.0000000000 47 100 174.3617021276 False False 106 368 85 204 166 177 174 124 216 151 155 167 198 227 245 190 218 102 92 209 139 202 182 94 137 260 216 159 117 97 89 183 212 243 151 131 147 282 192 177 202 149 125 136 169 214 216 9414 1455.5100000000 142 9414 19 19 1455.1800000000 1455.9800000000 0.8000000000 202 14872 1.0000000000 1 1 1455.5100000000 100.0000000000 19 100 105.0000000000 False False 113 80 131 110 71 155 165 61 70 191 95 64 69 60 73 83 127 188 89 9415 1462.9400000000 142 9415 48 48 1462.6300000000 1463.3600000000 0.7300000000 206 1054 4.0000000000 1 1 1462.9400000000 100.0000000000 48 100 781.6041666666 False False 486 1214 635 725 697 764 903 965 608 910 1034 736 771 736 850 1459 578 681 1020 1129 807 1261 844 779 595 862 707 757 657 636 545 275 727 753 680 870 733 747 784 1055 657 776 753 589 864 638 650 615 9416 1470.3000000000 142 9416 41 31 1469.5400000000 1470.7900000000 1.2500000000 210 7192 1.0000000000 1 1 1470.3000000000 100.0000000000 31 100 87.5806451612 False False 68 158 96 78 76 59 65 94 72 66 70 88 170 104 135 156 63 77 88 71 114 62 58 79 65 84 123 71 72 63 70 9417 1475.7800000000 142 9417 52 49 1475.4100000000 1476.5400000000 1.1300000000 211 623 17.7500000000 4 4 1475.7600000000 101.5077301282 49 100 380.6122448979 False False 141 293 195 316 360 333 206 169 385 1121 247 73 224 249 529 1186 312 175 236 163 253 1069 229 548 379 227 142 491 226 311 93 330 74 1036 507 304 215 278 150 1070 248 851 263 310 167 260 396 1003 307 9418 1500.0000000000 142 9418 55 55 1499.5700000000 1500.9700000000 1.4000000000 221 9782 1.0000000000 1 1 1500.0000000000 100.0000000000 55 100 670.7636363636 False False 617 717 1143 731 625 852 814 295 643 403 550 621 384 739 519 564 903 561 507 1638 604 654 542 592 655 701 714 634 715 643 674 696 642 624 595 719 674 824 611 525 707 679 628 614 608 217 471 500 1620 1072 522 545 670 618 557 9419 1507.8600000000 142 9419 40 39 1507.2400000000 1508.3400000000 1.1000000000 226 3612 2.0000000000 1 3 1507.9800000000 384.0823772876 39 100 432.6153846153 False False 461 454 232 516 648 299 335 444 202 736 275 103 1122 201 249 191 557 188 295 306 427 107 69 480 2377 412 118 422 378 263 93 195 393 1188 851 235 684 106 260 9420 1515.3500000000 142 9420 33 28 1513.1600000000 1516.0800000000 2.9200000000 229 12212 1.0000000000 1 1 1515.3500000000 100.0000000000 28 100 89.3928571428 False False 91 57 94 68 96 72 91 63 121 215 79 102 111 72 56 62 73 75 75 103 68 91 75 58 98 137 56 144 9421 1522.2300000000 142 9421 82 53 1521.3800000000 1524.3700000000 2.9900000000 232 10685 1.0000000000 1 1 1522.2300000000 100.0000000000 53 100 537.8490566037 False False 644 1773 79 313 218 249 230 71 312 213 361 257 95 322 205 380 540 323 83 2990 3531 169 1947 346 188 356 2401 210 199 291 2637 136 1090 313 96 353 286 313 192 233 256 329 274 153 288 76 299 287 479 258 286 406 170 9422 1527.7800000000 142 9422 48 48 1527.2400000000 1528.2000000000 0.9600000000 234 4183 2.0000000000 1 1 1527.7800000000 100.0000000000 48 100 1094.6041666666 False False 384 552 254 1710 1507 985 424 998 1567 2258 857 958 132 1981 2939 229 168 264 938 331 2010 1238 1843 698 1171 557 1696 279 1891 363 1267 275 463 1763 2123 887 1663 723 2483 1453 1060 455 377 416 1089 1402 2624 836 9423 1538.0600000000 142 9423 46 44 1537.7100000000 1538.5300000000 0.8200000000 240 6407 1.0000000000 1 2 1538.0400000000 189.5457269158 44 100 820.7954545454 False False 193 421 1664 760 575 979 1313 864 523 1061 742 1798 393 2351 587 519 693 1343 181 356 698 1046 770 990 642 959 160 457 797 597 1324 573 181 1128 687 797 580 363 1790 1785 330 619 994 532 9424 1552.6400000000 142 9424 50 48 1552.1800000000 1553.1100000000 0.9300000000 248 3980 9.0000000000 1 1 1552.6400000000 100.0000000000 48 100 231.2291666666 False False 297 498 349 220 265 186 289 240 176 191 297 225 251 168 122 237 461 278 307 272 215 283 178 308 220 285 201 267 193 188 207 206 102 112 176 252 181 220 148 256 117 295 282 210 231 161 104 172 9425 1570.4100000000 142 9425 50 48 1570.0400000000 1570.7500000000 0.7100000000 256 63 6.0000000000 1 1 1570.4100000000 100.0000000000 48 100 308.9375000000 False False 128 346 204 270 183 313 351 407 254 256 248 267 395 278 275 591 241 679 517 407 342 570 282 185 371 367 257 682 305 216 295 215 249 241 301 376 290 269 191 359 216 311 325 142 233 182 207 240 9426 1583.3500000000 142 9426 49 49 1583.0700000000 1583.8300000000 0.7600000000 262 2556 0.6764705882 1 34 1583.4800000000 33458.7659166024 49 100 43553.1224489796 False False 67447 144950 5356 62371 97734 965 1044 100745 5960 1121 22582 210 17288 1100 33996 817 2910 130 86941 122072 155729 104594 887 79439 11077 93995 122099 10908 18275 80361 24154 104406 3747 12904 22134 30884 64678 34512 127317 1451 66038 502 1496 1585 119669 49373 13019 690 2441 9427 1599.3200000000 142 9427 52 48 1598.9800000000 1599.9200000000 0.9400000000 272 3907 1.8000000000 3 5 1599.3900000000 130.7935214861 48 100 325.7708333333 False False 235 370 432 345 317 370 216 250 328 317 285 294 232 368 481 248 273 268 211 304 344 309 365 388 267 282 361 259 505 230 329 255 281 391 506 348 456 272 490 347 284 380 252 231 310 355 459 237 9428 1607.3000000000 142 9428 14 12 1606.7200000000 1607.5700000000 0.8500000000 273 11499 1.0000000000 1 1 1607.3000000000 100.0000000000 12 100 2919.0000000000 False False 167 31003 156 563 463 1141 67 98 865 90 237 178 9429 1612.2000000000 142 9429 50 48 1611.5300000000 1612.7500000000 1.2200000000 276 364 14.5000000000 1 2 1612.2800000000 146.9467076943 48 100 379.3750000000 False False 67 251 277 346 202 501 554 392 290 314 428 382 841 269 304 898 260 210 186 461 631 167 401 431 275 433 496 247 206 106 479 118 1137 453 223 400 304 349 233 222 463 766 687 124 302 546 250 328 9430 1616.6400000000 142 9430 10 7 1616.2800000000 1617.1000000000 0.8200000000 277 13863 1.0000000000 1 1 1616.6400000000 100.0000000000 7 100 69.4285714285 False False 75 90 51 84 61 55 70 9431 1644.8800000000 142 9431 54 44 1644.0000000000 1645.6200000000 1.6200000000 289 848 6.0000000000 1 1 1644.8800000000 100.0000000000 44 100 159.7272727272 False False 180 228 133 82 198 137 244 147 80 67 171 150 154 85 225 234 227 223 312 62 140 99 205 156 245 80 191 104 199 175 146 69 92 183 105 219 59 194 248 162 172 252 103 91 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 9432 1665.0200000000 142 9432 48 48 1664.4900000000 1665.4700000000 0.9800000000 296 2415 0.8000000000 18 60 1665.0100000000 1006.4309503588 48 100 2621.3125000000 False False 604 1398 5358 2847 2006 3456 2253 2021 2230 2607 2996 2308 3703 2534 3301 3779 1377 1602 1449 2611 3691 1683 4337 4581 2149 1977 3826 1015 1325 849 4552 624 5565 3634 2362 2683 3136 2201 2129 2030 2710 3966 3178 328 2357 4211 2898 1386 9433 1690.6700000000 142 9433 10 9 1690.2800000000 1691.0000000000 0.7200000000 309 9660 1.0000000000 1 1 1690.6700000000 100.0000000000 9 100 65.8888888888 False False 58 73 69 59 59 57 70 90 58 9434 1698.7800000000 142 9434 61 54 1698.3400000000 1699.2700000000 0.9300000000 315 3187 0.1739130434 1 23 1698.6900000000 431.0974649322 54 100 192.4259259259 False False 289 500 380 165 148 199 185 99 207 105 154 105 71 199 161 212 134 240 149 60 460 196 145 224 202 164 155 230 184 183 206 198 123 202 238 327 206 232 147 190 185 251 150 123 130 110 139 160 123 228 247 212 235 124 9435 1707.7600000000 142 9435 53 53 1707.3900000000 1708.0500000000 0.6600000000 319 12068 1.0000000000 1 1 1707.7600000000 100.0000000000 53 100 426.6037735849 False False 549 633 456 290 480 492 438 336 536 400 447 585 273 340 324 290 396 445 502 429 519 348 492 252 605 605 568 566 477 349 217 388 317 538 148 488 526 432 261 556 535 249 548 533 341 457 249 296 463 347 303 517 479 9436 1716.1200000000 142 9436 52 38 1715.5400000000 1716.6700000000 1.1300000000 322 4902 0.3333333333 4 9 1716.0200000000 133.5352215208 38 100 96.3947368421 False False 60 75 141 69 87 102 103 124 151 167 84 71 88 55 72 94 126 121 76 70 122 127 80 180 61 83 119 66 115 83 57 65 101 90 109 119 76 74 9437 1720.5200000000 142 9437 45 37 1719.8500000000 1720.8600000000 1.0100000000 324 3115 2.3333333333 2 3 1720.5000000000 100.0000000000 37 100 117.2702702702 False False 108 53 150 92 106 93 113 163 88 157 167 96 85 106 120 103 242 59 219 154 84 135 206 88 104 113 101 121 112 98 128 92 88 88 126 80 101 9438 1733.7000000000 142 9438 12 12 1733.4700000000 1734.1700000000 0.7000000000 330 13227 1.0000000000 1 1 1733.7000000000 100.0000000000 12 100 69.6666666666 False False 101 59 72 91 60 60 65 68 63 64 81 52 9439 1736.8200000000 142 9439 10 9 1736.3100000000 1737.1100000000 0.8000000000 331 6333 1.0000000000 1 1 1736.8200000000 100.0000000000 9 100 73.4444444444 False False 72 83 77 79 54 56 75 82 83 9440 1745.5200000000 142 9440 48 47 1745.2000000000 1745.8500000000 0.6500000000 333 2243 2.0000000000 1 1 1745.5200000000 100.0000000000 47 100 247.4255319148 False False 164 77 196 274 261 271 323 420 241 90 323 328 279 218 125 144 182 289 289 569 154 174 238 410 253 215 289 402 144 244 342 185 150 363 131 223 233 325 180 275 184 191 297 267 289 190 218 9441 1752.5800000000 142 9441 58 47 1751.7200000000 1753.4100000000 1.6900000000 335 4702 0.6666666666 3 3 1752.6700000000 104.9026677013 47 100 94.1914893617 False False 118 202 85 94 82 77 106 106 70 96 64 84 114 75 66 119 87 150 95 276 78 92 79 93 71 88 79 97 77 129 77 105 81 74 65 77 75 84 103 73 56 82 97 130 65 59 75 9442 1756.7800000000 142 9442 38 30 1756.2300000000 1757.3900000000 1.1600000000 337 11820 1.0000000000 1 2 1756.7900000000 100.0000000000 30 100 85.7333333333 False False 73 63 92 58 82 80 88 98 128 116 96 70 100 82 89 105 71 69 89 103 146 54 59 94 84 72 66 78 89 78 9443 1760.6000000000 142 9443 19 16 1759.9700000000 1761.0700000000 1.1000000000 338 11569 1.0000000000 1 1 1760.6000000000 100.0000000000 16 100 79.8750000000 False False 108 75 61 57 73 83 66 74 85 86 141 84 83 63 80 59 9444 1765.4600000000 142 9444 54 47 1764.8700000000 1766.1900000000 1.3200000000 339 3705 1.5000000000 1 2 1765.4200000000 195.0814046896 47 100 244.5957446808 False False 134 120 315 132 344 141 153 293 297 245 200 270 207 604 175 139 91 109 198 461 112 454 358 152 140 393 86 175 54 387 83 544 373 280 225 390 187 298 132 269 234 158 54 211 478 479 162 9445 1775.2200000000 142 9445 32 26 1774.3600000000 1775.8300000000 1.4700000000 340 8206 1.0000000000 2 2 1775.1000000000 100.0000000000 26 100 80.8076923076 False False 63 106 66 73 74 79 85 78 92 60 90 102 58 116 95 64 87 121 73 84 82 67 76 58 86 66 9446 1789.5200000000 142 9446 55 44 1788.9800000000 1790.1400000000 1.1600000000 345 6957 0.5000000000 2 4 1789.5200000000 110.5556358731 44 100 156.6363636363 False False 81 146 112 219 164 164 111 158 151 168 191 188 208 192 142 165 127 214 138 196 127 123 142 182 130 186 62 183 71 227 193 157 125 192 128 139 174 181 127 121 173 199 156 159 9447 1800.0000000000 142 9447 48 46 1799.4600000000 1800.3400000000 0.8800000000 347 5685 1.0000000000 1 1 1800.0000000000 100.0000000000 46 100 501.6956521739 False False 223 217 537 277 297 445 886 540 1023 741 367 1058 459 537 455 493 1123 624 646 581 563 219 215 496 356 486 560 484 243 362 163 478 425 567 342 695 430 865 323 992 553 453 204 455 337 283 9448 1802.5500000000 142 9448 29 29 1802.1500000000 1803.0900000000 0.9400000000 347 9872 1.0000000000 1 1 1802.5500000000 100.0000000000 29 100 754.0689655172 False False 258 773 557 122 1468 1591 1907 344 748 1868 2107 57 1297 165 853 168 398 212 1525 453 270 293 220 1372 652 237 722 1057 174 9449 1803.7600000000 142 9449 38 38 1803.4900000000 1804.2300000000 0.7400000000 347 8463 1.0000000000 1 1 1803.7600000000 100.0000000000 38 100 3162.8947368421 False False 7675 14006 35488 199 155 1567 236 214 1088 1848 192 20237 333 357 1332 391 4186 213 1470 240 253 4785 259 12146 144 268 132 186 274 1359 106 422 1411 6498 118 133 94 175 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 9450 1811.6100000000 142 9450 48 48 1811.3400000000 1812.5000000000 1.1600000000 348 162 0.9237288135 64 118 1811.6000000000 608.6264553485 48 100 4793.4375000000 False False 4678 4468 4498 4126 4530 4201 4467 4429 5454 5951 4608 4199 4542 4531 7694 4500 4828 4431 4523 4359 6527 4463 5501 4596 4222 4229 4689 4509 4473 4488 4225 4809 6490 4839 4901 4368 4466 4508 6307 4474 5708 4075 4440 4554 4429 4774 5756 4248 9451 1815.6100000000 142 9451 28 27 1814.9900000000 1816.2300000000 1.2400000000 348 217 4.0000000000 1 1 1815.6100000000 100.0000000000 27 100 3372.3333333333 False False 3924 584 6560 643 2903 499 3242 3551 3887 3735 4773 4101 4671 3631 3449 3600 3815 3466 638 4337 3407 3923 3444 2964 3539 3913 3854 9452 1839.7200000000 142 9452 47 47 1839.2200000000 1840.1100000000 0.8900000000 358 1947 19.0000000000 1 1 1839.7200000000 100.0000000000 47 100 518.5957446808 False False 408 512 442 632 621 543 474 258 466 779 460 739 544 452 484 515 532 553 478 405 627 679 885 530 502 566 640 414 538 552 283 403 485 519 657 693 460 314 527 338 469 761 140 574 697 327 497 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 9453 1848.4000000000 142 9453 49 48 1848.0500000000 1848.7600000000 0.7100000000 362 2151 0.8630136986 53 73 1848.4500000000 229.2185468849 48 100 676.2708333333 False False 920 2254 1049 360 374 459 296 521 292 876 382 232 672 668 620 567 3998 869 396 501 1033 458 499 601 414 382 614 811 158 983 369 867 992 371 446 555 469 363 930 502 588 583 348 704 436 540 650 489 9454 1857.5400000000 142 9454 48 47 1857.0600000000 1857.9100000000 0.8500000000 365 6271 1.0000000000 1 1 1857.5400000000 100.0000000000 47 100 527.8510638297 False False 653 1958 871 113 209 399 93 432 291 735 292 99 304 631 388 373 3433 684 337 494 879 414 247 286 375 125 438 640 646 125 699 920 278 315 393 323 187 849 428 532 532 178 483 238 533 581 376 9455 1866.4000000000 142 9455 46 38 1865.7500000000 1867.2500000000 1.5000000000 370 47 1.0000000000 1 3 1866.2800000000 155.5950929286 38 100 89.1052631578 False False 90 69 81 105 90 79 64 83 93 96 128 109 63 86 69 112 91 102 113 167 73 78 86 93 64 60 89 65 54 87 116 79 75 66 112 106 115 78 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 9456 1874.7200000000 142 9456 48 48 1874.3800000000 1875.0700000000 0.6900000000 372 733 0.8484848484 26 33 1874.6900000000 180.2121964862 48 100 516.5208333333 False False 814 1513 670 285 277 357 277 468 149 442 328 212 426 432 446 410 2602 1486 326 276 605 312 349 636 252 347 400 1338 208 742 283 676 678 246 309 375 309 290 555 377 355 418 246 672 332 426 498 363 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane Alkane M000543 101 n- C19H40 InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 ChEBI:32927 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane A190001 101 C19H40 True False False 1 9457 1900.0000000000 142 9457 55 55 1899.7300000000 1900.1500000000 0.4200000000 382 5279 1.0000000000 34 34 1900.0000000000 100.0000000000 55 100 1405.8363636363 False False 1492 1450 1417 1515 1298 1472 1313 946 1590 1342 1289 1557 845 1434 1240 1388 1629 1415 1357 1461 1490 1618 1583 1395 1528 1593 1481 1646 1442 1173 1213 1669 1522 1531 1410 1445 1626 1512 1394 1351 1497 1504 1538 1377 1380 1097 1191 936 1502 1345 1452 1465 1416 1431 1118 9458 1908.2800000000 142 9458 60 45 1907.3900000000 1909.1600000000 1.7700000000 385 6814 2.0000000000 1 1 1908.2800000000 100.0000000000 45 100 116.9333333333 False False 212 433 259 81 64 78 97 112 119 87 76 81 115 118 110 127 407 78 100 90 84 89 91 95 85 58 104 91 136 71 252 68 81 110 78 113 62 88 60 104 78 153 79 96 92 9459 1916.1100000000 142 9459 42 35 1915.3000000000 1917.0100000000 1.7100000000 387 2731 3.2000000000 4 5 1916.1900000000 106.3235715661 35 100 436.7428571428 False False 1481 3156 676 128 97 82 367 63 352 107 187 262 1202 87 139 77 73 424 492 399 484 75 1135 65 1491 61 67 361 74 319 104 66 876 135 122 9460 1929.6400000000 142 9460 58 45 1929.1900000000 1930.3900000000 1.2000000000 391 7690 1.0000000000 1 2 1929.6300000000 104.4924750660 45 100 129.1111111111 False False 92 134 88 109 115 109 114 81 191 129 111 139 158 139 156 118 107 116 203 137 122 147 167 109 74 113 122 141 149 138 140 117 147 110 149 95 141 109 132 100 186 127 168 118 143 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 9461 1939.9300000000 142 9461 48 48 1939.1800000000 1940.5100000000 1.3300000000 397 1378 0.7956204379 75 137 1939.9200000000 684.7983714701 48 100 3416.6250000000 False False 4134 5290 3819 2881 3445 3118 4541 5253 1442 1149 3751 3333 4500 2549 1079 6018 3432 5248 5622 5820 1166 5773 2065 3690 4307 5303 2274 5496 2576 3942 2586 4044 1020 2350 2902 4532 2633 4473 985 5193 857 3228 3569 3281 3542 2137 837 2813 9462 1962.0200000000 142 9462 8 7 1961.7000000000 1962.3200000000 0.6200000000 403 4819 0.6000000000 2 5 1961.7800000000 103.0067883207 7 100 92.0000000000 False False 76 158 131 67 61 82 69 9463 1977.6600000000 142 9463 71 43 1976.7400000000 1979.0300000000 2.2900000000 407 9655 1.0000000000 1 1 1977.6600000000 100.0000000000 43 100 88.8837209302 False False 89 146 104 74 87 96 92 90 62 83 101 98 103 69 89 102 58 96 84 110 100 79 90 75 90 96 81 97 93 68 62 63 68 87 84 114 101 139 99 69 62 86 86 9464 1986.5000000000 142 9464 42 32 1985.8000000000 1987.1800000000 1.3800000000 411 714 3.0000000000 1 1 1986.5000000000 100.0000000000 32 100 93.9062500000 False False 74 192 89 81 70 72 79 88 74 91 99 143 97 137 128 135 140 94 78 111 93 80 94 65 73 70 93 84 89 63 58 71 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 9465 1997.3400000000 142 9465 47 47 1997.0400000000 1997.8100000000 0.7700000000 413 453 0.8606557377 103 122 1997.3900000000 178.8222543800 47 100 761.6170212765 False False 1313 1834 524 670 712 910 880 330 564 1043 740 656 547 684 815 1620 810 802 261 752 1256 665 986 533 758 657 1116 769 896 629 692 717 451 632 703 492 668 720 893 340 628 874 1058 729 569 442 456 9466 2033.1900000000 142 9466 47 36 2032.4000000000 2033.8100000000 1.4100000000 425 10767 1.0000000000 1 1 2033.1900000000 100.0000000000 36 100 115.2500000000 False False 117 121 140 121 76 117 112 152 182 103 197 124 121 68 113 134 64 74 236 97 75 82 90 72 152 143 65 88 133 157 71 113 129 88 114 108 9467 2070.8000000000 142 9467 48 48 2070.3100000000 2071.2900000000 0.9800000000 438 2804 0.8369565217 37 92 2070.8100000000 429.3745083594 48 100 974.2291666666 False False 869 1855 984 927 1050 879 1167 1040 765 888 1001 899 1142 931 651 1387 1011 1065 1219 1323 725 1190 1088 1285 788 998 955 1166 1015 624 948 934 656 913 976 996 859 926 671 1208 542 1034 1034 866 972 822 616 903 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 9468 2078.5800000000 142 9468 48 48 2077.8700000000 2078.9500000000 1.0800000000 441 3994 0.8066298342 81 181 2078.5000000000 822.5869038345 48 100 3081.7083333333 False False 1959 3640 1817 3189 2975 3032 3839 3522 3004 2697 2858 3157 3989 3449 2306 4331 1740 3969 3835 4309 2639 3984 3089 3506 3896 3601 3063 4708 3093 2130 3013 1727 2187 2663 3379 3591 3397 3273 2443 3878 1832 3157 3154 1578 2939 2992 2002 3391 9469 2089.8700000000 142 9469 51 48 2089.0600000000 2090.4100000000 1.3500000000 445 890 11.0000000000 1 1 2089.8700000000 100.0000000000 48 100 326.0000000000 False False 443 902 416 336 291 322 341 320 157 323 348 342 294 300 332 346 636 282 377 232 331 384 295 360 263 341 296 329 270 373 252 345 276 220 276 329 295 263 247 343 222 310 322 244 311 322 216 273 9470 2130.2200000000 142 9470 48 48 2129.9300000000 2130.7100000000 0.7800000000 456 2669 23.0000000000 1 1 2130.2200000000 100.0000000000 48 100 239.7291666666 False False 261 233 269 235 242 247 241 223 229 229 252 262 263 242 221 273 269 255 254 274 239 280 250 245 220 262 282 248 240 196 214 252 191 207 222 241 223 282 241 279 161 248 209 197 252 232 208 212 9471 2136.8100000000 142 9471 48 48 2136.2400000000 2137.4000000000 1.1600000000 457 1624 0.9180327868 41 61 2136.8000000000 250.6501066563 48 100 11789.3125000000 False False 12461 7455 11481 12839 11610 12092 12117 13394 11717 11802 12215 12489 12077 11755 12912 10416 11222 11401 11318 10201 12103 11119 12460 11434 12323 11034 11174 11432 11767 11847 12245 12573 11622 12198 12904 12663 12142 12323 11904 10807 9072 13210 11399 10892 13850 12079 11966 12371 9472 2151.5400000000 142 9472 20 17 2150.6200000000 2152.5300000000 1.9100000000 462 6826 1.0000000000 2 2 2151.6200000000 100.0000000000 17 100 68.4117647058 False False 90 69 57 70 59 71 54 63 96 89 74 69 60 60 56 51 75 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 9473 2200.0000000000 142 9473 55 55 2199.7000000000 2200.1800000000 0.4800000000 475 2785 0.9333333333 36 45 2200.0000000000 309.5750285590 55 100 1753.8181818181 False False 1719 1621 1819 2053 1500 1739 1766 1124 1854 1561 1560 1812 1016 1906 1532 1973 2005 1734 1895 1859 1757 1757 1890 1849 1858 1914 2080 2200 1939 1617 1405 1911 1871 1838 1530 1795 2026 1934 1708 1804 1901 1953 1816 1836 1614 1437 1448 1235 1939 1723 1948 1637 1856 1879 1507 9474 2216.2600000000 142 9474 35 27 2215.1100000000 2217.2300000000 2.1200000000 477 14355 1.0000000000 1 1 2216.2600000000 100.0000000000 27 100 74.7037037037 False False 60 107 71 59 89 71 69 67 106 68 67 70 77 102 66 83 74 74 56 75 76 64 82 73 67 73 71 9475 2243.2100000000 142 9475 48 47 2242.5900000000 2243.9100000000 1.3200000000 483 13025 1.0000000000 1 1 2243.2100000000 100.0000000000 47 100 297.1702127659 False False 297 576 534 216 306 236 308 411 215 371 283 226 210 198 338 443 528 435 470 478 282 646 245 235 173 445 249 251 255 223 190 219 131 251 220 208 139 299 296 330 141 192 299 318 201 248 202 9476 2247.9700000000 142 9476 43 43 2247.4200000000 2248.7300000000 1.3100000000 485 5924 1.0000000000 1 1 2247.9700000000 100.0000000000 43 100 339.2790697674 False False 254 220 545 277 341 389 284 445 96 258 122 604 493 180 289 121 118 100 118 658 552 119 476 246 298 229 565 293 758 292 476 493 594 219 144 366 257 784 531 165 672 74 74 9477 2255.6600000000 142 9477 20 20 2254.9300000000 2256.1900000000 1.2600000000 488 10012 1.0000000000 1 1 2255.6600000000 100.0000000000 20 100 73.2000000000 False False 76 114 89 104 58 72 77 77 71 59 65 59 63 82 69 72 55 54 55 93 9478 2262.7000000000 142 9478 8 7 2262.2300000000 2263.1200000000 0.8900000000 490 5899 1.0000000000 1 2 2262.9100000000 100.5344445187 7 100 81.2857142857 False False 66 106 86 61 109 61 80 9479 2278.2000000000 142 9479 48 48 2277.5900000000 2278.7400000000 1.1500000000 492 1585 80.0000000000 1 1 2278.2000000000 100.0000000000 48 100 5414.5000000000 False False 5120 4638 5715 5523 5050 5187 5518 5674 5103 5408 5805 5711 5914 5891 4744 5703 5545 5922 5875 5518 5018 5837 5452 6355 5749 5994 6174 5507 5697 4338 5779 4926 4538 5783 5585 5414 5669 5341 4843 5723 3565 5729 5735 4265 5158 5820 4981 5357 9480 2283.8000000000 142 9480 48 48 2283.1200000000 2284.4200000000 1.3000000000 493 2502 31.0000000000 1 1 2283.8000000000 100.0000000000 48 100 444.5208333333 False False 348 691 412 436 507 416 512 520 375 388 496 458 512 424 330 597 374 490 493 601 351 521 451 586 387 542 397 497 449 260 467 391 385 401 443 459 463 379 300 581 230 502 517 327 503 492 292 384 9481 2293.6600000000 142 9481 55 45 2292.9000000000 2294.7500000000 1.8500000000 499 3881 6.0000000000 1 1 2293.6600000000 100.0000000000 45 100 145.4000000000 False False 121 246 127 129 163 119 165 88 127 140 165 157 172 142 103 160 132 177 149 206 76 160 162 213 140 160 153 179 68 149 109 143 163 140 161 137 101 182 175 146 106 147 137 107 141 9482 2301.2200000000 142 9482 10 9 2300.6400000000 2301.4400000000 0.8000000000 500 13697 1.0000000000 1 1 2301.2200000000 100.0000000000 9 100 64.7777777777 False False 64 73 71 66 64 66 57 61 61 9483 2302.3700000000 142 9483 19 16 2301.8600000000 2303.1200000000 1.2600000000 500 7062 1.0000000000 1 1 2302.3700000000 100.0000000000 16 100 74.1875000000 False False 61 62 84 76 91 70 66 87 86 63 61 78 68 53 116 65 9484 2326.5400000000 142 9484 47 39 2325.5400000000 2327.7200000000 2.1800000000 505 1 0.2857142857 6 35 2326.5300000000 360.5332854145 39 100 192.3333333333 False False 249 201 61 84 205 515 352 218 122 615 71 330 234 91 83 353 69 76 97 119 171 91 430 74 226 227 120 549 74 74 58 71 80 68 152 243 89 141 418 9485 2351.9600000000 142 9485 49 48 2351.3400000000 2352.4300000000 1.0900000000 514 3649 4.3333333333 7 9 2351.9600000000 142.6109395096 48 100 355.3125000000 False False 555 1223 915 234 352 239 269 309 291 285 419 244 293 264 211 333 894 359 297 382 339 370 331 484 229 315 318 364 207 503 279 558 247 186 233 245 291 238 294 348 187 364 226 516 203 359 225 228 9486 2400.8600000000 142 9486 60 47 2400.0000000000 2401.6400000000 1.6400000000 525 3530 2.0000000000 1 1 2400.8600000000 100.0000000000 47 100 118.6382978723 False False 59 240 149 107 95 105 126 125 73 76 132 95 143 96 67 170 137 232 167 189 78 158 88 152 124 140 97 194 117 124 103 132 68 113 72 137 90 135 91 120 70 117 122 82 98 101 70 9487 2564.6700000000 142 9487 58 48 2563.6700000000 2565.2900000000 1.6200000000 559 12116 1.0000000000 1 2 2564.6800000000 100.5261603227 48 100 170.8750000000 False False 199 300 198 171 169 118 146 216 92 158 163 165 185 155 182 199 185 214 197 164 168 193 181 185 138 130 152 183 139 191 161 199 168 219 155 156 174 144 170 160 82 211 170 138 150 206 186 117 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 9488 2616.6200000000 142 9488 48 48 2616.0500000000 2617.0900000000 1.0400000000 569 1103 0.9310344827 45 87 2616.6300000000 1084.4091705872 48 100 7886.1041666666 False False 8118 6877 7709 8017 8052 7555 7038 7540 9007 9467 7356 71 8156 7703 8158 10935 7276 7634 7433 7262 7624 9790 7643 9049 7203 6861 7044 8750 7731 9214 7263 7443 8268 9936 9568 7366 7452 7632 7399 9283 7208 7028 7650 7789 8787 7950 9927 8311 9489 2619.4800000000 142 9489 10 10 2619.0800000000 2619.8500000000 0.7700000000 569 1128 0.4761904761 15 21 2619.6400000000 175.2146274138 10 100 5505.6000000000 False False 2726 7196 4049 9451 5119 2218 8487 4591 2834 8385 9490 2621.6600000000 142 9490 18 18 2621.3400000000 2622.6600000000 1.3200000000 569 1265 5.0000000000 1 1 2621.6600000000 100.0000000000 18 100 5005.1666666666 False False 6356 4237 4901 4695 6179 6160 5709 5782 6085 4553 1075 6358 5726 5578 6294 3196 4313 2896 9491 2657.2800000000 142 9491 57 39 2656.1400000000 2658.4200000000 2.2800000000 580 3407 0.2307692307 4 13 2657.1800000000 151.8959634555 39 100 89.3333333333 False False 102 129 53 102 89 128 81 71 68 75 84 79 70 102 62 110 100 80 110 75 67 72 87 67 105 119 112 78 62 98 102 66 90 94 76 119 156 58 86 9492 2684.8200000000 142 9492 14 11 2684.0000000000 2685.0900000000 1.0900000000 588 7178 1.0000000000 2 2 2684.6600000000 100.0000000000 11 100 63.1818181818 False False 64 58 63 56 60 68 59 69 73 53 72 9493 2719.9600000000 142 9493 58 47 2719.2200000000 2720.8200000000 1.6000000000 598 991 3.0000000000 1 1 2719.9600000000 100.0000000000 47 100 122.6382978723 False False 105 176 135 130 118 143 143 141 128 157 121 138 147 81 184 68 133 133 128 107 124 131 133 193 119 105 132 115 117 89 69 93 101 133 165 114 117 103 128 73 129 131 51 128 131 93 131 9494 2731.3000000000 142 9494 51 43 2730.3400000000 2732.1400000000 1.8000000000 600 2464 0.1250000000 6 32 2731.2900000000 244.2699810363 43 100 122.9302325581 False False 123 258 125 110 110 109 127 158 105 162 111 168 87 73 206 157 146 168 149 53 192 85 95 123 154 79 87 115 135 104 115 92 81 117 84 129 134 106 183 115 115 57 84 9495 2738.5200000000 142 9495 50 39 2737.0700000000 2739.2700000000 2.2000000000 601 11551 1.0000000000 1 1 2738.5200000000 100.0000000000 39 100 147.2307692307 False False 199 455 134 152 68 107 191 159 52 108 164 221 186 272 146 150 89 78 183 89 128 88 207 62 192 136 250 73 62 217 128 196 125 136 93 167 107 101 71 9496 2799.2900000000 142 9496 55 55 2798.8200000000 2799.7300000000 0.9100000000 617 428 3.0000000000 1 1 2799.2900000000 100.0000000000 55 100 1360.4727272727 False False 1264 808 1614 1325 1092 1233 1154 530 1571 1943 1054 1243 739 1955 545 1701 1868 915 2378 834 1250 1719 1267 1459 1655 1596 1799 1360 2126 1108 708 1503 1700 1286 798 1824 1686 1529 1457 1142 1508 1507 1757 1103 1197 1632 1178 654 1165 1275 729 1983 1897 1607 896 9497 2817.2200000000 142 9497 29 23 2816.2600000000 2817.8500000000 1.5900000000 620 3286 0.1666666666 8 18 2817.4400000000 202.2744881720 23 100 121.5652173913 False False 137 69 83 233 159 79 73 122 65 183 150 145 113 51 155 94 81 101 185 78 133 79 228 9498 2824.8200000000 142 9498 8 7 2824.4700000000 2825.1600000000 0.6900000000 625 7160 1.0000000000 1 1 2824.8200000000 100.0000000000 7 100 73.5714285714 False False 56 95 75 70 78 70 71 9499 2826.2600000000 142 9499 41 37 2825.5900000000 2827.0100000000 1.4200000000 625 5517 1.0000000000 1 2 2825.9800000000 224.3419997192 37 100 116.2432432432 False False 143 56 54 157 66 157 225 136 76 192 255 53 59 100 94 96 160 126 145 65 161 58 93 101 58 169 167 105 84 120 112 61 162 101 74 174 86 9500 3071.9700000000 142 9500 50 40 3071.2200000000 3073.1700000000 1.9500000000 670 2115 0.0975609756 21 41 3071.9000000000 165.8722902532 40 100 86.5000000000 False False 69 185 140 86 76 127 69 70 83 81 61 88 69 133 100 64 90 61 92 62 144 69 82 67 87 67 107 85 96 69 82 96 76 58 58 65 62 105 104 75 9501 3200.0000000000 142 9501 57 55 3199.3500000000 3200.9400000000 1.5900000000 712 7934 1.0000000000 1 1 3200.0000000000 100.0000000000 55 100 225.0545454545 False False 196 129 338 176 152 344 132 82 333 385 178 172 89 243 123 240 311 126 316 218 111 286 311 126 319 246 190 285 348 121 58 295 274 128 165 274 272 274 453 131 223 308 455 187 127 338 123 85 120 134 96 409 287 388 148 9502 3323.7500000000 142 9502 58 46 3322.5600000000 3324.7400000000 2.1800000000 754 2911 0.3333333333 5 9 3323.7600000000 247.8963029404 46 100 161.5217391304 False False 171 232 228 140 126 157 161 295 82 75 125 141 188 132 278 122 151 192 180 329 109 198 83 171 77 125 179 125 96 73 141 170 119 197 106 221 170 331 112 96 126 111 90 279 213 207 9503 956.1300000000 143 9503 55 54 955.7300000000 956.9400000000 1.2100000000 1 10803 1.0000000000 1 1 956.1300000000 100.0000000000 54 100 305.2407407407 False False 243 370 107 363 258 205 112 167 264 204 235 537 223 263 234 329 122 297 1072 226 298 276 262 250 780 253 408 267 263 154 399 281 349 251 324 135 355 320 363 333 440 229 584 282 144 360 110 76 121 238 375 337 859 176 9504 959.6400000000 143 9504 27 26 959.0400000000 960.0600000000 1.0200000000 3 6543 0.7500000000 3 4 959.7300000000 118.5502821848 26 100 150.4615384615 False False 204 386 861 78 64 91 70 554 82 59 64 74 76 80 153 196 63 75 88 73 70 53 67 181 92 58 9505 964.1400000000 143 9505 132 54 962.6400000000 965.4800000000 2.8400000000 6 13135 1.0000000000 1 1 964.1400000000 100.0000000000 54 100 120.9629629629 False False 68 132 174 85 63 124 104 115 74 119 104 90 97 88 166 129 104 144 217 104 159 56 114 76 90 137 107 89 90 151 127 94 121 138 128 219 146 92 184 127 158 185 138 82 121 115 106 67 176 125 145 130 117 121 9506 974.7900000000 143 9506 57 55 974.1300000000 975.7400000000 1.6100000000 9 6446 1.0000000000 1 1 974.7900000000 100.0000000000 55 100 291.7818181818 False False 302 320 215 303 308 209 243 321 299 389 288 320 439 253 320 238 244 233 312 260 391 292 328 384 257 391 306 299 372 209 252 345 329 258 398 273 261 177 293 265 324 300 379 264 285 251 247 192 193 271 304 365 316 177 284 9507 980.6900000000 143 9507 56 51 979.5000000000 982.3200000000 2.8200000000 9 3925 0.4285714285 2 7 980.6900000000 214.0084824908 51 100 547.5686274509 False False 744 305 636 723 430 111 777 657 513 521 705 743 673 596 387 658 310 74 958 651 747 648 724 472 813 637 826 651 447 586 732 600 648 556 564 259 472 553 650 534 779 399 551 358 509 59 98 639 605 323 315 9508 999.9400000000 143 9508 55 55 999.6500000000 1000.2300000000 0.5800000000 17 8738 1.0000000000 1 1 999.9400000000 100.0000000000 55 100 271.2181818181 False False 291 217 277 253 243 325 237 237 251 368 294 246 257 248 296 309 243 264 372 153 225 266 282 203 319 273 286 251 288 277 255 308 322 238 289 310 289 235 289 258 273 295 301 299 269 320 283 271 199 228 217 357 243 290 228 9509 1030.4700000000 143 9509 25 22 1029.9900000000 1031.2300000000 1.2400000000 29 1786 1.0000000000 1 2 1030.3800000000 104.3399696111 22 100 74.6818181818 False False 70 77 89 79 66 68 84 58 98 98 59 74 55 89 62 84 70 57 65 114 64 63 9510 1044.8200000000 143 9510 33 33 1044.6400000000 1045.3700000000 0.7300000000 33 3815 1.0000000000 2 5 1044.8900000000 329.4895686262 33 100 540.4545454545 False False 662 375 213 435 943 229 501 1092 968 278 226 150 924 427 955 200 560 969 431 873 202 832 772 348 594 168 859 398 795 97 307 602 450 9511 1045.9000000000 143 9511 11 9 1045.6900000000 1046.2100000000 0.5200000000 33 3814 1.0000000000 2 2 1045.4700000000 100.0000000000 9 100 207.0000000000 False False 247 136 177 129 247 278 59 90 500 9512 1050.5600000000 143 9512 40 34 1049.6200000000 1051.8300000000 2.2100000000 36 13580 1.0000000000 1 1 1050.5600000000 100.0000000000 34 100 99.2058823529 False False 115 135 82 57 110 89 82 133 126 67 90 83 102 188 149 151 95 78 126 119 105 83 59 104 88 108 91 107 53 56 122 68 69 83 9513 1061.3400000000 143 9513 19 19 1060.2100000000 1061.7900000000 1.5800000000 39 7064 1.0000000000 1 1 1061.3400000000 100.0000000000 19 100 106.1052631578 False False 73 146 103 92 109 229 75 89 85 246 66 70 89 77 56 93 159 78 81 9514 1104.1600000000 143 9514 11 8 1103.6600000000 1104.6400000000 0.9800000000 56 4486 0.6250000000 7 8 1104.1400000000 101.0322983923 8 100 90.3750000000 False False 121 68 86 134 102 55 87 70 9515 1116.8800000000 143 9515 33 27 1115.9700000000 1117.6900000000 1.7200000000 63 9312 1.0000000000 1 1 1116.8800000000 100.0000000000 27 100 105.5555555555 False False 302 119 101 80 84 130 170 117 68 89 111 101 107 80 141 96 147 60 58 72 92 69 106 80 134 75 61 9516 1127.1800000000 143 9516 62 51 1126.7300000000 1128.1500000000 1.4200000000 68 8012 1.0000000000 1 1 1127.1800000000 100.0000000000 51 100 165.4313725490 False False 125 240 216 196 62 124 138 138 137 154 254 119 205 201 167 180 163 99 242 125 194 279 234 166 234 139 164 84 212 193 220 222 111 182 51 145 185 199 187 168 199 196 68 105 90 105 261 109 163 177 110 9517 1131.3200000000 143 9517 25 25 1130.7800000000 1132.1000000000 1.3200000000 70 1868 1.0000000000 1 3 1131.3300000000 113.3181013817 25 100 134.7600000000 False False 111 191 68 77 59 467 75 65 108 66 83 200 152 239 104 246 100 57 172 66 98 134 214 55 162 9518 1146.9200000000 143 9518 70 55 1145.9100000000 1148.7400000000 2.8300000000 72 10867 1.0000000000 1 1 1146.9200000000 100.0000000000 55 100 164.6909090909 False False 189 322 264 122 146 213 110 144 127 235 81 81 150 154 102 186 202 92 310 105 109 239 291 167 236 115 211 128 169 120 161 177 288 88 159 223 250 166 198 91 148 137 162 66 154 207 137 204 83 149 96 233 144 83 134 9519 1162.4300000000 143 9519 8 7 1162.1100000000 1162.8100000000 0.7000000000 78 14082 1.0000000000 1 1 1162.4300000000 100.0000000000 7 100 64.7142857142 False False 72 65 60 65 53 78 60 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline 9605bd7c-d569-4828-ad7f-6ed100146953 Proline (1TMS) A117006 101 C8H17NO2Si True False False 1 9520 1178.6400000000 143 9520 40 40 1178.1000000000 1179.3400000000 1.2400000000 86 3774 0.8275862068 21 29 1178.6000000000 175.4108574472 40 100 1313.8500000000 False False 2312 1430 1097 1036 412 806 1934 257 1087 571 610 334 1576 2882 3370 2101 4269 2716 292 1564 1266 1929 227 2551 374 1417 776 1632 253 619 1749 613 1945 1724 550 535 2036 921 307 474 9521 1188.7900000000 143 9521 49 33 1188.1500000000 1189.9900000000 1.8400000000 89 6382 1.0000000000 1 1 1188.7900000000 100.0000000000 33 100 75.4848484848 False False 65 122 118 55 65 93 79 84 85 59 58 64 94 63 62 58 76 68 63 68 72 95 79 69 110 70 59 80 52 58 100 88 60 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 9522 1196.8200000000 143 9522 42 42 1196.3200000000 1197.5200000000 1.2000000000 91 3758 0.6923076923 4 26 1196.7900000000 1640.0487510484 42 100 4060.5238095238 False False 2036 1787 3814 1714 1584 5172 8318 1127 2087 2042 6367 18141 2246 2483 1540 2289 7342 1786 4751 1796 2004 2442 6122 2499 4089 2220 7411 12095 4841 1593 3646 1706 9289 1749 5472 1142 1557 85 3417 5917 9678 3146 9523 1215.9800000000 143 9523 66 50 1215.0900000000 1216.9400000000 1.8500000000 99 8651 1.0000000000 1 1 1215.9800000000 100.0000000000 50 100 128.9600000000 False False 137 248 60 108 140 104 136 101 127 132 125 87 177 86 169 93 105 58 121 181 215 134 155 158 96 167 111 112 158 161 107 109 136 156 109 140 84 140 114 138 104 178 98 148 121 135 198 87 82 102 9524 1222.2200000000 143 9524 15 12 1221.9400000000 1222.7700000000 0.8300000000 103 12690 1.0000000000 1 1 1222.2200000000 100.0000000000 12 100 74.8333333333 False False 78 56 61 82 56 87 82 88 92 91 61 64 9525 1229.5400000000 143 9525 9 7 1228.9900000000 1229.9200000000 0.9300000000 105 11459 1.0000000000 1 1 1229.5400000000 100.0000000000 7 100 73.2857142857 False False 92 60 93 58 65 74 71 9526 1253.0500000000 143 9526 47 47 1252.4900000000 1253.5300000000 1.0400000000 114 4352 0.9122807017 44 57 1253.0500000000 341.7528409812 47 100 812.8510638297 False False 681 484 1099 808 741 773 1158 639 365 1002 999 696 768 550 818 904 1252 907 1124 389 1251 762 804 1071 936 908 1255 825 562 1015 737 275 1039 874 1243 928 929 347 1206 300 622 677 579 1027 885 424 566 9527 1259.5200000000 143 9527 57 55 1259.1100000000 1260.0300000000 0.9200000000 118 14024 1.0000000000 1 1 1259.5200000000 100.0000000000 55 100 275.1090909090 False False 207 301 284 319 265 281 284 211 282 296 275 293 266 269 254 293 256 270 338 188 278 265 265 201 380 332 274 300 291 288 253 270 238 312 226 283 240 312 284 272 226 304 301 292 264 224 272 278 312 273 256 271 263 324 275 9528 1286.0200000000 143 9528 13 10 1285.6100000000 1286.1600000000 0.5500000000 127 4305 0.7142857142 7 7 1285.9700000000 100.0000000000 10 100 104.1000000000 False False 199 69 83 64 112 80 96 103 119 116 9529 1296.2000000000 143 9529 49 49 1295.6600000000 1296.9700000000 1.3100000000 130 2011 1.0000000000 2 3 1296.2000000000 303.6189732002 49 100 35904.8775510204 False False 26748 25944 179793 11016 10436 46251 108204 22957 10491 628 26519 61 10076 200852 3626 784 195478 35870 42945 18321 82265 804 26091 4063 17991 10305 82770 4254 23617 3705 17593 38263 74775 7710 3921 5431 19722 8443 30255 643 17304 931 125661 115064 22698 12934 4491 587 20048 9530 1300.0800000000 143 9530 20 19 1299.6900000000 1300.2900000000 0.6000000000 132 9949 1.0000000000 1 1 1300.0800000000 100.0000000000 19 100 241.9473684210 False False 68 460 58 113 62 137 531 163 615 186 147 107 354 157 414 456 69 117 383 9531 1309.2300000000 143 9531 50 48 1308.7600000000 1309.5500000000 0.7900000000 136 1811 7.0000000000 1 1 1309.2300000000 100.0000000000 48 100 259.6250000000 False False 203 360 200 209 227 219 199 213 290 520 177 218 126 279 508 211 360 221 180 204 656 208 309 334 158 174 270 247 240 138 196 141 421 267 239 170 210 128 561 140 421 162 191 231 211 228 437 250 9532 1315.8000000000 143 9532 50 48 1315.2600000000 1316.2700000000 1.0100000000 138 12030 1.0000000000 1 1 1315.8000000000 100.0000000000 48 100 82.5625000000 False False 94 93 101 81 78 85 67 98 72 90 63 74 77 116 72 53 93 119 79 72 108 64 91 72 83 67 60 63 83 59 122 86 60 73 75 88 79 64 134 72 103 61 77 104 103 95 79 61 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 9533 1319.2800000000 143 9533 49 48 1319.0100000000 1319.7900000000 0.7800000000 140 3075 0.9473684210 42 57 1319.2300000000 379.8031772429 48 100 729.7500000000 False False 188 427 183 806 572 629 981 645 714 753 708 740 913 599 930 902 237 816 767 837 1074 779 760 1069 730 654 682 1116 738 404 787 182 1125 396 929 881 902 663 1046 769 835 899 694 332 601 902 963 769 9534 1337.3500000000 143 9534 16 13 1336.7600000000 1337.9800000000 1.2200000000 147 14685 1.0000000000 1 1 1337.3500000000 100.0000000000 13 100 66.6153846153 False False 55 63 54 60 55 65 91 79 75 65 72 60 72 9535 1345.1400000000 143 9535 55 55 1344.6400000000 1345.4800000000 0.8400000000 153 3516 3.0000000000 1 1 1345.1400000000 100.0000000000 55 100 2181.4000000000 False False 980 1521 1035 2813 2251 2753 2183 62 2057 94 2732 4084 99 2349 231 2560 2485 3142 3358 2015 225 959 1586 1984 1597 4698 2108 3706 1986 2451 2305 3086 2074 2442 1206 3181 1384 4351 2758 2993 2501 2921 1578 4004 2493 159 4315 133 1824 2032 1267 2098 2788 3484 2496 9536 1350.1300000000 143 9536 47 43 1349.7300000000 1350.6500000000 0.9200000000 154 4243 11.0000000000 1 1 1350.1300000000 100.0000000000 43 100 332.4883720930 False False 133 252 510 116 127 460 697 197 192 524 240 1407 80 1268 167 225 265 573 178 122 298 179 444 175 203 89 180 460 252 364 168 113 220 148 432 190 72 963 868 183 209 151 203 9537 1360.6700000000 143 9537 55 43 1360.1900000000 1362.6500000000 2.4600000000 158 5112 1.0000000000 1 1 1360.6700000000 100.0000000000 43 100 206.7441860465 False False 79 61 186 95 228 128 89 137 478 95 123 201 107 116 725 78 105 90 87 602 102 210 118 86 170 190 281 686 112 263 114 267 72 440 75 271 181 136 77 117 223 701 188 9538 1364.4000000000 143 9538 46 39 1364.0100000000 1364.9700000000 0.9600000000 159 9051 1.0000000000 1 1 1364.4000000000 100.0000000000 39 100 115.4358974358 False False 130 267 210 72 95 119 94 159 113 70 82 109 100 116 174 216 122 53 105 126 98 102 157 85 92 97 62 150 72 76 71 103 79 114 90 158 100 169 95 9539 1368.2800000000 143 9539 48 48 1367.9200000000 1368.5800000000 0.6600000000 161 5258 1.0000000000 1 2 1368.2900000000 273.9605594185 48 100 780.9166666666 False False 1160 2333 1564 630 737 736 882 570 590 346 1119 535 1312 581 286 1354 894 650 770 857 376 627 657 1238 639 718 605 549 496 805 742 1109 827 517 422 613 507 748 324 613 421 1333 1266 1511 535 624 250 506 9540 1373.8700000000 143 9540 11 10 1373.6400000000 1374.0400000000 0.4000000000 163 11762 1.0000000000 1 1 1373.8700000000 100.0000000000 10 100 62.8000000000 False False 66 64 70 59 52 53 64 80 63 57 9541 1385.4000000000 143 9541 42 36 1385.0200000000 1385.8900000000 0.8700000000 168 10555 1.0000000000 1 1 1385.4000000000 100.0000000000 36 100 250.0277777777 False False 144 403 209 138 114 301 379 160 162 372 99 368 83 277 173 409 591 230 74 99 186 75 231 89 897 230 91 373 235 296 100 190 278 326 450 169 f172da52-dc56-437b-a5e1-871d6803822c NA A141006 101 True False False 1 9542 1390.1800000000 143 9542 48 48 1389.8500000000 1390.5000000000 0.6500000000 171 4958 0.9655172413 29 29 1390.2400000000 100.0000000000 48 100 360.2708333333 False False 198 480 364 231 331 290 278 266 452 606 279 282 213 415 669 342 366 340 268 577 625 562 426 234 306 324 473 282 335 273 244 224 472 430 349 219 336 257 586 433 383 252 268 277 321 350 506 299 6d51580a-d60a-41ea-97d9-9466692782c4 D140626 A140018 101 True False False 1 9543 1405.8000000000 143 9543 48 48 1405.5000000000 1406.0000000000 0.5000000000 180 4928 0.8928571428 10 28 1405.7800000000 481.9892659686 48 100 1008.5625000000 False False 681 1335 729 829 1059 946 1294 1385 620 705 1247 1126 1225 725 540 1626 994 1632 1491 1075 680 1984 782 1072 1202 1309 796 1726 1037 1106 791 776 548 497 888 1160 878 1068 615 1525 622 981 1254 505 1052 769 503 1021 011c13a9-2e87-47ba-8bfc-b4b403574ae9 D141181 A141013 101 True False False 1 9544 1411.1000000000 143 9544 48 48 1410.8500000000 1411.3400000000 0.4900000000 182 2886 0.9259259259 23 27 1411.1000000000 187.5327299905 48 100 513.5833333333 False False 289 540 582 376 399 550 509 392 585 695 559 521 403 540 707 559 449 511 351 1017 730 811 691 385 357 573 715 447 442 362 476 395 603 591 426 399 517 415 547 542 486 419 477 230 499 596 499 488 9545 1418.6800000000 143 9545 17 12 1418.1900000000 1419.3900000000 1.2000000000 187 10280 1.0000000000 1 1 1418.6800000000 100.0000000000 12 100 66.3333333333 False False 73 66 57 71 60 62 64 52 59 69 81 82 9546 1420.9600000000 143 9546 15 13 1420.7000000000 1421.3700000000 0.6700000000 188 3447 0.3000000000 8 10 1421.0700000000 120.7398899583 13 100 161.0769230769 False False 72 87 268 140 229 301 92 122 73 229 92 111 278 9547 1451.5800000000 143 9547 44 27 1450.8100000000 1452.8800000000 2.0700000000 201 12373 1.0000000000 1 1 1451.5800000000 100.0000000000 27 100 72.9259259259 False False 85 79 61 71 63 78 63 82 80 85 65 63 68 92 65 60 62 54 72 67 58 98 68 81 76 75 98 9548 1455.4600000000 143 9548 28 27 1455.1300000000 1456.0200000000 0.8900000000 202 11181 1.0000000000 1 1 1455.4600000000 100.0000000000 27 100 71.9259259259 False False 106 58 76 58 75 51 94 77 79 58 93 56 64 67 73 66 58 95 66 61 61 61 65 107 63 79 75 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 9549 1462.9600000000 143 9549 48 48 1462.6400000000 1463.3000000000 0.6600000000 206 1008 0.8933333333 15 75 1462.9400000000 5434.9809131885 48 100 14991.1041666667 False False 9562 18158 16580 13166 17497 16072 16311 18235 11915 18832 18354 13083 14931 13522 14714 25926 12867 15947 19272 25918 16456 26842 14577 12359 12523 20856 14631 11669 12336 10728 12217 7049 12623 11480 11024 14737 13126 13733 13993 21257 10583 14584 16685 8751 19011 12013 10986 11882 9550 1470.4700000000 143 9550 44 37 1469.9200000000 1471.0500000000 1.1300000000 210 13225 1.0000000000 1 1 1470.4700000000 100.0000000000 37 100 99.1891891891 False False 123 104 78 73 128 117 83 97 116 113 81 89 125 97 90 105 96 92 118 60 87 120 82 70 106 99 131 118 84 94 150 129 105 53 106 96 55 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 9551 1475.7400000000 143 9551 52 51 1475.0900000000 1476.4300000000 1.3400000000 211 619 0.8965517241 12 87 1475.7400000000 2374.0997772520 51 100 11141.9215686275 False False 3922 7782 6386 9275 10224 10156 5744 5654 11290 33406 8264 122 6821 7336 15287 36236 9866 165 4914 7665 5312 7705 36618 7371 17831 11526 6553 6863 14475 6530 9072 3048 9790 2393 31156 15084 10935 6810 9117 4578 31949 7566 71 24391 7616 9463 5045 7939 12753 29395 8768 9552 1485.5800000000 143 9552 47 42 1484.9800000000 1485.8400000000 0.8600000000 215 5063 1.0000000000 1 1 1485.5800000000 100.0000000000 42 100 268.0714285714 False False 55 60 67 176 52 275 206 85 200 682 79 190 156 155 1093 85 83 85 950 218 102 69 60 241 249 435 93 942 156 314 163 328 57 694 101 339 202 80 200 270 1010 202 9553 1492.6300000000 143 9553 50 49 1492.2900000000 1493.0000000000 0.7100000000 218 9535 1.0000000000 1 1 1492.6300000000 100.0000000000 49 100 288.5306122448 False False 205 425 278 330 263 302 285 269 233 238 272 288 350 233 317 406 295 503 302 417 340 346 325 321 254 257 312 376 237 198 263 186 320 256 313 283 302 263 281 308 108 227 271 262 249 294 278 240 257 9554 1499.8500000000 143 9554 49 34 1498.7100000000 1501.2200000000 2.5100000000 221 2077 2.0000000000 1 1 1499.8500000000 100.0000000000 34 100 100.0000000000 False False 92 220 84 73 66 68 100 107 81 155 298 63 62 91 82 70 65 68 90 83 79 73 94 67 97 59 58 62 92 68 58 279 205 91 9555 1508.0900000000 143 9555 35 33 1507.6700000000 1508.6500000000 0.9800000000 226 3618 6.0000000000 1 1 1508.0900000000 100.0000000000 33 100 206.7575757575 False False 242 181 88 246 275 119 115 172 121 370 79 479 83 58 186 82 130 137 174 181 57 984 168 172 176 89 83 197 472 383 91 306 127 9556 1513.6100000000 143 9556 52 48 1512.9800000000 1514.2000000000 1.2200000000 229 2636 0.2000000000 1 10 1513.6700000000 1795.5922415296 48 100 474.6875000000 False False 231 460 246 442 203 534 363 170 375 1042 215 405 304 284 1793 212 363 160 170 125 1596 157 460 313 205 213 468 157 502 129 727 250 1722 324 554 376 647 114 1150 217 575 381 187 184 389 493 1800 398 9557 1524.2400000000 143 9557 50 44 1523.5100000000 1524.7800000000 1.2700000000 232 14333 1.0000000000 1 1 1524.2400000000 100.0000000000 44 100 886.0227272727 False False 1079 2771 290 525 275 310 539 376 825 501 898 759 308 250 606 3739 4033 460 2630 695 523 440 3047 389 451 650 3803 504 1339 309 462 451 306 384 457 91 271 496 469 782 316 538 132 506 9558 1525.9600000000 143 9558 40 34 1525.1400000000 1526.3600000000 1.2200000000 234 13145 1.0000000000 1 1 1525.9600000000 100.0000000000 34 100 453.1764705882 False False 353 357 454 593 134 871 141 388 116 532 529 506 688 214 443 805 393 372 417 472 577 196 917 343 210 403 316 1287 375 170 439 574 352 471 9559 1528.0900000000 143 9559 8 8 1527.5900000000 1528.3200000000 0.7300000000 234 4159 0.5000000000 4 4 1527.9400000000 100.0000000000 8 100 111.0000000000 False False 66 99 247 86 80 107 64 139 9560 1537.5600000000 143 9560 51 48 1536.9100000000 1538.1800000000 1.2700000000 240 6788 0.1818181818 1 11 1537.3200000000 596.5066483408 48 100 332.7916666666 False False 469 1105 508 265 290 328 399 317 257 240 302 316 475 153 179 490 402 271 297 347 252 243 283 376 270 304 284 334 205 306 272 494 373 218 219 356 241 285 211 338 205 438 489 577 252 322 184 233 eb7383e2-8025-4347-a7fa-758a2bed3e16 Threonic acid Acid (Hydroxy) M000078 101 L- C4H8O5 InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1 7306-96-9 ChEBI:15908 C01620 threonate 37ec4174-f358-4860-9d99-98104be33a70 Threonic acid (4TMS) A156001 101 C16H40O5Si4 38191-88-7 True False False 1 9561 1543.1800000000 143 9561 48 48 1542.9900000000 1543.5000000000 0.5100000000 244 4987 0.9743589743 17 39 1543.1900000000 343.5291291385 48 100 1056.6458333333 False False 1031 1713 1075 927 1071 1012 941 1261 962 1213 932 1077 764 1062 1423 1027 1743 1114 883 964 1753 1022 1050 1118 693 750 1385 1039 825 766 666 799 1327 937 873 726 842 822 2408 1193 949 839 873 1063 802 841 1253 910 9562 1552.5700000000 143 9562 49 49 1552.0500000000 1553.0100000000 0.9600000000 248 12229 1.0000000000 1 1 1552.5700000000 100.0000000000 49 100 834.7755102040 False False 1113 2011 1000 588 959 630 1114 55 870 439 701 1043 875 977 769 268 912 1698 1101 1121 1229 405 1154 653 1075 834 1035 755 1131 777 909 759 1057 273 267 497 971 371 855 416 1272 353 1083 1079 1055 854 737 203 601 9563 1559.4700000000 143 9563 42 31 1558.7900000000 1560.1300000000 1.3400000000 251 11045 1.0000000000 1 1 1559.4700000000 100.0000000000 31 100 79.9354838709 False False 62 88 85 59 75 117 73 101 106 57 103 62 81 65 66 64 75 65 60 94 115 97 58 59 94 93 65 94 88 79 78 9564 1570.4300000000 143 9564 48 48 1570.0900000000 1570.7800000000 0.6900000000 256 80 1.3333333333 1 3 1570.4300000000 232.6736549983 48 100 3460.2083333333 False False 1579 4110 2589 2160 2002 3189 3473 4492 2327 2387 2725 3421 4590 2793 2991 7661 2448 8339 5844 4144 3037 6733 2544 2921 4394 4382 2642 8344 3581 3121 2694 2841 2566 2848 2918 3927 3040 3154 2438 5081 1629 2875 2884 1703 2449 2859 2291 2930 9565 1583.3800000000 143 9565 48 47 1582.8300000000 1583.8300000000 1.0000000000 262 2556 0.6764705882 4 34 1583.4800000000 5022.6306959657 47 100 6980.7872340425 False False 10471 22323 761 9876 14897 133 159 15360 886 132 3412 2517 131 5104 98 393 13436 18821 24075 16215 96 12429 1603 14250 19312 1534 2865 12578 3637 15701 549 1924 3311 4679 9917 5391 19629 180 10337 64 223 219 18443 7626 1979 84 337 9566 1586.6200000000 143 9566 14 10 1586.1300000000 1587.0300000000 0.9000000000 263 6510 1.0000000000 1 1 1586.6200000000 100.0000000000 10 100 87.2000000000 False False 110 68 90 94 85 71 121 84 77 72 9567 1594.1100000000 143 9567 43 32 1593.1800000000 1594.6400000000 1.4600000000 269 4260 1.0000000000 1 1 1594.1100000000 100.0000000000 32 100 96.2500000000 False False 77 108 56 79 164 89 79 86 116 113 100 116 134 61 155 126 72 127 82 82 81 88 60 94 119 85 135 62 111 91 60 72 9568 1599.4400000000 143 9568 48 48 1599.0500000000 1599.6200000000 0.5700000000 272 3903 0.8750000000 8 16 1599.4100000000 289.9318894628 48 100 896.4375000000 False False 681 892 1237 972 833 808 562 727 1038 1019 908 792 564 816 1143 672 662 717 626 799 1093 878 1185 1142 763 792 949 756 1379 684 807 695 767 996 1377 960 1226 703 1467 951 806 1184 711 565 812 866 1336 711 9569 1612.4000000000 143 9569 48 47 1611.9900000000 1612.7500000000 0.7600000000 276 387 23.0000000000 1 1 1612.4000000000 100.0000000000 47 100 320.9574468085 False False 204 315 268 137 420 454 351 229 262 397 247 714 216 211 710 201 188 129 412 483 171 361 345 197 265 435 207 140 68 407 106 1048 386 181 285 278 244 174 190 428 668 585 116 258 532 223 239 9570 1616.7400000000 143 9570 54 49 1616.2100000000 1617.6600000000 1.4500000000 277 4097 0.8000000000 1 5 1616.6700000000 500.7423211892 49 100 315.3265306122 False False 451 558 324 295 354 332 373 402 242 203 450 56 376 378 220 70 388 449 415 377 377 171 429 310 336 249 375 289 452 238 333 364 580 199 131 223 400 293 289 141 420 107 401 335 345 338 274 116 223 9571 1633.2500000000 143 9571 50 45 1632.6700000000 1633.8300000000 1.1600000000 284 4689 0.4285714285 7 7 1633.2800000000 100.0000000000 45 100 222.9555555555 False False 199 349 328 197 211 241 197 316 123 97 279 216 274 201 64 282 271 389 266 217 134 340 181 306 193 256 251 313 92 202 203 201 73 257 175 255 216 230 215 161 244 206 237 251 124 9572 1639.5500000000 143 9572 23 21 1638.9500000000 1639.9800000000 1.0300000000 287 14443 1.0000000000 1 1 1639.5500000000 100.0000000000 21 100 83.8571428571 False False 59 95 69 85 81 102 94 92 99 83 72 57 77 114 75 73 96 102 73 98 65 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 9573 1644.8800000000 143 9573 50 50 1644.6700000000 1645.0400000000 0.3700000000 289 827 0.7111111111 6 45 1644.8600000000 1164.5558100301 50 100 3758.0600000000 False False 5280 6124 4252 2657 4664 4258 6034 3333 2259 1669 4611 222 4139 4594 2188 1042 5188 138 6346 6224 5524 7810 1845 4214 2363 4320 3357 6192 2349 4205 2371 5318 4942 4472 1482 1270 2691 4921 2720 5777 1452 5350 616 4957 4489 4587 6812 2756 1127 2392 9574 1652.9200000000 143 9574 59 48 1652.1900000000 1653.3700000000 1.1800000000 292 3247 0.3000000000 2 10 1653.0200000000 208.6287863580 48 100 110.1458333333 False False 84 191 125 123 139 97 123 153 90 88 134 109 115 81 104 152 92 162 102 82 87 151 110 119 122 111 124 132 103 104 130 73 95 108 84 121 85 115 78 118 76 100 155 75 103 86 75 101 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 9575 1664.9800000000 143 9575 47 47 1664.5600000000 1665.4100000000 0.8500000000 296 2415 0.8000000000 32 60 1665.0100000000 486.6375817867 47 100 1297.7021276595 False False 287 623 2706 1414 1014 1677 1060 1017 990 1230 1393 1203 1877 1151 1683 1975 658 793 720 1254 1705 816 2099 2291 1066 888 1940 483 637 333 2161 273 2728 1769 1233 1252 1463 1123 995 914 1301 1932 1541 1151 2093 1376 704 9576 1671.0200000000 143 9576 49 48 1670.3800000000 1671.5600000000 1.1800000000 298 8345 1.0000000000 1 1 1671.0200000000 100.0000000000 48 100 212.2291666666 False False 130 209 141 245 169 209 236 194 114 247 209 202 278 284 235 295 162 251 248 115 283 249 275 194 175 215 223 218 248 178 197 147 239 263 259 175 231 128 279 256 185 261 214 118 158 218 219 209 bd653469-55dc-4409-8ae5-a49fd4373018 NA170001 (classified unknown) A170001 101 True False False 1 9577 1681.3000000000 143 9577 49 48 1680.9500000000 1681.6700000000 0.7200000000 304 1755 0.8800000000 20 25 1681.3400000000 144.3431956469 48 100 325.2708333333 False False 270 667 280 287 233 266 326 301 177 437 265 288 326 326 447 423 290 382 354 169 443 337 305 336 327 320 286 315 330 303 306 269 452 251 364 290 286 278 456 382 369 342 300 256 253 298 328 317 9578 1690.0500000000 143 9578 48 48 1689.8100000000 1690.3500000000 0.5400000000 309 9194 0.4000000000 1 5 1690.8400000000 808.7415262889 48 100 434.6458333333 False False 412 494 496 652 387 399 417 372 190 389 388 407 516 538 460 489 345 450 520 121 469 525 567 546 355 309 463 339 516 461 589 404 447 451 443 373 419 412 510 397 349 584 518 255 393 448 474 405 8c6b7be8-b232-4698-bae7-bb468fbf8af7 Glucose, 1,6-anhydro, beta-D- Sugar (Hexose, aldose, anhydride) M000248 101 D- C6H10O5 InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3+,4-,5+,6-/m0/s1 498-07-7 1,6-anhydroglucose 854cdbea-d411-4b0d-9491-e4023fb91683 Glucose, 1,6-anhydro-, beta- (3TMS) A172001 101 C15H34O5Si3 7449-14-1 True False False 1 9579 1698.7000000000 143 9579 55 55 1698.2600000000 1699.0700000000 0.8100000000 315 3196 0.6666666666 6 9 1698.6600000000 704.8052735707 55 100 410.3454545454 False False 679 1186 746 311 273 442 328 207 485 301 381 256 179 401 176 344 382 283 487 275 150 1056 441 294 459 440 387 331 483 357 376 428 388 262 447 477 673 418 507 289 407 414 557 292 261 331 273 339 305 248 516 556 480 499 306 9580 1702.4000000000 143 9580 22 22 1702.1500000000 1702.7100000000 0.5600000000 316 3582 0.4000000000 1 5 1702.4000000000 181.0494233732 22 100 166.1363636363 False False 216 240 161 85 88 104 94 196 193 312 171 72 271 66 273 84 241 150 145 349 72 72 9581 1707.7500000000 143 9581 53 53 1707.5500000000 1708.0000000000 0.4500000000 319 6425 1.0000000000 1 1 1707.7500000000 100.0000000000 53 100 2201.1509433962 False False 2369 2470 2682 1802 2024 2146 1973 1564 2272 1745 2182 2773 1280 2602 1731 2605 2185 2720 2455 1967 2623 2353 2138 1049 2648 2480 2882 2306 1716 2225 2085 2229 1731 2524 1213 2581 2725 2100 2208 2600 1941 2379 2670 2240 1623 2129 2275 1991 2362 2402 2246 2628 1812 8829a273-5a01-4823-81c7-7063faa276c1 D171803 A171025 101 True False False 1 9582 1716.0200000000 143 9582 47 46 1715.6900000000 1716.3100000000 0.6200000000 322 3594 0.9090909090 10 11 1716.0000000000 124.5170357031 46 100 266.1739130434 False False 240 120 243 474 203 295 267 353 76 341 461 466 274 172 304 202 319 303 111 169 328 431 240 172 385 328 316 169 582 211 166 267 323 199 334 235 139 248 102 302 268 140 253 357 169 187 9583 1720.3000000000 143 9583 52 48 1719.8400000000 1720.7500000000 0.9100000000 324 3106 2.0000000000 1 1 1720.3000000000 100.0000000000 48 100 182.8125000000 False False 204 213 274 125 191 187 214 267 174 62 271 241 147 110 88 117 253 223 184 446 83 129 127 398 230 185 194 311 138 200 218 179 128 169 97 199 173 246 116 194 91 123 166 77 247 143 87 136 f210498d-01e8-4be7-9d7f-f216095079e8 NA174001 A174001 101 True False False 1 9584 1725.3200000000 143 9584 49 48 1724.9400000000 1725.6200000000 0.6800000000 327 1320 0.7777777777 7 18 1725.2900000000 196.4077345086 48 100 454.3958333333 False False 570 1116 694 355 426 366 465 530 225 299 481 394 493 347 346 710 671 822 560 270 385 744 312 536 420 577 396 725 367 470 384 499 283 280 379 489 328 437 310 544 240 416 451 462 367 325 246 299 9585 1729.7900000000 143 9585 9 9 1729.3700000000 1730.0700000000 0.7000000000 328 11608 1.0000000000 1 1 1729.7900000000 100.0000000000 9 100 61.8888888888 False False 56 60 60 58 69 58 54 77 65 9586 1736.9600000000 143 9586 48 48 1736.6800000000 1737.2500000000 0.5700000000 331 2608 3.4000000000 1 5 1736.9600000000 502.4558743135 48 100 981.9583333333 False False 1152 2485 1282 917 910 890 982 1140 563 924 1103 947 954 894 885 1096 1455 1255 983 452 944 1197 961 1156 855 977 973 1140 763 927 959 1067 936 782 825 907 930 837 889 1026 654 933 972 1032 819 933 739 732 9587 1745.5500000000 143 9587 48 48 1745.1900000000 1745.9100000000 0.7200000000 333 2225 0.2500000000 7 20 1745.4800000000 1084.9769344798 48 100 588.2500000000 False False 703 712 707 578 543 585 648 877 508 346 706 817 672 537 457 491 645 661 594 890 356 432 524 897 705 514 631 926 545 569 675 583 419 663 475 575 587 602 409 557 379 518 608 319 644 603 454 390 9588 1753.0000000000 143 9588 54 53 1752.5100000000 1753.4100000000 0.9000000000 335 13213 1.0000000000 1 1 1753.0000000000 100.0000000000 53 100 423.0188679245 False False 767 1329 721 318 358 313 385 112 455 152 497 543 140 396 378 350 337 465 309 292 1026 298 331 1289 540 412 351 427 309 317 361 372 317 553 264 690 464 322 307 303 237 287 494 370 245 316 337 347 675 308 286 365 283 9589 1756.6400000000 143 9589 48 48 1756.2900000000 1756.9400000000 0.6500000000 337 4758 0.1538461538 2 13 1756.7600000000 2309.1786708574 48 100 1306.5833333333 False False 2168 1845 1837 1430 1185 1217 1934 2039 293 298 1628 1749 1686 860 487 1484 2289 2101 1632 594 426 1442 1023 1596 1379 1464 1206 2353 1064 1527 1336 2288 607 755 1083 1583 1098 1564 482 1606 371 1356 1250 1172 1336 1030 515 1048 e38abba6-d029-42a8-9cbe-fcef81c541c3 Arabinonic acid M000994 101 C5H10O6 InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4+/m1/s1 ChEBI:20912 C00502 7cefbf18-5bcd-4687-885e-a4b058111b1a Arabinonic acid (5TMS) A179001 101 C20H50O6Si5 True False False 1 9590 1761.2100000000 143 9590 14 13 1760.8400000000 1761.4500000000 0.6100000000 338 4697 0.2500000000 5 12 1761.1000000000 114.1511898012 13 100 85.3846153846 False False 75 234 85 65 78 78 99 72 65 74 58 56 71 9591 1767.9600000000 143 9591 45 42 1767.1900000000 1768.5100000000 1.3200000000 339 8480 1.0000000000 1 1 1767.9600000000 100.0000000000 42 100 240.9761904761 False False 252 234 235 336 212 309 253 242 76 309 374 343 309 318 227 174 264 61 101 213 252 193 173 316 308 240 247 534 190 164 280 248 153 320 212 233 236 256 60 203 292 169 9592 1772.4000000000 143 9592 44 35 1771.7300000000 1773.0800000000 1.3500000000 340 12333 1.0000000000 1 1 1772.4000000000 100.0000000000 35 100 85.1714285714 False False 82 204 95 64 69 73 87 80 85 86 75 73 69 101 90 100 176 99 76 71 69 59 62 79 56 103 66 72 78 72 73 84 107 90 56 58c19ed9-39b1-45fd-810b-6401777f1260 NA181001 A181001 101 True False False 1 9593 1789.3000000000 143 9593 48 48 1789.0400000000 1789.7800000000 0.7400000000 345 2691 0.8888888888 4 9 1789.2200000000 447.5065247719 48 100 965.5416666666 False False 588 964 677 993 896 1054 1043 1168 712 1056 1066 1075 1095 978 1130 1296 697 1197 1040 616 1157 1299 1028 996 969 966 1128 1253 993 658 993 635 1059 910 1009 936 1052 889 1050 1175 792 862 1044 399 941 1071 913 828 9594 1793.2100000000 143 9594 14 13 1793.0600000000 1793.7300000000 0.6700000000 346 15222 1.0000000000 1 1 1793.2100000000 100.0000000000 13 100 72.7692307692 False False 51 61 74 96 70 89 70 97 68 62 78 73 57 9595 1800.0000000000 143 9595 7 7 1799.7600000000 1800.2700000000 0.5100000000 347 13911 1.0000000000 1 1 1800.0000000000 100.0000000000 7 100 134.8571428571 False False 89 169 91 151 186 157 101 9596 1802.5200000000 143 9596 46 46 1802.2100000000 1803.0900000000 0.8800000000 347 2946 27.0000000000 1 2 1802.5400000000 1880.1501818816 46 100 22040.1956521739 False False 14734 18847 24311 24812 16612 17368 31163 38098 22367 23114 15093 25173 42360 15371 31091 12930 14522 14148 43711 19091 29738 28860 12240 17626 27088 18644 20316 13022 17692 8322 35642 23091 17114 16673 20933 11803 37906 17481 24299 13662 18047 23256 20310 27381 31629 16158 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 9597 1811.6000000000 143 9597 48 48 1811.3300000000 1812.4300000000 1.1000000000 348 162 0.9237288135 12 118 1811.6000000000 5611.7311984246 48 100 44089.0833333333 False False 42488 42532 43456 38268 41725 37854 41703 42665 47898 56082 42415 37937 41814 43442 64706 42450 43305 42820 42944 43318 58877 44194 47926 42474 40236 40014 42344 42871 40773 41456 38231 42570 55963 42606 41707 42024 40607 43604 56247 42834 50910 38321 42289 42387 41931 43206 50258 39594 9598 1815.5200000000 143 9598 38 38 1813.7800000000 1816.2000000000 2.4200000000 348 163 0.8461538461 5 39 1815.5500000000 4216.7355148533 38 100 29037.6052631579 False False 36568 4841 40266 29509 31384 27534 36251 57 41802 36558 28886 38460 19876 73 41472 42914 41203 34858 32120 37342 18719 42734 12136 37436 28824 37967 18004 13881 35265 13664 37512 40304 78 32695 36334 37443 36761 21698 9599 1817.1400000000 143 9599 16 14 1816.5500000000 1818.1100000000 1.5600000000 348 7689 1.0000000000 1 1 1817.1400000000 100.0000000000 14 100 12791.7142857143 False False 44505 112 125 43968 45204 44377 111 59 66 66 139 181 91 80 9600 1827.3500000000 143 9600 73 33 1824.9300000000 1828.7000000000 3.7700000000 352 11603 1.0000000000 1 1 1827.3500000000 100.0000000000 33 100 139.6060606060 False False 220 388 121 105 66 149 145 170 99 99 120 396 203 172 108 116 127 116 87 160 84 179 63 145 141 115 66 80 98 105 113 170 81 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 9601 1840.2400000000 143 9601 48 48 1839.8000000000 1840.7800000000 0.9800000000 358 1898 0.7540983606 12 61 1839.8300000000 1236.3372399375 48 100 4242.0416666666 False False 3652 6981 4235 3390 4799 5319 4124 4179 1709 3630 6448 4612 5186 4611 3534 4846 4423 4758 4405 3520 3621 5505 5498 7286 3542 3877 4436 5279 3715 4309 4175 2012 3106 3514 4044 5063 5178 3217 2112 4636 2383 4165 5887 1032 5078 6109 2759 3719 9602 1844.3700000000 143 9602 52 35 1842.9500000000 1846.0000000000 3.0500000000 360 14182 1.0000000000 1 1 1844.3700000000 100.0000000000 35 100 85.6000000000 False False 83 101 104 68 99 80 124 78 80 51 109 71 64 89 86 79 79 53 123 76 95 80 60 52 69 54 99 136 61 90 102 84 134 92 91 9603 1849.0900000000 143 9603 51 46 1848.6600000000 1849.6600000000 1.0000000000 362 2175 3.0000000000 1 1 1849.0900000000 100.0000000000 46 100 1213.0434782608 False False 1798 4001 1963 564 477 626 1013 536 1774 709 909 1219 1373 794 7416 1479 653 787 2080 868 859 885 657 569 1041 1322 380 1687 543 1591 1892 639 662 786 622 556 1779 871 1174 972 535 1169 653 843 1217 857 9604 1854.7200000000 143 9604 49 48 1854.4400000000 1855.1700000000 0.7300000000 365 2292 2.2500000000 2 4 1854.6700000000 140.8375167894 48 100 860.8750000000 False False 854 1962 791 1017 936 864 1022 1107 619 360 1263 980 1037 697 395 1262 338 1208 1119 314 403 1336 841 962 1005 996 769 983 841 767 1161 936 305 983 734 1043 761 1058 355 1093 323 1054 1233 807 864 776 379 409 9605 1857.5900000000 143 9605 22 21 1857.2400000000 1858.4000000000 1.1600000000 365 4956 1.0000000000 1 1 1857.5900000000 100.0000000000 21 100 366.7142857142 False False 263 834 329 83 449 89 2305 339 452 231 242 302 183 132 461 89 346 53 113 236 170 9606 1865.9600000000 143 9606 54 53 1865.6800000000 1866.4900000000 0.8100000000 370 3838 2.0000000000 1 1 1865.9600000000 100.0000000000 53 100 629.8867924528 False False 290 739 647 501 754 839 530 107 602 257 673 809 113 887 642 676 775 792 594 223 566 742 577 785 751 791 847 1431 583 692 695 739 590 494 475 247 711 787 715 760 884 669 408 565 202 492 638 860 188 869 939 638 604 9607 1870.3800000000 143 9607 8 8 1870.0900000000 1870.7100000000 0.6200000000 371 7953 1.0000000000 1 1 1870.3800000000 100.0000000000 8 100 103.0000000000 False False 55 69 77 276 85 68 76 118 9608 1874.8400000000 143 9608 48 48 1874.5500000000 1875.3200000000 0.7700000000 372 11189 1.0000000000 1 1 1874.8400000000 100.0000000000 48 100 1360.5208333333 False False 2297 4552 1862 877 625 732 830 1215 286 784 898 606 1248 1015 500 1229 7466 4314 1131 884 1294 1173 831 1594 849 1000 1065 3429 602 1981 673 1979 1311 630 877 1171 764 958 1081 1102 830 1151 733 1494 856 928 648 950 9609 1878.5400000000 143 9609 16 15 1877.8900000000 1879.1500000000 1.2600000000 372 14898 1.0000000000 1 1 1878.5400000000 100.0000000000 15 100 356.0000000000 False False 105 73 145 68 1925 562 100 66 146 294 81 326 84 84 1281 9610 1885.8900000000 143 9610 11 9 1885.2800000000 1886.3300000000 1.0500000000 374 13602 1.0000000000 1 1 1885.8900000000 100.0000000000 9 100 113.5555555555 False False 61 72 107 109 71 118 103 133 248 9611 1889.7800000000 143 9611 20 13 1888.6700000000 1890.4600000000 1.7900000000 377 6925 1.0000000000 1 1 1889.7800000000 100.0000000000 13 100 122.4615384615 False False 120 265 96 90 81 96 267 86 89 86 58 176 82 9612 1895.4400000000 143 9612 54 45 1894.7600000000 1895.9000000000 1.1400000000 380 586 3.0000000000 1 1 1895.4400000000 100.0000000000 45 100 162.2000000000 False False 224 430 149 71 102 63 104 137 62 107 117 138 110 957 484 113 82 158 64 66 167 63 88 127 451 55 216 84 229 233 105 109 98 121 64 211 123 123 87 72 292 75 106 130 132 9613 1900.0700000000 143 9613 65 54 1899.6000000000 1900.9600000000 1.3600000000 382 10136 1.0000000000 1 1 1900.0700000000 100.0000000000 54 100 320.8518518518 False False 429 805 381 384 321 304 274 132 411 191 207 276 112 270 184 267 284 393 267 384 192 310 273 380 309 372 480 397 211 352 380 302 425 447 398 390 256 313 345 365 402 293 215 464 103 177 116 441 364 354 272 457 200 295 9614 1908.5000000000 143 9614 58 53 1907.7600000000 1908.9500000000 1.1900000000 385 8724 1.0000000000 1 2 1907.9100000000 569.1893217020 53 100 312.6415094339 False False 368 876 336 242 312 253 260 89 262 176 579 378 120 304 241 355 385 282 317 215 299 220 279 397 249 282 342 449 481 354 268 215 327 429 213 329 135 356 400 253 393 316 172 262 174 305 431 374 293 274 372 126 451 9615 1912.6800000000 143 9615 32 31 1912.3500000000 1913.5300000000 1.1800000000 386 12586 1.0000000000 1 1 1912.6800000000 100.0000000000 31 100 279.6129032258 False False 137 231 253 253 316 209 360 368 669 410 160 119 461 348 205 426 84 424 170 382 296 122 154 426 318 130 129 271 126 401 310 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 9616 1916.1200000000 143 9616 47 44 1915.0800000000 1916.8600000000 1.7800000000 387 2723 0.2093023255 3 86 1916.2800000000 6746.8642161647 44 100 4339.6590909090 False False 19882 42062 9539 846 282 538 5046 3211 108 93 1213 1704 2366 86 16565 910 560 647 125 6318 93 7564 294 4932 5357 483 15705 308 18697 80 139 603 5374 298 3331 249 72 565 253 12424 721 158 139 1005 9617 1923.6600000000 143 9617 13 12 1922.5500000000 1924.1700000000 1.6200000000 390 14407 1.0000000000 1 1 1923.6600000000 100.0000000000 12 100 116.2500000000 False False 54 190 70 528 62 61 60 68 83 81 57 81 9618 1929.1400000000 143 9618 60 47 1928.2400000000 1929.9200000000 1.6800000000 391 3224 2.0000000000 1 1 1929.1400000000 100.0000000000 47 100 195.0851063829 False False 92 142 158 173 199 174 179 118 136 285 218 184 233 241 251 216 157 160 157 302 217 179 240 199 218 176 190 145 217 150 210 88 183 188 263 211 248 142 190 166 202 212 277 232 275 179 197 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 9619 1939.9200000000 143 9619 48 48 1939.1700000000 1940.4500000000 1.2800000000 397 1378 0.7956204379 15 137 1939.9200000000 5789.9153888389 48 100 28577.6041666667 False False 37499 45627 29877 22744 27819 26586 35358 41603 15460 11101 32486 27704 38032 20792 9710 46895 31211 45530 44748 49496 10907 48881 17305 31749 34866 43002 18763 45289 22139 30495 22779 32624 9467 19567 24182 37474 21424 39549 8719 43661 7212 25901 29166 29098 30431 17858 7023 21916 86853840-8490-4c46-9a98-0493810bcbc2 Gulonic acid Acid (Hexonic) M000598 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m1/s1 C00817 gulonate ffcc7b49-5d41-4f7b-aba3-0844d450ca1a Gulonic acid (6TMS) A196001 101 C24H60O7Si6 True False False 1 9620 1945.9900000000 143 9620 50 48 1945.5400000000 1946.6000000000 1.0600000000 399 396 0.3061224489 9 49 1946.0100000000 5261.7822856998 48 100 2181.2708333333 False False 8989 19636 4864 910 703 867 1804 2197 728 618 1634 1493 1443 502 668 552 7536 947 663 110 740 2325 576 3058 730 1379 611 2172 856 6615 1003 7584 637 599 733 1777 846 1655 582 561 406 1531 974 6656 1132 786 560 753 9621 1953.5400000000 143 9621 25 18 1952.3900000000 1954.1400000000 1.7500000000 400 8778 1.0000000000 2 2 1954.0400000000 100.0000000000 18 100 80.1666666666 False False 92 72 85 77 67 73 82 75 131 78 68 87 68 92 61 82 75 78 9622 1955.3400000000 143 9622 8 7 1954.8900000000 1955.5300000000 0.6400000000 400 8168 1.0000000000 1 1 1955.3400000000 100.0000000000 7 100 138.1428571428 False False 141 365 102 73 142 80 64 9623 1961.8800000000 143 9623 48 48 1961.5800000000 1962.3400000000 0.7600000000 403 4820 2.0000000000 1 1 1961.8800000000 100.0000000000 48 100 1300.4583333333 False False 2447 3833 4116 757 828 1093 1100 2341 620 931 1602 1134 1180 674 751 1107 3398 1599 1025 995 1091 2039 731 1527 1082 1380 794 2245 982 1339 964 1695 854 927 770 895 953 1478 791 1020 505 595 1126 1435 1310 1026 731 606 9624 1970.2300000000 143 9624 21 16 1969.7000000000 1971.3900000000 1.6900000000 405 10680 1.0000000000 2 2 1970.5000000000 107.4723528113 16 100 71.8125000000 False False 69 138 75 63 79 56 69 56 66 84 80 63 61 60 69 61 ef258448-bb27-433e-84f8-8891061b9358 Galactonic acid Acid (Hexonic) M000596 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1 576-36-3 ChEBI:16534 C00880 galactonate fd9fb30f-5f8d-486c-815c-90749331bb20 Galactonic acid (6TMS) A199002 101 C24H60O7Si6 True False False 1 9625 1977.1800000000 143 9625 48 48 1976.9000000000 1977.3900000000 0.4900000000 407 128 0.8800000000 12 50 1977.1600000000 904.6596383251 48 100 1955.6458333333 False False 1505 2880 1889 1813 1876 1999 2029 1975 1674 2210 2301 2005 2151 1950 2207 2504 1747 2240 1881 941 2487 2276 2242 2390 1716 1820 2264 2339 1887 1521 1749 1245 2014 1876 2048 1954 1997 1635 1960 2244 1390 2022 2102 1540 1822 2059 1882 1613 9626 1986.8100000000 143 9626 49 48 1986.3500000000 1987.1900000000 0.8400000000 411 689 2.0000000000 1 1 1986.8100000000 100.0000000000 48 100 603.0625000000 False False 662 1329 685 440 560 526 703 796 443 414 635 531 747 436 358 1018 676 947 889 1007 323 927 415 727 616 843 496 780 463 588 548 626 306 486 464 704 523 679 259 769 261 572 592 589 495 397 257 440 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 9627 1997.3900000000 143 9627 47 47 1996.8700000000 1997.8800000000 1.0100000000 413 453 0.8606557377 2 122 1997.3900000000 9392.2433075856 47 100 40374.7659574468 False False 68199 100995 27354 33724 34551 45963 51375 15935 32942 56220 38315 39426 28308 36057 44340 88932 48494 40486 8356 39908 66629 33259 56371 26757 40276 31403 57156 38979 44143 32132 39382 35823 22521 31586 35727 31552 31459 36634 46264 18479 34109 47349 61477 37049 30682 27473 23063 9628 2005.3500000000 143 9628 21 18 2004.7500000000 2005.9900000000 1.2400000000 415 9730 1.0000000000 1 1 2005.3500000000 100.0000000000 18 100 102.7777777777 False False 158 70 95 142 112 114 107 159 122 89 73 68 86 100 108 88 74 85 9316e06e-79a6-4c12-94bc-9ee2f7f89a38 Galactaric acid Acid (Hexaric) M000594 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4- 526-99-8 ChEBI:30852 C00879 593e644b-68a3-4e67-bab1-bdd99219e072 Galactaric acid (6TMS) A204001 101 C24H58O8Si6 True False False 1 9629 2026.4500000000 143 9629 49 48 2025.9200000000 2026.9000000000 0.9800000000 423 3823 0.6666666666 3 6 2026.4800000000 265.6618350904 48 100 440.1666666666 False False 323 654 504 410 417 426 481 482 384 490 499 386 387 507 554 564 357 512 502 236 495 587 585 479 335 379 546 471 475 247 355 268 463 406 439 410 407 443 503 520 315 410 581 383 389 388 471 303 9630 2044.2000000000 143 9630 55 55 2043.5700000000 2044.6000000000 1.0300000000 429 3750 3.0000000000 1 1 2044.2000000000 100.0000000000 55 100 317.4909090909 False False 282 267 278 275 313 266 276 232 313 458 316 367 236 293 202 310 299 272 431 234 307 263 235 280 282 312 300 1218 311 269 297 310 227 328 266 265 302 306 322 316 310 266 268 341 248 796 314 221 245 318 262 356 273 277 331 9631 2061.5300000000 143 9631 19 16 2060.9800000000 2062.3100000000 1.3300000000 435 3241 1.5000000000 2 2 2061.6100000000 102.8296765499 16 100 83.1875000000 False False 77 54 91 100 75 55 115 85 60 110 106 108 61 55 108 71 9632 2070.8200000000 143 9632 48 48 2070.4800000000 2071.0900000000 0.6100000000 438 2804 0.8369565217 16 92 2070.8100000000 1334.8469321661 48 100 3019.4166666666 False False 2737 5154 3084 3159 3138 2702 3424 3021 2474 2794 3150 2870 3589 3194 2232 4069 3071 3594 3423 4135 2291 3695 3210 3914 2601 3302 3314 3518 3210 1965 3078 2799 1871 2819 3072 3245 2621 2838 2168 4090 1624 2821 3039 2530 3006 2617 2030 2630 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 9633 2078.5200000000 143 9633 48 48 2078.0200000000 2078.8900000000 0.8700000000 441 3994 0.8066298342 14 181 2078.5000000000 10385.2508286279 48 100 38891.2708333333 False False 22994 45922 22378 38420 37864 38349 50173 43814 37096 35100 38818 42438 48837 42057 29750 52326 20889 48226 50071 51437 32821 49952 37971 45362 49311 45538 40342 55645 37885 28437 37555 20646 30584 34737 43109 46288 43659 40260 29629 53178 22082 39874 38261 20661 39241 38368 25953 42473 565ff3af-8afa-4ee9-9fc4-6b119784a5bb Uric acid Purine M000699 101 C5H4N4O3 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 69-93-2 ChEBI:17775 C00366 urate 18c9bf1b-a685-4b88-bab4-8661b23bf501 Uric acid (4TMS) A211006 101 C17H36N4O3Si4 True False False 1 9634 2090.0600000000 143 9634 50 48 2089.6300000000 2090.4100000000 0.7800000000 445 859 0.0952380952 9 63 2089.1400000000 1184.2152635170 48 100 505.5833333333 False False 762 1255 623 423 414 554 503 474 244 496 605 506 439 411 468 525 900 590 588 380 440 558 429 592 499 428 474 617 353 659 347 590 444 379 466 480 489 390 497 595 327 491 575 243 484 502 346 414 9635 2097.3400000000 143 9635 19 15 2096.7900000000 2098.1500000000 1.3600000000 446 5057 1.0000000000 1 2 2097.3700000000 100.0000000000 15 100 92.0666666666 False False 75 63 58 58 201 106 88 64 85 89 80 101 98 79 136 9636 2112.5100000000 143 9636 35 24 2111.6300000000 2113.3000000000 1.6700000000 450 4298 0.5000000000 4 4 2112.4600000000 100.0000000000 24 100 74.4166666666 False False 80 145 56 65 55 80 70 73 52 82 83 83 64 76 59 71 63 76 80 81 53 79 103 57 9637 2118.6900000000 143 9637 13 11 2118.0900000000 2119.2200000000 1.1300000000 452 1800 1.0000000000 2 2 2118.7200000000 100.0000000000 11 100 75.4545454545 False False 130 54 70 69 82 83 78 52 70 78 64 9638 2130.2200000000 143 9638 48 48 2129.9200000000 2130.7700000000 0.8500000000 456 2650 0.8958333333 16 48 2130.2300000000 482.1888236203 48 100 1314.3125000000 False False 1414 1323 1441 1260 1171 1347 1336 1436 1265 1282 1381 1334 1388 1268 1183 1474 1469 1402 1450 1581 1288 1575 1402 1390 1138 1314 1349 1532 1316 1052 1278 1272 1147 1227 1259 1430 1383 1358 1213 1535 863 1282 1249 1172 1315 1294 1073 1176 9639 2136.8000000000 143 9639 48 48 2136.1800000000 2137.2500000000 1.0700000000 457 1624 0.9180327868 8 61 2136.8000000000 1340.4659586925 48 100 63007.1250000000 False False 68025 39696 65177 67791 63751 66587 62503 63892 64117 66686 66097 64882 62277 63849 69351 56105 60463 67037 57734 55414 66262 60105 67688 56694 64254 59605 61520 61764 63367 60466 66764 68408 62938 64834 69835 66352 66543 67935 64922 55143 47690 64569 61516 61173 68923 66492 64394 62752 9640 2151.5800000000 143 9640 58 48 2151.0000000000 2152.4600000000 1.4600000000 462 4446 1.0000000000 2 2 2151.8400000000 100.0000000000 48 100 297.2291666666 False False 252 541 347 304 276 272 336 257 239 268 321 339 263 265 237 402 374 342 363 425 207 465 308 415 314 343 282 455 309 252 303 275 176 160 327 286 236 265 188 332 176 269 320 199 270 261 220 231 9641 2174.2000000000 143 9641 63 44 2173.3200000000 2174.9300000000 1.6100000000 467 6893 1.0000000000 1 1 2174.2000000000 100.0000000000 44 100 121.9318181818 False False 113 143 88 127 120 130 146 83 112 138 83 130 132 131 172 139 97 131 130 112 125 145 105 145 91 171 116 137 84 130 140 96 111 119 132 83 109 146 118 104 139 153 119 90 9642 2192.9100000000 143 9642 17 14 2192.3900000000 2193.5700000000 1.1800000000 472 5401 1.0000000000 1 1 2192.9100000000 100.0000000000 14 100 68.5714285714 False False 74 58 64 68 57 83 82 63 74 81 72 53 59 72 9643 2199.9300000000 143 9643 69 54 2199.1900000000 2200.4500000000 1.2600000000 475 10128 1.0000000000 1 1 2199.9300000000 100.0000000000 54 100 188.7592592592 False False 153 176 215 227 189 181 174 113 188 146 183 212 189 167 118 203 200 215 202 185 149 238 202 219 214 206 203 229 148 164 221 192 212 184 200 217 193 169 197 183 239 196 214 175 153 138 161 155 200 228 192 195 225 146 9644 2216.3400000000 143 9644 53 49 2215.4600000000 2216.8800000000 1.4200000000 477 1367 8.0000000000 1 1 2216.3400000000 100.0000000000 49 100 310.3877551020 False False 265 503 275 321 320 282 354 305 288 299 363 342 358 266 229 460 358 373 366 468 212 464 305 374 266 333 335 425 330 221 287 311 278 255 255 280 317 305 265 415 184 78 298 258 238 301 324 224 276 9645 2223.2200000000 143 9645 61 48 2222.4100000000 2224.1100000000 1.7000000000 478 5099 3.0000000000 2 2 2223.2000000000 100.0000000000 48 100 151.1875000000 False False 107 236 142 169 151 164 170 158 122 130 164 150 176 145 132 197 122 225 173 203 121 175 144 194 133 164 168 197 158 116 150 125 155 108 153 136 142 153 118 148 114 153 170 86 152 149 106 133 9646 2240.7400000000 143 9646 7 7 2240.3000000000 2240.8600000000 0.5600000000 483 3271 2.0000000000 2 2 2240.6400000000 100.0000000000 7 100 506.7142857142 False False 396 505 478 546 584 571 467 9647 2243.1500000000 143 9647 47 47 2242.6000000000 2243.6200000000 1.0200000000 483 3306 13.7142857142 1 7 2243.3900000000 640.3375463687 47 100 2838.7234042553 False False 2814 3240 2710 2685 2473 2933 3945 2314 3192 2850 2626 2557 2589 2835 3789 3643 3046 3473 3231 3490 3715 3049 2995 2036 3103 2933 2609 2654 2332 2887 1901 2743 2865 2625 2974 2357 2859 2922 3415 1973 2129 2848 2130 2956 2987 2764 2224 9648 2255.8300000000 143 9648 69 48 2254.5100000000 2256.7900000000 2.2800000000 488 8100 0.6666666666 1 3 2256.0000000000 235.4753055047 48 100 134.5833333333 False False 159 246 143 119 104 153 160 164 100 127 102 132 127 113 142 154 141 161 179 156 112 133 135 162 100 159 122 131 98 110 142 149 125 141 141 154 124 103 121 163 97 140 165 96 153 108 89 105 3fcdcc5c-e3f7-4a2a-b064-f4c0545bcee0 D226501 A226014 101 True False False 1 9649 2263.0400000000 143 9649 50 49 2262.2900000000 2263.8300000000 1.5400000000 490 5897 1.0000000000 7 10 2263.1400000000 189.1050469588 49 100 443.5918367346 False False 467 744 398 436 394 404 484 609 63 368 301 434 454 590 400 367 578 473 685 502 615 323 543 397 606 438 422 489 696 440 346 444 456 276 446 428 503 420 510 298 498 243 424 460 370 431 471 294 298 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 9650 2278.1700000000 143 9650 48 48 2277.5900000000 2278.6800000000 1.0900000000 492 1494 0.8173913043 10 115 2278.2100000000 6785.2940181737 48 100 40562.1666666667 False False 35729 39279 42631 41534 44894 38827 43746 42669 39134 42381 43086 42506 43282 41009 38794 42096 42946 42313 41079 44534 38290 45174 43426 43670 38641 43668 43699 44648 41690 31088 43391 35172 35791 42138 41252 42356 41274 40535 35195 43136 27237 39564 42030 31592 42415 41678 36687 39078 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 9651 2283.7900000000 143 9651 47 47 2283.0400000000 2284.3100000000 1.2700000000 493 2494 0.6338028169 19 71 2283.7700000000 1188.5392791474 47 100 3562.0851063829 False False 2816 3234 3363 3543 3641 4197 3871 3262 3371 3845 3316 3944 3189 2894 5106 3568 4293 3850 5426 3162 4400 3535 4828 3011 3913 3589 3790 3433 2221 3952 2842 3065 3486 3247 3941 3920 3112 2918 4738 1832 3526 3856 2427 3878 3915 3015 3137 202e4ec3-8441-447c-9298-cec00ed974f5 D230150 A230012 101 True False False 1 9652 2293.5800000000 143 9652 48 48 2293.2100000000 2293.9900000000 0.7800000000 499 3876 0.6666666666 7 21 2293.6100000000 594.4814603684 48 100 1120.6250000000 False False 828 1902 1006 1106 1099 1077 1348 817 988 1068 1267 1187 1080 1183 829 1575 938 1381 1282 1597 894 1339 1141 1401 1029 1279 1123 1479 1103 772 1164 673 880 1050 1142 1231 1268 1038 940 1512 626 1122 1186 792 1177 1013 844 1014 962672d2-8750-46fd-9a76-e598aa2319da Glucose-6-phosphate Sugar (Phosphate) M000513 101 D- C6H13O9P InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 56-73-5 ChEBI:4170 C00092 glucose-6-p 249ea5fd-66e6-4293-838b-586365a336f4 Glucose-6-phosphate (1MEOX) (6TMS) MP A233002 101 C25H64NO9PSi6 True False False 1 9653 2300.7900000000 143 9653 23 21 2299.6700000000 2301.7600000000 2.0900000000 500 12165 1.0000000000 1 3 2300.9900000000 113.1587836954 21 100 81.0476190476 False False 63 77 91 86 98 85 79 80 81 51 80 76 77 82 67 141 74 63 80 84 87 9654 2319.9100000000 143 9654 59 40 2318.5900000000 2320.7000000000 2.1100000000 504 10648 1.0000000000 1 1 2319.9100000000 100.0000000000 40 100 114.2750000000 False False 87 178 69 100 125 91 143 137 124 103 139 143 62 109 161 105 146 116 69 126 173 79 167 98 83 77 84 64 102 106 132 89 62 189 72 127 165 119 95 155 cdf15815-3903-4fe0-9548-093eea1d517f NA A234001 101 True False False 1 9655 2326.4100000000 143 9655 57 55 2325.5200000000 2326.9300000000 1.4100000000 505 0 0.6296296296 15 27 2326.4900000000 1036.2854284364 55 100 756.4909090909 False False 1412 813 346 420 1025 466 188 60 2636 1739 1051 161 71 688 2971 384 1618 265 1310 467 449 2110 292 430 535 662 740 620 2334 524 80 1131 287 1075 93 643 2525 444 454 156 412 108 483 134 398 355 288 670 1114 417 165 713 2250 265 160 9656 2342.6800000000 143 9656 57 46 2341.9600000000 2343.4800000000 1.5200000000 512 7100 1.0000000000 1 1 2342.6800000000 100.0000000000 46 100 159.9130434782 False False 156 271 89 204 189 102 214 179 209 82 199 178 112 240 155 170 158 103 139 207 165 108 212 217 94 145 217 156 96 179 112 130 107 150 211 85 187 215 191 140 189 149 121 165 84 175 bdba1211-1afe-4cf4-8ed6-509bff3a2b57 NA A237001 101 True False False 1 9657 2352.0400000000 143 9657 49 49 2351.7000000000 2352.2500000000 0.5500000000 514 3635 0.7884615384 8 52 2352.0200000000 1471.9041353532 49 100 3878.7346938775 False False 6922 12988 12188 2567 3666 2622 3428 3352 3271 3067 4429 230 2768 2865 2839 2006 3360 10530 3694 3508 4730 3760 4840 3585 4823 2353 3477 3460 4059 2051 5453 2675 6112 3319 2202 2632 2720 3150 2542 3331 3350 1738 3676 3138 5890 2540 3570 2430 2152 9658 2363.7300000000 143 9658 11 10 2363.3900000000 2364.2300000000 0.8400000000 516 9760 1.0000000000 1 1 2363.7300000000 100.0000000000 10 100 110.8000000000 False False 156 265 70 109 53 59 93 179 62 62 9659 2380.9800000000 143 9659 54 37 2379.7100000000 2382.0200000000 2.3100000000 521 8407 0.4000000000 2 5 2381.0000000000 135.6741395158 37 100 89.2162162162 False False 58 161 98 65 80 73 67 82 79 98 100 106 62 127 72 149 108 110 118 79 93 64 111 89 92 88 107 68 77 58 75 67 83 91 89 96 61 416519bb-55ee-4191-9e7b-504a4dcb663f NA A243002 101 True False False 1 9660 2400.8000000000 143 9660 48 48 2400.2700000000 2401.3100000000 1.0400000000 525 3529 0.0909090909 6 33 2400.8900000000 998.6856280501 48 100 532.1041666666 False False 532 916 601 474 435 428 592 542 304 375 583 521 565 474 383 750 687 986 767 698 379 678 421 728 512 603 420 861 476 564 465 488 398 499 430 537 434 625 344 575 276 479 601 451 500 528 317 339 9661 2434.2500000000 143 9661 53 48 2433.6300000000 2434.8000000000 1.1700000000 534 11295 1.0000000000 1 1 2434.2500000000 100.0000000000 48 100 273.7083333333 False False 292 742 301 252 209 263 271 254 247 277 302 234 305 262 244 324 336 335 346 254 219 325 291 312 210 291 302 252 206 275 243 246 192 245 264 223 211 243 222 300 190 251 292 319 257 244 228 235 9662 2462.6500000000 143 9662 7 7 2462.2800000000 2462.9000000000 0.6200000000 541 15106 1.0000000000 1 1 2462.6500000000 100.0000000000 7 100 67.2857142857 False False 82 59 72 54 76 63 65 9663 2470.5600000000 143 9663 51 38 2469.7300000000 2471.7000000000 1.9700000000 543 13047 1.0000000000 1 1 2470.5600000000 100.0000000000 38 100 92.0000000000 False False 100 79 94 76 84 102 85 92 104 67 132 117 121 116 95 103 85 120 61 97 81 146 94 65 76 74 53 59 102 97 90 110 73 112 99 57 93 85 9664 2489.7000000000 143 9664 14 12 2489.2900000000 2490.1400000000 0.8500000000 545 6437 1.0000000000 1 1 2489.7000000000 100.0000000000 12 100 70.4166666666 False False 102 78 51 85 69 65 76 63 72 65 52 67 9665 2548.0900000000 143 9665 47 47 2547.6400000000 2548.5600000000 0.9200000000 555 5092 2.0000000000 1 1 2548.0900000000 100.0000000000 47 100 338.9148936170 False False 67 114 108 321 229 447 390 505 207 461 367 375 412 306 361 501 69 520 447 261 494 532 357 267 270 358 352 478 358 159 302 421 380 365 392 349 393 360 411 274 252 294 67 414 406 503 253 9666 2564.7100000000 143 9666 51 48 2564.2000000000 2565.3600000000 1.1600000000 559 9169 1.0000000000 1 1 2564.7100000000 100.0000000000 48 100 331.5000000000 False False 354 580 352 344 322 299 287 418 145 284 364 295 363 277 364 285 436 451 333 288 354 399 354 393 178 282 383 352 335 389 336 273 329 306 312 327 355 294 401 304 173 296 365 270 256 426 384 245 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 9667 2616.6300000000 143 9667 47 47 2616.0500000000 2617.0900000000 1.0400000000 569 1103 0.9310344827 10 87 2616.6300000000 5336.3187225426 47 100 39490.5957446809 False False 41422 37356 40160 34515 39098 35961 35175 37839 43385 45589 34812 41033 38192 38892 50483 37420 39893 38005 37297 39474 45053 39133 42713 36964 34339 36332 41390 38773 43857 39204 37653 42452 47645 41144 33950 38270 36129 37022 43785 35698 34775 36617 40564 42153 39518 47138 37786 9668 2619.2600000000 143 9668 7 7 2619.1600000000 2619.5900000000 0.4300000000 569 1128 0.4761904761 6 21 2619.6400000000 851.2571140199 7 100 33117.5714285714 False False 34691 42379 40082 23131 32127 19785 39628 9669 2620.2900000000 143 9669 13 13 2620.0400000000 2620.7800000000 0.7400000000 569 1269 2.0000000000 1 1 2620.2900000000 100.0000000000 13 100 12928.3846153846 False False 3292 26999 10699 4227 22370 3506 22371 13904 5629 8847 12898 16982 16345 9670 2621.6300000000 143 9670 17 17 2621.3400000000 2622.6600000000 1.3200000000 569 1106 4.0000000000 1 3 2621.6300000000 680.3326372942 17 100 30037.8823529412 False False 19880 31778 31837 31349 34046 31517 32411 35950 33025 33771 3061 32972 30571 32014 34916 30181 31365 9671 2626.8400000000 143 9671 19 18 2626.2500000000 2627.8100000000 1.5600000000 571 13420 1.0000000000 1 1 2626.8400000000 100.0000000000 18 100 2558.6666666666 False False 43978 119 81 216 78 151 151 182 84 115 55 191 64 120 92 75 144 160 9672 2648.9100000000 143 9672 59 47 2648.0600000000 2650.2900000000 2.2300000000 578 6519 1.0000000000 2 2 2648.8300000000 100.0000000000 47 100 198.8085106382 False False 82 135 223 152 196 191 287 140 228 134 207 284 148 245 301 111 341 246 161 260 267 196 196 193 153 209 196 197 69 241 95 246 321 199 224 229 195 240 199 152 159 195 54 182 228 262 175 0395cf9d-b000-48f1-b131-2a0fa4bbdfb7 NA A269002 101 True False False 1 9673 2657.2800000000 143 9673 49 49 2656.7600000000 2657.8400000000 1.0800000000 580 3408 0.8064516129 15 31 2657.2200000000 1118.9623943356 49 100 567.3061224489 False False 746 944 598 422 602 683 698 607 414 431 637 580 553 399 662 550 816 721 581 833 597 582 412 593 445 622 528 625 380 635 780 692 574 391 421 662 405 632 411 623 156 145 562 517 578 912 517 559 365 9674 2684.5400000000 143 9674 54 47 2683.8600000000 2685.2200000000 1.3600000000 588 6291 1.0000000000 1 3 2684.5900000000 100.5882841052 47 100 225.2765957446 False False 235 303 218 160 240 278 299 210 201 159 206 251 250 195 284 234 308 299 242 291 115 229 110 280 175 287 189 260 163 242 265 262 213 168 166 237 162 252 173 247 173 229 199 355 195 207 172 9675 2691.5700000000 143 9675 12 11 2691.1100000000 2691.7300000000 0.6200000000 590 3716 0.2000000000 4 15 2691.8000000000 164.0576096448 11 100 134.8181818181 False False 147 324 143 58 162 68 86 101 101 145 148 c18516d2-27c6-4a2d-b6ae-02a6d90e5610 D270080 A270009 101 True False False 1 9676 2697.8000000000 143 9676 48 48 2697.2500000000 2698.3900000000 1.1400000000 593 4862 0.3076923076 6 13 2697.6800000000 319.6499895946 48 100 495.9375000000 False False 114 309 216 406 376 642 469 801 351 487 533 475 517 444 682 739 272 896 727 529 670 851 493 501 378 552 520 874 454 339 389 153 527 460 463 567 467 587 649 554 364 344 430 117 613 539 567 398 9677 2705.6200000000 143 9677 14 13 2705.2700000000 2706.1200000000 0.8500000000 594 5444 0.5000000000 3 4 2705.5500000000 100.0000000000 13 100 105.9230769230 False False 76 246 146 102 66 60 73 163 81 74 85 107 98 9678 2713.1700000000 143 9678 15 12 2712.9300000000 2714.2100000000 1.2800000000 597 4598 0.4000000000 10 10 2713.1800000000 100.0000000000 12 100 122.9166666666 False False 150 252 96 56 233 67 61 100 116 220 51 73 695ee371-8df9-4915-942e-8b5ea4c7cf09 Trehalose, alpha,alpha'- Sugar (Disaccharide) M000671 101 D-, alpha-, D- alpha'- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 99-20-7 ChEBI:16551 C01083 trehalose 1a695ffd-3a06-4b79-a4c1-a600d9563358 Trehalose, alpha,alpha'-, D- (8TMS) A274002 101 C36H86O11Si8 True False False 1 9679 2720.0300000000 143 9679 48 48 2719.6400000000 2720.5700000000 0.9300000000 598 964 0.8709677419 19 31 2719.8500000000 204.8954041264 48 100 629.3750000000 False False 477 892 411 575 680 708 792 852 595 605 708 622 758 696 391 734 433 650 663 763 531 760 731 740 704 585 720 701 546 554 563 432 487 523 627 702 681 612 535 817 382 717 670 362 677 617 484 745 9680 2731.3400000000 143 9680 49 48 2730.9600000000 2731.7500000000 0.7900000000 600 2489 6.0000000000 1 1 2731.3400000000 100.0000000000 48 100 449.6875000000 False False 536 1020 541 379 481 387 551 695 253 190 564 438 646 306 174 794 576 636 731 591 173 746 258 307 492 619 321 394 380 575 405 678 144 354 318 575 366 558 126 628 81 420 604 452 440 279 101 302 9681 2736.8900000000 143 9681 18 16 2736.5700000000 2737.1400000000 0.5700000000 601 9995 1.0000000000 1 1 2736.8900000000 100.0000000000 16 100 92.3125000000 False False 62 106 72 59 132 105 57 140 101 156 56 84 74 81 118 74 9682 2760.7500000000 143 9682 38 28 2759.7300000000 2761.7900000000 2.0600000000 609 8751 1.0000000000 1 1 2760.7500000000 100.0000000000 28 100 92.7142857142 False False 126 247 186 76 79 63 72 103 130 73 77 93 65 60 57 81 56 75 67 128 63 126 53 92 98 81 71 98 9683 2773.4000000000 143 9683 7 7 2773.2000000000 2773.8400000000 0.6400000000 613 11787 1.0000000000 1 1 2773.4000000000 100.0000000000 7 100 68.1428571428 False False 56 77 101 66 57 62 58 9684 2780.4400000000 143 9684 22 16 2779.5500000000 2781.0700000000 1.5200000000 614 6873 0.5000000000 3 4 2780.4200000000 118.9819219590 16 100 82.8750000000 False False 93 156 109 67 78 62 91 137 68 81 65 61 64 72 58 64 92539660-12ad-4c0d-9dea-43d836c92998 NA A279007 101 True False False 1 9685 2798.8400000000 143 9685 55 55 2798.3200000000 2799.4600000000 1.1400000000 617 425 0.7857142857 17 28 2798.7500000000 308.1438031073 55 100 2302.4545454545 False False 1943 1330 2876 2415 1985 2102 2046 570 2927 2747 1971 2394 1089 4003 338 2801 3589 1336 4581 1281 2016 3156 2382 2636 3021 2837 3369 2277 3806 1502 967 2515 3502 2177 882 3248 3066 3158 1937 1581 2550 2448 3053 2095 1707 2485 2038 420 1752 2024 683 3920 3741 2401 959 9686 2817.4500000000 143 9686 44 38 2816.3400000000 2818.4900000000 2.1500000000 620 3287 2.0000000000 1 1 2817.4500000000 100.0000000000 38 100 133.1842105263 False False 192 103 87 54 122 266 272 130 92 164 78 264 219 65 71 220 76 59 83 210 89 76 218 113 161 130 100 193 57 115 72 79 59 94 162 72 131 313 9687 2826.0600000000 143 9687 49 36 2825.0600000000 2827.7600000000 2.7000000000 625 6643 1.0000000000 1 1 2826.0600000000 100.0000000000 36 100 89.3611111111 False False 86 72 54 100 69 66 84 138 53 96 110 60 114 159 63 112 116 110 140 66 77 60 56 80 129 119 98 75 80 51 105 80 77 62 108 92 9688 2882.6800000000 143 9688 64 42 2880.9700000000 2883.8400000000 2.8700000000 641 4525 1.0000000000 1 1 2882.6800000000 100.0000000000 42 100 131.8809523809 False False 182 225 95 100 129 93 172 188 124 162 106 145 119 75 148 124 164 199 191 184 92 131 92 157 94 145 90 118 109 147 88 102 144 101 166 142 94 137 141 143 82 99 9689 2903.6300000000 143 9689 45 37 2902.6600000000 2904.9000000000 2.2400000000 644 9576 1.0000000000 1 1 2903.6300000000 100.0000000000 37 100 95.4054054054 False False 90 126 111 64 68 93 83 86 78 105 70 88 120 94 145 72 185 85 82 132 81 133 96 64 112 108 89 63 91 108 84 73 91 80 97 87 96 14ad3817-ee30-457e-b428-7d849e112bd6 D293621 A293006 101 True False False 1 9690 2932.1500000000 143 9690 54 48 2931.1400000000 2932.9700000000 1.8300000000 649 8121 0.5000000000 2 4 2932.1000000000 388.2933032677 48 100 252.3750000000 False False 176 351 372 160 135 309 215 412 194 206 163 236 212 122 354 246 405 450 221 405 237 385 229 371 155 251 294 364 171 240 215 159 198 347 234 243 238 351 289 210 67 180 174 137 301 233 374 123 9691 2960.1000000000 143 9691 62 48 2959.0100000000 2961.4800000000 2.4700000000 654 4091 0.6666666666 2 3 2960.0900000000 146.8570462871 48 100 145.9791666666 False False 138 247 166 145 153 111 179 162 121 225 103 149 147 155 164 128 109 129 165 203 165 125 166 103 140 154 90 106 146 115 135 116 160 128 139 135 177 157 212 154 100 142 90 96 151 140 229 137 0474c672-d911-40e4-8ab7-15fa4d072a9c NA A311002 101 True False False 1 9692 3071.9700000000 143 9692 50 48 3071.2900000000 3072.4900000000 1.2000000000 670 2116 0.8947368421 18 19 3071.9800000000 106.8161249230 48 100 412.3541666666 False False 515 873 659 317 332 459 387 560 249 285 468 314 364 317 506 294 818 591 336 490 392 419 324 660 212 270 455 514 296 419 388 439 344 538 328 351 413 518 343 324 60 286 316 332 501 560 418 239 720eea6c-2455-46e5-9cfa-a6800c4e0d6f Raffinose Sugar (Trisaccharide) M000049 101 D- C18H32O16 InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 512-69-6 ChEBI:16634 C00492 raffinose 176f3289-5e77-4e1b-8695-fa71478f18f9 Raffinose (11TMS) A337002 101 C51H120O16Si11 True False False 1 9693 3323.7700000000 143 9693 47 47 3323.2500000000 3324.5400000000 1.2900000000 754 2904 0.6818181818 18 22 3323.7400000000 172.3097999857 47 100 648.4255319148 False False 629 927 1043 520 482 723 611 1091 354 412 641 596 880 429 1051 627 911 865 676 1275 449 769 413 704 400 518 643 590 352 465 529 624 579 428 882 744 1355 454 490 97 489 404 339 1066 763 867 320 9694 956.2800000000 144 9694 46 39 955.7900000000 956.9500000000 1.1600000000 1 7070 1.0000000000 1 1 956.2800000000 100.0000000000 39 100 97.2564102564 False False 72 70 84 70 96 113 88 122 91 59 91 78 227 91 109 99 147 85 108 92 65 63 101 84 62 96 71 124 104 140 87 105 72 77 95 79 118 90 168 9695 964.3500000000 144 9695 57 55 963.9600000000 965.2100000000 1.2500000000 6 5840 1.0000000000 1 1 964.3500000000 100.0000000000 55 100 260.4909090909 False False 241 324 195 272 295 192 161 178 295 214 185 322 215 333 273 330 165 303 327 144 379 343 250 296 284 261 318 299 266 237 216 326 318 306 275 256 244 221 283 282 315 261 332 281 320 271 235 172 140 151 292 267 277 255 134 9696 971.0200000000 144 9696 33 31 970.5400000000 971.7400000000 1.2000000000 8 9963 1.0000000000 1 1 971.0200000000 100.0000000000 31 100 78.4516129032 False False 90 70 66 77 106 76 59 80 66 105 63 73 240 55 76 56 62 56 57 118 54 59 60 82 74 54 84 61 101 80 72 9697 978.8300000000 144 9697 11 10 978.2700000000 979.3300000000 1.0600000000 9 7743 1.0000000000 1 1 978.8300000000 100.0000000000 10 100 111.6000000000 False False 79 213 100 159 55 63 199 65 121 62 9698 980.2600000000 144 9698 16 14 979.6500000000 980.8900000000 1.2400000000 9 11651 1.0000000000 1 1 980.2600000000 100.0000000000 14 100 81.6428571428 False False 91 53 163 62 94 73 58 111 75 82 86 57 69 69 9699 999.3100000000 144 9699 59 55 998.7300000000 1000.3400000000 1.6100000000 17 6461 1.0000000000 1 2 999.2800000000 134.4006336730 55 100 316.5454545454 False False 184 170 164 163 176 236 130 1115 205 1003 219 206 900 157 1009 220 86 183 228 112 1369 212 155 169 241 188 171 177 144 190 196 200 218 236 198 222 170 168 195 244 162 218 265 199 157 1309 214 882 116 120 976 261 208 233 161 9700 1044.8600000000 144 9700 27 21 1044.4900000000 1045.4600000000 0.9700000000 33 14332 1.0000000000 1 1 1044.8600000000 100.0000000000 21 100 97.3809523809 False False 89 56 80 107 76 164 120 147 134 66 60 118 123 95 79 83 104 120 67 62 95 9701 1068.7100000000 144 9701 49 47 1067.6100000000 1070.1900000000 2.5800000000 41 13270 1.0000000000 1 1 1068.7100000000 100.0000000000 47 100 257.2765957446 False False 188 83 175 277 236 160 202 206 461 236 245 107 383 469 179 253 298 171 492 373 386 339 205 280 258 326 211 280 218 241 158 147 316 292 207 249 231 349 355 348 98 134 103 277 319 313 258 9702 1087.2300000000 144 9702 54 41 1086.4900000000 1088.2100000000 1.7200000000 48 6568 1.0000000000 1 1 1087.2300000000 100.0000000000 41 100 117.8048780487 False False 76 135 73 104 87 161 94 90 89 124 218 68 163 119 61 124 133 56 133 200 66 123 157 76 117 152 231 61 89 91 142 79 89 89 157 166 171 102 156 103 105 9703 1104.1200000000 144 9703 31 25 1103.6700000000 1104.8100000000 1.1400000000 56 4487 1.3333333333 1 3 1104.1700000000 187.3606224636 25 100 176.7200000000 False False 67 76 476 90 211 184 67 329 477 56 331 60 227 89 66 67 63 190 138 253 131 323 165 181 101 9704 1112.6700000000 144 9704 30 25 1111.5100000000 1113.5600000000 2.0500000000 59 8801 0.6666666666 2 6 1112.4600000000 233.3949726729 25 100 406.2800000000 False False 195 89 1100 115 547 1265 78 767 64 334 158 293 712 71 357 638 305 1229 162 350 63 85 207 875 98 0f3d1985-dba7-4525-92f5-cef822a2a08f NA114002 (classified unknown) A114002 101 True False False 1 9705 1131.2800000000 144 9705 49 48 1130.2400000000 1131.9300000000 1.6900000000 70 1857 0.6785714285 26 28 1131.1400000000 1794.2689172161 48 100 677.6875000000 False False 1118 137 189 1512 806 643 575 2980 572 479 1016 516 754 1597 359 259 1474 292 151 89 256 383 205 131 1695 219 371 358 1047 1749 228 726 209 74 233 338 387 65 1236 653 792 1110 1881 230 517 430 143 1345 9706 1146.5800000000 144 9706 57 42 1145.9000000000 1147.5200000000 1.6200000000 72 11025 1.0000000000 1 1 1146.5800000000 100.0000000000 42 100 89.2857142857 False False 109 228 95 67 85 89 69 64 51 75 91 62 77 72 66 167 125 110 117 62 100 78 69 81 74 74 116 59 111 98 125 83 70 79 117 90 56 68 93 92 67 69 9707 1162.3200000000 144 9707 15 13 1161.8400000000 1162.7800000000 0.9400000000 78 14993 1.0000000000 1 1 1162.3200000000 100.0000000000 13 100 77.3076923076 False False 62 103 90 67 71 88 81 68 83 96 82 61 53 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline 9605bd7c-d569-4828-ad7f-6ed100146953 Proline (1TMS) A117006 101 C8H17NO2Si True False False 1 9708 1178.6400000000 144 9708 40 40 1178.0400000000 1179.3400000000 1.3000000000 86 3774 0.8275862068 3 29 1178.6000000000 1954.8850065899 40 100 14075.2500000000 False False 23996 15016 11535 11613 5171 9243 20365 3274 11884 6683 7184 4302 16295 30540 33625 22038 43100 29414 3395 16233 13324 20336 4092 27410 4252 14436 8931 17767 2948 6324 19160 7350 20582 19994 6367 5780 20995 9782 3466 4808 9709 1180.2200000000 144 9709 8 8 1179.8700000000 1180.7600000000 0.8900000000 87 7327 1.0000000000 1 1 1180.2200000000 100.0000000000 8 100 6032.7500000000 False False 44409 615 604 676 259 658 518 523 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 9710 1196.8300000000 144 9710 41 41 1196.2600000000 1197.4600000000 1.2000000000 91 3758 0.6923076923 24 26 1196.7900000000 178.1850504435 41 100 453.6341463414 False False 233 207 450 175 180 581 906 120 201 230 648 1932 251 250 167 267 847 197 542 194 219 254 646 286 416 251 836 1338 509 150 419 163 1004 200 595 126 164 390 654 1042 359 9711 1207.5900000000 144 9711 61 50 1206.5700000000 1208.5000000000 1.9300000000 95 10188 1.0000000000 1 1 1207.5900000000 100.0000000000 50 100 2438.1800000000 False False 2337 1586 12882 1167 539 4816 5434 1342 1919 298 2598 1993 7393 556 1430 6637 62 6095 800 980 1822 1044 1001 1614 1278 407 3456 1220 964 470 873 4714 8309 5999 1676 544 1179 1516 1163 704 496 120 1263 5879 5453 1317 1128 1906 989 2541 9712 1230.6700000000 144 9712 11 10 1230.5500000000 1231.0500000000 0.5000000000 107 8787 1.0000000000 1 1 1230.6700000000 100.0000000000 10 100 89.3000000000 False False 82 89 87 115 110 71 105 94 62 78 9713 1253.0500000000 144 9713 48 48 1252.4400000000 1253.5300000000 1.0900000000 114 4352 0.9122807017 5 57 1253.0500000000 11828.7476964607 48 100 27752.4375000000 False False 26112 17232 38227 28633 25209 25561 42416 20368 11934 34561 34300 24505 25116 18897 28809 31443 45847 32808 40906 13822 43432 26141 31823 37142 33185 30813 47050 27832 19074 36013 23991 9072 35779 29261 42149 33002 34105 11594 42479 142 8941 21692 22110 19642 34132 30789 15169 18857 587ce5aa-008a-469c-ab39-82cc4d0ca779 Ethanolamine Alcohol (Amino) M000096 101 no C2H7NO InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 141-43-5 ChEBI:16000 C00189 ethanolamine 3771176a-f95b-494a-8172-e57260ac372c Ethanolamine (3TMS) A128002 101 C11H31NOSi3 5630-81-9 True False False 1 9714 1259.4500000000 144 9714 55 55 1259.1500000000 1259.7200000000 0.5700000000 118 3853 1.0000000000 15 18 1259.4500000000 236.9172294711 55 100 1814.8545454545 False False 1683 1939 1493 2077 1764 1570 1544 1705 1788 1846 1729 2240 1679 1507 1772 1815 1602 1928 2442 1554 1782 1649 1718 1804 1959 2291 1734 1905 1793 1901 1607 1973 1752 2146 1734 1706 1665 2069 1941 2044 1740 2077 1787 2046 2025 1646 1866 1616 1641 1540 1578 1716 1796 2257 1636 9715 1272.3600000000 144 9715 36 27 1271.6900000000 1273.2300000000 1.5400000000 121 14096 1.0000000000 1 1 1272.3600000000 100.0000000000 27 100 79.7777777777 False False 83 67 67 54 52 57 74 89 85 117 154 106 90 93 63 69 108 84 87 67 75 77 70 66 72 57 71 9716 1280.5700000000 144 9716 31 26 1280.0700000000 1281.3000000000 1.2300000000 126 13101 1.0000000000 1 1 1280.5700000000 100.0000000000 26 100 132.5384615384 False False 157 324 74 82 78 94 54 98 679 299 80 74 78 126 90 268 75 73 103 59 69 70 73 54 118 97 9717 1289.9600000000 144 9717 47 40 1289.3700000000 1290.6700000000 1.3000000000 128 6403 1.0000000000 1 1 1289.9600000000 100.0000000000 40 100 100.1000000000 False False 72 123 55 113 94 74 56 95 83 94 77 154 102 132 66 97 85 102 108 149 112 92 123 126 141 68 74 61 137 126 80 123 60 129 132 76 108 128 104 73 9718 1296.2000000000 144 9718 48 48 1295.6800000000 1296.9700000000 1.2900000000 130 2011 1.0000000000 3 3 1296.2000000000 100.0000000000 48 100 12218.6666666667 False False 9092 9266 60086 3317 3005 15054 36500 7733 3371 249 8722 3129 67659 1172 310 66790 11826 14629 5974 27455 289 8731 1144 6133 3323 27789 1298 7618 1124 6306 12051 24646 2187 1429 2028 6197 2677 9951 192 5621 247 42825 38418 7449 3961 1404 241 5878 9719 1302.0800000000 144 9719 49 49 1301.6000000000 1302.6100000000 1.0100000000 132 4413 10.0000000000 1 1 1302.0800000000 100.0000000000 49 100 440.2653061224 False False 337 709 581 296 343 340 705 456 305 108 417 261 418 284 185 834 97 400 371 606 704 163 382 201 512 383 643 221 473 205 350 426 367 257 316 327 454 301 793 202 468 105 489 628 2553 319 357 197 724 9720 1309.2200000000 144 9720 9 8 1308.7600000000 1309.5200000000 0.7600000000 136 8256 1.0000000000 3 3 1309.3800000000 100.0000000000 8 100 74.5000000000 False False 68 104 71 102 64 69 65 53 9721 1312.8500000000 144 9721 17 15 1312.3000000000 1313.4300000000 1.1300000000 137 12106 1.0000000000 1 1 1312.8500000000 100.0000000000 15 100 63.0000000000 False False 65 52 58 70 65 58 67 60 67 71 52 60 76 62 62 9722 1319.2000000000 144 9722 46 44 1318.8800000000 1319.8300000000 0.9500000000 140 3103 4.0000000000 1 1 1319.2000000000 100.0000000000 44 100 188.6590909090 False False 103 189 150 142 213 163 162 179 164 192 207 170 237 197 199 192 181 281 178 165 243 186 171 144 251 184 86 206 296 79 199 226 240 176 247 160 226 224 188 67 171 224 250 193 9723 1345.1300000000 144 9723 49 48 1344.8400000000 1345.5100000000 0.6700000000 153 3512 1.0000000000 1 3 1345.1300000000 657.2410761661 48 100 304.6250000000 False False 82 199 139 325 315 355 273 228 341 454 266 336 284 426 423 289 135 206 201 206 595 255 445 243 349 318 382 195 323 150 397 173 497 321 340 325 373 204 459 325 579 205 263 159 224 366 383 291 9724 1350.0500000000 144 9724 48 48 1349.7800000000 1350.2900000000 0.5100000000 154 4231 9.5000000000 2 4 1350.0500000000 437.5777904419 48 100 1265.5208333333 False False 585 1161 1950 639 773 1934 2709 885 987 222 2090 1082 5079 568 276 4894 653 984 1187 2404 251 828 558 1292 888 1945 591 857 508 933 1928 976 1485 896 574 848 693 1951 197 728 306 3483 3368 747 954 778 210 910 9725 1364.2000000000 144 9725 10 9 1363.9100000000 1364.6100000000 0.7000000000 159 5555 1.0000000000 2 2 1364.2700000000 100.0000000000 9 100 65.4444444444 False False 97 76 63 61 59 65 52 56 60 9726 1368.2500000000 144 9726 51 48 1367.7500000000 1368.8400000000 1.0900000000 161 10088 1.0000000000 1 1 1368.2500000000 100.0000000000 48 100 191.7708333333 False False 322 667 354 164 165 143 235 142 112 102 262 105 300 145 64 294 234 187 184 221 97 162 174 280 161 171 145 158 128 195 158 302 186 138 97 157 125 168 82 140 102 278 293 418 138 168 69 113 9727 1375.3300000000 144 9727 49 38 1374.7000000000 1376.0500000000 1.3500000000 163 4122 2.0000000000 1 1 1375.3300000000 100.0000000000 38 100 142.8421052631 False False 101 279 58 57 191 301 72 58 176 134 428 71 450 65 61 187 76 74 143 132 66 79 72 211 97 250 60 77 76 76 137 55 363 341 58 83 104 109 f172da52-dc56-437b-a5e1-871d6803822c NA A141006 101 True False False 1 9728 1390.2300000000 144 9728 48 48 1389.9200000000 1390.5100000000 0.5900000000 171 4958 0.9655172413 23 29 1390.2400000000 147.1640378661 48 100 531.6041666666 False False 349 746 461 371 481 421 392 376 693 875 410 435 295 641 960 462 570 524 389 923 900 853 677 290 486 491 668 424 528 342 316 319 633 621 525 328 480 400 881 625 652 353 394 404 489 526 638 500 9729 1397.1800000000 144 9729 11 11 1396.8200000000 1397.6900000000 0.8700000000 176 12445 1.0000000000 1 1 1397.1800000000 100.0000000000 11 100 915.0000000000 False False 164 252 8491 193 91 113 192 312 94 71 92 9730 1405.8100000000 144 9730 52 48 1405.2900000000 1406.2600000000 0.9700000000 180 4947 11.5000000000 1 2 1405.7800000000 111.5318332289 48 100 198.8541666666 False False 124 232 140 170 204 174 260 263 130 151 283 252 237 127 101 340 210 317 306 223 148 394 172 215 202 247 142 333 212 218 142 150 109 94 163 225 162 193 89 322 112 157 248 101 236 153 171 191 011c13a9-2e87-47ba-8bfc-b4b403574ae9 D141181 A141013 101 True False False 1 9731 1411.1200000000 144 9731 48 48 1410.8300000000 1411.3000000000 0.4700000000 182 2886 0.9259259259 19 27 1411.1000000000 245.7093577844 48 100 672.4791666666 False False 393 715 848 495 532 699 673 470 789 952 704 728 522 727 907 721 631 632 520 1271 888 1123 790 518 439 775 878 532 554 501 658 468 765 832 530 547 656 587 762 711 647 581 581 308 661 717 669 672 9732 1418.5800000000 144 9732 8 8 1418.1500000000 1418.7300000000 0.5800000000 187 1826 0.6666666666 3 3 1418.4100000000 100.0000000000 8 100 133.3750000000 False False 151 102 120 164 177 65 143 145 9733 1421.0800000000 144 9733 48 48 1420.8000000000 1421.3000000000 0.5000000000 188 3448 0.9090909090 7 11 1421.0400000000 196.5498795906 48 100 1470.9791666666 False False 396 711 474 1889 1404 1388 584 1146 1565 3861 1172 1437 785 2157 3699 582 549 461 856 675 4564 1356 2393 870 898 773 1910 525 1891 424 1795 256 1612 1591 2303 1062 1725 761 3393 1543 2605 968 569 325 1198 1872 4411 1223 9734 1428.4200000000 144 9734 48 36 1427.9100000000 1429.3500000000 1.4400000000 192 731 1.0000000000 1 1 1428.4200000000 100.0000000000 36 100 71.3333333333 False False 62 70 83 64 82 64 77 87 95 59 79 64 55 72 71 56 76 83 72 65 78 68 63 91 58 57 81 65 62 74 80 67 71 67 82 68 9735 1453.2800000000 144 9735 54 46 1452.8400000000 1453.9500000000 1.1100000000 201 9225 1.0000000000 1 2 1453.2600000000 107.9575674955 46 100 169.0434782608 False False 105 363 106 222 106 158 124 138 231 154 133 106 202 230 161 170 200 123 237 163 187 175 83 175 236 233 148 138 97 84 174 166 217 147 159 112 305 213 158 153 109 145 136 178 219 197 9736 1455.2700000000 144 9736 33 29 1454.2900000000 1455.8000000000 1.5100000000 202 7755 1.0000000000 1 1 1455.2700000000 100.0000000000 29 100 142.2413793103 False False 135 125 114 193 112 161 181 215 136 282 70 96 280 107 190 108 108 169 85 71 86 78 177 184 261 123 111 67 100 9737 1462.8700000000 144 9737 48 48 1462.4800000000 1463.2900000000 0.8100000000 206 1009 48.0000000000 1 1 1462.8700000000 100.0000000000 48 100 1997.0833333333 False False 1243 2721 2057 1923 2092 2061 1955 2424 1751 2521 2349 1776 1998 1771 1841 3468 1859 2428 2408 3230 2151 3741 1980 1872 1452 2614 1972 1801 1666 1325 1529 987 1713 1421 1539 1970 1748 1761 2034 2783 1303 2064 2242 1411 2367 1657 1472 1409 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 9738 1475.7400000000 144 9738 49 49 1475.2400000000 1476.5500000000 1.3100000000 211 619 0.8965517241 54 87 1475.7400000000 427.1070872025 49 100 1841.8571428571 False False 656 1290 969 1530 1567 1696 944 900 1740 5411 1238 74 1088 1154 2408 6033 1435 851 1198 844 1229 5964 1142 2683 1814 1070 1051 2367 1000 1364 464 1538 414 4725 2294 1619 1079 1518 797 5374 1199 3894 1113 1370 799 1201 1962 4789 1392 9739 1481.0500000000 144 9739 41 35 1480.6200000000 1481.7100000000 1.0900000000 213 4531 2.0000000000 1 1 1481.0500000000 100.0000000000 35 100 78.7428571428 False False 56 146 56 125 71 69 78 85 109 58 130 76 82 58 75 85 80 64 91 69 60 54 66 99 67 81 79 70 86 91 72 81 57 63 67 9740 1485.6600000000 144 9740 8 7 1485.3200000000 1485.9600000000 0.6400000000 215 5743 0.4000000000 5 5 1485.6300000000 100.0000000000 7 100 101.4285714285 False False 78 113 121 67 116 92 123 9741 1499.8900000000 144 9741 45 30 1498.8200000000 1501.3400000000 2.5200000000 221 5414 1.0000000000 1 1 1499.8900000000 100.0000000000 30 100 101.5000000000 False False 87 114 176 73 91 79 69 75 61 190 53 86 212 103 82 70 62 79 58 94 108 64 63 68 59 69 350 209 64 77 9742 1508.0400000000 144 9742 41 35 1507.4300000000 1508.7100000000 1.2800000000 226 3607 4.0000000000 1 1 1508.0400000000 100.0000000000 35 100 211.3428571428 False False 239 184 93 225 287 123 136 188 84 392 87 518 89 118 62 201 112 142 152 145 240 63 1023 173 74 222 195 96 104 202 519 342 84 341 142 9743 1514.0700000000 144 9743 25 19 1513.4000000000 1515.4100000000 2.0100000000 229 8546 0.6666666666 3 3 1513.8900000000 108.0097662710 19 100 106.8421052631 False False 74 70 143 53 100 233 75 181 60 82 65 176 77 75 141 74 96 64 191 9744 1523.9400000000 144 9744 19 16 1523.3900000000 1524.6000000000 1.2100000000 232 7821 2.0000000000 1 1 1523.9400000000 100.0000000000 16 100 318.2500000000 False False 158 423 86 83 143 857 899 525 59 596 694 233 74 102 72 88 9745 1527.6500000000 144 9745 48 48 1527.1800000000 1528.0600000000 0.8800000000 234 4184 13.0000000000 1 1 1527.6500000000 100.0000000000 48 100 1205.4375000000 False False 617 914 355 1909 1602 1005 525 957 1508 2359 995 1148 166 2045 2795 364 325 529 1073 502 2198 1370 1702 1060 1268 689 1753 595 1882 514 1342 414 627 1856 2188 1030 1747 812 2496 1604 1214 551 499 556 1098 1533 2559 1011 9746 1537.8700000000 144 9746 53 39 1537.1400000000 1538.6200000000 1.4800000000 240 6788 0.1818181818 6 11 1537.3200000000 156.9713359811 39 100 90.3076923076 False False 78 230 144 72 68 86 91 100 72 93 89 126 166 69 64 69 103 75 62 59 101 76 68 83 107 65 60 95 108 69 60 75 78 75 126 138 79 75 68 9747 1543.1400000000 144 9747 56 49 1542.6500000000 1543.5400000000 0.8900000000 244 5010 5.0000000000 1 1 1543.1400000000 100.0000000000 49 100 142.0000000000 False False 153 199 150 135 132 143 53 179 64 137 182 114 126 81 145 192 126 236 152 146 124 225 139 142 173 94 105 199 161 128 129 106 97 186 137 101 110 116 132 327 205 146 115 119 141 128 128 133 67 9748 1552.6900000000 144 9748 49 48 1552.1100000000 1553.0500000000 0.9400000000 248 3981 13.0000000000 1 1 1552.6900000000 100.0000000000 48 100 285.6666666666 False False 307 687 406 229 316 227 338 323 213 219 327 235 282 241 131 341 640 347 363 387 199 339 227 351 217 324 236 343 197 332 239 322 148 139 182 300 224 278 185 400 135 341 337 330 280 212 132 204 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 9749 1570.4700000000 144 9749 48 48 1570.2500000000 1570.8400000000 0.5900000000 256 57 0.8070175438 16 57 1570.4800000000 1188.3366841773 48 100 2910.6041666666 False False 1340 3093 2067 2189 1928 2749 3071 3590 2102 2326 2419 2753 3747 2693 3032 5668 1974 6445 4872 3049 3026 5129 2429 2279 3343 3617 2388 6339 2805 2494 2435 2066 2543 2222 2532 3138 2670 2856 2641 3759 1929 2531 2833 1212 2392 2613 2287 2094 9750 1583.4400000000 144 9750 40 40 1582.7500000000 1583.8300000000 1.0800000000 262 2556 0.6764705882 9 34 1583.4800000000 1580.9554401536 40 100 2511.4750000000 False False 3241 7041 280 2934 4835 73 4881 254 1017 806 1652 110 3945 5657 7429 4850 3728 516 4448 5732 488 830 3809 1157 4957 171 529 1022 1467 2977 1549 5948 52 3161 84 75 5653 2347 630 124 9751 1594.3000000000 144 9751 37 34 1593.9500000000 1594.9900000000 1.0400000000 269 6483 1.0000000000 1 2 1594.3400000000 122.0722515414 34 100 112.3235294117 False False 142 142 58 117 124 122 72 110 145 135 53 156 91 98 131 75 107 126 95 84 80 73 178 139 117 128 102 127 115 99 100 112 146 120 9752 1599.3300000000 144 9752 49 48 1598.8400000000 1599.8000000000 0.9600000000 272 3903 0.8750000000 12 16 1599.4100000000 170.2155819480 48 100 528.3958333333 False False 390 592 657 565 528 533 345 398 599 547 528 494 268 559 732 385 454 399 393 454 654 532 679 607 470 419 551 433 859 450 564 370 441 590 814 594 679 450 770 601 412 678 408 285 472 546 812 403 9753 1612.2500000000 144 9753 50 48 1611.6700000000 1612.6100000000 0.9400000000 276 375 26.0000000000 1 1 1612.2500000000 100.0000000000 48 100 336.4583333333 False False 62 204 325 299 135 467 475 335 275 252 434 341 760 246 254 718 248 171 131 469 573 204 367 377 215 377 431 195 169 100 456 114 1102 391 218 305 313 340 180 224 374 683 554 82 279 461 208 257 9754 1616.7500000000 144 9754 33 25 1616.2000000000 1617.3900000000 1.1900000000 277 7362 0.6666666666 2 3 1616.6300000000 111.2278134975 25 100 72.4000000000 False False 78 106 61 79 64 51 59 67 71 71 76 83 71 62 56 63 75 76 69 62 125 75 69 77 64 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 9755 1644.7600000000 144 9755 47 47 1644.4900000000 1645.1600000000 0.6700000000 289 827 0.7111111111 35 45 1644.8600000000 167.0149806339 47 100 568.0212765957 False False 748 905 543 395 696 599 837 495 301 242 636 556 682 322 148 678 878 856 819 1129 277 539 326 663 498 847 326 642 380 842 715 638 222 193 313 699 429 838 208 734 660 630 715 957 422 164 355 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 9756 1665.0100000000 144 9756 48 48 1664.4100000000 1665.3100000000 0.9000000000 296 2415 0.8000000000 28 60 1665.0100000000 634.0361706849 48 100 1653.1250000000 False False 438 897 3356 1812 1228 2283 1255 1277 1349 1589 1961 1526 2516 1656 2008 2384 921 1063 896 1584 2379 1114 2970 2776 1361 1227 2428 607 827 489 2853 455 3540 2288 1542 1762 1892 1363 1413 1278 1645 2459 1955 223 1450 2431 1849 775 9757 1680.8500000000 144 9757 37 30 1679.8800000000 1681.6100000000 1.7300000000 304 1767 2.0000000000 1 1 1680.8500000000 100.0000000000 30 100 81.9000000000 False False 87 209 114 78 67 69 77 149 87 69 60 74 65 55 69 57 64 81 63 107 82 61 81 78 63 79 61 123 69 59 9758 1690.4200000000 144 9758 60 42 1689.5500000000 1691.2600000000 1.7100000000 309 6977 1.0000000000 1 1 1690.4200000000 100.0000000000 42 100 124.4285714285 False False 79 85 125 218 132 84 132 124 84 96 186 193 128 152 90 147 164 80 97 131 149 99 164 107 139 90 212 91 97 118 132 109 142 106 115 150 204 102 94 127 70 82 9759 1698.7000000000 144 9759 41 32 1698.1100000000 1699.3300000000 1.2200000000 315 3187 0.1739130434 11 23 1698.6900000000 168.2591704576 32 100 89.0000000000 False False 123 206 134 66 70 71 59 63 79 85 160 95 85 60 69 60 58 83 57 85 143 88 99 68 70 99 70 80 88 98 87 90 9760 1705.1600000000 144 9760 43 40 1704.7200000000 1706.0100000000 1.2900000000 318 14933 1.0000000000 1 1 1705.1600000000 100.0000000000 40 100 157.0000000000 False False 85 93 398 89 213 149 142 164 287 285 162 74 209 91 149 176 93 178 219 116 86 226 161 182 80 391 67 72 222 152 71 182 94 139 195 128 99 176 97 88 9761 1707.6300000000 144 9761 48 45 1707.0600000000 1708.2800000000 1.2200000000 319 11343 1.0000000000 1 1 1707.6300000000 100.0000000000 45 100 167.5111111111 False False 273 180 154 142 233 64 265 243 397 193 164 89 112 76 148 124 326 184 125 145 345 95 149 67 133 109 124 192 198 170 71 76 345 93 89 313 106 235 255 80 87 199 76 137 157 9762 1716.0200000000 144 9762 52 45 1715.4500000000 1716.4300000000 0.9800000000 322 3596 3.5000000000 2 2 1715.9900000000 100.0000000000 45 100 170.9111111111 False False 151 122 153 266 94 173 151 206 64 115 210 287 270 162 119 203 149 205 188 120 208 265 169 127 226 223 182 108 341 130 105 158 220 127 199 153 103 170 74 189 154 192 231 107 122 9763 1720.4500000000 144 9763 31 27 1719.6400000000 1720.7900000000 1.1500000000 324 3112 0.4285714285 8 14 1720.4700000000 126.7768841763 27 100 77.0000000000 False False 83 82 62 57 61 96 54 102 87 69 54 56 175 139 94 56 71 108 61 67 60 55 81 76 61 61 51 9764 1725.1500000000 144 9764 38 33 1724.7600000000 1725.8700000000 1.1100000000 327 10142 1.0000000000 1 1 1725.1500000000 100.0000000000 33 100 98.2424242424 False False 72 271 135 81 55 98 56 89 72 95 186 140 167 71 78 173 93 108 138 61 87 56 104 65 80 91 62 67 91 65 83 81 71 9765 1736.8200000000 144 9765 54 47 1736.3600000000 1737.3900000000 1.0300000000 331 3402 1.0000000000 1 1 1736.8200000000 100.0000000000 47 100 171.4680851063 False False 188 348 245 227 124 176 181 206 82 108 209 197 234 120 241 246 253 193 87 102 207 192 181 153 166 197 215 140 163 260 177 125 88 150 187 210 143 104 176 96 199 146 156 110 143 83 125 9766 1743.9000000000 144 9766 54 48 1743.2900000000 1744.5200000000 1.2300000000 333 6186 1.0000000000 2 2 1743.8800000000 100.0000000000 48 100 519.4791666666 False False 1269 2866 1727 372 441 315 465 352 164 307 477 323 371 525 238 422 1548 409 319 397 307 389 404 662 228 341 430 386 342 716 463 941 313 471 332 287 268 244 200 371 189 491 484 1035 386 426 237 285 9767 1752.7200000000 144 9767 56 48 1752.0800000000 1753.2200000000 1.1400000000 335 13091 1.0000000000 1 1 1752.7200000000 100.0000000000 48 100 114.2291666666 False False 196 390 133 85 108 103 91 106 103 108 95 70 104 99 97 78 109 270 69 110 226 77 100 78 99 78 96 103 88 74 166 102 200 102 83 80 73 88 99 121 73 94 114 200 94 83 84 84 9768 1756.7100000000 144 9768 52 48 1756.1900000000 1757.1200000000 0.9300000000 337 4758 0.1538461538 7 13 1756.7600000000 453.9364013667 48 100 259.7916666666 False False 317 310 291 357 247 255 363 351 98 67 338 394 377 221 127 288 368 382 337 69 108 254 258 332 249 282 285 402 262 271 382 351 144 203 243 270 240 295 118 326 70 275 282 160 273 254 117 207 9769 1767.4800000000 144 9769 63 44 1765.1600000000 1768.6400000000 3.4800000000 339 10709 1.0000000000 1 1 1767.4800000000 100.0000000000 44 100 124.7045454545 False False 117 124 116 123 52 74 185 76 85 62 297 254 95 189 195 122 233 138 64 131 124 65 61 79 218 161 180 190 84 136 70 62 95 116 134 92 133 98 108 105 136 99 138 71 9770 1775.0000000000 144 9770 24 20 1774.3100000000 1775.5200000000 1.2100000000 340 11898 1.0000000000 1 1 1775.0000000000 100.0000000000 20 100 76.1500000000 False False 74 72 55 74 66 66 68 89 82 114 98 75 83 74 84 90 56 61 86 56 9771 1789.3200000000 144 9771 54 48 1788.7400000000 1789.7700000000 1.0300000000 345 2696 2.0000000000 1 1 1789.3200000000 100.0000000000 48 100 173.0416666666 False False 93 135 114 152 122 210 144 194 147 186 156 208 195 183 208 234 102 205 229 166 229 209 204 184 155 179 195 176 197 114 168 101 218 150 187 149 182 162 163 215 169 196 203 93 181 198 181 165 9772 1802.5400000000 144 9772 45 45 1802.2200000000 1802.8200000000 0.6000000000 347 2950 19.3333333333 3 3 1802.5500000000 100.0000000000 45 100 2828.8888888888 False False 1791 2292 3045 3294 2420 2310 3903 5107 2813 2941 1713 3190 5599 2213 1750 1695 1394 5786 2389 4049 3783 1529 2329 3513 2328 2582 1551 2400 1269 4803 3018 2249 2029 2852 1566 5231 2041 3195 1800 2253 2771 2581 3670 4190 2073 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 9773 1811.6000000000 144 9773 48 48 1811.3300000000 1812.3700000000 1.0400000000 348 162 0.9237288135 51 118 1811.6000000000 1108.0464773529 48 100 8700.2916666666 False False 8430 8281 8510 7598 8252 7719 8278 8542 9005 10867 8436 7509 8464 8089 12688 8525 8582 8599 8412 8521 11152 8699 9462 8434 7994 7803 8279 8395 8520 8433 7671 8568 10765 8497 8241 8438 8458 8739 10720 8487 9285 7730 8362 8316 8369 9017 9734 7739 9774 1815.6200000000 144 9774 32 32 1814.5700000000 1816.7600000000 2.1900000000 348 163 0.8461538461 21 39 1815.5500000000 736.0651057398 32 100 6576.1562500000 False False 7246 718 7703 6434 5640 5207 6661 7810 6732 5442 6785 8110 7386 8278 7456 8177 7631 6496 5941 6658 7976 3287 6773 5156 6961 6573 7013 7629 6071 6726 6999 6762 9775 1822.3400000000 144 9775 18 16 1821.7900000000 1822.8700000000 1.0800000000 350 15004 1.0000000000 1 1 1822.3400000000 100.0000000000 16 100 113.0625000000 False False 67 76 143 70 79 65 557 116 84 57 69 143 74 64 89 56 9776 1840.0500000000 144 9776 47 47 1839.3700000000 1840.4400000000 1.0700000000 358 1944 19.5000000000 2 2 1839.9600000000 100.0000000000 47 100 706.4893617021 False False 556 660 669 728 893 796 637 318 644 1075 774 924 759 700 819 760 834 781 614 606 894 952 1136 526 614 794 874 509 751 763 352 558 585 721 886 772 502 406 831 421 764 959 183 766 1033 498 608 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 9777 1848.6100000000 144 9777 56 47 1847.9800000000 1849.6000000000 1.6200000000 362 2151 0.8630136986 73 73 1848.4500000000 100.0000000000 47 100 309.9787234042 False False 425 1100 461 174 163 177 111 239 126 380 104 120 306 307 259 246 1941 402 142 228 484 178 204 250 177 171 274 382 441 159 386 478 166 184 274 191 152 426 197 272 257 148 303 194 257 318 235 9778 1854.6300000000 144 9778 51 42 1853.9700000000 1855.1700000000 1.2000000000 365 8869 1.0000000000 1 1 1854.6300000000 100.0000000000 42 100 134.8571428571 False False 106 213 106 194 163 124 153 149 91 153 137 147 96 206 163 186 84 71 194 101 148 150 160 99 133 167 93 177 134 59 165 96 142 104 150 152 144 156 123 125 89 61 9779 1857.7000000000 144 9779 19 18 1856.8600000000 1858.0400000000 1.1800000000 365 10119 1.0000000000 1 1 1857.7000000000 100.0000000000 18 100 187.3333333333 False False 78 251 235 63 91 151 1192 87 173 67 182 78 144 159 94 132 134 61 9780 1866.1200000000 144 9780 66 45 1865.0500000000 1867.0700000000 2.0200000000 370 2901 1.0000000000 1 1 1866.1200000000 100.0000000000 45 100 113.5333333333 False False 106 132 94 102 108 141 116 120 110 143 125 89 133 153 130 97 65 102 102 125 118 135 108 198 110 112 122 107 87 95 105 108 122 90 87 129 74 97 67 98 156 139 166 90 96 9781 1874.9700000000 144 9781 69 48 1874.1900000000 1876.3400000000 2.1500000000 372 764 2.0000000000 1 1 1874.9700000000 100.0000000000 48 100 257.3958333333 False False 455 856 480 165 124 166 180 235 69 173 149 115 222 149 107 197 1354 702 180 165 281 175 169 309 134 196 192 632 111 353 114 308 239 150 170 214 162 166 241 217 166 228 124 396 167 192 156 150 9782 1894.8800000000 144 9782 58 44 1894.0800000000 1895.7000000000 1.6200000000 380 13106 1.0000000000 1 1 1894.8800000000 100.0000000000 44 100 105.5909090909 False False 80 78 90 134 88 83 65 169 79 95 91 115 178 114 152 122 107 116 78 93 84 146 93 110 126 106 96 71 137 93 118 70 83 85 165 95 85 97 92 95 107 118 159 88 9783 1900.2200000000 144 9783 84 51 1898.9900000000 1901.3300000000 2.3400000000 382 8488 1.0000000000 1 2 1900.4800000000 168.7444201863 51 100 98.9803921568 False False 115 182 94 96 95 90 93 94 76 70 86 66 93 69 74 102 88 101 107 92 106 71 94 111 110 114 116 115 106 120 64 117 123 95 131 86 107 108 87 126 121 86 134 64 62 123 88 93 96 102 89 ed1d1e61-fefb-430a-afdc-d1f4a957fc3d Mannitol Polyol (Hexitol) M000687 101 D- C6H14O6 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 69-65-8 ChEBI:16899 C00392 mannitol 17ebbe6c-f35a-4ae9-bb74-8f669ec70581 Mannitol (6TMS) A193002 101 C24H62O6Si6 True False False 1 9784 1908.2900000000 144 9784 25 22 1907.6100000000 1908.9500000000 1.3400000000 385 5350 0.2000000000 15 15 1907.7600000000 191.9170297804 22 100 84.7272727272 False False 101 207 122 76 52 64 76 60 75 144 58 74 91 81 73 115 62 88 59 57 62 67 9785 1912.7300000000 144 9785 7 7 1912.4900000000 1913.0900000000 0.6000000000 386 11920 1.0000000000 1 1 1912.7300000000 100.0000000000 7 100 74.4285714285 False False 118 72 58 83 63 65 62 9786 1916.3100000000 144 9786 30 30 1915.5200000000 1916.9300000000 1.4100000000 387 2778 12.0000000000 1 1 1916.3100000000 100.0000000000 30 100 861.3333333333 False False 2617 5889 1329 97 70 105 697 55 562 82 131 434 58 2309 126 181 85 793 936 612 830 2075 2400 66 72 766 538 1523 199 203 9787 1929.6600000000 144 9787 65 45 1928.7400000000 1930.5800000000 1.8400000000 391 3211 2.0000000000 1 1 1929.6600000000 100.0000000000 45 100 114.4888888888 False False 74 125 72 117 127 110 92 93 140 118 96 126 113 135 149 77 85 195 122 99 150 135 103 102 135 106 135 114 114 59 115 113 126 112 124 77 113 95 101 112 156 109 172 98 111 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 9788 1939.8600000000 144 9788 48 48 1939.1700000000 1940.4500000000 1.2800000000 397 1378 0.7956204379 63 137 1939.9200000000 1060.3168060548 48 100 5279.4583333333 False False 6613 7951 5564 4015 5177 4991 6811 7704 2751 1895 5751 5070 7404 3702 1766 9312 5418 8557 8794 9219 1918 9252 3067 6294 6389 7760 3357 9128 4062 5359 4038 5720 1641 3553 4355 6625 4054 7220 1651 8167 1341 4955 5563 5194 5794 3279 1134 4079 9789 1946.0200000000 144 9789 37 33 1945.2200000000 1946.7000000000 1.4800000000 399 413 13.0000000000 1 1 1946.0200000000 100.0000000000 33 100 325.0606060606 False False 1064 2374 548 81 58 90 193 239 75 161 122 75 884 55 81 219 327 177 225 84 795 51 894 71 61 194 75 189 174 95 772 157 67 9790 1961.8200000000 144 9790 54 46 1960.9800000000 1962.5100000000 1.5300000000 403 14955 1.0000000000 1 1 1961.8200000000 100.0000000000 46 100 158.2391304347 False False 323 552 524 116 105 145 126 280 78 130 177 93 127 100 102 126 374 194 122 138 151 191 118 82 172 97 215 101 194 132 240 113 74 76 141 94 196 117 100 93 79 127 138 105 134 67 9791 1977.2200000000 144 9791 51 48 1976.5200000000 1977.7500000000 1.2300000000 407 147 15.5000000000 2 2 1977.1600000000 100.0000000000 48 100 250.4583333333 False False 166 323 244 254 274 277 240 248 180 305 255 263 296 220 329 319 194 243 242 151 334 319 293 303 217 229 322 258 244 197 224 152 246 214 240 248 275 193 272 327 181 265 286 223 242 261 220 214 9792 1986.6600000000 144 9792 55 42 1985.5800000000 1987.1600000000 1.5800000000 411 711 1.5000000000 2 2 1986.6800000000 102.5057537158 42 100 116.1190476190 False False 135 242 129 88 102 84 139 128 58 112 82 98 142 84 66 139 189 190 70 180 65 118 136 150 84 153 71 130 85 120 99 83 146 88 114 149 136 109 115 102 71 96 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 9793 1997.3600000000 144 9793 47 47 1997.0200000000 1997.8800000000 0.8600000000 413 453 0.8606557377 25 122 1997.3900000000 1170.7610777523 47 100 5056.2553191489 False False 8642 12772 3330 4064 4228 5911 6323 1989 4161 7160 4905 5020 3513 4427 5656 11404 5970 4828 1053 4977 8688 4205 7187 3283 4975 3877 7224 4770 5370 3942 5088 4528 2714 3859 4408 3964 3942 4634 5931 2189 4189 5919 7606 4748 3940 3419 2712 9794 2026.5600000000 144 9794 38 30 2025.6600000000 2027.3800000000 1.7200000000 423 9912 1.0000000000 1 1 2026.5600000000 100.0000000000 30 100 68.5333333333 False False 86 68 62 59 64 66 62 55 56 66 63 56 57 51 79 82 93 74 67 67 74 76 55 62 85 78 59 104 72 58 9795 2033.0800000000 144 9795 38 32 2032.3600000000 2033.7800000000 1.4200000000 425 5547 1.0000000000 1 1 2033.0800000000 100.0000000000 32 100 160.8437500000 False False 142 238 146 75 209 94 174 327 177 289 170 163 91 123 68 396 80 108 118 102 70 222 207 63 200 157 258 106 175 84 175 140 9796 2043.7200000000 144 9796 52 35 2042.8700000000 2044.9800000000 2.1100000000 429 7389 1.0000000000 2 2 2044.0200000000 102.4714491391 35 100 87.4000000000 False False 73 103 75 87 76 83 94 65 114 101 83 62 68 59 57 215 156 93 89 76 59 93 100 55 67 77 91 101 57 105 64 67 116 76 102 9797 2070.8000000000 144 9797 48 48 2070.3200000000 2071.1400000000 0.8200000000 438 2804 0.8369565217 69 92 2070.8100000000 209.7713428147 48 100 472.9791666666 False False 405 826 487 534 525 475 564 486 397 441 518 435 513 491 367 633 490 529 559 592 330 509 518 532 438 477 461 549 479 343 462 459 321 441 446 467 444 439 331 630 293 489 489 414 473 445 321 436 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 9798 2078.4700000000 144 9798 48 48 2077.8000000000 2078.8800000000 1.0800000000 441 3994 0.8066298342 63 181 2078.5000000000 1439.6544689081 48 100 5412.3125000000 False False 3064 6461 2889 5440 5044 5353 6951 6154 4981 4732 5259 5834 7240 6119 4198 7088 2970 6645 7203 7456 4584 7024 5321 6257 6973 6422 5441 8326 5551 3790 5310 2664 4099 5050 6192 6267 5759 5781 3907 7158 2881 5739 5293 2920 5316 5751 3285 5649 9799 2089.4000000000 144 9799 65 47 2088.4100000000 2090.4400000000 2.0300000000 445 11457 1.0000000000 1 1 2089.4000000000 100.0000000000 47 100 137.8936170212 False False 221 416 156 158 98 167 172 149 111 77 167 107 103 154 133 103 347 143 124 104 122 132 77 166 105 69 96 150 110 152 155 170 60 119 117 125 122 111 125 96 116 184 129 128 133 110 92 9800 2114.6000000000 144 9800 28 17 2113.5300000000 2116.0400000000 2.5100000000 451 11720 1.0000000000 1 1 2114.6000000000 100.0000000000 17 100 68.8823529411 False False 64 67 72 51 59 66 61 98 65 52 61 87 81 78 60 79 70 9801 2130.2100000000 144 9801 49 48 2129.7500000000 2130.8600000000 1.1100000000 456 2674 2.0000000000 1 1 2130.2100000000 100.0000000000 48 100 222.2500000000 False False 249 232 273 205 217 239 248 224 247 229 229 244 223 206 184 217 256 206 238 280 222 257 232 239 168 216 234 242 249 194 218 251 176 218 184 229 207 255 192 257 165 205 190 199 257 197 166 203 9802 2136.7300000000 144 9802 48 48 2136.1800000000 2137.1000000000 0.9200000000 457 1624 0.9180327868 44 61 2136.8000000000 230.5758133730 48 100 10844.8333333333 False False 11439 6906 11040 10929 11277 11323 10545 11275 11239 11310 11640 11052 11037 11318 11302 9256 10329 11538 9974 10102 11051 10727 10949 11118 11320 10671 10352 11122 11245 10317 11314 11234 10265 11617 11908 12445 11235 10466 11028 9916 8220 11307 11292 10390 11487 11685 10955 10085 9803 2151.8300000000 144 9803 66 48 2150.7800000000 2152.5400000000 1.7600000000 462 3993 1.0000000000 1 1 2151.8300000000 100.0000000000 48 100 107.7500000000 False False 100 205 122 139 70 76 136 137 94 89 113 104 143 75 85 139 123 152 100 176 76 136 91 153 89 136 107 136 109 67 89 105 55 104 120 108 113 94 97 121 55 77 110 77 86 101 76 106 9804 2200.0000000000 144 9804 63 52 2198.8200000000 2200.7100000000 1.8900000000 475 6663 1.0000000000 1 1 2200.0000000000 100.0000000000 52 100 99.3846153846 False False 115 119 116 105 97 93 57 123 74 103 100 113 92 106 100 95 79 90 93 100 119 73 123 112 114 99 93 74 114 112 123 122 80 112 119 121 97 94 124 90 101 103 73 63 69 93 87 125 79 100 121 69 9805 2216.4300000000 144 9805 35 25 2215.2700000000 2217.6700000000 2.4000000000 477 13174 1.0000000000 1 1 2216.4300000000 100.0000000000 25 100 70.1600000000 False False 63 89 61 64 61 63 67 67 76 88 65 77 90 77 71 65 62 86 74 59 61 56 76 82 54 9806 2247.5100000000 144 9806 45 45 2247.1400000000 2247.8800000000 0.7400000000 485 14617 1.0000000000 1 2 2247.5200000000 595.3922129093 45 100 2978.0444444444 False False 2320 3225 3805 2909 2403 2684 2985 2230 2020 3151 2987 4345 3882 2662 2781 1049 2074 768 4146 3730 3201 2610 1838 3926 2722 3051 2245 4125 2458 4962 2014 3192 3996 4100 2534 2742 3424 2208 4633 3505 1568 2578 4747 2891 2586 9807 2263.2100000000 144 9807 47 40 2261.9600000000 2264.1300000000 2.1700000000 490 10813 0.6666666666 2 3 2263.2100000000 102.3907400919 40 100 83.0250000000 False False 98 110 94 69 59 66 60 96 90 66 64 115 73 102 104 103 109 103 91 70 117 63 87 88 141 63 60 68 74 83 62 79 92 61 110 59 74 64 73 61 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 9808 2278.1400000000 144 9808 48 48 2277.5900000000 2278.7400000000 1.1500000000 492 1494 0.8173913043 54 115 2278.2100000000 1038.6747134603 48 100 6227.4583333333 False False 5799 5695 6419 6417 5955 6252 6634 6463 6062 6389 6631 6378 6803 6521 5926 6257 6328 7187 7061 6859 5347 6769 6763 7191 6020 7201 6405 6845 6802 4742 6195 5492 5521 6093 6430 6164 6474 5876 5234 7089 3931 7021 6063 4769 5995 6534 5563 6353 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 9809 2283.7000000000 144 9809 48 48 2283.2100000000 2284.4500000000 1.2400000000 493 2494 0.6338028169 63 71 2283.7700000000 168.3102088057 48 100 511.9583333333 False False 416 736 448 484 492 543 605 540 479 442 572 545 548 448 372 650 558 651 576 810 449 615 470 651 471 607 552 585 527 269 459 360 466 468 458 567 563 435 346 664 273 574 572 353 497 555 415 438 9810 2293.5900000000 144 9810 53 48 2292.4600000000 2294.0900000000 1.6300000000 499 3891 2.5000000000 1 4 2293.5600000000 112.0271358471 48 100 192.9375000000 False False 133 349 170 185 208 186 226 149 112 175 219 198 202 196 132 266 150 213 228 274 122 233 226 263 204 226 187 250 187 126 190 116 168 213 199 206 226 196 164 246 86 216 192 168 151 189 159 181 9811 2326.3700000000 144 9811 42 36 2325.7800000000 2327.3900000000 1.6100000000 505 1 0.2857142857 10 35 2326.5300000000 302.7136220109 36 100 167.5277777777 False False 195 165 65 175 423 303 156 93 462 68 273 241 73 79 284 60 85 126 146 96 361 81 188 158 105 392 62 87 74 62 119 175 65 107 365 62 bdba1211-1afe-4cf4-8ed6-509bff3a2b57 NA A237001 101 True False False 1 9812 2352.0300000000 144 9812 48 48 2351.5400000000 2352.4600000000 0.9200000000 514 3635 0.7884615384 42 52 2352.0200000000 194.5617715967 48 100 518.3333333333 False False 906 1586 1494 346 462 349 434 475 447 375 577 347 361 372 236 459 1356 500 489 588 444 594 502 701 311 486 452 457 300 712 372 800 454 306 322 390 468 323 408 404 241 523 417 773 333 559 346 323 416519bb-55ee-4191-9e7b-504a4dcb663f NA A243002 101 True False False 1 9813 2400.8900000000 144 9813 52 40 2400.1800000000 2402.1700000000 1.9900000000 525 3529 0.0909090909 24 33 2400.8900000000 154.4502086935 40 100 87.8000000000 False False 160 110 68 86 91 90 63 61 54 99 85 117 77 128 94 135 101 127 64 118 80 71 71 107 63 108 74 75 77 77 86 65 89 61 85 61 91 63 97 83 9814 2548.0900000000 144 9814 33 28 2547.4200000000 2549.1100000000 1.6900000000 555 11561 1.0000000000 1 1 2548.0900000000 100.0000000000 28 100 79.3214285714 False False 56 92 71 88 92 63 71 67 69 83 73 104 81 109 107 72 93 88 53 86 87 56 72 75 66 54 99 94 9815 2564.6000000000 144 9815 30 23 2563.7500000000 2565.3600000000 1.6100000000 559 11646 1.0000000000 1 1 2564.6000000000 100.0000000000 23 100 72.4347826086 False False 74 88 93 63 69 67 91 93 58 55 53 58 54 65 71 80 69 72 78 87 90 54 84 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 9816 2616.6400000000 144 9816 47 47 2616.0500000000 2617.0900000000 1.0400000000 569 1103 0.9310344827 53 87 2616.6300000000 793.8295346300 47 100 5869.5744680851 False False 6367 5473 6043 5231 6128 5447 5236 5739 6386 6437 5164 5775 5672 5829 7380 5691 5940 5609 5668 5901 6323 5823 6711 5485 5062 5452 5883 5718 6808 5726 5591 6249 6711 6145 5027 5608 5603 5473 6692 5268 5166 5806 6018 5940 5912 6938 5616 9817 2619.4800000000 144 9817 12 11 2619.0800000000 2619.7100000000 0.6300000000 569 1128 0.4761904761 18 21 2619.6400000000 115.7292256260 11 100 4130.4545454545 False False 3167 4348 2726 6116 2640 4763 5335 3388 5067 2197 5688 9818 2620.3700000000 144 9818 12 12 2620.0400000000 2620.8100000000 0.7700000000 569 3863 1.0000000000 1 1 2620.3700000000 100.0000000000 12 100 2096.3333333333 False False 479 3902 1660 3631 2515 469 2166 934 1935 2532 2549 2384 9819 2621.6300000000 144 9819 17 17 2621.3400000000 2622.6600000000 1.3200000000 569 1106 4.0000000000 3 3 2621.6300000000 100.0000000000 17 100 4326.2352941176 False False 2802 4402 4632 4422 4653 4649 4642 5134 5066 4881 2348 4564 4385 4792 3514 4298 4362 9820 2657.1200000000 144 9820 60 47 2656.3400000000 2657.9500000000 1.6100000000 580 3426 2.3333333333 2 3 2657.1400000000 106.0000575660 47 100 125.6170212765 False False 138 213 151 82 134 142 148 126 97 102 157 131 121 79 142 128 147 163 122 168 115 129 95 104 120 136 109 148 81 121 165 122 107 90 83 145 77 142 88 132 112 104 139 215 117 122 95 9821 2697.7200000000 144 9821 55 42 2696.4300000000 2698.6300000000 2.2000000000 593 14485 1.0000000000 1 1 2697.7200000000 100.0000000000 42 100 106.8095238095 False False 78 81 116 101 175 64 128 98 77 79 83 126 133 75 144 159 82 81 171 71 104 96 112 106 150 103 68 122 103 96 112 114 130 149 147 54 61 100 103 102 146 86 9822 2719.9600000000 144 9822 63 41 2718.6700000000 2720.9600000000 2.2900000000 598 971 2.0000000000 1 2 2720.0100000000 175.3586149494 41 100 100.7804878048 False False 73 106 120 104 118 117 100 85 110 120 117 101 102 64 120 97 117 125 72 116 98 95 167 71 103 91 105 84 79 72 117 103 100 64 115 108 82 124 98 60 112 9823 2730.9700000000 144 9823 31 27 2730.0000000000 2731.5000000000 1.5000000000 600 2471 0.6666666666 1 3 2731.1000000000 140.3357476287 27 100 93.0370370370 False False 71 147 87 72 54 73 90 91 63 110 114 115 115 109 85 130 64 97 72 99 71 76 86 74 122 136 89 2b445aed-6284-43e4-82fe-39598858d67f Spermine Amine (Poly) M000230 101 no C10H26N4 InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 71-44-3 ChEBI:15746 C00750 spermine d70cca06-58a8-445b-87d2-8e4ebae6ae88 Spermine (6TMS) A275001 101 C28H74N4Si6 True False False 1 9824 2738.2200000000 144 9824 52 46 2737.4100000000 2739.1600000000 1.7500000000 601 8324 1.0000000000 1 2 2738.2600000000 165.0901933468 46 100 432.5434782608 False False 620 1590 403 440 248 392 605 553 184 72 475 409 619 150 129 632 826 162 557 497 168 276 243 588 331 431 272 612 263 604 453 863 218 253 237 602 473 598 382 542 370 498 367 359 114 217 9825 2798.8400000000 144 9825 57 55 2798.1400000000 2799.2900000000 1.1500000000 617 431 5.5000000000 1 2 2798.8400000000 101.2055265913 55 100 794.9454545454 False False 721 484 894 850 680 832 592 162 917 1058 735 754 347 1369 141 929 1152 468 1526 465 719 1039 745 762 1191 970 1099 701 1204 515 363 964 1382 537 268 1171 1039 1155 647 604 917 972 1168 743 648 1000 672 141 699 590 291 1339 1190 866 335 9826 2817.3300000000 144 9826 10 9 2817.1100000000 2817.6500000000 0.5400000000 620 3286 0.1666666666 16 18 2817.4400000000 119.3730218303 9 100 84.4444444444 False False 90 87 83 73 59 97 89 57 125 9827 2931.9000000000 144 9827 27 19 2930.7500000000 2933.0800000000 2.3300000000 649 13805 1.0000000000 1 1 2931.9000000000 100.0000000000 19 100 72.6315789473 False False 65 75 98 77 55 62 106 70 65 66 79 83 77 72 57 64 74 53 82 9828 3071.6600000000 144 9828 29 23 3071.0800000000 3072.5100000000 1.4300000000 670 2115 0.0975609756 28 41 3071.9000000000 132.4983645908 23 100 82.3913043478 False False 148 85 68 74 62 72 69 60 102 70 75 84 128 68 68 74 101 61 84 93 78 94 77 9829 3323.7400000000 144 9829 48 42 3322.8700000000 3324.4300000000 1.5600000000 754 2903 0.1025641025 18 39 3323.7000000000 192.5350775252 42 100 104.6666666666 False False 115 134 133 61 76 118 80 193 61 67 113 95 64 72 116 88 141 106 139 177 72 120 120 74 59 79 83 110 83 123 152 80 211 63 65 89 75 52 204 147 135 51 9830 956.7000000000 145 9830 29 22 955.9500000000 957.5900000000 1.6400000000 1 12795 1.0000000000 1 1 956.7000000000 100.0000000000 22 100 92.9545454545 False False 83 81 59 105 97 134 80 106 134 107 79 65 90 98 83 54 116 123 80 101 67 103 9831 969.6200000000 145 9831 54 54 969.2700000000 970.4400000000 1.1700000000 8 7285 1.0000000000 5 8 969.6200000000 188.4197828013 54 100 865.3148148148 False False 1120 852 538 1066 937 649 477 692 1085 1265 528 940 779 880 813 1087 484 892 1305 1003 1001 1099 899 701 930 1023 909 1083 798 543 1084 1046 905 849 738 571 602 997 960 1076 993 1097 948 942 913 639 731 283 384 827 1090 1021 1143 510 9832 998.9600000000 145 9832 9 8 998.8400000000 999.3100000000 0.4700000000 17 4655 0.3333333333 4 6 999.5200000000 115.2222686197 8 100 132.8750000000 False False 122 114 106 155 185 163 131 87 9833 1014.5800000000 145 9833 57 55 1014.1100000000 1015.4100000000 1.3000000000 24 4265 1.0000000000 3 3 1014.6200000000 100.0000000000 55 100 278.7272727272 False False 287 237 240 346 286 259 226 268 325 286 290 328 311 177 352 274 259 312 338 211 316 326 274 280 245 283 311 303 270 284 237 289 280 315 298 271 326 283 278 328 324 253 286 297 325 187 242 203 210 226 256 288 254 287 283 9834 1019.2500000000 145 9834 51 51 1018.3300000000 1020.5600000000 2.2300000000 24 6498 1.0000000000 4 5 1019.2300000000 271.9116668477 51 100 643.1176470588 False False 670 105 797 693 474 403 707 802 601 677 658 743 718 687 309 662 637 428 732 769 743 545 727 815 759 749 810 609 554 718 841 572 761 455 579 266 742 684 822 744 843 660 686 607 672 405 415 677 850 741 476 9835 1030.5900000000 145 9835 55 55 1030.1900000000 1031.4900000000 1.3000000000 29 5594 0.5000000000 3 4 1030.6800000000 111.7731118606 55 100 193.9090909090 False False 228 193 113 315 195 96 119 290 166 125 183 229 237 250 282 281 162 229 147 127 330 172 150 182 118 299 281 306 126 202 139 284 229 273 148 114 231 125 93 200 206 215 129 162 217 72 263 275 179 129 270 87 176 128 188 9836 1044.8600000000 145 9836 9 8 1044.6100000000 1045.3200000000 0.7100000000 33 14481 1.0000000000 1 1 1044.8600000000 100.0000000000 8 100 71.8750000000 False False 72 86 59 91 73 69 69 56 9837 1085.5300000000 145 9837 29 22 1084.7400000000 1086.5900000000 1.8500000000 48 10855 1.0000000000 1 1 1085.5300000000 100.0000000000 22 100 80.9090909090 False False 101 85 66 59 74 69 113 124 58 86 64 67 54 99 96 103 83 61 90 71 55 102 9838 1104.1600000000 145 9838 22 21 1103.6100000000 1104.6900000000 1.0800000000 56 4486 0.6250000000 2 8 1104.1400000000 294.0872868291 21 100 165.2857142857 False False 60 400 84 163 114 265 392 292 56 191 55 73 58 145 124 192 95 300 157 158 97 9839 1112.4500000000 145 9839 23 21 1111.8200000000 1113.3200000000 1.5000000000 59 8801 0.6666666666 4 6 1112.4600000000 158.0892695007 21 100 331.5238095238 False False 124 55 797 76 367 834 558 272 111 234 506 228 438 235 903 117 209 72 129 635 62 9840 1130.9000000000 145 9840 57 52 1129.9000000000 1131.9800000000 2.0800000000 70 5376 1.0000000000 1 1 1130.9000000000 100.0000000000 52 100 267.8846153846 False False 107 77 453 117 112 625 308 291 74 234 1060 246 215 417 214 332 490 159 169 484 167 104 77 135 194 143 104 550 101 56 175 164 382 687 152 312 132 70 125 182 210 79 532 294 407 417 674 146 154 211 111 499 9841 1145.9200000000 145 9841 53 42 1145.3300000000 1146.5600000000 1.2300000000 72 7156 1.0000000000 1 1 1145.9200000000 100.0000000000 42 100 92.8571428571 False False 125 75 107 70 114 90 89 106 81 86 96 120 116 110 68 85 107 115 98 113 97 103 81 77 82 65 124 68 130 64 92 73 81 94 97 100 69 74 94 93 80 91 9842 1147.1600000000 145 9842 8 8 1146.9200000000 1147.4200000000 0.5000000000 72 13795 1.0000000000 1 1 1147.1600000000 100.0000000000 8 100 91.7500000000 False False 98 124 131 58 61 98 58 106 9843 1172.3200000000 145 9843 14 13 1172.0500000000 1173.0100000000 0.9600000000 82 15099 1.0000000000 1 1 1172.3200000000 100.0000000000 13 100 150.9230769230 False False 82 222 144 107 357 73 205 54 72 111 184 276 75 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline 9605bd7c-d569-4828-ad7f-6ed100146953 Proline (1TMS) A117006 101 C8H17NO2Si True False False 1 9844 1178.6100000000 145 9844 43 43 1177.9300000000 1179.6900000000 1.7600000000 86 3774 0.8275862068 15 29 1178.6000000000 289.0940769525 43 100 1907.0232558139 False False 3499 2141 1544 1674 705 1263 2948 474 1715 884 1080 613 86 2408 4490 4922 3255 6381 108 4339 510 2322 2001 2836 620 4125 671 2153 1285 2462 413 930 2662 1030 2958 2938 965 852 3041 1466 496 63 674 9845 1186.8400000000 145 9845 23 21 1186.0900000000 1187.8400000000 1.7500000000 88 12823 1.0000000000 1 1 1186.8400000000 100.0000000000 21 100 68.9523809523 False False 89 56 64 62 66 60 77 78 56 90 72 51 55 92 64 63 59 82 96 54 62 9846 1196.8300000000 145 9846 45 41 1196.2100000000 1197.4600000000 1.2500000000 91 3770 13.0000000000 1 1 1196.8300000000 100.0000000000 41 100 269.6097560975 False False 135 129 239 112 126 294 570 72 130 142 393 1146 144 144 94 155 508 123 331 119 110 160 376 179 257 159 511 770 311 98 242 110 581 109 340 71 117 231 381 633 202 9847 1207.3700000000 145 9847 62 47 1206.5600000000 1209.2600000000 2.7000000000 95 9081 1.0000000000 1 1 1207.3700000000 100.0000000000 47 100 332.7446808510 False False 182 466 1495 142 129 608 699 164 292 78 437 91 958 111 199 992 669 155 83 266 229 99 161 107 393 62 63 110 199 614 1244 749 109 99 65 223 239 177 93 187 728 682 69 141 134 104 343 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 9848 1236.1100000000 145 9848 54 54 1235.5200000000 1236.6400000000 1.1200000000 108 1612 1.0000000000 12 26 1236.1000000000 1030.1864980383 54 100 5299.0555555555 False False 5942 5406 5851 5152 5597 4677 4038 5820 6270 4657 5016 3888 5790 4762 5887 5276 4970 6757 4583 5021 5822 5744 5153 5883 5706 5937 6063 5752 4867 4404 5948 6012 5136 4917 5511 5602 5036 5677 4961 5628 5957 5866 4859 5051 5882 4399 4302 4069 4609 5120 5736 5591 5359 4230 9849 1253.0300000000 145 9849 49 49 1252.4400000000 1253.9600000000 1.5200000000 114 4352 0.9122807017 28 57 1253.0500000000 1378.8641070611 49 100 3309.8367346938 False False 3138 6156 1922 4567 3398 2945 2953 5050 2451 1353 4113 3902 2827 3051 2145 3364 68 3703 5402 3799 4813 1539 5108 3000 3736 4426 3951 3536 5701 3347 2288 3977 2642 1075 4343 3250 4853 3916 3966 1294 5025 1055 2502 2567 2208 4179 3612 1711 2255 9850 1259.4700000000 145 9850 57 55 1259.0400000000 1259.9900000000 0.9500000000 118 13170 1.0000000000 1 1 1259.4700000000 100.0000000000 55 100 557.7454545454 False False 544 619 550 578 537 518 556 544 599 524 565 616 578 464 593 543 551 582 680 486 596 562 526 499 635 655 533 595 595 591 537 538 547 633 500 518 523 605 511 595 548 586 590 584 551 490 552 529 541 554 453 563 490 609 515 9851 1262.6100000000 145 9851 12 12 1262.2400000000 1262.8900000000 0.6500000000 118 2037 0.3333333333 8 9 1262.5600000000 100.0000000000 12 100 172.2500000000 False False 114 220 101 376 206 65 54 90 162 123 261 295 9852 1273.1900000000 145 9852 65 46 1272.4200000000 1273.9800000000 1.5600000000 121 10815 1.0000000000 1 1 1273.1900000000 100.0000000000 46 100 77.5217391304 False False 66 70 64 89 69 73 66 71 71 67 71 60 52 82 71 59 70 119 64 88 88 80 81 93 94 89 80 104 63 61 105 77 68 100 78 65 99 67 74 83 75 76 94 81 84 65 9853 1289.8800000000 145 9853 49 42 1289.3700000000 1290.6000000000 1.2300000000 128 5696 2.0000000000 1 1 1289.8800000000 100.0000000000 42 100 90.6666666666 False False 93 160 110 72 67 62 86 61 63 87 121 71 70 114 77 95 103 109 80 71 111 118 80 62 78 93 127 99 77 83 123 101 76 95 85 104 127 67 59 63 105 103 9854 1296.2200000000 145 9854 46 42 1295.4900000000 1296.8600000000 1.3700000000 130 2025 3.0000000000 1 1 1296.2200000000 100.0000000000 42 100 1300.1190476190 False False 708 738 5645 260 340 1342 3402 611 354 821 256 6251 84 6269 1008 1427 366 2309 836 130 604 317 2741 164 698 156 477 1058 2231 208 125 223 631 213 1104 668 4367 3583 728 402 137 613 9855 1302.0200000000 145 9855 42 36 1301.2800000000 1302.6000000000 1.3200000000 132 4411 1.0000000000 1 2 1302.0100000000 100.0000000000 36 100 135.3333333333 False False 85 212 163 87 82 77 155 109 88 103 94 239 80 107 93 172 198 71 124 80 154 109 95 99 115 92 84 132 168 95 136 159 688 71 80 176 37e8fffb-70da-4399-b724-476bd8715ef0 Succinic acid Acid (Dicarboxylic) M000074 101 C4H6O4 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) 110-15-6 ChEBI:15741 C00042 succinate 1f4c55c2-6f41-4b79-b994-aacdf9d87c19 Succinic acid (2TMS) A134001 101 C10H22O4Si2 40309-57-7 True False False 1 9856 1309.2200000000 145 9856 48 48 1308.8400000000 1309.7800000000 0.9400000000 136 1808 0.7500000000 20 24 1309.2200000000 128.7473679777 48 100 368.4166666666 False False 309 533 315 300 294 377 278 316 370 717 270 309 224 393 685 251 478 278 255 328 918 332 450 363 223 201 373 341 294 215 261 228 681 375 336 242 298 217 769 273 524 260 243 330 312 332 646 367 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 9857 1319.2600000000 145 9857 47 47 1318.8500000000 1319.6800000000 0.8300000000 140 3075 0.9473684210 53 57 1319.2300000000 180.8269801115 47 100 350.1063829787 False False 102 216 387 273 303 476 294 338 344 321 346 434 308 453 410 114 368 384 424 498 355 334 492 351 336 310 500 326 204 352 95 549 172 448 400 435 328 433 348 424 391 356 161 323 434 451 354 9858 1345.0000000000 145 9858 48 43 1344.6200000000 1345.6100000000 0.9900000000 153 14738 1.0000000000 1 1 1345.0000000000 100.0000000000 43 100 148.1627906976 False False 62 159 134 153 144 142 151 242 95 162 136 197 205 116 57 97 99 290 116 214 118 157 143 191 90 127 165 77 243 142 173 151 142 73 239 127 249 79 105 104 156 222 127 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 9859 1350.0000000000 145 9859 45 44 1349.6000000000 1350.3500000000 0.7500000000 154 4216 0.8627450980 49 51 1350.0200000000 121.8990232788 44 100 327.4772727272 False False 121 250 491 138 159 486 656 219 210 522 295 1329 98 1236 171 217 285 555 67 187 142 319 198 456 162 201 102 206 455 239 343 199 125 199 172 424 157 72 917 827 163 253 177 209 9860 1368.4000000000 145 9860 49 41 1367.7800000000 1369.5700000000 1.7900000000 161 12455 0.6666666666 1 3 1368.1600000000 135.3918459539 41 100 120.1219512195 False False 200 486 215 111 98 76 118 63 103 57 119 68 141 83 135 63 189 142 104 109 121 93 137 87 76 90 105 56 89 75 194 82 85 70 103 122 131 288 106 78 57 f172da52-dc56-437b-a5e1-871d6803822c NA A141006 101 True False False 1 9861 1390.2000000000 145 9861 49 48 1389.9200000000 1390.5400000000 0.6200000000 171 4958 0.9655172413 24 29 1390.2400000000 139.2565426625 48 100 502.6875000000 False False 338 694 496 303 468 387 355 365 608 820 404 403 306 658 898 471 476 467 354 889 875 774 657 352 434 479 639 375 507 369 275 276 621 618 486 344 465 371 788 594 539 366 366 353 454 476 708 408 6d51580a-d60a-41ea-97d9-9466692782c4 D140626 A140018 101 True False False 1 9862 1405.7900000000 145 9862 48 48 1405.6000000000 1406.0400000000 0.4400000000 180 4928 0.8928571428 3 28 1405.7800000000 2197.5602949448 48 100 4604.3333333333 False False 2830 5727 3591 3802 4497 4512 5901 6232 2985 3287 5919 5463 5737 3433 2365 7183 4724 7588 7138 5214 3216 8784 3617 4880 5024 6191 3804 7672 4481 4925 3375 3626 2399 2620 3828 5293 4027 5007 2861 7069 2730 4487 5919 2311 4890 3535 1953 4356 011c13a9-2e87-47ba-8bfc-b4b403574ae9 D141181 A141013 101 True False False 1 9863 1411.1100000000 145 9863 48 48 1410.9000000000 1411.3400000000 0.4400000000 182 2886 0.9259259259 15 27 1411.1000000000 395.1347553622 48 100 1081.5833333333 False False 594 1050 1356 778 869 1137 1026 812 1234 1453 1140 1097 887 1187 1475 1209 942 1074 748 2099 1537 1686 1434 843 773 1206 1466 864 929 756 1002 829 1349 1306 894 832 1070 910 1142 1096 1024 949 995 479 1050 1262 974 1092 9864 1420.8600000000 145 9864 37 32 1420.1800000000 1421.5000000000 1.3200000000 188 3463 2.0000000000 1 1 1420.8600000000 100.0000000000 32 100 215.1875000000 False False 178 62 175 65 204 511 80 144 193 467 83 75 624 187 331 81 70 220 245 252 201 62 295 117 133 454 163 253 90 257 487 127 9865 1451.1700000000 145 9865 11 10 1450.5500000000 1451.8700000000 1.3200000000 201 14017 1.0000000000 1 1 1451.1700000000 100.0000000000 10 100 64.8000000000 False False 55 74 75 58 74 89 53 60 56 54 9866 1455.1200000000 145 9866 20 16 1454.4300000000 1455.5500000000 1.1200000000 202 14110 1.0000000000 1 1 1455.1200000000 100.0000000000 16 100 67.8125000000 False False 68 60 69 67 67 59 90 76 62 57 57 61 70 93 65 64 9867 1462.9200000000 145 9867 48 48 1462.6400000000 1463.2600000000 0.6200000000 206 1045 57.0000000000 1 1 1462.9200000000 100.0000000000 48 100 10495.2083333333 False False 6366 11612 10962 8905 13665 11306 11620 12842 9899 13471 13680 9125 9807 9159 11219 17689 8676 10781 13675 15479 11019 18850 8907 8727 9898 15815 8989 7821 8361 8278 7831 4576 8202 7165 8089 10368 9774 9685 10735 14642 9266 9899 12093 6043 13869 7780 7529 9621 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 9868 1475.7300000000 145 9868 49 49 1475.3900000000 1476.3900000000 1.0000000000 211 619 0.8965517241 48 87 1475.7400000000 570.2283211554 49 100 2503.0204081632 False False 863 1720 1328 1911 2073 2125 1235 1161 2398 7500 1638 83 1422 1574 3221 8249 2063 1040 1585 1150 1724 7926 1452 3890 2404 1462 1482 3056 1347 1871 711 2003 533 6998 3096 2213 1350 1955 1022 7202 1660 5536 1628 2040 1031 1621 2621 6533 1942 9869 1488.6300000000 145 9869 13 8 1488.0300000000 1489.2400000000 1.2100000000 217 8676 1.0000000000 1 1 1488.6300000000 100.0000000000 8 100 73.7500000000 False False 85 76 77 101 61 57 78 55 9870 1507.9800000000 145 9870 22 18 1507.6100000000 1508.4000000000 0.7900000000 226 3614 1.0000000000 3 5 1507.9800000000 152.2652174896 18 100 108.0555555555 False False 77 80 75 103 66 134 182 83 61 64 62 353 83 83 75 172 111 81 9871 1513.7000000000 145 9871 9 8 1513.0400000000 1514.0700000000 1.0300000000 229 2636 0.2000000000 10 10 1513.6700000000 100.0000000000 8 100 75.5000000000 False False 58 94 62 89 85 57 62 97 9872 1522.4700000000 145 9872 18 16 1521.9800000000 1522.9600000000 0.9800000000 232 7025 1.0000000000 1 1 1522.4700000000 100.0000000000 16 100 67.8750000000 False False 85 59 71 75 87 71 70 62 56 62 56 62 74 73 54 69 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate 0929c255-892a-4196-b906-54a5d809fa72 Glutamic acid (2TMS) A154002 101 C11H25NO4Si2 True False False 1 9873 1527.6000000000 145 9873 48 48 1527.1200000000 1528.0800000000 0.9600000000 234 4162 0.6896551724 19 29 1527.6400000000 359.5617961163 48 100 1379.9375000000 False False 797 1321 423 1932 1830 1108 662 1097 1675 2577 1098 1296 288 2029 3065 470 545 811 1238 737 2199 1614 2155 1381 1481 805 2006 940 2026 734 1480 550 764 2087 2358 1186 1791 895 2643 1806 1333 695 590 789 1283 1714 2838 1095 9874 1537.6600000000 145 9874 9 7 1537.1600000000 1538.0600000000 0.9000000000 240 7182 2.0000000000 1 1 1537.6600000000 100.0000000000 7 100 76.0000000000 False False 139 63 58 68 69 72 63 9875 1543.1200000000 145 9875 56 49 1542.6200000000 1543.6100000000 0.9900000000 244 4991 3.0000000000 1 3 1543.1700000000 104.1475685372 49 100 156.7346938775 False False 144 240 177 152 157 161 114 185 80 128 151 136 160 125 148 213 155 268 165 135 131 236 114 177 156 97 121 208 166 123 131 112 115 214 154 116 117 130 130 335 202 172 141 128 167 132 118 198 145 9876 1552.6400000000 145 9876 54 48 1551.8400000000 1553.0500000000 1.2100000000 248 3963 1.0000000000 2 4 1552.6600000000 109.1638892124 48 100 152.8333333333 False False 150 320 229 134 180 115 212 182 88 148 171 161 156 143 90 130 281 167 195 202 137 193 116 190 143 191 111 183 120 167 127 132 113 76 102 165 101 147 98 173 89 165 200 177 135 136 73 122 1bd58e58-4f8f-4271-9c7a-93c441b35df2 NA157004 A157004 101 True False False 1 9877 1562.8200000000 145 9877 58 55 1562.3000000000 1563.1700000000 0.8700000000 253 7013 0.5000000000 3 4 1562.8100000000 180.5452371394 55 100 380.7636363636 False False 380 392 419 434 321 453 328 64 451 84 328 444 69 430 218 496 420 470 515 402 144 368 339 423 349 558 386 504 454 334 359 500 382 446 308 418 439 503 361 391 364 483 372 526 388 124 403 401 402 311 365 350 451 504 414 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 9878 1570.5000000000 145 9878 48 48 1570.2300000000 1570.7700000000 0.5400000000 256 57 0.8070175438 21 57 1570.4800000000 828.9620840158 48 100 2036.3125000000 False False 911 2128 1491 1526 1336 1789 2209 2497 1292 1800 1760 1797 2752 1644 2034 4221 1298 4451 3423 2276 2152 3499 1595 1750 2431 2623 1635 4487 1944 1651 1684 1399 1742 1472 1803 2208 1942 1883 1739 2576 1464 1928 1945 917 1676 1747 1708 1508 9879 1583.4200000000 145 9879 32 30 1582.8200000000 1583.8300000000 1.0100000000 262 2562 1.4444444444 6 9 1583.5000000000 280.0324702265 30 100 366.3666666666 False False 392 768 336 452 514 116 104 203 478 580 796 517 469 86 489 587 98 377 142 554 56 113 187 316 179 737 386 594 282 83 9880 1594.3700000000 145 9880 36 30 1593.9600000000 1595.0100000000 1.0500000000 269 6483 1.0000000000 2 2 1594.3400000000 100.0000000000 30 100 96.2000000000 False False 121 123 94 101 94 86 124 103 121 80 77 117 58 90 99 76 76 60 129 114 78 121 57 113 93 80 82 73 132 114 9881 1599.4100000000 145 9881 52 48 1598.8600000000 1599.8200000000 0.9600000000 272 3911 6.0000000000 2 2 1599.3600000000 100.0000000000 48 100 311.8958333333 False False 248 271 437 314 303 334 184 255 387 353 370 266 129 342 431 243 232 249 217 259 362 320 416 377 277 259 337 234 513 250 265 264 228 339 496 349 417 218 487 341 242 390 281 175 262 322 479 247 9882 1612.2900000000 145 9882 54 45 1611.7100000000 1612.8000000000 1.0900000000 276 391 11.0000000000 1 1 1612.2900000000 100.0000000000 45 100 215.0444444444 False False 124 261 166 82 273 291 226 176 153 268 192 449 128 150 494 134 89 81 271 334 113 210 233 143 183 283 127 121 251 67 638 212 136 193 169 182 130 90 255 396 352 163 365 141 182 9883 1616.8200000000 145 9883 38 26 1616.1300000000 1617.5200000000 1.3900000000 277 4096 0.5000000000 3 4 1616.6900000000 110.6658390921 26 100 78.9615384615 False False 82 121 70 70 62 82 69 68 94 103 54 83 68 96 73 72 63 77 52 89 65 58 125 91 80 86 9884 1631.5800000000 145 9884 12 8 1631.2200000000 1631.9400000000 0.7200000000 284 3051 0.3846153846 10 13 1631.4900000000 120.6090113846 8 100 84.0000000000 False False 94 82 73 72 70 87 129 65 9885 1632.9700000000 145 9885 35 27 1632.3100000000 1633.9800000000 1.6700000000 284 9981 1.0000000000 1 1 1632.9700000000 100.0000000000 27 100 74.5555555555 False False 65 80 82 61 54 83 64 61 75 62 85 76 127 58 99 66 86 58 79 77 79 66 76 73 63 72 86 9886 1639.7800000000 145 9886 8 8 1639.5200000000 1639.8600000000 0.3400000000 287 5627 1.0000000000 2 2 1639.7900000000 100.0000000000 8 100 69.3750000000 False False 59 87 60 72 60 83 58 76 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 9887 1644.8800000000 145 9887 48 48 1644.6100000000 1645.1600000000 0.5500000000 289 827 0.7111111111 28 45 1644.8600000000 201.2649853287 48 100 678.6666666666 False False 920 1096 690 483 879 721 1069 584 422 290 783 745 737 378 178 829 1005 1067 952 1370 343 702 362 813 587 1034 417 751 419 1015 848 750 252 226 402 833 523 988 253 969 87 849 751 831 1254 502 201 416 9888 1652.8300000000 145 9888 59 45 1652.1000000000 1653.7100000000 1.6100000000 292 13569 1.0000000000 1 1 1652.8300000000 100.0000000000 45 100 88.0666666666 False False 87 141 91 105 101 100 111 74 63 67 85 94 88 96 111 78 89 94 84 90 140 75 103 77 101 88 90 92 86 70 67 121 62 105 73 85 60 87 53 80 83 94 70 78 74 9889 1665.0200000000 145 9889 49 46 1664.4400000000 1665.5300000000 1.0900000000 296 2439 21.0000000000 1 1 1665.0200000000 100.0000000000 46 100 307.6304347826 False False 73 120 700 340 261 374 242 204 234 325 301 273 438 238 360 462 138 191 196 285 400 195 539 552 214 249 411 130 114 531 58 627 373 299 284 336 234 252 208 329 470 350 258 492 328 163 9890 1676.4400000000 145 9890 17 16 1675.8200000000 1676.9700000000 1.1500000000 303 12066 1.0000000000 1 1 1676.4400000000 100.0000000000 16 100 68.1250000000 False False 55 77 55 57 61 77 65 101 62 81 56 67 73 68 74 61 9891 1681.1800000000 145 9891 56 45 1680.3000000000 1681.8500000000 1.5500000000 304 1774 1.6666666666 3 3 1681.2200000000 100.0000000000 45 100 95.3555555555 False False 80 199 93 111 58 89 87 83 119 86 104 85 137 98 99 108 116 75 109 97 86 106 92 72 82 98 89 74 113 77 131 92 85 77 58 127 107 95 101 84 73 75 75 91 98 9892 1689.1400000000 145 9892 15 13 1688.2800000000 1689.6700000000 1.3900000000 309 9366 1.0000000000 1 1 1689.1400000000 100.0000000000 13 100 65.1538461538 False False 64 90 79 55 63 72 53 55 76 54 71 59 56 9893 1698.6700000000 145 9893 54 44 1697.8500000000 1699.2300000000 1.3800000000 315 3187 0.1739130434 8 23 1698.6900000000 204.4081309484 44 100 98.0454545454 False False 139 238 167 88 106 75 60 91 78 76 94 56 62 110 126 202 78 62 114 99 89 107 98 68 96 85 90 82 165 108 112 61 69 88 93 69 59 59 86 76 87 109 103 134 9894 1702.3400000000 145 9894 16 15 1701.9700000000 1702.6700000000 0.7000000000 316 6340 1.0000000000 1 1 1702.3400000000 100.0000000000 15 100 89.1333333333 False False 101 85 79 88 70 93 72 113 73 116 83 92 76 61 135 9895 1704.7700000000 145 9895 9 8 1704.6100000000 1705.0700000000 0.4600000000 318 6210 0.3000000000 6 10 1704.9500000000 100.0000000000 8 100 93.5000000000 False False 70 64 68 59 283 59 73 72 9896 1707.8000000000 145 9896 53 53 1707.4500000000 1708.1400000000 0.6900000000 319 14093 1.0000000000 1 1 1707.8000000000 100.0000000000 53 100 857.6037735849 False False 989 1166 655 1035 666 952 609 597 1017 643 761 1077 426 1047 1012 672 782 1061 1098 763 1076 768 687 103 1112 1099 825 745 857 923 1023 595 978 991 540 1011 961 338 1011 1037 1037 855 993 970 682 809 1062 960 862 615 1040 981 879 9897 1715.9200000000 145 9897 10 10 1715.7800000000 1716.3800000000 0.6000000000 322 10695 1.0000000000 2 2 1715.9700000000 103.3905431414 10 100 68.4000000000 False False 78 76 69 60 71 77 62 61 65 65 c58e0717-cc79-44c4-84ae-5874893a1364 NA A174005 101 True False False 1 9898 1720.4400000000 145 9898 48 47 1720.0100000000 1720.9900000000 0.9800000000 324 3107 0.6666666666 19 30 1720.4500000000 183.5791025121 47 100 310.1063829787 False False 341 209 436 258 354 286 355 457 267 105 399 381 285 251 177 182 363 356 327 760 148 223 225 655 460 241 339 552 224 380 359 302 155 319 230 333 284 387 177 285 173 230 267 371 270 177 260 9899 1723.5600000000 145 9899 16 15 1723.1300000000 1724.0500000000 0.9200000000 326 8723 1.0000000000 1 1 1723.5600000000 100.0000000000 15 100 88.8666666666 False False 74 66 77 55 121 106 129 122 67 81 96 70 96 81 92 9900 1736.9000000000 145 9900 56 47 1736.3200000000 1737.3800000000 1.0600000000 331 2603 3.0000000000 1 1 1736.9000000000 100.0000000000 47 100 149.6170212765 False False 160 324 196 162 116 126 127 171 91 124 171 162 178 111 138 212 191 207 135 71 189 151 192 143 161 161 162 122 144 179 178 146 118 152 141 162 131 99 134 81 116 176 151 122 148 90 110 9901 1745.3800000000 145 9901 49 49 1744.8000000000 1745.6900000000 0.8900000000 333 2225 0.2500000000 10 20 1745.4800000000 895.7292676251 49 100 502.7755102040 False False 564 341 491 433 512 451 596 63 742 570 161 656 691 527 476 388 377 478 578 546 1196 268 390 365 1018 634 443 576 835 351 539 801 349 212 761 511 506 516 511 394 493 339 407 509 129 609 496 421 416 9902 1752.7300000000 145 9902 47 40 1752.1200000000 1753.4800000000 1.3600000000 335 7054 1.0000000000 1 1 1752.7300000000 100.0000000000 40 100 89.4000000000 False False 140 234 98 68 81 88 58 92 104 74 74 51 81 83 57 80 78 183 64 303 70 58 77 55 58 64 61 108 115 69 66 58 67 67 83 79 73 81 116 60 9903 1756.6700000000 145 9903 53 43 1756.2000000000 1757.3200000000 1.1200000000 337 4563 2.0000000000 1 1 1756.6700000000 100.0000000000 43 100 143.2558139534 False False 159 182 158 128 132 128 170 206 182 184 188 110 69 157 229 209 175 54 135 107 168 132 168 145 234 110 161 131 210 68 70 113 159 116 158 72 157 127 143 110 134 113 99 9904 1765.4100000000 145 9904 53 48 1764.6100000000 1765.8300000000 1.2200000000 339 3702 0.8000000000 2 5 1765.4100000000 182.8682085828 48 100 401.8958333333 False False 103 254 248 490 248 549 254 290 469 492 382 360 390 362 968 343 231 179 171 318 795 203 637 566 282 258 689 211 346 102 664 148 877 672 440 348 582 307 523 219 381 411 272 110 365 723 790 269 9905 1775.1500000000 145 9905 49 48 1774.5400000000 1775.8200000000 1.2800000000 340 12085 1.0000000000 1 1 1775.1500000000 100.0000000000 48 100 278.9791666666 False False 384 183 381 231 346 288 351 406 218 97 406 320 227 226 185 161 295 364 217 644 137 214 226 562 402 284 318 464 184 276 360 340 146 325 259 246 237 317 175 231 176 169 276 59 379 217 205 277 9906 1789.4700000000 145 9906 52 48 1788.8700000000 1789.8900000000 1.0200000000 345 2700 4.0000000000 2 2 1789.5300000000 100.0000000000 48 100 426.2708333333 False False 171 275 123 406 329 489 505 412 363 508 416 499 530 467 506 492 194 437 457 375 657 492 524 367 495 418 485 518 523 203 446 210 620 407 447 363 498 361 589 558 477 392 429 154 456 484 500 434 8f5d336a-442d-434a-9fb0-e400ff74e343 Citric acid Acid (Tricarboxylic) M000069 101 no C6H8O7 InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) 77-92-9 ChEBI:30769 C00158 citrate 5cb91881-3359-4fbb-a8e4-dd2f007f01ba Citric acid (4TMS) A182004 101 C18H40O7Si4 True False False 1 9907 1802.4900000000 145 9907 48 48 1801.8800000000 1803.3500000000 1.4700000000 347 2940 0.8550724637 49 69 1802.5500000000 352.5414368687 48 100 2932.2708333333 False False 1623 2698 5148 2370 3087 3159 2206 2346 4106 5083 2950 2953 1740 3316 5726 2189 4030 1684 1759 1641 6313 2473 3876 3832 1427 2114 3787 2253 2631 1617 2370 911 4894 3263 2076 2132 2717 1541 5427 1938 3431 1701 2397 3147 2548 3814 4299 2006 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 9908 1811.6000000000 145 9908 48 48 1811.3000000000 1812.3100000000 1.0100000000 348 162 0.9237288135 35 118 1811.6000000000 1979.5720762953 48 100 15559.2291666667 False False 14732 14896 15208 13335 14597 13523 14529 14876 17112 19815 14847 14036 14808 14573 23158 14668 14922 14874 15059 15113 21062 15346 17186 14813 14079 13890 15179 14972 14727 14401 13411 14971 19460 14217 15572 14802 15126 15395 20598 14756 18370 13492 14648 14776 14538 15514 17975 14886 9909 1815.7200000000 145 9909 32 32 1814.9200000000 1816.7600000000 1.8400000000 348 163 0.8461538461 13 39 1815.5500000000 1136.0112452608 32 100 11018.4062500000 False False 12482 1661 13821 9110 9927 1797 11933 13799 12344 70 12369 15051 124 13756 15434 14235 15170 13864 11417 10859 12678 14062 12121 9380 12860 11499 11850 13315 9070 11547 12524 12460 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 9910 1839.8500000000 145 9910 47 47 1839.3300000000 1840.2800000000 0.9500000000 358 1898 0.7540983606 44 61 1839.8300000000 252.7270106591 47 100 855.8297872340 False False 698 800 712 950 1164 777 756 365 673 1336 763 1126 996 736 1001 928 963 955 738 644 1153 992 1529 826 845 927 1060 743 897 813 487 637 680 906 1063 1001 665 504 982 497 890 1192 192 1002 1302 592 766 9911 1843.7000000000 145 9911 32 28 1843.1000000000 1844.4000000000 1.3000000000 360 14116 1.0000000000 1 1 1843.7000000000 100.0000000000 28 100 98.7142857142 False False 75 72 62 101 153 123 87 142 72 79 94 399 74 80 66 72 71 82 74 65 70 72 189 77 100 80 76 57 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 9912 1848.5200000000 145 9912 48 48 1847.9800000000 1848.8600000000 0.8800000000 362 2151 0.8630136986 50 73 1848.4500000000 248.9605865644 48 100 752.3958333333 False False 1065 2568 1194 399 401 510 298 553 318 952 412 236 776 760 691 601 4819 958 436 554 1197 501 487 630 458 400 638 929 177 1096 398 962 1133 401 485 609 484 412 1014 469 617 657 278 802 455 607 761 557 9913 1854.6000000000 145 9913 44 39 1854.2300000000 1855.0300000000 0.8000000000 365 2289 2.0000000000 1 1 1854.6000000000 100.0000000000 39 100 146.5128205128 False False 87 167 66 196 150 143 182 184 88 204 174 144 112 207 123 168 83 229 129 148 158 192 130 131 167 91 182 85 173 127 144 101 156 170 144 232 98 138 111 9914 1857.5300000000 145 9914 37 37 1856.9400000000 1857.9900000000 1.0500000000 365 2348 2.0000000000 1 1 1857.5300000000 100.0000000000 37 100 341.4054054054 False False 497 1132 575 78 85 90 528 128 322 81 2752 350 74 327 670 85 87 220 60 81 132 374 457 430 683 79 97 54 123 619 70 187 211 104 164 400 226 9915 1866.0600000000 145 9915 49 37 1865.2600000000 1866.7500000000 1.4900000000 370 10067 1.0000000000 1 1 1866.0600000000 100.0000000000 37 100 93.8648648648 False False 72 67 71 79 157 103 87 71 109 105 64 63 103 96 87 79 84 66 92 70 98 91 205 70 91 104 71 83 91 92 115 111 79 103 125 136 83 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 9916 1874.7000000000 145 9916 48 48 1874.3800000000 1875.1800000000 0.8000000000 372 733 0.8484848484 25 33 1874.6900000000 220.0365419827 48 100 639.4791666666 False False 1042 2098 912 371 316 403 312 497 183 492 387 304 527 492 492 482 3309 1934 405 317 772 481 398 788 318 382 516 1612 258 905 354 781 824 375 396 476 365 354 642 418 408 532 292 918 388 477 550 440 9917 1895.5000000000 145 9917 23 22 1895.0300000000 1895.8600000000 0.8300000000 380 578 0.2272727272 20 22 1895.5000000000 193.4476930161 22 100 95.9545454545 False False 105 174 79 67 64 57 65 73 61 289 149 72 52 156 75 97 86 69 58 73 93 97 9918 1900.1300000000 145 9918 67 46 1899.5300000000 1901.7000000000 2.1700000000 382 4335 1.0000000000 1 2 1900.1200000000 134.8599685038 46 100 75.8913043478 False False 88 81 78 69 64 90 86 73 75 76 56 74 80 71 101 73 54 67 66 118 91 72 65 73 82 98 56 71 61 66 88 82 74 63 80 86 100 75 83 63 83 72 56 59 74 78 9919 1912.7900000000 145 9919 12 12 1912.5700000000 1913.1600000000 0.5900000000 386 14827 1.0000000000 1 1 1912.7900000000 100.0000000000 12 100 77.5000000000 False False 82 72 68 67 99 68 114 77 61 80 72 70 9920 1916.6400000000 145 9920 43 38 1915.6700000000 1917.9800000000 2.3100000000 387 2748 2.6666666666 2 6 1916.3200000000 1100.4353515205 38 100 532.4210526315 False False 2013 4404 926 116 141 531 373 106 191 125 280 108 1408 120 217 132 76 679 88 592 121 500 121 672 1538 1800 64 96 400 52 454 105 125 76 124 1182 73 103 9921 1929.1400000000 145 9921 64 41 1927.6500000000 1930.6600000000 3.0100000000 391 12428 1.0000000000 1 1 1929.1400000000 100.0000000000 41 100 78.8292682926 False False 62 80 68 63 61 54 91 80 57 77 69 80 65 70 91 74 90 72 104 106 113 78 64 64 110 102 61 93 59 87 72 106 76 86 70 68 118 85 92 59 55 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 9922 1939.9200000000 145 9922 48 48 1939.1700000000 1940.5100000000 1.3400000000 397 1378 0.7956204379 45 137 1939.9200000000 2061.7763342076 48 100 10381.8333333333 False False 13197 16972 9809 8256 10100 9729 13998 15493 5491 3522 11686 10121 14683 7482 2943 18005 9402 16796 16681 19386 3397 17284 5769 11270 12820 15849 6472 16660 8137 11556 8194 10964 2939 7084 8483 13775 7724 14642 2714 16536 2312 9787 11157 10484 11693 6131 2323 8420 9923 1944.1400000000 145 9923 16 14 1943.5300000000 1944.4900000000 0.9600000000 398 9670 1.0000000000 1 1 1944.1400000000 100.0000000000 14 100 178.2857142857 False False 84 113 219 157 229 297 239 99 298 251 113 131 90 176 9924 1946.0800000000 145 9924 10 9 1945.6700000000 1946.6000000000 0.9300000000 399 394 0.2978723404 6 47 1946.0800000000 643.8205647495 9 100 646.1111111111 False False 784 1882 401 90 698 155 534 667 604 9925 1961.2000000000 145 9925 60 45 1960.3100000000 1962.2300000000 1.9200000000 403 13341 1.0000000000 1 1 1961.2000000000 100.0000000000 45 100 109.8000000000 False False 212 149 221 112 98 106 161 78 90 144 74 108 115 76 81 130 94 209 123 124 70 136 145 125 72 95 101 132 94 70 64 137 85 132 77 80 65 117 112 108 148 77 79 56 59 9926 1969.8300000000 145 9926 15 13 1968.9400000000 1970.4400000000 1.5000000000 405 9741 1.0000000000 1 2 1969.7800000000 100.0000000000 13 100 65.3846153846 False False 69 75 64 63 62 68 54 74 74 58 71 61 57 9927 1977.2000000000 145 9927 50 48 1976.5900000000 1977.6000000000 1.0100000000 407 157 37.0000000000 1 1 1977.2000000000 100.0000000000 48 100 239.3333333333 False False 174 337 252 225 213 220 208 234 199 278 274 279 277 241 258 345 230 196 223 145 329 281 286 278 228 236 296 232 244 175 216 157 237 217 254 256 251 171 282 289 132 253 277 219 215 259 222 188 9928 1986.6300000000 145 9928 53 44 1985.7100000000 1987.3600000000 1.6500000000 411 702 1.6000000000 4 5 1986.6700000000 140.4368308546 44 100 182.8409090909 False False 184 384 210 142 158 150 213 251 112 175 80 153 238 93 59 309 197 301 292 381 268 226 199 264 153 250 95 197 159 206 52 103 149 209 120 170 252 60 150 166 173 155 118 69 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 9929 1997.3400000000 145 9929 47 47 1996.8700000000 1997.8100000000 0.9400000000 413 453 0.8606557377 35 122 1997.3900000000 805.8820255594 47 100 3466.8297872340 False False 6073 8833 2359 2866 3034 4092 4446 1358 2698 4822 3364 3132 2357 3139 3924 7577 3994 3456 833 3551 5955 2779 4681 2278 3631 2562 4893 3319 3490 2724 3550 3120 1905 2608 3054 2692 2648 3023 4040 1531 2837 4006 5434 3269 2603 2375 2026 9930 2026.5200000000 145 9930 12 10 2026.0700000000 2027.3900000000 1.3200000000 423 9040 1.0000000000 1 1 2026.5200000000 100.0000000000 10 100 67.8000000000 False False 72 65 74 55 68 88 71 52 57 76 ba71c79b-c9b1-451a-a5be-b480b5cc7d0c Palmitic acid Acid (Fatty acid trimethylsilyl ester) M000483 101 n- C16H32O2 InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) 57-10-3 CHEBI:15756 C00249 palmitic acid e8976ad5-04d7-4c42-8897-efcb2ca0a171 Hexadecanoic acid (1TMS) A205001 101 C19H40O2Si True False False 1 9931 2044.2000000000 145 9931 55 55 2043.8200000000 2044.5700000000 0.7500000000 429 3725 0.4666666666 4 15 2044.2300000000 2528.7305099747 55 100 1757.5090909090 False False 1534 1364 1606 1841 1698 1621 1695 1503 1529 2018 1666 1715 1362 1610 1380 1608 1711 1558 2045 1503 2037 1471 1400 1665 1706 1960 1440 7436 1576 1566 1510 1722 1706 1791 1476 1502 1541 1637 1767 1802 1600 1576 1714 1974 1497 2217 1993 1445 1377 1496 1493 1865 1519 1834 1785 9932 2061.6800000000 145 9932 20 14 2060.8700000000 2062.5300000000 1.6600000000 435 7498 1.0000000000 1 1 2061.6800000000 100.0000000000 14 100 88.6428571428 False False 80 58 64 96 85 75 125 81 80 117 94 118 86 82 9933 2070.7800000000 145 9933 48 48 2070.4800000000 2071.1000000000 0.6200000000 438 2804 0.8369565217 31 92 2070.8100000000 474.9087097670 48 100 1076.2291666666 False False 964 1825 1074 1117 1102 1072 1189 1061 851 932 1168 1049 1259 1093 824 1523 1090 1245 1215 1458 741 1307 1135 1440 911 1103 1223 1363 1129 722 1038 968 701 967 1130 1104 1051 1056 802 1439 517 1042 1133 936 1060 861 697 972 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 9934 2078.4900000000 145 9934 48 48 2077.8700000000 2078.8800000000 1.0100000000 441 3994 0.8066298342 60 181 2078.5000000000 1553.3601196415 48 100 5838.9166666666 False False 3280 7098 3117 5747 5503 5797 7318 6857 5586 5194 5670 6707 7285 6446 4399 7933 3042 7252 7713 8037 4844 7475 5625 6781 7890 7201 5953 8715 5924 4028 5555 3090 4446 5144 6611 6924 6259 5821 4356 8091 3361 6119 5732 3044 5699 5684 3645 6270 9935 2089.8900000000 145 9935 56 48 2089.3200000000 2090.4900000000 1.1700000000 445 905 2.0000000000 1 1 2089.8900000000 100.0000000000 48 100 169.2500000000 False False 242 542 181 194 92 155 184 194 124 159 168 123 185 182 161 157 321 150 196 134 126 173 149 167 154 166 154 191 154 193 124 205 162 85 168 160 145 172 115 173 110 171 170 117 162 138 144 132 3986a1be-a670-4b06-833b-e17253079fd8 Ferulic acid, E- Acid (Phenylpropanoic) M000009 101 E- C10H10O4 InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ 537-98-4 ChEBI:17620 C01494 ferulate 0ae47e69-3fa6-471b-bfdf-af84e4d3201f Ferulic acid, trans- (2TMS) A210001 101 C16H26O4Si2 True False False 1 9936 2096.8000000000 145 9936 52 50 2096.2800000000 2097.2700000000 0.9900000000 446 5383 0.3125000000 11 16 2096.8200000000 155.4917238453 50 100 275.6600000000 False False 347 483 271 291 274 278 258 285 251 306 263 144 276 332 303 146 333 95 293 261 291 236 335 316 317 246 278 292 311 281 291 337 271 329 294 217 360 230 288 187 281 333 155 270 289 329 206 264 224 235 9937 2114.5200000000 145 9937 64 37 2113.1600000000 2115.5900000000 2.4300000000 451 8526 1.0000000000 1 1 2114.5200000000 100.0000000000 37 100 95.5675675675 False False 105 53 84 121 59 84 63 105 88 135 59 85 110 136 73 103 88 97 85 115 118 62 115 79 64 83 127 88 107 93 96 137 75 79 138 106 121 9938 2130.2200000000 145 9938 48 48 2129.8600000000 2130.7700000000 0.9100000000 456 2650 0.8958333333 28 48 2130.2300000000 219.6193412412 48 100 599.1666666666 False False 632 586 621 596 563 607 574 675 610 539 655 615 649 588 540 609 712 633 645 775 545 723 579 631 507 607 690 656 646 488 612 607 516 581 589 656 631 609 554 664 390 591 551 505 598 574 498 538 9939 2136.8100000000 145 9939 48 48 2136.2400000000 2137.3200000000 1.0800000000 457 1624 0.9180327868 16 61 2136.8000000000 673.8093684526 48 100 31684.0625000000 False False 33683 19899 32885 35157 32037 33200 31152 33532 31898 31878 33009 33872 32255 33395 34547 28497 30389 32271 29042 27713 32782 29808 32450 28401 31774 31399 31959 30963 33074 30123 31973 33978 31314 33481 34936 33127 34391 32802 32389 27647 23556 33464 30757 30004 36002 33262 31955 32753 52da2f72-199e-4cd2-b190-f9f74f93e5bd NA A216006 101 True False False 1 9940 2151.9300000000 145 9940 48 48 2151.6400000000 2152.3100000000 0.6700000000 462 4449 0.6666666666 3 9 2151.5800000000 678.2575919444 48 100 1647.6666666666 False False 1511 3196 1820 1665 1673 1506 1636 1605 1418 1301 1737 1675 1904 1440 1370 1974 1882 2254 1967 2515 1062 2283 1584 2241 1481 1847 1668 2486 1590 1151 1433 1529 1254 1310 1262 1645 1470 1683 1037 2002 851 1440 1723 1352 1609 1522 1126 1398 9941 2177.3300000000 145 9941 13 12 2177.0800000000 2177.8400000000 0.7600000000 468 4213 3.0000000000 1 1 2177.3300000000 100.0000000000 12 100 95.6666666666 False False 144 57 63 73 151 73 63 108 87 109 79 141 9942 2200.0000000000 145 9942 65 45 2199.1100000000 2201.0000000000 1.8900000000 475 10630 1.0000000000 1 1 2200.0000000000 100.0000000000 45 100 84.5333333333 False False 88 84 78 101 52 84 79 96 87 80 85 69 90 68 100 57 86 69 97 94 103 77 92 95 90 92 97 82 77 62 102 86 109 106 60 77 74 77 77 95 112 68 91 99 60 9943 2216.1600000000 145 9943 55 46 2215.1800000000 2217.3200000000 2.1400000000 477 11802 1.0000000000 1 1 2216.1600000000 100.0000000000 46 100 126.6956521739 False False 137 226 123 139 115 99 142 120 114 121 129 93 139 82 106 168 188 150 136 169 89 179 158 131 118 175 107 95 118 169 90 123 100 102 115 141 90 169 77 86 119 120 130 114 80 137 9944 2223.2600000000 145 9944 22 19 2222.4100000000 2224.3900000000 1.9800000000 478 7769 1.0000000000 1 1 2223.2600000000 100.0000000000 19 100 69.4736842105 False False 69 64 63 89 70 79 71 66 60 105 66 54 66 100 55 55 72 63 53 cd7993ea-ad14-452a-a907-33376cc98790 Stearic acid Acid (Fatty acid trimethylsilyl ester) M000485 101 n- C18H36O2 InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) 57-11-4 ChEBI:28842 C01530 stearic acid f634c736-39e8-4323-8155-fa3cc26ac9e3 Octadecanoic acid (1TMS) A225002 101 C21H44O2Si True False False 1 9945 2241.5100000000 145 9945 55 55 2240.3900000000 2242.4600000000 2.0700000000 483 3269 1.0000000000 4 11 2240.9800000000 696.4026864428 55 100 3849.0000000000 False False 2979 3409 3472 4387 4037 3256 3790 2785 3166 3599 4492 5765 3013 3144 3849 3266 3765 4361 4749 3949 4234 2852 3021 4117 3294 4034 3234 7668 3508 3918 3832 3749 3214 4715 3684 3520 3426 3794 3708 4648 3363 3525 3135 5390 3716 3724 5257 2949 4090 4036 4015 3787 3569 3712 4024 9946 2248.2600000000 145 9946 10 10 2247.8600000000 2248.5600000000 0.7000000000 485 1093 1.0000000000 1 1 2248.2600000000 100.0000000000 10 100 82.6000000000 False False 60 113 69 74 71 91 67 127 66 88 9947 2255.9000000000 145 9947 20 20 2254.9900000000 2256.5300000000 1.5400000000 488 6247 1.0000000000 1 1 2255.9000000000 100.0000000000 20 100 74.7500000000 False False 63 94 73 67 73 60 83 65 67 112 73 77 91 67 84 64 76 70 65 71 9948 2263.1100000000 145 9948 55 48 2262.1400000000 2264.1000000000 1.9600000000 490 5896 1.0000000000 3 4 2263.0800000000 117.0168645618 48 100 155.2500000000 False False 187 239 145 154 154 156 154 287 134 93 154 115 237 138 112 215 192 212 177 213 104 187 138 214 138 147 161 221 157 121 127 202 87 146 160 162 111 170 99 175 95 128 153 110 128 149 92 102 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 9949 2278.1700000000 145 9949 49 49 2277.3800000000 2278.6800000000 1.3000000000 492 1494 0.8173913043 29 115 2278.2100000000 2217.6788221841 49 100 13230.8775510204 False False 12066 12942 13705 13214 13058 13235 15018 14691 13242 13461 14770 13588 14884 14286 12343 14333 14245 14251 14994 13535 12522 15003 14265 14743 13030 15015 15322 15577 13928 10207 14250 11932 11754 13892 13012 14403 13645 13384 12193 14488 8918 68 13616 13983 9749 14011 14298 11602 13642 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 9950 2283.7200000000 145 9950 48 48 2282.9300000000 2284.3000000000 1.3700000000 493 2494 0.6338028169 36 71 2283.7700000000 436.6651398199 48 100 1283.6875000000 False False 1097 1179 1287 1345 1347 1613 1538 1222 1226 1459 94 1404 1368 1183 1011 1665 1393 1606 1521 1968 1067 1555 1323 1819 1167 1430 1251 1516 1234 807 1322 1097 1067 1214 1208 1455 1481 1194 1004 1646 690 1454 1248 895 1369 1382 1077 1119 202e4ec3-8441-447c-9298-cec00ed974f5 D230150 A230012 101 True False False 1 9951 2293.5000000000 145 9951 48 48 2293.1200000000 2293.8100000000 0.6900000000 499 3876 0.6666666666 6 21 2293.6100000000 823.1537480162 48 100 1547.3125000000 False False 1323 2718 1554 1446 1565 1466 1902 1425 1435 1496 1740 1543 1768 1546 1112 1916 1633 1867 1760 2233 1163 1858 1579 1934 1431 1700 1492 1865 1586 1126 1383 1233 1179 1379 1454 1529 1600 1405 1284 1997 929 1525 1563 1182 1520 1397 1172 1358 9952 2315.9400000000 145 9952 41 35 2315.2000000000 2316.6600000000 1.4600000000 503 1746 3.0000000000 1 1 2315.9400000000 100.0000000000 35 100 129.7142857142 False False 116 172 173 82 60 146 128 217 154 181 105 165 244 97 54 105 173 140 156 56 96 121 150 63 80 212 100 64 88 99 168 171 113 230 61 9953 2326.4000000000 145 9953 58 50 2325.2300000000 2327.0100000000 1.7800000000 505 28 9.0000000000 1 1 2326.4000000000 100.0000000000 50 100 367.4000000000 False False 619 318 140 176 486 179 75 1160 729 476 320 1387 154 723 95 610 217 237 898 110 187 191 289 306 284 978 254 493 131 519 271 1203 150 200 68 165 82 210 73 181 171 76 369 538 202 82 357 1048 96 87 9954 2342.6300000000 145 9954 22 17 2341.9400000000 2343.5700000000 1.6300000000 512 5455 1.0000000000 1 1 2342.6300000000 100.0000000000 17 100 68.4705882352 False False 58 57 68 81 68 66 87 54 80 75 68 59 73 54 80 70 66 bdba1211-1afe-4cf4-8ed6-509bff3a2b57 NA A237001 101 True False False 1 9955 2352.0300000000 145 9955 49 48 2351.4300000000 2352.3900000000 0.9600000000 514 3635 0.7884615384 38 52 2352.0200000000 197.4208004372 48 100 531.4166666666 False False 873 1701 1593 312 514 390 448 436 391 366 603 336 377 399 295 449 1439 503 465 556 499 675 505 698 336 493 490 543 293 754 379 810 442 260 281 380 451 342 425 479 239 544 418 850 328 530 330 288 9956 2377.0500000000 145 9956 20 15 2376.4300000000 2377.8800000000 1.4500000000 519 4461 0.3333333333 4 9 2376.9900000000 127.5836367910 15 100 101.2000000000 False False 59 94 78 81 72 86 80 64 111 62 81 53 57 51 489 416519bb-55ee-4191-9e7b-504a4dcb663f NA A243002 101 True False False 1 9957 2400.8600000000 145 9957 51 48 2400.1200000000 2401.4900000000 1.3700000000 525 3529 0.0909090909 14 33 2400.8900000000 327.5141786238 48 100 178.2291666666 False False 145 383 208 167 172 191 189 229 97 119 150 157 227 155 108 274 213 368 242 280 135 227 160 219 174 198 163 223 163 196 161 178 133 181 153 146 122 190 115 199 85 161 183 149 141 100 94 132 9958 2434.3800000000 145 9958 9 8 2434.1700000000 2434.8400000000 0.6700000000 534 12046 1.0000000000 1 1 2434.3800000000 100.0000000000 8 100 73.6250000000 False False 138 67 78 63 71 57 63 52 9959 2450.4700000000 145 9959 56 50 2449.3900000000 2451.2100000000 1.8200000000 537 2379 3.0000000000 1 1 2450.4700000000 100.0000000000 50 100 199.9600000000 False False 262 331 80 369 95 113 176 97 67 64 240 260 373 311 350 182 62 291 413 133 136 184 95 284 298 413 115 67 72 233 234 291 106 155 412 171 121 215 171 130 178 78 55 358 342 183 345 75 142 70 9960 2548.1800000000 145 9960 53 42 2547.6900000000 2548.9300000000 1.2400000000 555 9295 1.0000000000 1 1 2548.1800000000 100.0000000000 42 100 143.9047619047 False False 121 109 195 179 195 69 147 107 142 169 140 167 218 186 160 100 183 231 132 111 99 135 174 169 131 77 101 157 169 161 116 124 115 195 184 87 97 110 184 120 191 87 9961 2564.8800000000 145 9961 31 26 2563.7500000000 2565.5400000000 1.7900000000 559 1856 1.0000000000 1 1 2564.8800000000 100.0000000000 26 100 74.1538461538 False False 77 81 87 68 84 81 84 62 83 75 66 84 84 77 55 70 59 85 76 61 65 84 61 89 62 68 9962 2577.2800000000 145 9962 42 38 2576.9600000000 2578.0400000000 1.0800000000 561 2100 14.0000000000 1 1 2577.2800000000 100.0000000000 38 100 245.7631578947 False False 332 456 68 109 141 100 62 220 295 342 347 408 203 280 400 146 155 65 342 404 478 120 270 258 271 76 168 467 106 253 226 121 283 304 337 178 388 160 9963 2601.9200000000 145 9963 62 55 2601.1300000000 2603.0100000000 1.8800000000 566 13952 1.0000000000 1 1 2601.9200000000 100.0000000000 55 100 160.9454545454 False False 169 146 205 170 139 190 142 95 175 143 134 135 103 134 109 208 151 161 230 144 138 184 191 167 212 236 138 186 201 103 124 205 184 163 136 178 183 178 209 141 132 198 150 161 171 189 131 117 139 124 142 170 171 186 131 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 9964 2616.6400000000 145 9964 47 47 2616.0500000000 2617.0900000000 1.0400000000 569 1103 0.9310344827 36 87 2616.6300000000 1395.7607491047 47 100 10341.8510638298 False False 10139 9239 10303 9625 10437 9602 9229 9885 11394 12070 9210 10920 9884 10722 13393 9626 10151 9741 9533 9893 11866 9832 11656 9374 8954 9071 11036 9982 11790 9586 10050 10778 12154 10869 9043 9910 9674 9426 12696 9237 9006 10201 10134 10642 11074 12562 10468 9965 2619.8400000000 145 9965 18 18 2619.0800000000 2620.6000000000 1.5200000000 569 1108 0.7272727272 8 11 2619.6600000000 346.2133997014 18 100 5304.1111111111 False False 697 2286 3081 9215 1213 6075 11333 6072 3741 9851 1822 2459 832 10321 4594 5847 10501 5534 9966 2621.6100000000 145 9966 17 17 2621.3400000000 2622.6600000000 1.3200000000 569 1122 0.7500000000 4 8 2621.7000000000 719.9784217753 17 100 6845.0588235294 False False 6295 5856 6328 8066 8299 7972 7745 7811 8298 6114 854 8549 7692 8218 6455 7815 3999 9967 2626.8000000000 145 9967 35 29 2625.6900000000 2627.7800000000 2.0900000000 571 8452 1.0000000000 1 1 2626.8000000000 100.0000000000 29 100 513.7586206896 False False 11726 51 63 146 78 127 79 178 100 98 89 145 141 59 183 109 93 90 169 88 165 112 67 160 100 92 170 75 146 9968 2648.8100000000 145 9968 51 47 2648.0400000000 2649.3100000000 1.2700000000 578 9884 1.0000000000 1 1 2648.8100000000 100.0000000000 47 100 352.8085106382 False False 211 262 382 271 487 289 451 229 329 285 312 505 278 567 497 233 500 391 241 425 380 396 289 326 338 462 509 317 225 438 175 408 444 413 299 380 398 368 305 284 228 320 175 396 377 546 241 9969 2657.3500000000 145 9969 55 47 2656.7200000000 2658.1300000000 1.4100000000 580 3431 7.5000000000 1 2 2657.2600000000 103.1014207302 47 100 156.9148936170 False False 192 190 166 117 165 196 187 184 108 115 179 175 164 68 168 157 219 181 170 223 148 158 93 154 141 185 126 163 91 189 219 174 142 94 109 193 109 178 99 170 162 131 160 263 141 150 109 9970 2684.5400000000 145 9970 51 40 2683.6400000000 2685.8400000000 2.2000000000 588 5914 0.5000000000 2 4 2684.5200000000 154.5299619349 40 100 90.7750000000 False False 105 115 101 110 99 104 70 67 83 90 101 54 100 73 106 80 103 127 96 68 108 87 96 84 107 61 91 94 113 64 61 69 62 100 64 99 77 161 108 73 9971 2694.5300000000 145 9971 42 35 2693.9100000000 2695.4300000000 1.5200000000 591 14609 1.0000000000 1 1 2694.5300000000 100.0000000000 35 100 254.3714285714 False False 436 344 527 74 123 61 219 280 372 375 410 123 215 332 184 111 303 377 479 54 255 232 279 138 567 150 81 191 206 232 272 290 131 380 100 9972 2697.6000000000 145 9972 28 18 2696.3900000000 2698.4900000000 2.1000000000 593 10921 1.0000000000 1 1 2697.6000000000 100.0000000000 18 100 141.3333333333 False False 127 114 78 246 79 247 77 105 155 128 206 115 133 163 148 179 78 166 9973 2719.9600000000 145 9973 56 48 2719.1100000000 2720.6000000000 1.4900000000 598 984 2.2000000000 5 5 2719.9000000000 100.0000000000 48 100 189.4791666666 False False 130 250 86 198 198 210 244 205 192 165 249 207 204 204 123 254 126 183 208 256 169 204 209 233 275 175 174 199 188 162 160 98 160 152 203 238 236 160 160 260 101 192 207 92 222 202 152 220 9974 2731.0400000000 145 9974 26 24 2730.4200000000 2731.5100000000 1.0900000000 600 2475 2.0000000000 1 1 2731.0400000000 100.0000000000 24 100 103.9166666666 False False 100 193 96 70 100 104 113 151 76 89 122 102 119 94 97 97 78 128 84 113 53 166 92 57 9975 2736.7000000000 145 9975 56 46 2735.8900000000 2737.6800000000 1.7900000000 601 9230 1.0000000000 1 1 2736.7000000000 100.0000000000 46 100 229.9782608695 False False 198 357 254 169 171 238 235 370 157 187 204 218 256 145 302 265 260 365 230 286 260 272 225 357 155 191 234 438 196 216 149 154 223 245 188 282 206 282 208 123 150 173 90 282 241 172 9976 2786.5000000000 145 9976 56 55 2785.8000000000 2786.8700000000 1.0700000000 615 608 5.0000000000 1 1 2786.5000000000 100.0000000000 55 100 342.7272727272 False False 409 239 409 418 316 405 251 160 363 476 322 328 183 378 225 379 384 247 491 325 275 363 374 315 391 399 371 459 387 365 276 421 388 296 286 366 349 447 413 318 332 388 451 320 277 454 273 179 252 294 244 378 409 398 234 92539660-12ad-4c0d-9dea-43d836c92998 NA A279007 101 True False False 1 9977 2798.7500000000 145 9977 55 55 2798.0400000000 2799.2000000000 1.1600000000 617 425 0.7857142857 9 28 2798.7500000000 698.8981524416 55 100 5284.0909090909 False False 4545 2928 6171 5254 4544 4444 4424 1173 6717 7732 4378 5445 2681 9283 653 6522 8252 2757 10380 2676 4724 7348 4949 5040 7627 6597 7431 5040 9211 3388 2089 5917 7644 4908 1777 8095 6626 7057 4390 3645 5735 5728 6786 4576 4327 6274 4751 939 4360 4669 1630 8886 9429 5681 2392 9978 2817.3300000000 145 9978 54 45 2816.0600000000 2818.3100000000 2.2500000000 620 3290 2.0000000000 1 1 2817.3300000000 100.0000000000 45 100 200.4888888888 False False 342 153 111 77 232 63 61 458 420 193 140 285 118 403 54 406 95 112 350 101 95 189 321 164 132 446 154 231 95 200 188 509 128 173 78 110 103 127 75 83 314 140 232 493 68 9979 2826.2600000000 145 9979 19 18 2825.5900000000 2826.9000000000 1.3100000000 625 15207 1.0000000000 1 1 2826.2600000000 100.0000000000 18 100 86.2222222222 False False 103 61 96 132 77 102 78 112 88 66 100 103 63 63 102 59 68 79 9980 2869.3900000000 145 9980 50 38 2868.5300000000 2870.5100000000 1.9800000000 637 11536 1.0000000000 1 1 2869.3900000000 100.0000000000 38 100 191.6578947368 False False 243 99 105 276 319 448 121 181 54 357 348 65 107 118 194 144 260 355 212 228 110 203 148 169 246 349 152 131 75 208 229 100 179 190 79 134 237 110 9981 2927.8400000000 145 9981 22 20 2926.9500000000 2928.6700000000 1.7200000000 648 12607 1.0000000000 1 1 2927.8400000000 100.0000000000 20 100 130.4000000000 False False 145 65 264 114 130 195 77 111 85 163 149 111 119 237 113 86 66 148 112 118 9982 2931.7600000000 145 9982 52 42 2930.0700000000 2932.6900000000 2.6200000000 649 8765 1.0000000000 1 1 2931.7600000000 100.0000000000 42 100 241.8571428571 False False 161 474 94 174 398 180 538 217 254 87 132 173 509 112 306 340 122 422 92 146 458 219 309 106 340 202 270 108 193 476 233 106 73 409 329 135 81 135 461 151 256 177 9983 3043.0800000000 145 9983 26 23 3042.0700000000 3044.2400000000 2.1700000000 666 5025 5.0000000000 1 1 3043.0800000000 100.0000000000 23 100 104.3043478260 False False 151 138 117 68 114 166 60 63 97 97 154 131 115 109 76 149 81 121 109 82 53 86 62 9984 3071.9200000000 145 9984 54 47 3071.1000000000 3072.9500000000 1.8500000000 670 2134 1.5000000000 2 2 3071.8800000000 100.0000000000 47 100 198.7659574468 False False 243 440 299 143 118 257 149 269 132 151 194 159 194 130 232 146 358 239 156 245 151 232 165 348 116 97 223 228 130 201 211 225 168 253 143 163 228 279 146 160 120 172 166 244 208 201 110 9985 3323.8100000000 145 9985 66 47 3322.5500000000 3325.0100000000 2.4600000000 754 2903 0.1025641025 3 39 3323.7000000000 380.1580501429 47 100 192.6808510638 False False 199 292 242 169 135 226 190 330 110 120 171 172 252 153 318 160 286 272 212 326 137 232 128 168 92 132 191 157 105 143 165 179 185 201 79 289 169 440 128 138 137 133 100 337 253 217 86 9986 956.0800000000 146 9986 39 33 955.3100000000 956.7000000000 1.3900000000 1 14935 1.0000000000 1 1 956.0800000000 100.0000000000 33 100 136.0909090909 False False 166 202 84 77 79 196 95 95 366 170 137 122 111 160 177 75 191 125 153 131 155 122 107 127 131 80 167 220 84 97 61 58 170 9987 958.1900000000 146 9987 26 26 957.5100000000 958.8600000000 1.3500000000 3 10958 1.0000000000 1 1 958.1900000000 100.0000000000 26 100 1276.0000000000 False False 1096 73 1990 376 65 953 578 1062 949 2909 1140 1439 1232 1243 2333 1942 2154 710 393 1941 1158 1950 736 1089 1423 2242 9988 959.6800000000 146 9988 8 8 959.1900000000 960.3200000000 1.1300000000 3 12320 1.0000000000 1 1 959.6800000000 100.0000000000 8 100 908.3750000000 False False 1259 58 1466 151 1892 1627 462 352 9989 961.7000000000 146 9989 53 53 960.8800000000 962.1000000000 1.2200000000 4 9447 1.0000000000 1 1 961.7000000000 100.0000000000 53 100 1455.2830188679 False False 1323 3447 1177 1222 1308 1423 1293 1468 1347 1856 1455 2232 1626 1448 1846 1360 972 2039 1722 897 2110 1270 1255 1957 1293 1415 1207 1146 1177 1169 1277 1201 2484 2006 1509 828 1111 1205 1349 1351 1422 332 1773 1579 1172 1383 1082 961 2628 1503 1372 1329 813 9990 969.7200000000 146 9990 60 51 968.3900000000 971.4000000000 3.0100000000 8 4607 1.0000000000 1 1 969.7200000000 100.0000000000 51 100 570.0000000000 False False 586 88 153 780 563 433 201 650 692 538 580 698 693 599 625 380 486 355 571 696 657 511 630 875 657 704 690 459 513 806 628 546 552 460 470 388 782 658 792 731 798 776 516 461 530 186 283 739 706 759 440 9991 999.6200000000 146 9991 14 8 999.0800000000 1000.3500000000 1.2700000000 17 6849 1.0000000000 1 1 999.6200000000 100.0000000000 8 100 69.0000000000 False False 65 78 54 95 74 57 67 62 9992 1014.4900000000 146 9992 20 19 1013.8900000000 1015.2800000000 1.3900000000 24 13359 1.0000000000 1 1 1014.4900000000 100.0000000000 19 100 69.6315789473 False False 57 74 61 55 66 74 84 101 58 80 54 75 67 62 64 56 85 90 60 9993 1018.2600000000 146 9993 65 39 1017.0300000000 1020.6300000000 3.6000000000 24 14556 1.0000000000 1 1 1018.2600000000 100.0000000000 39 100 101.7948717948 False False 90 86 156 56 71 121 100 158 57 110 139 116 86 71 131 152 59 156 121 103 85 78 88 102 94 136 93 101 81 88 105 69 76 152 106 90 62 122 103 9994 1030.5400000000 146 9994 42 29 1029.9500000000 1031.5500000000 1.6000000000 29 1787 2.0000000000 1 1 1030.5400000000 100.0000000000 29 100 78.8965517241 False False 78 81 96 64 89 61 79 82 73 92 84 65 112 64 92 80 96 80 91 102 65 69 80 52 57 64 115 53 72 9995 1045.7800000000 146 9995 50 41 1045.1900000000 1046.6300000000 1.4400000000 33 11579 1.0000000000 1 1 1045.7800000000 100.0000000000 41 100 179.7317073170 False False 87 111 78 81 588 105 294 260 472 694 79 529 95 65 85 287 65 61 88 78 90 73 90 93 90 117 77 282 70 63 92 179 64 347 147 534 324 57 56 232 90 9996 1084.9200000000 146 9996 52 51 1084.2100000000 1086.0100000000 1.8000000000 48 7852 1.0000000000 1 1 1084.9200000000 100.0000000000 51 100 545.7254901960 False False 923 616 627 419 514 411 154 550 191 543 442 155 623 566 492 394 492 391 2639 498 430 538 537 528 596 547 438 460 562 561 449 542 474 914 555 618 490 544 585 505 409 529 426 438 416 388 667 519 584 438 505 9997 1088.3500000000 146 9997 39 36 1087.5200000000 1089.6400000000 2.1200000000 48 10104 1.0000000000 1 1 1088.3500000000 100.0000000000 36 100 123.3055555555 False False 87 128 85 138 173 197 111 126 89 58 151 179 160 145 160 152 163 131 138 58 152 168 108 100 97 98 117 132 106 147 102 87 53 68 129 146 9998 1094.8000000000 146 9998 58 41 1093.6700000000 1096.5000000000 2.8300000000 52 5800 1.0000000000 1 1 1094.8000000000 100.0000000000 41 100 159.7317073170 False False 71 122 76 71 132 94 383 79 405 250 91 544 511 94 83 413 67 278 77 60 67 65 89 89 72 109 208 57 71 80 236 104 228 105 295 60 315 56 54 193 95 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 9999 1104.2400000000 146 9999 55 55 1104.0900000000 1104.8300000000 0.7400000000 56 4478 0.9375000000 2 16 1104.2400000000 20813.7431343233 55 100 6528.5090909090 False False 2658 1883 5475 2525 2692 3237 2966 29275 4972 14723 12919 3872 23444 900 33411 2655 714 2427 3075 1899 22856 2662 2248 3342 13465 2520 1017 1163 4245 3055 2770 1703 1863 4654 3857 1836 4478 2911 11793 2896 1493 2948 3042 11295 2637 17363 8630 25237 2116 1403 13457 1677 1009 12399 3306 10000 1131.0300000000 146 10000 55 55 1130.3500000000 1131.8500000000 1.5000000000 70 1878 0.7500000000 1 4 1131.0400000000 8565.2068869954 55 100 11938.4909090909 False False 2710 2254 21419 3854 5503 29768 15951 12042 2349 12100 53074 10895 9742 20063 10238 14718 28942 7646 6652 24692 6683 1754 1736 3176 3385 7043 1761 9336 5239 3083 31043 5835 2383 7348 7184 20517 31147 5280 15106 5609 3055 6456 6999 8515 2705 22691 12719 15417 20207 33512 4175 10716 10192 4986 25012 10001 1146.2200000000 146 10001 58 43 1145.6200000000 1146.9300000000 1.3100000000 72 14785 1.0000000000 1 1 1146.2200000000 100.0000000000 43 100 90.1162790697 False False 89 203 108 69 88 77 105 60 95 101 88 83 61 80 66 96 75 119 113 90 126 87 103 96 84 80 85 110 93 108 64 91 76 82 112 87 106 63 95 70 55 59 77 10002 1152.2200000000 146 10002 50 41 1151.3500000000 1153.6000000000 2.2500000000 74 10995 1.0000000000 1 1 1152.2200000000 100.0000000000 41 100 167.0487804878 False False 311 621 171 126 96 63 75 101 71 89 96 114 1376 117 146 123 106 114 150 96 92 146 130 122 181 94 306 66 159 116 63 122 96 96 130 82 270 84 132 124 76 556ea0ef-8989-41ae-8023-7703dac7160c D116201 A116012 101 True False False 1 10003 1162.3500000000 146 10003 55 55 1161.9500000000 1162.8300000000 0.8800000000 78 4722 0.9000000000 8 10 1162.3300000000 167.3382842353 55 100 446.6181818181 False False 329 446 350 377 394 360 344 618 375 426 467 850 498 312 584 338 251 371 895 319 536 342 311 409 374 710 311 435 302 400 325 409 333 556 455 363 381 639 454 514 354 434 365 677 415 471 845 557 293 249 429 367 405 794 446 10004 1177.5900000000 146 10004 50 49 1176.0200000000 1178.8100000000 2.7900000000 85 8460 1.0000000000 1 1 1177.5900000000 100.0000000000 49 100 779.4081632653 False False 1481 619 408 554 170 392 1193 331 630 500 69 422 348 469 548 807 3548 2086 1165 2459 638 1634 562 887 659 1182 456 1662 589 691 464 811 288 440 412 1015 365 1287 613 1204 513 59 307 226 1225 413 452 643 295 10005 1182.9000000000 146 10005 54 54 1182.6100000000 1183.2000000000 0.5900000000 88 4717 1.0000000000 1 1 1182.9000000000 100.0000000000 54 100 524.4814814814 False False 615 222 501 578 534 502 448 476 637 474 521 497 440 577 532 590 462 507 456 418 569 572 640 510 619 548 601 568 597 499 508 572 615 502 511 550 574 417 590 528 615 556 626 526 540 468 493 510 365 459 596 543 470 478 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 10006 1196.7700000000 146 10006 43 41 1196.0300000000 1197.5200000000 1.4900000000 91 3758 0.6923076923 26 26 1196.7900000000 100.0000000000 41 100 254.3658536585 False False 137 122 251 110 103 287 477 63 132 138 335 1139 142 155 82 155 448 108 305 108 110 133 389 156 259 174 480 733 270 111 252 97 550 90 281 67 80 218 376 611 195 10007 1201.3500000000 146 10007 55 55 1201.0200000000 1201.7800000000 0.7600000000 94 12325 1.0000000000 1 2 1201.3000000000 352.5326014118 55 100 628.8181818181 False False 666 740 580 678 680 599 438 593 717 664 629 657 591 608 566 666 522 632 704 535 665 657 674 648 762 651 720 684 680 614 591 644 730 658 645 578 588 518 660 622 685 690 720 582 665 599 544 581 439 459 687 719 642 600 519 10008 1207.5100000000 146 10008 54 36 1206.0800000000 1208.5600000000 2.4800000000 95 14610 1.0000000000 1 1 1207.5100000000 100.0000000000 36 100 167.4166666666 False False 613 79 75 268 255 89 91 61 166 356 88 405 339 58 88 96 99 98 58 181 77 84 267 440 295 60 68 100 74 64 79 299 273 67 69 148 10009 1218.6800000000 146 10009 20 18 1217.6000000000 1219.3700000000 1.7700000000 100 10400 1.0000000000 1 1 1218.6800000000 100.0000000000 18 100 73.5555555555 False False 132 72 65 72 70 83 85 55 56 70 77 82 70 63 62 88 60 62 10010 1222.5400000000 146 10010 54 54 1222.2300000000 1222.8600000000 0.6300000000 103 11623 1.0000000000 1 1 1222.5400000000 100.0000000000 54 100 483.3333333333 False False 289 304 276 376 419 372 354 654 366 417 446 1042 559 291 679 390 312 390 1106 303 547 312 286 431 328 964 303 451 316 411 352 421 283 486 450 355 373 902 437 525 334 473 351 1144 355 443 1108 546 348 404 354 377 1144 441 10011 1236.0600000000 146 10011 56 55 1235.2700000000 1236.9200000000 1.6500000000 108 7868 1.0000000000 1 1 1236.0600000000 100.0000000000 55 100 613.4181818181 False False 672 409 485 749 511 556 532 511 566 766 570 623 544 661 580 587 505 680 893 505 680 414 674 595 574 809 786 766 498 525 424 700 688 657 592 688 453 848 766 559 691 761 704 656 610 696 650 560 441 508 284 697 706 697 476 10012 1248.7400000000 146 10012 27 26 1248.2800000000 1249.2500000000 0.9700000000 113 9157 0.5000000000 4 4 1248.7400000000 100.0000000000 26 100 80.3461538461 False False 77 86 62 71 90 61 78 79 74 94 137 60 68 79 80 112 58 98 74 100 73 77 97 69 63 72 10013 1253.0500000000 146 10013 50 49 1252.4900000000 1253.5900000000 1.1000000000 114 4352 0.9122807017 8 57 1253.0500000000 7255.8837824747 49 100 16680.1428571429 False False 16012 10670 22937 17631 15476 15926 25677 12496 7191 21379 21443 15253 15348 11565 17309 238 19322 27569 20045 25047 8295 26817 16041 19630 22939 20642 19074 28968 17010 11729 22010 14661 5543 22214 17666 26150 19884 20910 7082 25893 70 5674 13493 13380 11863 21233 18955 9261 11706 587ce5aa-008a-469c-ab39-82cc4d0ca779 Ethanolamine Alcohol (Amino) M000096 101 no C2H7NO InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 141-43-5 ChEBI:16000 C00189 ethanolamine 3771176a-f95b-494a-8172-e57260ac372c Ethanolamine (3TMS) A128002 101 C11H31NOSi3 5630-81-9 True False False 1 10014 1259.5100000000 146 10014 55 55 1259.0600000000 1259.8800000000 0.8200000000 118 3853 1.0000000000 16 18 1259.4500000000 178.2803327443 55 100 1368.2727272727 False False 1165 1348 1052 1484 1298 1189 1239 1497 1314 1448 1298 1658 1379 1157 1343 1327 1349 1441 1859 1155 1496 1102 1153 1267 1406 1810 1197 1479 1331 1383 1137 1439 1262 1560 1307 1257 1246 1746 1501 1453 1253 1583 1354 1598 1417 1231 1568 1332 1253 1269 1224 1205 1356 1723 1357 10015 1278.1700000000 146 10015 59 47 1277.3100000000 1278.8900000000 1.5800000000 125 14009 1.0000000000 1 1 1278.1700000000 100.0000000000 47 100 84.5744680851 False False 68 57 90 53 91 61 80 58 66 62 87 104 85 81 71 98 65 103 95 77 107 78 55 80 120 79 64 96 98 109 78 75 70 63 117 82 78 84 127 75 84 110 144 92 77 56 125 10016 1285.8200000000 146 10016 12 10 1285.3800000000 1285.9900000000 0.6100000000 127 4302 0.3636363636 6 11 1285.9800000000 112.8828464386 10 100 103.5000000000 False False 284 76 66 77 84 72 75 88 96 117 10017 1289.9800000000 146 10017 50 50 1289.6400000000 1290.6200000000 0.9800000000 128 3946 0.8571428571 4 28 1289.9600000000 1603.5927125278 50 100 3738.7200000000 False False 3660 6903 2800 4754 3869 3439 3126 56 4168 3204 3177 3896 4922 2511 4028 3738 3227 63 4798 5129 4482 4694 3469 5595 3969 4421 4321 4070 4107 5081 4834 2841 3756 3202 1998 3595 4589 4761 4175 3527 3339 5826 2492 2680 2532 2788 3947 4125 3015 3237 10018 1296.3200000000 146 10018 45 33 1295.2100000000 1296.6600000000 1.4500000000 130 2000 3.0000000000 1 1 1296.3200000000 100.0000000000 33 100 304.6969696969 False False 148 979 81 88 267 623 137 87 173 66 1169 985 179 292 112 478 152 138 85 571 192 130 284 494 130 64 229 134 711 531 139 93 114 10019 1302.0200000000 146 10019 58 49 1301.3100000000 1302.5700000000 1.2600000000 132 8474 1.0000000000 1 1 1302.0200000000 100.0000000000 49 100 247.1836734693 False False 208 331 294 164 220 165 348 264 213 106 227 159 222 152 106 414 134 172 197 350 355 175 222 160 270 198 300 150 242 152 235 215 205 154 211 196 261 174 429 170 244 108 247 317 1354 176 193 139 414 10020 1309.0800000000 146 10020 59 45 1308.3900000000 1309.8000000000 1.4100000000 136 4766 1.0000000000 1 1 1309.0800000000 100.0000000000 45 100 112.9555555555 False False 102 120 85 81 72 92 71 107 130 191 86 89 97 118 164 74 101 145 97 94 218 81 170 152 84 125 137 110 82 75 107 148 140 149 68 84 85 179 137 79 90 87 102 169 109 10021 1319.2600000000 146 10021 49 43 1318.8200000000 1319.8300000000 1.0100000000 140 3102 10.0000000000 1 1 1319.2600000000 100.0000000000 43 100 161.0465116279 False False 80 162 127 126 204 131 151 175 134 173 184 131 156 183 127 156 185 222 169 124 208 150 146 119 211 150 74 162 242 170 200 222 146 192 147 167 205 163 84 136 179 185 167 10022 1327.0300000000 146 10022 16 14 1326.4700000000 1327.7200000000 1.2500000000 144 13422 1.0000000000 1 1 1327.0300000000 100.0000000000 14 100 71.3571428571 False False 66 73 92 90 61 75 52 74 83 75 63 60 68 67 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 10023 1350.0000000000 146 10023 49 48 1349.4300000000 1350.3600000000 0.9300000000 154 4216 0.8627450980 35 51 1350.0200000000 394.9225520217 48 100 972.1250000000 False False 466 840 1570 470 534 1511 2091 707 694 158 1681 793 4030 386 165 3895 500 741 894 1817 188 574 444 1032 702 1522 449 650 392 700 1524 791 1124 677 443 681 479 1369 120 558 209 2699 2716 584 770 577 117 628 09ec5004-e0f7-4325-b392-59a264daf51f Homoserine Acid (Amino) M000019 101 L- C4H9NO3 InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 672-15-1 ChEBI:15699 C00263 homoserine b8d69363-e1bb-4871-a2f9-26f219e40238 Homoserine (2TMS) A137002 101 C10H25NO3Si2 True False False 1 10024 1354.8900000000 146 10024 51 50 1354.3900000000 1355.3300000000 0.9400000000 155 7888 1.0000000000 2 2 1354.9100000000 100.0000000000 50 100 560.8600000000 False False 1228 2195 1894 495 365 399 280 341 365 432 424 118 420 246 405 401 257 66 2401 462 331 288 687 445 584 555 269 284 461 363 430 668 435 811 433 410 430 544 526 251 406 391 317 542 277 1798 447 498 671 297 10025 1368.5200000000 146 10025 12 9 1368.3000000000 1368.8600000000 0.5600000000 161 11576 1.0000000000 1 1 1368.5200000000 100.0000000000 9 100 72.7777777777 False False 89 63 71 98 83 63 58 63 67 10026 1375.1200000000 146 10026 50 38 1374.0900000000 1375.9300000000 1.8400000000 163 7860 1.0000000000 1 1 1375.1200000000 100.0000000000 38 100 152.4473684210 False False 77 242 111 193 242 78 105 182 136 424 83 54 464 98 74 179 69 63 151 109 222 68 91 83 214 93 258 131 85 168 74 75 396 350 85 60 101 105 10027 1390.1800000000 146 10027 53 46 1389.3400000000 1390.8300000000 1.4900000000 171 4960 7.0000000000 1 1 1390.1800000000 100.0000000000 46 100 139.9782608695 False False 203 129 89 141 96 96 101 179 162 119 109 76 148 273 122 132 141 102 227 236 239 171 91 108 135 201 107 136 105 86 96 184 176 131 136 121 230 119 153 68 99 122 91 136 193 124 6d51580a-d60a-41ea-97d9-9466692782c4 D140626 A140018 101 True False False 1 10028 1405.7600000000 146 10028 48 48 1405.2400000000 1406.0400000000 0.8000000000 180 4928 0.8928571428 17 28 1405.7800000000 233.2054431259 48 100 490.2500000000 False False 327 579 372 430 509 460 647 661 310 350 665 607 607 338 247 807 520 808 771 548 326 946 409 532 549 548 392 861 489 538 346 364 238 260 405 581 433 521 250 789 271 456 618 233 522 344 275 473 10029 1408.6400000000 146 10029 11 7 1407.9500000000 1409.0300000000 1.0800000000 181 7231 1.0000000000 1 1 1408.6400000000 100.0000000000 7 100 85.0000000000 False False 101 85 59 92 82 83 93 10030 1411.0100000000 146 10030 52 47 1410.7500000000 1411.5300000000 0.7800000000 182 2890 6.0000000000 1 1 1411.0100000000 100.0000000000 47 100 175.1063829787 False False 104 193 224 186 97 176 162 116 182 230 212 174 127 195 236 211 107 169 126 330 229 303 233 140 130 163 252 163 174 131 118 133 213 229 120 104 172 164 194 172 184 130 152 129 213 181 147 10031 1418.3200000000 146 10031 34 28 1417.7500000000 1418.8100000000 1.0600000000 187 1826 0.6666666666 2 3 1418.4100000000 162.6372049673 28 100 139.1071428571 False False 116 91 112 74 144 225 157 196 64 254 119 107 288 120 106 66 122 119 139 143 164 95 215 213 94 144 141 67 10032 1421.1100000000 146 10032 48 47 1420.8600000000 1421.4100000000 0.5500000000 188 3447 0.3000000000 2 10 1421.0700000000 1415.9515734822 47 100 860.6595744680 False False 144 311 205 1165 773 744 291 609 1121 2215 588 773 389 1172 2477 261 263 205 372 309 2967 762 1516 452 573 358 1236 282 1165 1094 71 1155 934 1366 616 1025 328 1954 837 1514 483 276 95 726 1188 2444 647 10033 1428.5200000000 146 10033 68 51 1427.9300000000 1429.3000000000 1.3700000000 192 12290 1.0000000000 1 1 1428.5200000000 100.0000000000 51 100 92.2352941176 False False 77 94 93 100 102 125 114 76 92 82 109 65 114 93 108 72 132 74 110 121 114 59 83 101 61 71 61 107 91 96 101 82 101 88 95 112 79 70 97 94 65 93 98 71 107 97 93 89 87 97 91 10034 1442.1100000000 146 10034 13 13 1441.6300000000 1442.4200000000 0.7900000000 196 8570 1.0000000000 2 2 1442.1400000000 100.0000000000 13 100 64.9230769230 False False 54 59 52 75 65 59 82 58 96 62 60 60 62 10035 1455.4700000000 146 10035 55 55 1455.0400000000 1455.7600000000 0.7200000000 202 4802 9.0000000000 1 1 1455.4700000000 100.0000000000 55 100 424.7272727272 False False 414 476 449 413 475 532 441 382 475 317 481 189 395 434 516 437 558 373 148 551 561 506 424 517 540 222 453 379 503 417 469 435 460 301 531 436 584 525 364 225 380 373 551 134 458 417 230 520 524 570 489 443 439 86 438 10036 1461.0300000000 146 10036 48 48 1460.8500000000 1461.2100000000 0.3600000000 206 6000 1.0000000000 1 4 1461.0200000000 341.9761216511 48 100 4836.0625000000 False False 3547 7228 5732 3030 5224 4512 5594 2901 3193 5356 3996 4655 4007 6323 3552 6330 4938 5284 4224 9564 4609 7584 5447 3820 4653 6525 6092 3445 4118 4998 4362 4197 5927 5609 4182 3057 3958 3829 3778 6399 5413 5126 5597 1741 4214 5452 2349 6460 10037 1463.6200000000 146 10037 11 11 1463.4600000000 1464.0000000000 0.5400000000 207 13210 1.0000000000 1 1 1463.6200000000 100.0000000000 11 100 138.0000000000 False False 124 115 147 89 59 253 153 295 67 154 62 10038 1475.7800000000 146 10038 50 49 1475.4100000000 1476.5400000000 1.1300000000 211 626 16.2500000000 2 4 1475.7500000000 130.5041064987 49 100 797.5102040816 False False 267 552 428 635 696 706 394 354 791 2372 581 76 462 518 1064 2691 651 370 541 371 484 2624 442 1167 785 497 306 996 462 627 203 677 134 2304 1016 720 422 577 356 2199 488 1661 519 662 253 603 852 2000 522 10039 1490.4000000000 146 10039 18 11 1489.5600000000 1491.0200000000 1.4600000000 217 10817 1.0000000000 1 1 1490.4000000000 100.0000000000 11 100 76.2727272727 False False 72 97 82 72 57 68 84 81 70 64 92 10040 1508.0400000000 146 10040 36 29 1507.4300000000 1508.7000000000 1.2700000000 226 3612 2.0000000000 2 3 1507.9800000000 118.6295436092 29 100 161.8620689655 False False 141 134 87 137 198 83 73 145 92 222 347 68 171 60 107 110 116 154 704 135 123 120 71 67 115 331 266 238 79 10041 1514.9800000000 146 10041 55 45 1514.4400000000 1515.5400000000 1.1000000000 229 7664 1.0000000000 1 1 1514.9800000000 100.0000000000 45 100 127.9777777777 False False 88 107 62 143 169 100 87 85 109 222 97 83 241 204 64 74 133 87 174 109 211 133 158 73 139 66 209 116 138 76 75 134 211 84 137 93 257 171 121 126 89 105 119 170 110 10042 1523.3800000000 146 10042 54 54 1522.7100000000 1524.0000000000 1.2900000000 232 9290 1.0000000000 1 1 1523.3800000000 100.0000000000 54 100 935.0000000000 False False 880 1443 1440 549 932 1445 911 218 961 262 365 723 187 797 92 722 858 831 1281 763 155 2048 2102 869 1853 670 717 573 2292 1035 1103 814 1619 579 1298 987 559 1085 1313 888 802 960 808 713 682 243 1194 672 800 437 1107 1354 1369 1130 10043 1527.7600000000 146 10043 48 48 1527.2800000000 1528.2000000000 0.9200000000 234 4164 1.2500000000 1 4 1527.7400000000 1146.5239616033 48 100 2148.9375000000 False False 1030 1623 493 3339 2770 1775 804 1743 2856 4276 1699 1993 326 3770 5354 484 575 976 1748 928 3932 2427 3545 1754 2171 1066 3262 1040 3536 812 2347 656 1066 3369 3966 1769 3145 1370 4710 2790 2020 889 698 1007 1973 2686 4953 1628 10044 1542.9400000000 146 10044 23 16 1542.5400000000 1543.8000000000 1.2600000000 244 7417 1.0000000000 1 1 1542.9400000000 100.0000000000 16 100 70.6875000000 False False 70 73 61 77 54 62 102 69 71 58 65 59 92 92 71 55 1f9436b3-8b0d-4ac6-a004-4249b0bda436 Phenylalanine Acid (Amino) M000011 101 L- C9H11NO2 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 63-91-2 ChEBI:17295 C00079 phenylalanine 2efd042c-f627-49c8-8bbf-1a214fb9a784 Phenylalanine (1TMS) A157001 101 C12H19NO2Si 2899-42-5 True False False 1 10045 1557.8800000000 146 10045 48 48 1557.5400000000 1558.1300000000 0.5900000000 250 4859 1.0000000000 2 3 1557.8800000000 157.5347523026 48 100 1066.9166666666 False False 994 2022 569 1117 1022 820 637 971 1098 1450 728 942 258 1514 1942 290 2096 864 1067 759 1449 1138 1355 1244 1131 697 1167 736 1305 970 1041 871 426 1517 1536 907 1299 829 1764 1039 968 366 385 906 952 1362 1813 879 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 10046 1570.4700000000 146 10046 48 48 1570.1400000000 1570.8900000000 0.7500000000 256 57 0.8070175438 49 57 1570.4800000000 196.2899261592 48 100 482.8333333333 False False 226 508 316 335 319 461 501 548 344 394 364 442 626 432 378 897 355 1078 803 562 505 771 431 424 547 598 378 1037 527 406 417 342 466 377 422 536 467 537 479 641 331 455 461 158 401 450 395 328 10047 1583.6200000000 146 10047 25 22 1583.1300000000 1583.9100000000 0.7800000000 262 2576 4.5000000000 1 2 1583.5600000000 119.8770039323 22 100 150.0454545454 False False 119 244 115 206 147 52 70 141 202 263 157 167 160 183 114 197 77 105 179 117 198 88 10048 1599.4100000000 146 10048 51 48 1598.8600000000 1599.8700000000 1.0100000000 272 3909 6.0000000000 1 1 1599.4100000000 100.0000000000 48 100 314.0416666666 False False 246 275 477 359 344 357 176 193 351 301 285 297 214 258 418 262 231 281 200 300 388 320 368 407 288 275 303 249 532 254 325 259 258 376 506 355 386 239 496 328 269 385 279 163 266 302 411 262 10049 1612.4000000000 146 10049 50 48 1612.0600000000 1612.8900000000 0.8300000000 276 350 6.0000000000 1 1 1612.4000000000 100.0000000000 48 100 269.6250000000 False False 91 224 405 263 145 332 364 281 220 190 310 211 566 203 191 594 249 128 127 384 399 149 236 316 154 288 341 181 177 99 283 116 780 336 198 233 220 235 122 175 343 469 436 111 234 403 190 240 10050 1644.8500000000 146 10050 49 47 1644.5500000000 1645.2200000000 0.6700000000 289 821 15.0000000000 1 1 1644.8500000000 100.0000000000 47 100 269.0212765957 False False 345 422 253 142 329 276 441 226 146 144 290 267 320 140 67 365 431 400 404 545 139 282 135 304 180 402 165 320 190 381 309 279 104 82 141 319 190 347 91 397 370 266 390 489 199 72 148 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 10051 1665.0100000000 146 10051 48 48 1664.4900000000 1665.4700000000 0.9800000000 296 2415 0.8000000000 44 60 1665.0100000000 314.2329752891 48 100 819.2916666666 False False 245 417 1671 958 661 1161 674 584 674 789 963 708 1268 798 995 1223 448 539 486 773 1122 572 1404 1449 747 584 1181 312 445 250 1399 223 1598 1124 759 877 870 653 708 628 829 1228 981 113 604 1315 938 378 10052 1680.4200000000 146 10052 62 42 1679.6100000000 1681.1600000000 1.5500000000 304 6884 1.0000000000 1 1 1680.4200000000 100.0000000000 42 100 151.7857142857 False False 390 916 322 98 139 71 88 102 76 93 77 71 104 430 93 80 111 72 105 98 144 96 86 121 141 238 74 279 88 116 94 55 64 99 110 60 116 124 476 108 80 70 10053 1699.0100000000 146 10053 31 24 1698.2500000000 1699.7000000000 1.4500000000 315 13557 1.0000000000 1 1 1699.0100000000 100.0000000000 24 100 78.5416666666 False False 139 63 82 67 83 80 80 70 98 71 79 64 59 104 76 77 83 90 66 67 57 94 74 62 10054 1707.7800000000 146 10054 54 52 1707.2800000000 1708.1200000000 0.8400000000 319 14845 1.0000000000 1 1 1707.7800000000 100.0000000000 52 100 234.3653846153 False False 167 266 236 188 276 266 286 181 283 181 156 316 123 302 316 283 191 228 314 223 186 180 192 311 207 328 259 242 164 276 287 221 134 189 300 228 169 270 281 144 178 233 312 164 191 254 311 245 270 302 131 246 10055 1720.4600000000 146 10055 27 25 1720.1100000000 1720.8600000000 0.7500000000 324 3114 2.1666666666 6 6 1720.4600000000 100.0000000000 25 100 85.2400000000 False False 76 69 58 72 67 107 75 93 93 66 77 76 173 139 97 78 124 68 70 79 68 73 85 80 68 10056 1733.8000000000 146 10056 32 27 1733.2800000000 1734.4100000000 1.1300000000 330 7930 1.0000000000 1 1 1733.8000000000 100.0000000000 27 100 81.1851851851 False False 72 147 62 62 74 68 94 63 115 85 75 65 72 87 60 74 94 96 73 73 93 77 80 89 93 77 72 10057 1744.0800000000 146 10057 54 48 1743.5900000000 1744.8200000000 1.2300000000 333 9550 1.0000000000 1 1 1744.0800000000 100.0000000000 48 100 311.3958333333 False False 653 1643 916 224 325 220 258 223 149 212 268 218 249 317 198 260 765 233 250 302 174 266 171 351 206 205 245 247 160 516 264 537 199 282 214 150 165 168 166 206 180 280 275 605 248 199 154 231 10058 1756.6200000000 146 10058 14 11 1755.9900000000 1757.3500000000 1.3600000000 337 5238 1.0000000000 1 1 1756.6200000000 100.0000000000 11 100 71.0909090909 False False 71 57 77 87 73 76 62 67 71 72 69 10059 1765.4400000000 146 10059 56 38 1764.7800000000 1766.0800000000 1.3000000000 339 6240 1.0000000000 1 2 1765.4400000000 179.2766781525 38 100 123.9473684210 False False 59 76 146 61 131 85 68 122 139 87 83 138 96 295 74 68 202 168 154 85 97 153 99 186 226 122 94 114 184 64 171 73 126 107 72 75 208 202 10060 1775.2800000000 146 10060 27 19 1774.4700000000 1775.8700000000 1.4000000000 340 12999 1.0000000000 1 1 1775.2800000000 100.0000000000 19 100 73.5263157894 False False 83 75 61 93 78 62 73 73 115 72 56 83 56 64 73 62 67 74 77 10061 1789.5900000000 146 10061 51 46 1788.9200000000 1790.1400000000 1.2200000000 345 2701 1.3333333333 2 3 1789.5900000000 105.1007253377 46 100 204.1086956521 False False 71 127 64 228 118 257 208 210 120 280 214 232 220 267 275 247 166 219 175 278 231 267 168 200 172 213 235 242 83 224 74 310 186 218 129 252 178 309 204 263 176 191 226 229 206 227 10062 1802.6200000000 146 10062 48 48 1802.1500000000 1803.8900000000 1.7400000000 347 3018 40.0000000000 1 1 1802.6200000000 100.0000000000 48 100 1132.9791666666 False False 697 1504 3456 894 1291 1246 696 793 1618 1810 939 1052 485 1103 2283 721 2191 559 562 795 2191 931 1517 1471 535 712 1296 823 929 512 803 413 1891 1192 869 719 899 548 2050 742 1320 628 840 1172 804 1581 1517 783 10063 1811.6000000000 146 10063 48 48 1811.2800000000 1812.4400000000 1.1600000000 348 244 24.7500000000 1 4 1811.6000000000 2650.8143910677 48 100 16935.5833333333 False False 15566 14930 15621 15220 15447 15397 15181 15349 19469 22829 15761 15112 15567 17644 26342 15453 15777 15072 15160 14939 24482 15258 19433 15599 15056 13867 17400 15289 16856 14783 15046 15507 22832 17284 16926 15503 17504 16068 22628 15456 21338 14627 15594 15360 15946 18647 20381 16402 10064 1815.6300000000 146 10064 29 28 1814.9100000000 1816.2600000000 1.3500000000 348 321 6.0000000000 1 1 1815.6300000000 100.0000000000 28 100 9176.2857142857 False False 11120 2199 10848 10016 11336 11454 11125 1994 10885 2293 10423 1423 9441 13926 10898 10574 13986 11061 9600 3495 11486 9706 11958 9142 8962 10147 10866 6572 10065 1826.0400000000 146 10065 7 7 1825.5000000000 1826.4300000000 0.9300000000 352 10167 1.0000000000 1 1 1826.0400000000 100.0000000000 7 100 78.5714285714 False False 77 141 69 57 57 90 59 10066 1830.2500000000 146 10066 56 34 1829.4600000000 1831.1800000000 1.7200000000 352 6060 1.0000000000 1 1 1830.2500000000 100.0000000000 34 100 116.9705882352 False False 181 90 76 116 124 118 105 92 80 147 119 144 131 209 113 143 102 83 120 135 142 69 118 125 135 56 116 137 97 109 137 78 109 121 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 10067 1839.8800000000 146 10067 49 48 1839.4200000000 1840.5600000000 1.1400000000 358 1898 0.7540983606 41 61 1839.8300000000 313.5106623831 48 100 1070.3125000000 False False 784 1654 1102 883 1150 1331 1072 981 434 948 1618 1111 1479 1214 975 1230 1062 1197 1143 855 871 1384 1311 1888 849 1026 1228 1250 953 1037 1099 573 778 911 1077 1299 1256 813 588 1142 655 1138 1470 279 1171 1570 657 879 10068 1848.4200000000 146 10068 55 47 1847.8500000000 1849.0600000000 1.2100000000 362 2218 34.0000000000 1 1 1848.4200000000 100.0000000000 47 100 230.2127659574 False False 340 819 334 123 126 146 65 156 115 289 100 89 212 275 195 132 1498 323 126 172 338 145 116 182 144 116 214 271 317 99 299 337 117 135 170 141 118 298 171 173 197 101 266 136 201 211 172 76037b46-b962-4873-a9ff-3ff75f8fc503 NA A187005 101 True False False 1 10069 1854.6800000000 146 10069 48 48 1854.2900000000 1855.1000000000 0.8100000000 365 2295 0.6666666666 13 24 1854.6800000000 309.3591159940 48 100 794.7916666666 False False 865 1858 891 892 796 754 779 969 477 503 1082 784 910 709 555 1067 769 1143 947 538 541 1103 752 896 825 829 800 870 710 840 884 840 500 812 661 867 658 780 443 924 344 887 874 760 727 729 486 520 10070 1866.2200000000 146 10070 69 42 1865.3300000000 1867.3200000000 1.9900000000 370 11264 1.0000000000 1 1 1866.2200000000 100.0000000000 42 100 107.9761904761 False False 87 105 107 61 81 140 107 144 127 133 72 138 129 139 75 100 131 118 108 75 133 108 187 111 94 107 72 85 111 122 95 115 111 83 89 55 72 130 164 156 96 62 10071 1874.8500000000 146 10071 19 17 1874.1200000000 1875.3400000000 1.2200000000 372 8006 1.0000000000 1 1 1874.8500000000 100.0000000000 17 100 191.2941176470 False False 271 357 64 86 810 304 84 103 159 196 59 111 68 95 110 104 271 10072 1877.1800000000 146 10072 44 42 1876.4900000000 1877.5500000000 1.0600000000 372 9450 1.0000000000 1 1 1877.1800000000 100.0000000000 42 100 415.5476190476 False False 858 143 432 654 152 128 525 560 340 236 254 372 341 239 476 1094 132 356 451 305 620 615 212 1376 393 900 154 151 334 250 111 377 200 283 914 351 339 389 240 358 356 482 10073 1900.1500000000 146 10073 52 38 1899.2600000000 1901.6300000000 2.3700000000 382 4887 0.6666666666 3 3 1900.8000000000 106.9178575996 38 100 70.3684210526 False False 73 97 76 54 62 67 80 61 55 75 64 59 71 73 78 76 84 57 77 101 77 64 63 74 66 93 58 64 79 64 62 72 97 61 75 52 57 56 10074 1907.6900000000 146 10074 33 28 1906.8100000000 1908.4900000000 1.6800000000 385 6812 0.7500000000 2 4 1907.9400000000 123.7816302853 28 100 126.6071428571 False False 224 498 296 71 91 55 56 96 63 97 506 63 76 77 65 74 64 115 70 256 59 73 71 77 69 159 59 65 10075 1912.6400000000 146 10075 50 41 1912.2000000000 1913.4500000000 1.2500000000 386 5309 0.3636363636 11 11 1912.5700000000 100.0000000000 41 100 127.3658536585 False False 73 115 142 124 104 145 127 141 152 81 121 111 132 198 193 135 110 130 172 147 140 105 173 129 116 118 148 135 110 97 96 91 145 196 61 132 159 114 138 96 70 10076 1916.4100000000 146 10076 7 7 1915.9800000000 1916.8800000000 0.9000000000 387 2750 4.3333333333 1 3 1916.3400000000 100.0000000000 7 100 356.8571428571 False False 403 888 107 338 415 75 272 10077 1930.1000000000 146 10077 67 40 1928.9600000000 1931.6400000000 2.6800000000 391 10468 1.0000000000 1 1 1930.1000000000 100.0000000000 40 100 86.0750000000 False False 55 96 59 64 69 106 85 95 58 100 80 66 81 77 133 101 77 76 110 74 94 91 100 86 95 100 77 108 73 72 82 83 76 81 82 118 91 111 84 77 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 10078 1939.9400000000 146 10078 48 48 1939.2500000000 1940.4500000000 1.2000000000 397 1378 0.7956204379 31 137 1939.9200000000 2892.3672198460 48 100 14490.0625000000 False False 17448 22782 13240 11750 14139 14003 19246 20927 7723 5064 16093 14045 20585 11030 4187 24332 12826 23764 23305 26873 4866 24392 8845 16524 18198 23034 9426 23088 11733 15910 11180 14994 4036 10013 12294 18863 11126 20805 3810 22488 3394 14147 15366 14074 15432 9001 3178 11944 10079 1977.0800000000 146 10079 30 26 1976.5700000000 1977.9000000000 1.3300000000 407 7211 0.5000000000 4 4 1977.2100000000 100.0000000000 26 100 72.0384615384 False False 94 80 71 60 58 88 79 68 81 64 62 76 77 66 83 55 80 84 66 83 62 61 73 66 70 66 10080 1986.7000000000 146 10080 50 47 1986.2400000000 1987.1400000000 0.9000000000 411 724 12.0000000000 1 1 1986.7000000000 100.0000000000 47 100 340.1276595744 False False 377 821 391 223 363 277 395 426 153 131 388 272 454 198 105 648 399 628 471 663 119 621 201 389 330 482 250 556 221 361 302 411 86 219 220 442 225 390 109 485 296 271 360 316 217 77 247 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 10081 1997.4100000000 146 10081 47 47 1996.8700000000 1997.8800000000 1.0100000000 413 453 0.8606557377 107 122 1997.3900000000 156.4879379172 47 100 672.2978723404 False False 1114 1586 459 521 626 807 862 266 487 962 615 624 484 617 833 1530 802 636 191 671 1097 545 880 439 653 606 1017 651 733 545 638 576 378 508 624 496 520 565 812 249 571 756 1011 632 559 454 390 10082 2044.1200000000 146 10082 57 55 2043.5700000000 2044.5400000000 0.9700000000 429 3727 3.0000000000 1 1 2044.1200000000 100.0000000000 55 100 247.0727272727 False False 236 165 236 226 235 213 216 236 219 304 261 267 219 227 227 165 255 220 254 172 272 232 230 214 233 246 236 934 252 244 186 232 197 207 212 190 246 246 241 252 227 211 294 279 219 293 290 230 217 241 255 227 237 240 274 10083 2070.7400000000 146 10083 54 48 2070.1700000000 2071.4100000000 1.2400000000 438 2837 7.5000000000 1 2 2070.7100000000 105.4756459992 48 100 183.7916666666 False False 192 293 232 201 196 185 197 207 144 180 165 183 164 198 148 217 206 210 198 247 131 236 190 252 190 173 193 226 214 141 162 178 124 161 199 189 141 177 121 213 74 196 219 162 132 159 128 178 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 10084 2078.5500000000 146 10084 48 48 2077.9400000000 2078.9100000000 0.9700000000 441 3994 0.8066298342 104 181 2078.5000000000 501.7958145946 48 100 1890.5208333333 False False 1158 2128 963 1874 1836 1893 2302 2304 1717 1678 1921 1953 2540 2037 1397 2851 986 2515 2360 2507 1551 2550 1849 2188 2613 2148 1786 2577 1850 1318 1874 915 1462 1755 2110 2350 2056 1961 1411 2398 1090 1903 2001 904 1894 2003 1132 2176 10085 2089.9600000000 146 10085 63 44 2089.0600000000 2090.8400000000 1.7800000000 445 895 3.0000000000 1 1 2089.9600000000 100.0000000000 44 100 90.3863636363 False False 139 220 67 128 68 94 102 99 66 63 98 85 90 98 105 91 184 107 112 70 90 85 79 85 81 95 66 73 86 81 68 74 89 84 69 67 92 55 64 124 59 78 76 71 10086 2096.4300000000 146 10086 67 47 2095.5100000000 2097.5800000000 2.0700000000 446 12533 1.0000000000 1 1 2096.4300000000 100.0000000000 47 100 108.7021276595 False False 135 184 144 99 137 80 95 124 74 94 101 108 111 131 60 144 128 126 111 111 123 145 134 129 105 123 101 113 108 116 72 126 101 92 117 106 100 78 77 119 101 99 131 59 81 63 93 10087 2114.4500000000 146 10087 63 34 2113.3900000000 2115.7800000000 2.3900000000 451 9351 1.0000000000 1 1 2114.4500000000 100.0000000000 34 100 89.7647058823 False False 87 115 100 72 60 95 108 103 91 113 106 75 62 91 87 62 105 99 96 110 99 58 88 85 71 71 112 99 114 85 73 97 59 104 10088 2130.2300000000 146 10088 59 47 2129.4700000000 2130.8000000000 1.3300000000 456 4818 1.0000000000 1 1 2130.2300000000 100.0000000000 47 100 96.9361702127 False False 127 101 106 91 109 92 91 89 101 99 89 112 99 80 112 99 101 138 132 102 107 98 91 87 79 118 86 99 74 86 105 71 81 82 74 85 142 101 116 70 98 80 81 110 99 86 80 10089 2136.7300000000 146 10089 48 48 2136.1800000000 2137.1500000000 0.9700000000 457 1624 0.9180327868 59 61 2136.8000000000 108.6468333186 48 100 5113.4166666666 False False 5577 3273 5501 5420 5278 5233 5345 5347 4938 4886 5656 5154 5151 5028 5378 4794 5326 5778 5221 4267 5368 4911 5119 4786 5148 4757 5125 5308 5307 4440 5132 5523 4739 5488 5506 5318 5464 5118 5255 4656 3835 5194 4711 4822 5890 5465 5304 5204 52da2f72-199e-4cd2-b190-f9f74f93e5bd NA A216006 101 True False False 1 10090 2151.9000000000 146 10090 63 48 2151.1100000000 2152.4600000000 1.3500000000 462 4449 0.6666666666 9 9 2151.5800000000 100.0000000000 48 100 241.7083333333 False False 165 440 302 246 245 224 247 241 192 241 244 247 279 208 173 326 272 350 311 379 166 310 230 312 220 284 193 357 216 175 229 228 171 226 228 237 227 214 181 234 125 229 238 208 237 252 132 211 10091 2200.0000000000 146 10091 49 42 2198.8900000000 2200.9800000000 2.0900000000 475 14165 1.0000000000 1 1 2200.0000000000 100.0000000000 42 100 82.2380952380 False False 82 73 105 58 60 81 95 64 89 92 57 100 92 82 84 73 60 79 106 89 73 100 94 105 72 104 83 71 90 94 68 66 95 83 90 58 59 78 78 95 65 112 10092 2240.4200000000 146 10092 8 7 2240.2100000000 2240.8100000000 0.6000000000 483 3268 1.2500000000 6 8 2240.8200000000 143.3905488906 7 100 464.5714285714 False False 391 507 421 483 552 481 417 10093 2242.5200000000 146 10093 47 46 2241.5300000000 2243.3000000000 1.7700000000 483 11852 1.0000000000 1 1 2242.5200000000 100.0000000000 46 100 768.5000000000 False False 635 844 806 734 778 638 777 796 930 829 682 832 809 852 902 860 1033 830 829 1019 1092 719 684 749 832 689 904 670 592 565 656 708 811 835 551 663 789 776 675 681 726 528 940 775 686 640 10094 2248.1600000000 146 10094 41 39 2247.5300000000 2248.7400000000 1.2100000000 485 8610 1.0000000000 1 1 2248.1600000000 100.0000000000 39 100 130.7179487179 False False 104 114 150 83 148 68 154 92 117 91 166 164 73 179 211 160 117 138 87 116 65 209 90 230 102 168 142 241 90 87 101 57 280 141 63 77 215 120 88 10095 2278.2000000000 146 10095 49 49 2277.3800000000 2278.5900000000 1.2100000000 492 1508 93.0000000000 1 1 2278.2000000000 100.0000000000 49 100 2581.3673469387 False False 2030 2389 2555 2678 2477 2545 2837 2896 2405 2568 3164 2842 2745 2633 2357 3002 2674 3141 2617 2636 2504 2881 2851 3177 2723 3133 3060 3304 2629 2060 2626 2258 2086 2725 2763 2985 2625 2767 2235 2504 1601 76 2510 2598 2055 2737 2936 2150 2737 10096 2283.7000000000 146 10096 47 46 2282.8600000000 2284.4200000000 1.5600000000 493 5950 1.0000000000 1 1 2283.7000000000 100.0000000000 46 100 224.1086956521 False False 268 380 197 104 243 277 249 194 202 267 220 276 182 251 311 253 296 207 350 207 216 248 241 193 214 202 238 176 116 253 221 151 186 211 267 276 233 186 289 136 155 131 214 230 188 204 10097 2293.5200000000 146 10097 53 48 2292.5700000000 2294.0000000000 1.4300000000 499 3891 2.5000000000 2 4 2293.5600000000 108.3427483019 48 100 188.2500000000 False False 155 353 169 188 210 173 217 184 161 161 207 209 210 202 121 243 193 186 231 258 126 190 208 252 159 207 163 243 183 99 194 168 144 185 209 200 204 201 162 257 78 201 191 120 171 199 118 173 10098 2326.4900000000 146 10098 24 19 2325.4800000000 2327.1100000000 1.6300000000 505 12 0.5625000000 3 16 2326.5000000000 159.9425318488 19 100 131.6315789473 False False 96 118 71 219 151 83 257 166 114 143 75 180 106 106 227 64 91 64 170 10099 2335.4400000000 146 10099 26 22 2334.3800000000 2336.0400000000 1.6600000000 507 14812 1.0000000000 1 1 2335.4400000000 100.0000000000 22 100 73.6818181818 False False 83 104 85 63 68 65 63 101 77 110 62 66 57 70 99 59 66 66 71 62 61 63 10100 2351.8600000000 146 10100 45 43 2351.2500000000 2352.5900000000 1.3400000000 514 3686 6.0000000000 1 1 2351.8600000000 100.0000000000 43 100 109.3953488372 False False 179 294 313 75 117 82 104 84 67 121 65 97 79 66 86 287 111 89 93 71 108 139 92 68 102 59 151 77 150 59 56 69 92 76 102 78 76 118 78 185 136 72 81 10101 2450.4000000000 146 10101 12 12 2449.6500000000 2451.0600000000 1.4100000000 537 2378 1.3333333333 1 3 2450.4000000000 110.4705748166 12 100 86.7500000000 False False 104 63 111 59 95 67 65 134 76 84 85 98 10102 2547.9600000000 146 10102 34 24 2546.6700000000 2549.2100000000 2.5400000000 555 9332 1.0000000000 1 1 2547.9600000000 100.0000000000 24 100 78.2500000000 False False 86 77 76 91 59 97 78 74 89 61 80 93 66 82 73 72 93 63 101 72 62 62 73 98 10103 2577.3400000000 146 10103 23 17 2576.7100000000 2578.3900000000 1.6800000000 561 2110 2.0000000000 1 1 2577.3400000000 100.0000000000 17 100 74.3529411764 False False 82 64 60 98 58 81 78 74 55 88 56 123 62 69 79 73 64 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 10104 2616.7000000000 146 10104 47 47 2616.0500000000 2617.0900000000 1.0400000000 569 1103 0.9310344827 76 87 2616.6300000000 257.1658257970 47 100 1909.8297872340 False False 1926 1591 1847 1714 1837 1818 1684 1791 2017 2155 1763 1816 1829 1939 2332 1735 1749 1783 1738 1820 2294 1834 2226 1703 1638 1708 2182 1868 2231 1726 1921 1991 2308 2153 1655 1727 1819 1772 2376 1673 1717 2038 1813 2120 2117 2465 1803 10105 2619.4700000000 146 10105 11 10 2618.9900000000 2619.8500000000 0.8600000000 569 1160 1.2000000000 5 5 2619.9400000000 100.0000000000 10 100 1330.9000000000 False False 635 1556 765 1882 1416 1818 1442 544 1038 2213 10106 2621.6200000000 146 10106 18 18 2621.3400000000 2622.6600000000 1.3200000000 569 1195 4.0000000000 1 1 2621.6200000000 100.0000000000 18 100 1126.8888888888 False False 1207 1036 1094 1494 1301 83 1409 1296 1591 1346 1056 217 1479 1200 1381 1022 1050 1022 10107 2648.6800000000 146 10107 24 21 2647.6100000000 2649.6400000000 2.0300000000 578 10449 1.0000000000 1 1 2648.6800000000 100.0000000000 21 100 75.0952380952 False False 63 76 90 75 68 84 87 70 74 99 83 73 59 54 54 84 87 61 65 80 91 10108 2694.4800000000 146 10108 15 12 2693.9300000000 2695.5400000000 1.6100000000 591 10255 0.6666666666 2 3 2694.2800000000 101.1461162042 12 100 73.4166666666 False False 75 85 72 57 71 65 89 80 64 78 65 80 10109 2697.7000000000 146 10109 24 20 2697.1300000000 2698.3300000000 1.2000000000 593 7950 1.0000000000 1 1 2697.7000000000 100.0000000000 20 100 92.8000000000 False False 69 67 105 84 101 114 114 115 115 81 86 65 120 136 93 72 61 96 87 75 10110 2731.1400000000 146 10110 46 38 2730.5000000000 2731.9600000000 1.4600000000 600 2485 2.0000000000 1 1 2731.1400000000 100.0000000000 38 100 116.0526315789 False False 121 219 144 89 84 75 131 144 97 98 156 73 191 144 145 182 155 190 63 110 134 68 75 92 70 101 149 77 62 108 65 124 147 80 176 107 91 73 10111 2737.8500000000 146 10111 11 7 2737.4700000000 2738.3000000000 0.8300000000 601 5518 1.0000000000 1 1 2737.8500000000 100.0000000000 7 100 69.1428571428 False False 63 73 61 67 75 70 75 10112 2786.3300000000 146 10112 11 10 2785.5300000000 2786.9600000000 1.4300000000 615 6986 1.0000000000 1 1 2786.3300000000 100.0000000000 10 100 72.8000000000 False False 57 54 85 60 63 65 106 82 68 88 10113 2798.8400000000 146 10113 55 55 2798.3900000000 2799.3700000000 0.9800000000 617 431 5.5000000000 2 2 2798.8400000000 100.0000000000 55 100 792.9636363636 False False 629 472 858 693 713 691 585 204 931 1018 752 729 345 1486 137 1013 1187 439 1521 463 829 1146 748 855 1074 913 1163 747 1350 542 296 873 1075 755 243 1145 946 1092 660 517 891 908 1263 778 629 1132 759 135 571 672 273 1332 1209 909 317 10114 2816.6900000000 146 10114 9 8 2816.4500000000 2816.9100000000 0.4600000000 620 14934 1.0000000000 1 1 2816.6900000000 100.0000000000 8 100 78.6250000000 False False 88 68 67 76 62 91 70 107 10115 2817.8500000000 146 10115 9 9 2817.5400000000 2818.2000000000 0.6600000000 620 11116 1.0000000000 1 1 2817.8500000000 100.0000000000 9 100 76.5555555555 False False 81 81 61 74 70 91 66 61 104 10116 956.3600000000 150 10116 32 30 955.3900000000 957.1100000000 1.7200000000 1 4809 0.8125000000 4 16 956.3600000000 3308.3491686151 30 100 9100.0333333333 False False 11434 1765 12313 3362 124 10442 12158 11570 5621 8853 11427 12145 13523 7990 10248 12652 9777 10612 12110 11994 4677 2002 11877 10781 11552 8806 122 11391 8916 12757 10117 958.3500000000 150 10117 19 19 957.5300000000 958.6200000000 1.0900000000 3 5811 0.8571428571 4 14 958.3600000000 3379.3224204229 19 100 7698.5789473684 False False 11556 418 4927 10845 1318 12415 12930 9383 10918 2975 12179 9267 3355 11561 12603 11112 5150 450 2911 10118 988.3700000000 150 10118 27 24 987.9100000000 988.7400000000 0.8300000000 11 10235 1.0000000000 1 1 988.3700000000 100.0000000000 24 100 86.8333333333 False False 83 115 120 70 53 60 101 87 67 113 95 93 122 118 60 89 84 72 63 89 81 93 88 68 10119 1017.3600000000 150 10119 11 11 1016.9800000000 1017.7600000000 0.7800000000 24 5984 1.0000000000 2 2 1017.3800000000 100.0000000000 11 100 75.1818181818 False False 79 89 61 108 71 87 62 98 52 62 58 10120 1025.0200000000 150 10120 44 39 1024.2100000000 1025.6300000000 1.4200000000 27 7366 1.0000000000 1 1 1025.0200000000 100.0000000000 39 100 82.4871794871 False False 63 60 69 95 81 89 114 83 91 76 65 81 83 57 107 74 92 66 100 126 58 93 94 59 82 95 60 119 75 70 81 80 100 76 107 59 78 70 89 10121 1031.4400000000 150 10121 49 42 1030.8700000000 1032.3000000000 1.4300000000 29 8825 1.0000000000 1 2 1031.4500000000 108.5510002589 42 100 118.0000000000 False False 95 173 151 137 77 61 118 137 128 139 53 150 149 91 112 128 74 163 113 161 105 123 160 132 152 106 85 76 64 74 144 111 146 115 113 131 109 109 134 165 104 88 10122 1044.7300000000 150 10122 15 13 1044.1000000000 1045.1000000000 1.0000000000 33 8062 0.5000000000 4 4 1044.8700000000 100.0000000000 13 100 70.3076923076 False False 74 70 85 72 80 92 64 71 52 72 64 59 59 10123 1063.8800000000 150 10123 8 8 1063.3900000000 1064.1500000000 0.7600000000 40 11736 1.0000000000 1 1 1063.8800000000 100.0000000000 8 100 71.3750000000 False False 69 91 72 81 65 55 67 71 10124 1084.7300000000 150 10124 52 52 1084.1100000000 1086.0100000000 1.9000000000 48 3141 2.0000000000 1 1 1084.7300000000 100.0000000000 52 100 426.2500000000 False False 422 240 772 333 311 718 590 276 348 297 638 313 250 645 442 758 300 287 566 349 312 315 497 313 307 343 383 339 631 315 318 318 385 680 737 723 310 288 324 344 394 288 296 680 475 492 504 395 371 364 235 634 10125 1088.3900000000 150 10125 38 38 1087.5800000000 1089.7000000000 2.1200000000 48 4678 3.0000000000 1 2 1088.3300000000 103.0987793786 38 100 194.7894736842 False False 135 207 229 289 227 266 64 201 238 67 108 240 308 86 181 211 236 212 215 162 193 233 163 204 233 239 173 243 183 185 202 261 169 115 169 186 136 233 10126 1104.0600000000 150 10126 14 13 1103.6700000000 1104.5800000000 0.9100000000 56 4486 0.6250000000 6 8 1104.1400000000 128.5920992178 13 100 90.6923076923 False False 55 152 61 127 141 138 72 55 74 54 120 65 65 10127 1131.1400000000 150 10127 50 50 1130.1800000000 1132.0600000000 1.8800000000 70 1864 2.8333333333 5 6 1131.1800000000 112.4965879374 50 100 827.0000000000 False False 101 1529 166 255 1960 1055 822 111 822 3775 724 616 1352 671 949 2048 406 340 1498 306 178 90 320 513 294 159 2150 317 452 500 1254 2207 355 921 266 124 359 478 464 72 1594 856 1071 1286 2273 278 486 565 204 1758 467d3257-37e0-4666-b266-cf679bc6ce5a 3-Hydroxypyridine Alcohol (N-heterocycle) M000419 101 C5H5NO InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H 109-00-2 ChEBI:503883 e5053831-f47e-4dfc-8549-b5624e8cbfee Pyridine, 3-hydroxy- (1TMS) A114003 101 C8H13NOSi 41571-88-4 True False False 1 10128 1140.4800000000 150 10128 54 54 1139.8500000000 1141.4700000000 1.6200000000 71 3032 1.0000000000 4 4 1140.5000000000 100.0000000000 54 100 445.7592592592 False False 472 341 575 489 489 425 102 361 221 335 632 158 604 265 550 480 527 623 437 357 483 422 511 293 604 631 584 495 428 496 524 506 527 488 458 509 486 276 495 553 464 441 458 556 203 409 134 387 531 355 487 599 400 435 10129 1145.7600000000 150 10129 49 47 1145.3200000000 1146.2900000000 0.9700000000 72 4660 7.0000000000 1 1 1145.7600000000 100.0000000000 47 100 139.2340425531 False False 90 123 157 134 145 146 157 87 169 147 114 135 130 194 168 94 177 132 107 175 159 170 137 159 170 165 139 135 90 152 89 139 136 174 110 143 145 186 156 161 123 107 66 128 141 137 146 10130 1178.2500000000 150 10130 9 9 1177.9700000000 1178.6600000000 0.6900000000 86 3775 0.6666666666 3 3 1178.4000000000 100.0000000000 9 100 70.1111111111 False False 60 68 69 119 65 55 82 55 58 10131 1182.1100000000 150 10131 15 14 1181.8800000000 1182.3600000000 0.4800000000 88 12383 1.0000000000 1 1 1182.1100000000 100.0000000000 14 100 69.4285714285 False False 74 63 66 62 60 66 85 88 66 63 67 54 66 92 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 10132 1196.7100000000 150 10132 41 41 1196.2600000000 1197.4000000000 1.1400000000 91 3758 0.6923076923 12 26 1196.7900000000 647.1347583619 41 100 1659.1219512195 False False 859 668 1541 621 668 1990 3349 423 940 840 2403 7621 928 996 601 947 2905 782 1965 707 674 874 2551 980 1611 829 3027 5098 1822 659 1422 646 3641 696 1849 463 638 1259 2474 3991 1066 10133 1204.5200000000 150 10133 68 55 1204.0400000000 1205.2200000000 1.1800000000 95 10287 1.0000000000 1 1 1204.5200000000 100.0000000000 55 100 201.1818181818 False False 239 172 198 258 109 213 286 114 195 118 173 179 130 231 206 266 292 111 72 327 252 238 207 134 195 268 273 260 216 128 191 250 283 226 140 305 353 205 148 164 301 156 252 99 188 187 158 145 175 280 164 172 180 88 195 10134 1235.9900000000 150 10134 55 55 1235.3700000000 1236.8000000000 1.4300000000 108 6027 1.0000000000 1 1 1235.9900000000 100.0000000000 55 100 266.5090909090 False False 303 250 230 285 262 249 241 222 283 333 269 242 207 293 266 316 254 289 329 190 281 238 326 251 306 315 284 317 286 235 235 293 296 282 255 258 220 296 288 251 290 259 306 267 309 297 265 219 191 182 228 249 285 271 214 10135 1253.0300000000 150 10135 47 47 1252.1700000000 1253.5300000000 1.3600000000 114 4352 0.9122807017 48 57 1253.0500000000 244.5239547404 47 100 581.6808510638 False False 484 340 796 612 537 540 814 449 271 662 725 499 558 403 609 644 927 672 825 281 866 527 669 791 684 627 886 557 418 755 515 204 777 551 829 651 703 248 894 226 457 421 445 699 618 295 378 10136 1259.6900000000 150 10136 55 55 1259.0000000000 1260.2700000000 1.2700000000 118 7113 1.5000000000 2 2 1259.7200000000 100.0000000000 55 100 470.0545454545 False False 428 464 736 439 414 489 536 343 467 412 577 413 338 438 391 467 528 375 463 482 436 436 452 336 883 438 445 574 558 448 493 393 586 433 443 557 630 524 539 375 430 489 576 375 471 348 399 303 472 551 422 464 460 421 493 10137 1289.8400000000 150 10137 44 38 1289.4000000000 1290.6200000000 1.2200000000 128 7969 0.5000000000 2 4 1289.9000000000 127.5320144130 38 100 84.7368421052 False False 69 165 64 77 73 58 73 56 86 65 74 108 99 63 95 110 100 100 76 77 66 80 82 131 81 78 67 55 94 106 74 85 72 67 117 86 100 91 10138 1296.3400000000 150 10138 34 27 1295.9100000000 1296.7400000000 0.8300000000 130 2032 4.0000000000 1 1 1296.3400000000 100.0000000000 27 100 400.7037037037 False False 127 1331 221 746 117 77 106 1347 1474 171 241 123 602 136 96 516 132 112 195 500 112 197 126 983 826 110 95 10139 1299.3400000000 150 10139 34 29 1298.6900000000 1299.7500000000 1.0600000000 131 7668 1.0000000000 1 1 1299.3400000000 100.0000000000 29 100 148.6896551724 False False 156 110 236 132 110 149 263 250 101 218 130 95 179 80 109 70 198 106 142 102 168 70 209 79 161 194 227 210 58 10140 1302.2400000000 150 10140 16 15 1301.7200000000 1302.6800000000 0.9600000000 132 8961 1.0000000000 1 1 1302.2400000000 100.0000000000 15 100 120.2000000000 False False 121 82 103 83 85 73 105 58 76 80 63 144 61 65 604 37e8fffb-70da-4399-b724-476bd8715ef0 Succinic acid Acid (Dicarboxylic) M000074 101 C4H6O4 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) 110-15-6 ChEBI:15741 C00042 succinate 1f4c55c2-6f41-4b79-b994-aacdf9d87c19 Succinic acid (2TMS) A134001 101 C10H22O4Si2 40309-57-7 True False False 1 10141 1309.1200000000 150 10141 48 48 1308.7900000000 1309.6100000000 0.8200000000 136 1808 0.7500000000 17 24 1309.2200000000 183.9842483524 48 100 524.1666666666 False False 426 752 486 409 430 483 393 440 541 1103 349 507 323 532 906 380 693 463 372 464 1246 427 601 595 301 363 527 492 437 280 377 318 927 519 482 330 451 311 1144 398 734 349 383 491 414 445 858 508 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 10142 1319.1600000000 150 10142 49 48 1318.7000000000 1319.6800000000 0.9800000000 140 3075 0.9473684210 41 57 1319.2300000000 399.7156368928 48 100 770.3333333333 False False 162 445 179 873 564 644 1004 677 726 744 740 767 1024 588 976 976 297 845 847 962 1109 836 741 1099 817 698 755 1175 812 470 823 196 1208 407 1022 871 966 651 1108 785 818 974 759 377 667 958 1006 828 10143 1337.3400000000 150 10143 33 28 1336.8000000000 1337.8700000000 1.0700000000 147 13302 1.0000000000 1 1 1337.3400000000 100.0000000000 28 100 72.0714285714 False False 59 61 76 81 56 57 72 56 83 58 80 100 80 67 62 75 63 76 78 57 101 89 85 71 64 58 98 55 10144 1344.8600000000 150 10144 55 48 1344.1600000000 1345.2400000000 1.0800000000 153 3509 0.7500000000 2 4 1344.9500000000 289.2100024068 48 100 148.5625000000 False False 80 100 64 195 148 152 163 140 120 274 126 170 106 193 246 151 58 121 104 145 292 168 176 129 138 140 176 96 164 80 150 86 225 124 166 150 137 94 280 155 248 111 112 69 88 156 239 126 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 10145 1350.0000000000 150 10145 47 45 1349.5200000000 1350.2500000000 0.7300000000 154 4216 0.8627450980 50 51 1350.0200000000 124.7075114277 45 100 323.8888888888 False False 159 268 508 136 169 475 688 231 216 507 297 1295 104 66 1245 153 225 281 552 62 203 160 273 198 447 170 171 111 201 457 248 343 196 123 223 172 464 190 82 881 833 188 227 182 195 10146 1368.3800000000 150 10146 27 20 1367.8600000000 1369.0900000000 1.2300000000 161 3036 1.0000000000 2 2 1368.3400000000 109.2883648898 20 100 84.6500000000 False False 107 201 97 64 69 82 68 88 93 85 56 66 75 68 51 81 81 80 60 121 10147 1374.2300000000 150 10147 35 20 1373.2100000000 1375.4400000000 2.2300000000 163 4120 0.1250000000 21 24 1375.2600000000 194.5472462493 20 100 88.8500000000 False False 72 71 91 96 169 60 159 77 64 73 53 74 72 76 66 74 105 73 155 97 10148 1390.2000000000 150 10148 33 31 1389.5200000000 1390.6700000000 1.1500000000 171 9716 1.0000000000 1 1 1390.2000000000 100.0000000000 31 100 84.7741935483 False False 128 56 77 73 59 129 67 65 148 66 76 79 119 107 111 101 59 55 65 85 65 123 83 73 53 69 94 79 74 112 78 10149 1405.7000000000 150 10149 51 48 1405.1900000000 1406.2000000000 1.0100000000 180 4952 2.0000000000 1 1 1405.7000000000 100.0000000000 48 100 139.8333333333 False False 95 169 111 112 130 110 171 191 84 84 196 106 173 67 67 234 159 197 207 144 101 276 114 166 172 201 115 252 153 169 109 118 65 63 125 140 109 137 72 234 81 150 152 83 161 109 156 122 10150 1411.0900000000 150 10150 57 47 1410.4000000000 1411.5900000000 1.1900000000 182 6184 1.0000000000 2 2 1411.2000000000 100.0000000000 47 100 110.9574468085 False False 71 115 125 122 81 101 104 60 129 164 136 96 91 125 149 141 76 103 83 253 149 204 137 93 69 103 170 87 95 75 87 77 131 129 77 72 87 105 112 104 105 73 111 89 126 115 108 10151 1420.9100000000 150 10151 31 27 1420.4800000000 1421.4000000000 0.9200000000 188 13900 1.0000000000 1 1 1420.9100000000 100.0000000000 27 100 124.9259259259 False False 115 56 74 80 110 199 76 155 201 75 269 100 157 66 107 115 107 95 104 133 96 209 105 139 127 246 57 10152 1447.1100000000 150 10152 18 18 1446.6900000000 1447.4500000000 0.7600000000 198 15061 1.0000000000 1 1 1447.1100000000 100.0000000000 18 100 69.0555555555 False False 81 62 62 61 84 57 83 61 87 80 55 71 82 64 56 54 81 62 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 10153 1462.9200000000 150 10153 48 48 1462.6400000000 1463.2600000000 0.6200000000 206 1008 0.8933333333 25 75 1462.9400000000 2650.3996262890 48 100 7346.5208333333 False False 4536 9274 7987 6289 8710 7732 7840 9137 5825 9205 9389 6231 6945 6414 7028 13545 6145 7984 9563 12734 8089 13895 7039 6125 6010 10364 7165 5740 5828 5151 5968 3326 6308 5249 5440 7044 6549 6618 6966 10513 5022 6961 8326 4119 9306 5705 5223 6071 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 10154 1475.7000000000 150 10154 50 49 1475.2800000000 1476.3800000000 1.1000000000 211 619 0.8965517241 42 87 1475.7400000000 742.8282142747 49 100 3379.8163265306 False False 1046 2213 1658 2581 2917 2769 1620 1573 3093 10622 2343 84 1868 2039 4398 11624 2764 1356 2199 1426 2179 11889 2013 4813 3188 1890 1943 4249 1849 2562 831 2768 665 9556 4448 2860 1895 2559 1305 9790 2017 7014 2138 2624 1429 2150 3521 8867 2406 10155 1507.9800000000 150 10155 28 25 1507.3100000000 1508.3400000000 1.0300000000 226 3612 2.0000000000 3 3 1507.9800000000 100.0000000000 25 100 148.9200000000 False False 134 116 120 170 67 72 143 195 306 63 134 77 93 96 113 552 109 113 94 79 113 283 234 157 90 10156 1522.8600000000 150 10156 62 48 1522.2000000000 1523.7500000000 1.5500000000 232 2554 1.0000000000 1 1 1522.8600000000 100.0000000000 48 100 177.8958333333 False False 101 233 242 167 141 214 91 145 94 181 159 144 95 192 321 149 292 340 132 230 183 127 171 297 171 163 171 172 116 165 192 83 282 229 172 149 203 153 155 119 173 155 89 79 176 271 269 191 10157 1527.2600000000 150 10157 50 43 1526.1400000000 1528.0800000000 1.9400000000 234 4175 2.0000000000 1 1 1527.2600000000 100.0000000000 43 100 226.9302325581 False False 121 143 341 245 152 92 92 287 421 192 225 70 375 440 106 201 71 374 269 334 120 237 82 287 344 92 250 78 130 298 387 227 307 158 416 308 212 102 152 192 256 434 138 10158 1543.1200000000 150 10158 50 49 1542.7500000000 1543.5400000000 0.7900000000 244 4992 8.7500000000 4 4 1543.1600000000 100.0000000000 49 100 234.1020408163 False False 246 377 226 192 254 237 202 277 82 199 269 216 245 135 241 315 220 405 255 185 227 399 218 214 269 153 169 320 228 186 183 161 150 329 218 144 183 218 217 516 268 244 202 173 231 182 199 284 208 10159 1552.6200000000 150 10159 53 45 1551.8300000000 1553.5600000000 1.7300000000 248 3965 0.2727272727 5 11 1552.6700000000 198.7376679320 45 100 112.0666666666 False False 148 238 130 100 99 97 135 121 85 106 119 115 70 83 122 200 136 146 134 105 125 89 163 94 108 65 123 76 133 94 108 85 93 128 87 107 69 108 62 128 140 101 110 79 79 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 10160 1570.4200000000 150 10160 48 48 1570.1100000000 1570.7700000000 0.6600000000 256 57 0.8070175438 28 57 1570.4800000000 554.8854280164 48 100 1378.1666666666 False False 691 1407 1022 991 943 1294 1532 1760 980 947 1127 1074 1829 1185 1298 2886 843 3195 2332 1617 1562 2371 895 948 1649 1793 1136 3114 1436 1127 1188 965 1209 1004 1281 1566 1277 1433 1091 1819 961 1253 1406 543 983 1249 928 1012 10161 1583.3700000000 150 10161 25 24 1582.7300000000 1583.7100000000 0.9800000000 262 2558 1.1428571428 3 7 1583.4700000000 262.6777768909 24 100 241.0416666666 False False 233 444 166 345 278 94 271 324 340 285 315 377 54 244 95 338 54 97 171 86 429 216 391 138 10162 1599.2900000000 150 10162 35 29 1598.5800000000 1600.1600000000 1.5800000000 272 8390 1.0000000000 1 1 1599.2900000000 100.0000000000 29 100 73.7931034482 False False 76 79 97 65 77 80 59 60 76 67 62 67 78 82 99 65 65 64 90 71 109 64 86 76 67 62 67 69 61 10163 1606.6800000000 150 10163 69 54 1605.7000000000 1607.3600000000 1.6600000000 273 9668 1.0000000000 1 1 1606.6800000000 100.0000000000 54 100 120.4444444444 False False 171 76 240 134 109 161 106 60 140 146 86 104 81 153 88 110 136 93 215 85 81 154 128 67 119 130 153 170 144 103 61 155 134 87 69 156 138 165 147 53 130 159 155 74 142 78 145 86 55 103 136 167 98 68 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 10164 1612.2400000000 150 10164 48 48 1611.9000000000 1612.6300000000 0.7300000000 276 342 0.8461538461 42 52 1612.2600000000 225.5502853227 48 100 593.8750000000 False False 133 368 707 520 288 781 844 612 450 463 744 660 1315 416 413 1297 413 310 251 760 884 357 731 660 382 592 751 363 287 160 752 214 1849 734 362 581 528 544 306 363 697 1168 1041 161 487 904 416 487 10165 1620.1200000000 150 10165 7 7 1619.9100000000 1620.5100000000 0.6000000000 278 1841 0.3636363636 11 11 1620.3400000000 100.0000000000 7 100 70.8571428571 False False 68 61 70 101 56 65 75 10166 1631.5500000000 150 10166 45 41 1631.1800000000 1632.3700000000 1.1900000000 284 3066 1.5000000000 2 2 1631.5500000000 100.0000000000 41 100 175.9756097560 False False 69 215 157 161 159 330 65 209 265 274 69 186 93 95 239 222 159 53 168 142 128 168 179 152 81 68 275 192 148 80 194 80 72 232 209 358 434 200 216 143 276 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 10167 1644.8500000000 150 10167 49 48 1644.4600000000 1645.3100000000 0.8500000000 289 827 0.7111111111 30 45 1644.8600000000 180.8892207968 48 100 603.0000000000 False False 811 1004 601 406 818 648 963 521 361 279 607 664 694 348 180 790 942 901 851 1178 303 667 358 674 544 910 326 702 430 768 763 658 234 195 325 759 414 908 218 751 103 834 694 725 1066 453 211 384 10168 1665.0100000000 150 10168 47 47 1664.6700000000 1665.5900000000 0.9200000000 296 2422 5.7500000000 4 8 1665.0200000000 126.7464457201 47 100 329.2553191489 False False 85 148 640 389 246 473 280 251 262 329 345 277 474 310 428 483 153 225 156 314 456 216 579 568 277 263 480 143 157 81 553 87 662 439 279 286 313 299 254 243 363 473 332 277 533 415 179 10169 1681.3100000000 150 10169 46 35 1680.7100000000 1681.9400000000 1.2300000000 304 1776 5.0000000000 1 1 1681.3100000000 100.0000000000 35 100 79.2857142857 False False 155 81 77 89 63 88 67 60 66 109 83 65 80 103 96 68 81 76 60 60 71 66 69 83 97 64 93 92 85 83 71 61 72 63 78 10170 1702.2200000000 150 10170 22 22 1701.8100000000 1702.7500000000 0.9400000000 316 3583 0.6666666666 2 3 1702.2700000000 168.0264145796 22 100 107.2272727272 False False 118 148 104 68 106 59 92 71 124 137 164 115 171 132 59 77 66 127 107 88 158 68 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 10171 1707.7200000000 150 10171 53 53 1707.4500000000 1707.9700000000 0.5200000000 319 3473 0.9818181818 39 55 1707.7700000000 332.2338809207 53 100 862.4150943396 False True 951 990 888 895 842 909 876 561 941 607 772 915 425 994 974 917 906 900 906 694 921 921 879 551 963 968 988 902 801 836 903 937 929 905 917 940 911 758 890 909 900 762 922 934 598 758 994 912 815 890 1002 846 783 10172 1720.2600000000 150 10172 8 7 1719.7000000000 1720.5600000000 0.8600000000 324 3135 1.0000000000 2 2 1720.3400000000 100.0000000000 7 100 69.8571428571 False False 65 53 83 78 65 83 62 10173 1725.2200000000 150 10173 54 42 1724.6300000000 1725.5900000000 0.9600000000 327 1321 0.1612903225 10 31 1725.2700000000 206.3106750353 42 100 111.0714285714 False False 131 278 171 81 103 76 98 113 70 124 96 93 74 84 186 152 181 102 91 188 66 127 117 153 83 174 75 122 86 119 75 64 95 116 63 96 92 111 95 83 93 68 10174 1737.2000000000 150 10174 60 47 1736.3800000000 1737.7700000000 1.3900000000 331 2609 2.0000000000 1 1 1737.2000000000 100.0000000000 47 100 104.7021276595 False False 97 230 155 96 117 80 92 99 92 112 108 99 116 85 162 125 132 123 90 114 108 121 112 106 95 127 112 74 96 89 100 105 88 81 84 92 73 99 90 95 84 100 123 103 97 59 84 10175 1745.4800000000 150 10175 58 41 1744.9300000000 1746.4600000000 1.5300000000 333 2239 0.5000000000 3 4 1745.4200000000 106.9448034791 41 100 94.9512195121 False False 88 56 105 71 84 133 93 146 73 117 119 88 91 96 86 117 94 144 65 83 130 83 77 92 125 81 90 117 79 133 81 74 123 80 100 65 71 99 91 84 69 10176 1752.6600000000 150 10176 48 42 1752.0600000000 1753.4800000000 1.4200000000 335 12154 1.0000000000 2 2 1752.7100000000 100.0000000000 42 100 85.6666666666 False False 121 244 106 69 80 94 54 92 79 70 60 76 61 74 68 176 71 210 55 60 74 69 73 80 86 68 57 111 70 120 74 57 61 82 75 79 63 78 77 104 61 59 10177 1756.6900000000 150 10177 10 10 1756.0900000000 1757.2300000000 1.1400000000 337 8216 1.0000000000 1 1 1756.6900000000 100.0000000000 10 100 67.6000000000 False False 79 58 55 64 69 83 60 60 82 66 10178 1765.3000000000 150 10178 29 22 1764.6100000000 1766.2100000000 1.6000000000 339 9317 1.0000000000 1 1 1765.3000000000 100.0000000000 22 100 79.9545454545 False False 84 77 67 61 74 58 107 75 102 67 93 80 102 89 76 63 89 65 61 91 89 89 10179 1789.5200000000 150 10179 59 48 1788.9200000000 1790.2600000000 1.3400000000 345 4761 1.0000000000 1 1 1789.5200000000 100.0000000000 48 100 153.4375000000 False False 83 99 67 155 133 132 148 138 131 179 157 168 191 191 200 164 60 133 169 115 202 185 173 141 190 156 178 179 216 92 161 68 241 95 152 108 187 117 203 190 231 151 145 78 175 171 194 173 8f5d336a-442d-434a-9fb0-e400ff74e343 Citric acid Acid (Tricarboxylic) M000069 101 no C6H8O7 InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) 77-92-9 ChEBI:30769 C00158 citrate 5cb91881-3359-4fbb-a8e4-dd2f007f01ba Citric acid (4TMS) A182004 101 C18H40O7Si4 True False False 1 10180 1802.5000000000 150 10180 46 46 1802.0800000000 1803.0200000000 0.9400000000 347 2940 0.8550724637 26 69 1802.5500000000 866.8743659002 46 100 7135.3043478260 False False 4052 5832 8390 8046 5015 5228 10458 13067 7382 7175 4313 8600 14602 4519 9730 3975 3888 4701 16264 6002 9736 9603 3593 6219 8815 5636 6634 3640 5319 2217 12103 7044 5315 5102 6627 3584 13998 5447 7851 4320 6081 7362 5999 9383 10347 5010 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 10181 1811.5800000000 150 10181 48 48 1811.2800000000 1812.3700000000 1.0900000000 348 162 0.9237288135 61 118 1811.6000000000 756.2079424618 48 100 5932.6250000000 False False 5836 5632 5972 5232 5835 5378 5698 5744 5861 7488 5827 5361 5785 5635 8215 5765 5851 5736 5658 5666 7370 5851 6939 5725 5600 5406 5954 5779 5617 5489 5293 5773 7297 5769 5573 5760 5493 5893 7145 5680 6486 5263 5746 5804 5754 6028 6436 5668 10182 1815.6000000000 150 10182 30 29 1814.8200000000 1816.2800000000 1.4600000000 348 164 0.8888888888 8 9 1815.6100000000 161.9302595636 29 100 3272.8620689655 False False 3941 957 3623 1510 3434 884 3946 3975 3832 377 3772 250 3673 3579 4335 4114 3740 3838 4109 3620 2853 3846 3930 4056 3684 3677 3952 4059 3347 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 10183 1839.8500000000 150 10183 49 47 1839.4500000000 1840.1900000000 0.7400000000 358 1898 0.7540983606 60 61 1839.8300000000 126.6503253616 47 100 428.9361702127 False False 335 402 381 458 524 488 402 187 359 673 346 581 508 415 465 436 467 434 378 325 567 568 774 407 396 476 500 423 480 430 226 323 386 436 531 531 329 261 451 238 457 622 102 405 639 269 369 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 10184 1848.3900000000 150 10184 47 47 1847.9800000000 1848.8600000000 0.8800000000 362 2151 0.8630136986 72 73 1848.4500000000 104.4924637387 47 100 318.7872340425 False False 436 1079 505 182 194 221 140 242 133 383 163 96 304 332 264 242 2014 403 170 243 486 209 214 269 183 177 283 379 452 163 392 496 171 180 221 212 188 391 186 262 255 171 306 208 256 281 246 10185 1854.6000000000 150 10185 50 40 1853.9900000000 1855.1700000000 1.1800000000 365 8891 1.0000000000 1 1 1854.6000000000 100.0000000000 40 100 110.6250000000 False False 82 134 118 129 131 107 108 117 65 149 111 127 86 134 97 114 74 52 153 81 125 110 136 90 123 134 90 150 69 130 68 117 96 145 133 104 159 107 97 73 10186 1857.6200000000 150 10186 25 25 1856.9400000000 1858.1300000000 1.1900000000 365 9987 1.0000000000 1 1 1857.6200000000 100.0000000000 25 100 204.4000000000 False False 261 213 150 107 84 215 99 90 212 1354 135 342 83 70 133 112 104 339 147 177 142 79 145 188 129 10187 1874.4700000000 150 10187 56 55 1873.6700000000 1874.8300000000 1.1600000000 372 775 3.0000000000 1 1 1874.4700000000 100.0000000000 55 100 631.7272727272 False False 815 1509 947 409 461 600 444 255 778 218 411 587 194 465 244 481 600 661 658 645 269 2201 1305 563 552 746 443 670 724 686 547 545 1245 491 885 449 758 730 617 470 578 463 693 661 649 269 538 252 717 481 789 522 658 676 521 10188 1895.4100000000 150 10188 12 12 1894.9600000000 1896.1700000000 1.2100000000 380 580 0.4444444444 9 9 1895.4400000000 100.0000000000 12 100 99.8333333333 False False 81 138 57 52 59 262 124 105 79 82 63 96 10189 1900.6700000000 150 10189 67 38 1899.6600000000 1902.4400000000 2.7800000000 382 14368 1.0000000000 1 1 1900.6700000000 100.0000000000 38 100 81.0000000000 False False 82 136 58 66 88 68 53 75 82 76 105 60 63 60 62 84 69 60 82 122 77 66 77 107 96 94 80 112 58 75 70 93 97 100 89 80 87 69 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 10190 1916.3200000000 150 10190 14 14 1915.8900000000 1916.5700000000 0.6800000000 387 2723 0.2093023255 20 86 1916.2800000000 563.6282145903 14 100 451.6428571428 False False 774 1512 364 185 59 658 223 173 217 645 622 201 152 538 10191 1929.6500000000 150 10191 68 45 1928.6200000000 1930.4400000000 1.8200000000 391 3216 0.6666666666 2 3 1929.6500000000 105.3412236173 45 100 131.6666666666 False False 85 76 106 144 112 131 97 86 144 155 115 101 171 115 130 114 107 101 204 150 149 149 184 123 86 93 139 147 156 121 149 111 175 126 150 83 137 142 136 157 192 125 195 136 120 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 10192 1939.8400000000 150 10192 48 48 1939.1700000000 1940.4400000000 1.2700000000 397 1378 0.7956204379 73 137 1939.9200000000 751.5168490300 48 100 3777.0625000000 False False 4606 6551 3737 2987 3600 3614 4785 5480 1964 1259 4062 3678 5299 2847 1145 7077 3390 6596 5924 7122 1233 6520 2244 4052 4692 5817 2246 6646 3059 3824 2968 3704 1155 2512 3232 4541 2690 5213 1147 5883 851 3466 3713 3869 3982 2284 842 3191 10193 1946.0400000000 150 10193 20 20 1945.6700000000 1946.5400000000 0.8700000000 399 394 0.2978723404 16 47 1946.0800000000 779.0602801457 20 100 396.3500000000 False False 852 1925 426 131 205 136 107 103 709 185 271 69 145 653 705 127 162 134 783 99 10194 1961.6200000000 150 10194 20 16 1960.6200000000 1962.1700000000 1.5500000000 403 4836 2.0000000000 1 1 1961.6200000000 100.0000000000 16 100 80.6250000000 False False 177 123 62 92 103 56 103 54 59 76 72 71 55 67 51 69 10195 1974.2100000000 150 10195 8 8 1973.9800000000 1974.5200000000 0.5400000000 406 7097 1.0000000000 1 1 1974.2100000000 100.0000000000 8 100 147.3750000000 False False 186 196 90 83 142 187 194 101 10196 1976.9400000000 150 10196 47 39 1976.0000000000 1977.6200000000 1.6200000000 407 13744 1.0000000000 1 1 1976.9400000000 100.0000000000 39 100 152.0512820512 False False 259 142 116 88 162 82 232 147 175 157 101 106 224 138 155 161 218 234 179 155 154 155 208 128 80 109 125 167 96 117 202 181 191 194 71 77 206 152 86 10197 1986.4400000000 150 10197 48 34 1985.3600000000 1987.3500000000 1.9900000000 411 14747 1.0000000000 1 1 1986.4400000000 100.0000000000 34 100 97.1764705882 False False 104 165 82 69 91 80 101 103 85 75 64 96 126 78 155 124 137 119 135 78 112 86 176 90 80 85 70 92 70 78 97 60 75 66 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 10198 1997.3400000000 150 10198 47 47 1996.9700000000 1997.8100000000 0.8400000000 413 453 0.8606557377 62 122 1997.3900000000 448.4321126101 47 100 1929.0425531914 False False 3377 4815 1222 1517 1634 2288 2393 725 1492 2677 1808 1805 1279 1645 2295 4219 2232 1844 485 1955 3206 1520 2561 1304 2048 1473 2843 1848 2015 1651 1855 1625 1144 1450 1625 1585 1622 1782 2261 875 1612 2231 3245 1744 1417 1268 1148 10199 2070.7200000000 150 10199 48 48 2070.1800000000 2071.2200000000 1.0400000000 438 2804 0.8369565217 83 92 2070.8100000000 135.5037593946 48 100 308.1250000000 False False 286 581 310 348 319 235 359 325 240 317 302 280 337 334 231 401 320 350 340 386 200 341 335 427 259 309 356 396 342 236 298 271 197 269 257 348 277 314 239 430 173 311 307 200 309 279 211 298 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 10200 2078.4900000000 150 10200 48 48 2077.9400000000 2078.8000000000 0.8600000000 441 3994 0.8066298342 59 181 2078.5000000000 1552.3183660604 48 100 5849.1666666666 False False 3306 7097 3031 5734 5732 5638 7326 6714 5420 5035 5315 6300 7387 6379 4339 7807 2916 7523 7528 8128 4897 7504 5438 6736 7770 7142 5976 9275 5779 4255 5616 2989 4357 4966 6580 7003 6665 6322 4273 8349 3330 6168 5819 2878 5941 5841 3598 6638 10201 2089.8100000000 150 10201 56 48 2089.1100000000 2090.5500000000 1.4400000000 445 887 1.0000000000 1 2 2089.8600000000 117.5021956895 48 100 155.7291666666 False False 223 436 192 146 145 177 191 171 87 147 172 142 116 156 164 172 297 123 179 134 101 164 145 174 87 127 131 183 102 178 108 218 92 132 132 165 165 138 137 163 95 123 200 102 154 147 118 124 10202 2130.1200000000 150 10202 53 48 2129.6000000000 2130.6300000000 1.0300000000 456 5851 1.0000000000 1 1 2130.1200000000 100.0000000000 48 100 139.5416666666 False False 151 118 158 126 130 145 161 149 154 138 141 149 151 118 132 145 140 134 154 188 138 183 142 135 139 130 162 146 145 111 139 159 122 111 127 129 156 149 118 153 91 149 124 127 140 141 115 135 10203 2136.7400000000 150 10203 48 48 2136.2400000000 2137.3200000000 1.0800000000 457 1624 0.9180327868 51 61 2136.8000000000 157.8505376752 48 100 7421.5625000000 False False 7596 5054 7471 7566 7600 8043 7451 7741 7311 7530 7552 7547 7482 7878 8369 6448 7127 7748 7250 6332 7589 7549 7912 7168 7757 7725 7633 7073 7845 7120 8242 7866 7110 7482 7882 7720 7740 8008 7752 6631 5195 7039 7380 6844 8222 7714 7230 7711 10204 2151.4100000000 150 10204 17 16 2150.4700000000 2151.9100000000 1.4400000000 462 9934 0.5000000000 4 4 2151.5000000000 100.0000000000 16 100 68.0625000000 False False 107 77 58 67 51 53 58 71 80 83 84 81 51 61 51 56 10205 2199.9300000000 150 10205 57 39 2198.6000000000 2201.1600000000 2.5600000000 475 10297 1.0000000000 1 1 2199.9300000000 100.0000000000 39 100 70.1538461538 False False 54 85 98 68 62 72 82 84 62 69 64 53 60 64 72 68 73 70 53 64 73 86 69 68 71 88 67 60 90 52 68 68 74 52 61 75 83 82 72 10206 2216.0800000000 150 10206 11 9 2215.6300000000 2216.7900000000 1.1600000000 477 5479 0.6666666666 3 3 2216.3000000000 100.0000000000 9 100 64.7777777777 False False 57 53 64 61 70 78 61 61 78 4096305e-227b-4c61-950f-5e1837169053 NA A225003 101 True False False 1 10207 2243.3800000000 150 10207 47 47 2242.9500000000 2244.0100000000 1.0600000000 483 3304 0.9158878504 45 107 2243.3900000000 646.7433785223 47 100 2835.7021276595 False False 2551 5118 3264 2425 2591 2532 2889 3441 2321 3421 2886 2373 2765 2661 2999 3953 3384 2762 3411 3340 3295 3793 3002 2804 1982 3285 2871 2374 2713 2144 2486 2068 2752 2888 2640 2612 2431 2428 2652 3346 2036 2724 2252 2512 2973 2911 2217 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 10208 2278.1600000000 150 10208 49 49 2277.5000000000 2278.6000000000 1.1000000000 492 1494 0.8173913043 55 115 2278.2100000000 1053.8476967072 49 100 6172.8163265306 False False 5249 6219 6371 6050 6224 6281 7221 6310 6226 6152 6881 6353 7085 6265 5817 7648 6393 6605 6714 6683 5909 6984 6576 7269 5900 6935 6642 7412 6631 4488 6773 5150 5845 6863 6228 6414 6520 6344 5398 7840 3836 74 6178 6698 4662 6476 6081 5280 6315 10209 2283.7500000000 150 10209 47 47 2283.1700000000 2284.3900000000 1.2200000000 493 2512 18.5000000000 2 2 2283.7600000000 100.0000000000 47 100 526.4468085106 False False 456 469 495 579 580 664 585 498 513 606 498 493 454 441 760 531 630 584 849 398 646 485 715 387 616 566 495 503 323 524 453 443 486 429 572 608 509 386 720 296 568 557 338 522 621 380 512 10210 2293.6300000000 150 10210 15 15 2293.2300000000 2294.4600000000 1.2300000000 499 3873 0.6666666666 3 3 2293.6300000000 100.0000000000 15 100 73.9333333333 False False 58 74 74 65 76 63 64 119 64 81 95 59 62 83 72 10211 2326.5200000000 150 10211 49 44 2325.6300000000 2327.4500000000 1.8200000000 505 14 1.1000000000 4 10 2326.5400000000 291.1630962123 44 100 215.5454545454 False False 334 194 73 102 256 95 53 643 413 257 136 731 77 406 275 110 108 497 56 97 128 156 187 141 550 103 269 71 269 158 577 120 113 97 86 70 61 183 268 97 169 547 90 61 10212 2351.9200000000 150 10212 50 48 2351.3000000000 2352.7400000000 1.4400000000 514 3644 2.3750000000 3 8 2351.9600000000 559.4894152194 48 100 276.1041666666 False False 442 952 768 185 233 153 234 247 253 214 284 186 226 199 105 206 733 272 257 311 222 306 300 372 142 193 268 301 168 301 202 391 249 170 194 221 236 169 243 272 139 297 242 419 137 288 167 184 10213 2400.9500000000 150 10213 41 33 2399.9100000000 2401.6400000000 1.7300000000 525 11029 1.0000000000 1 1 2400.9500000000 100.0000000000 33 100 80.2727272727 False False 64 106 110 66 71 88 64 71 62 110 90 66 141 73 114 65 78 87 72 102 98 73 84 80 52 61 75 65 85 65 84 56 71 10214 2450.3500000000 150 10214 21 17 2449.5500000000 2450.8300000000 1.2800000000 537 2369 1.2500000000 4 4 2450.3600000000 100.0000000000 17 100 76.5882352941 False False 67 81 61 107 58 86 60 62 78 64 80 59 62 142 73 87 75 10215 2548.2000000000 150 10215 20 16 2547.3900000000 2548.8900000000 1.5000000000 555 8863 1.0000000000 1 1 2548.2000000000 100.0000000000 16 100 66.1250000000 False False 68 54 60 58 59 73 73 64 77 66 72 67 59 57 73 78 10216 2564.2500000000 150 10216 71 50 2562.7700000000 2565.3100000000 2.5400000000 559 10288 1.0000000000 1 1 2564.2500000000 100.0000000000 50 100 89.4600000000 False False 114 96 94 59 116 88 79 113 98 71 87 116 68 99 81 74 70 68 58 85 66 97 94 94 132 87 65 74 95 101 111 86 73 95 113 66 93 94 65 103 60 124 79 104 73 115 68 122 107 83 10217 2577.4400000000 150 10217 22 18 2576.4400000000 2578.3000000000 1.8600000000 561 2084 0.4705882352 17 17 2577.3500000000 100.0000000000 18 100 77.7222222222 False False 67 69 56 71 83 99 71 76 68 76 110 57 56 113 68 61 93 105 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 10218 2616.6300000000 150 10218 47 47 2615.9800000000 2617.0900000000 1.1100000000 569 1103 0.9310344827 58 87 2616.6300000000 756.2223474124 47 100 5600.3829787234 False False 5696 5186 5771 4872 5842 5274 4993 5373 5838 6364 4947 6156 5355 5759 6942 5374 5597 5353 5220 5527 6949 5432 5766 5122 4824 5136 5938 5461 6305 5430 5084 5826 6926 5848 4845 5414 5152 5198 6412 5074 4812 5528 5631 5585 5977 6429 5675 10219 2619.2400000000 150 10219 10 10 2619.0800000000 2619.6500000000 0.5700000000 569 1128 0.4761904761 17 21 2619.6400000000 116.3240911515 10 100 4444.3000000000 False False 3062 4813 5689 5693 4103 5863 3269 4855 2020 5076 10220 2620.2800000000 150 10220 14 14 2620.0400000000 2620.8100000000 0.7700000000 569 1296 2.0000000000 1 1 2620.2800000000 100.0000000000 14 100 1763.5000000000 False False 294 590 1529 511 3578 3125 358 3136 1325 763 1275 2410 2980 2815 10221 2621.6100000000 150 10221 17 17 2621.3400000000 2622.4800000000 1.1400000000 569 1207 10.0000000000 1 1 2621.6100000000 100.0000000000 17 100 3859.5882352941 False False 2320 4282 4356 4046 4328 4289 4227 4784 4377 3290 476 4576 3925 4247 4726 4232 3132 10222 2657.0500000000 150 10222 59 41 2656.1600000000 2657.9500000000 1.7900000000 580 3407 0.2307692307 5 13 2657.1800000000 148.4034144693 41 100 86.1219512195 False False 74 137 78 101 95 115 63 67 55 86 90 79 90 71 105 94 86 128 77 74 61 89 81 82 83 99 67 95 104 91 65 67 97 98 83 70 63 73 145 73 80 10223 2694.3600000000 150 10223 17 15 2694.0200000000 2694.9300000000 0.9100000000 591 930 0.6666666666 2 3 2694.0200000000 109.5948844678 15 100 82.0666666666 False False 98 85 96 72 68 88 70 102 62 99 71 121 67 60 72 10224 2697.5700000000 150 10224 9 9 2697.1300000000 2698.2700000000 1.1400000000 593 4476 1.0000000000 1 1 2697.5700000000 100.0000000000 9 100 78.6666666666 False False 94 74 78 87 60 70 88 83 74 10225 2719.8400000000 150 10225 62 42 2718.7300000000 2720.8800000000 2.1500000000 598 983 3.0000000000 1 1 2719.8400000000 100.0000000000 42 100 108.6904761904 False False 91 163 88 117 149 131 124 109 100 143 106 120 103 64 155 57 112 111 114 84 135 108 122 174 99 88 99 119 99 90 67 114 147 111 80 80 109 115 79 109 70 110 10226 2731.1000000000 150 10226 18 15 2730.2800000000 2731.7600000000 1.4800000000 600 2468 1.0000000000 2 2 2731.0400000000 100.0000000000 15 100 71.2000000000 False False 61 89 78 69 87 58 81 62 72 80 56 59 70 85 61 92539660-12ad-4c0d-9dea-43d836c92998 NA A279007 101 True False False 1 10227 2798.6600000000 150 10227 55 55 2797.8600000000 2799.2000000000 1.3400000000 617 425 0.7857142857 28 28 2798.7500000000 100.0000000000 55 100 749.8909090909 False False 710 471 930 740 693 695 602 124 936 1086 633 802 331 1284 130 952 1153 408 1511 365 813 1011 699 731 1000 962 1049 728 1233 529 267 726 1059 594 284 1148 807 1004 668 545 843 784 969 684 621 935 575 128 656 659 263 1279 1195 879 361 10228 3071.7800000000 150 10228 18 15 3071.2600000000 3072.9500000000 1.6900000000 670 2115 0.0975609756 37 41 3071.9000000000 113.3806795187 15 100 72.9333333333 False False 139 63 63 53 61 55 68 62 83 89 66 86 74 58 74 10229 3323.6100000000 150 10229 33 26 3322.2700000000 3324.2800000000 2.0100000000 754 12318 1.0000000000 1 1 3323.6100000000 100.0000000000 26 100 90.1153846153 False False 92 93 62 90 75 123 68 64 78 59 80 106 93 175 65 78 76 62 70 79 109 64 172 104 85 121 10230 956.2800000000 151 10230 38 35 954.0500000000 957.1600000000 3.1100000000 1 4810 2.0000000000 1 2 956.5600000000 146.7117064186 35 100 686.6000000000 False False 860 92 1177 166 1069 1095 623 324 1044 223 447 88 787 97 1092 1272 512 824 1315 744 940 970 1115 81 1043 815 916 757 269 293 207 774 579 961 460 10231 958.3800000000 151 10231 20 18 957.5300000000 958.7700000000 1.2400000000 3 5813 6.0000000000 1 1 958.3800000000 100.0000000000 18 100 769.5555555555 False False 1186 247 1111 1371 116 1090 1042 1168 101 1333 876 1231 1322 1098 230 115 101 114 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 10232 1031.5400000000 151 10232 56 54 1031.1400000000 1032.3200000000 1.1800000000 29 3799 0.8846153846 26 26 1031.5000000000 100.0000000000 54 100 287.7777777777 False False 263 487 152 395 375 229 133 90 305 119 153 478 82 381 64 367 187 405 455 124 122 317 356 352 180 445 411 429 318 346 213 413 345 387 370 257 228 197 217 420 362 415 298 321 371 92 340 84 137 213 371 405 316 248 10233 1044.8600000000 151 10233 28 28 1044.4600000000 1045.2600000000 0.8000000000 33 3815 1.0000000000 5 5 1044.8900000000 100.0000000000 28 100 182.4642857142 False False 230 121 65 309 59 142 343 308 75 307 114 284 65 170 301 132 259 70 233 231 109 192 248 130 197 88 192 135 10234 1050.0400000000 151 10234 54 54 1049.7700000000 1051.0100000000 1.2400000000 36 8106 0.6666666666 1 3 1050.0400000000 692.5725324698 54 100 806.9444444444 False False 1276 715 574 1264 602 795 324 578 1070 232 464 684 531 1127 700 1237 536 694 299 773 1147 1096 589 1106 1287 1215 1354 1159 573 407 1234 1208 692 596 942 819 652 1059 647 1231 1259 1079 685 739 250 543 662 246 239 667 1078 1172 1073 395 10235 1084.8700000000 151 10235 51 42 1083.3000000000 1086.3700000000 3.0700000000 48 3148 1.0000000000 1 2 1084.9000000000 108.0063363905 42 100 95.5952380952 False False 66 157 73 80 151 97 70 91 68 106 73 59 144 66 171 63 85 111 83 80 67 110 70 79 112 78 58 83 139 138 184 53 81 65 86 56 141 70 107 113 93 138 10236 1131.1800000000 151 10236 47 41 1130.2600000000 1131.9900000000 1.7300000000 70 1877 2.0000000000 2 2 1131.2000000000 100.0000000000 41 100 235.5365853658 False False 366 456 198 202 170 812 196 145 321 162 242 533 132 103 421 103 71 133 88 54 458 82 126 117 275 545 91 216 68 75 127 112 384 224 210 313 537 93 152 133 411 10237 1140.5000000000 151 10237 54 49 1139.5500000000 1141.6500000000 2.1000000000 71 7801 1.0000000000 1 1 1140.5000000000 100.0000000000 49 100 106.2448979591 False False 99 88 135 106 136 69 120 60 68 121 150 97 113 105 169 114 77 86 104 94 63 129 159 132 103 100 103 117 128 130 102 87 111 101 81 113 122 121 97 70 121 80 91 131 87 115 137 90 74 10238 1145.7600000000 151 10238 8 8 1145.3000000000 1146.1300000000 0.8300000000 72 9404 1.0000000000 1 1 1145.7600000000 100.0000000000 8 100 63.1250000000 False False 67 60 60 55 77 62 61 63 b1b92fe0-7cc2-45f3-94d3-da8b65f81beb Phosphoric acid monomethyl ester Acid (Phosphate) M000507 101 no CH5O4P InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4) ChEBI:340824 monomethylphosphate 4485adb0-af5f-4a51-bf60-702f4c975de2 Phosphoric acid monomethyl ester (2TMS) A119001 101 C7H21O4PSi2 18291-81-1 True False False 1 10239 1168.2700000000 151 10239 8 7 1167.9500000000 1168.4200000000 0.4700000000 80 4544 1.0000000000 7 7 1168.8400000000 100.0000000000 7 100 79.5714285714 False False 105 54 67 95 79 73 84 10240 1169.0600000000 151 10240 8 7 1168.8400000000 1169.4300000000 0.5900000000 80 4543 0.5000000000 6 6 1168.7500000000 100.0000000000 7 100 69.2857142857 False False 72 79 61 59 88 65 61 10241 1185.4400000000 151 10241 54 54 1184.0700000000 1186.3200000000 2.2500000000 88 6474 1.0000000000 1 1 1185.4400000000 100.0000000000 54 100 492.3148148148 False False 466 585 721 701 598 365 201 754 354 224 361 239 557 195 462 625 561 487 476 325 671 766 553 549 376 1002 444 691 466 320 662 654 433 716 475 303 401 452 405 642 677 561 232 703 222 454 223 340 436 410 636 680 443 330 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 10242 1196.6800000000 151 10242 44 41 1196.1500000000 1197.4000000000 1.2500000000 91 3758 0.6923076923 25 26 1196.7900000000 170.9881304887 41 100 437.8292682926 False False 213 199 411 144 180 420 908 126 212 232 605 1958 251 269 153 241 864 196 533 189 208 228 653 291 430 248 816 1347 464 165 427 155 960 195 482 137 153 303 638 1040 307 10243 1204.3700000000 151 10243 7 7 1204.1500000000 1204.4700000000 0.3200000000 95 14534 1.0000000000 1 1 1204.3700000000 100.0000000000 7 100 60.1428571428 False False 63 66 56 66 60 56 54 10244 1205.1100000000 151 10244 11 11 1204.8000000000 1205.2200000000 0.4200000000 95 10678 1.0000000000 1 1 1205.1100000000 100.0000000000 11 100 64.1818181818 False False 67 62 67 64 60 77 63 51 72 63 60 10245 1235.9800000000 151 10245 46 43 1235.4100000000 1236.5300000000 1.1200000000 108 12149 1.0000000000 1 1 1235.9800000000 100.0000000000 43 100 82.8604651162 False False 105 51 82 69 65 91 111 80 66 75 98 61 96 102 102 72 52 78 83 94 83 123 99 112 109 53 70 70 75 77 92 110 79 63 74 81 86 77 104 78 94 65 56 10246 1246.0000000000 151 10246 46 34 1245.0800000000 1247.0200000000 1.9400000000 112 8122 1.0000000000 1 1 1246.0000000000 100.0000000000 34 100 80.2941176470 False False 112 88 61 63 106 65 82 69 113 74 128 75 91 78 91 62 84 90 75 63 123 93 57 88 52 112 80 67 55 57 52 58 80 86 10247 1252.9500000000 151 10247 50 47 1252.3900000000 1253.5900000000 1.2000000000 114 4352 0.9122807017 57 57 1253.0500000000 100.0000000000 47 100 239.7659574468 False False 167 159 317 262 213 210 308 183 124 303 302 191 222 155 242 288 317 262 345 120 359 243 272 323 274 213 392 227 171 339 208 108 320 257 340 276 285 70 373 86 186 161 194 327 272 118 185 10248 1262.3400000000 151 10248 56 55 1261.7600000000 1263.0700000000 1.3100000000 118 2046 2.0000000000 1 3 1262.3400000000 2086.9626284673 55 100 1407.0000000000 False False 436 689 317 2725 1113 1220 831 126 581 235 1261 3504 79 933 120 989 1311 2027 5715 1517 143 376 782 876 215 3592 713 2285 662 1033 810 2206 840 1926 327 2716 416 2944 3963 2267 865 1712 956 3653 931 589 2270 164 1262 1123 569 1073 1752 4992 653 10249 1296.2900000000 151 10249 11 11 1295.9400000000 1296.7500000000 0.8100000000 130 1988 0.1034482758 47 58 1296.3200000000 279.3002744017 11 100 216.5454545454 False False 336 194 406 498 70 104 161 109 56 253 195 10250 1299.1600000000 151 10250 9 7 1298.8000000000 1299.7300000000 0.9300000000 131 13614 1.0000000000 1 1 1299.1600000000 100.0000000000 7 100 68.2857142857 False False 68 61 61 66 76 80 66 10251 1309.0200000000 151 10251 55 48 1308.1700000000 1309.6000000000 1.4300000000 136 15088 1.0000000000 1 1 1309.0200000000 100.0000000000 48 100 137.4166666666 False False 98 194 95 122 112 114 95 122 162 317 130 135 70 143 257 103 187 146 122 129 347 108 171 128 78 62 87 137 84 69 88 102 191 169 149 93 132 98 288 98 207 67 85 89 93 128 249 146 10252 1319.1700000000 151 10252 49 48 1318.5300000000 1319.6800000000 1.1500000000 140 3087 24.0000000000 1 1 1319.1700000000 100.0000000000 48 100 439.7916666666 False False 76 251 117 464 335 357 534 405 419 478 452 452 582 323 544 581 136 475 355 538 672 471 426 606 407 383 384 703 386 255 484 140 702 261 568 570 567 351 650 444 468 628 483 176 388 571 619 473 10253 1344.9400000000 151 10253 19 18 1344.4600000000 1345.3900000000 0.9300000000 153 3508 0.4000000000 9 10 1345.0800000000 101.6287068309 18 100 82.1111111111 False False 76 65 60 65 62 109 63 73 93 134 66 69 65 107 70 101 111 89 10254 1350.0300000000 151 10254 38 33 1349.5700000000 1350.5400000000 0.9700000000 154 4227 1.0000000000 8 9 1350.0000000000 276.5684885679 33 100 146.9393939393 False False 84 179 173 268 89 72 178 107 506 472 85 86 209 72 67 117 83 160 76 68 68 160 93 121 68 142 73 341 338 77 88 57 72 10255 1369.6100000000 151 10255 76 53 1368.7200000000 1370.4000000000 1.6800000000 161 3181 1.0000000000 1 1 1369.6100000000 100.0000000000 53 100 102.5471698113 False False 63 84 59 83 110 97 120 102 86 80 95 108 69 122 135 125 132 98 104 127 143 109 102 130 77 105 143 166 120 81 123 80 123 94 105 122 90 72 102 116 76 120 96 124 63 76 116 109 107 79 87 94 86 10256 1387.8900000000 151 10256 56 44 1387.2600000000 1388.3900000000 1.1300000000 170 6160 1.0000000000 1 1 1387.8900000000 100.0000000000 44 100 149.0681818181 False False 82 149 58 124 138 85 187 172 200 212 119 126 192 152 172 118 259 204 73 156 137 96 129 100 161 90 87 151 161 65 157 128 121 127 103 146 216 146 351 260 235 166 74 174 10257 1400.0800000000 151 10257 57 49 1399.5200000000 1400.5400000000 1.0200000000 178 13116 1.0000000000 1 1 1400.0800000000 100.0000000000 49 100 130.9795918367 False False 131 177 113 157 172 156 169 89 63 137 133 141 183 115 134 169 65 155 82 132 59 173 165 164 127 126 128 161 152 129 130 146 125 180 86 148 136 116 79 97 152 60 154 155 73 140 196 83 105 10258 1405.7200000000 151 10258 30 25 1405.3800000000 1406.6000000000 1.2200000000 180 4927 0.4000000000 3 10 1405.7200000000 120.2026752176 25 100 77.9200000000 False False 79 67 77 77 69 72 69 95 63 82 106 93 66 63 85 125 64 68 59 59 68 97 72 57 116 10259 1420.9600000000 151 10259 16 13 1420.3900000000 1421.3000000000 0.9100000000 188 10748 1.0000000000 1 1 1420.9600000000 100.0000000000 13 100 69.6153846153 False False 59 66 85 64 78 55 96 55 59 84 58 60 86 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 10260 1462.9400000000 151 10260 48 48 1462.5900000000 1463.2900000000 0.7000000000 206 1008 0.8933333333 32 75 1462.9400000000 2029.3699991950 48 100 5630.7916666666 False False 3352 7090 6218 4658 6835 5957 5900 6666 4380 6982 7296 4794 5522 5374 5415 10102 4559 6105 6933 10311 6175 10772 5486 4603 4564 7917 5731 4296 4363 3844 4781 2581 4858 4235 4076 5343 4782 5075 5280 8103 3808 5488 6394 3200 7031 4594 3998 4451 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 10261 1475.7400000000 151 10261 50 49 1475.3900000000 1476.4400000000 1.0500000000 211 619 0.8965517241 35 87 1475.7400000000 944.3870273084 49 100 4312.5714285714 False False 1462 2824 2197 3198 3600 3561 1985 2039 4086 13364 2934 93 2360 2753 5353 14009 3331 1843 2791 1744 2806 14268 2672 6607 4136 2372 2478 5362 2377 3310 1060 3443 868 12325 5519 3933 2404 3381 1743 12648 2679 9302 2840 3427 1869 2810 4565 11447 3138 10262 1508.0400000000 151 10262 20 17 1507.6700000000 1508.4600000000 0.7900000000 226 3610 0.4117647058 16 17 1508.0400000000 152.9739364938 17 100 90.3529411764 False False 55 64 73 62 92 122 66 62 64 73 260 81 65 81 132 107 77 10263 1523.1400000000 151 10263 54 42 1522.3600000000 1523.8200000000 1.4600000000 232 6702 1.0000000000 1 1 1523.1400000000 100.0000000000 42 100 98.5000000000 False False 60 156 126 78 64 147 66 80 76 67 68 92 137 79 128 105 75 166 84 74 63 177 80 91 77 83 98 86 121 129 98 66 90 115 75 138 62 72 97 148 145 98 10264 1527.5100000000 151 10264 42 35 1526.3800000000 1528.3200000000 1.9400000000 234 4182 4.0000000000 1 1 1527.5100000000 100.0000000000 35 100 139.8000000000 False False 75 86 181 132 104 167 225 98 118 198 250 138 198 138 157 89 116 174 69 156 136 74 168 200 126 169 63 217 152 117 98 55 140 229 80 10265 1543.1400000000 151 10265 50 47 1542.6500000000 1543.7400000000 1.0900000000 244 5006 0.6000000000 1 5 1543.1400000000 132.4348406628 47 100 110.0425531914 False False 113 188 123 104 110 130 83 136 89 118 84 111 100 136 99 199 130 94 94 158 92 86 103 78 91 145 106 88 76 71 95 144 108 60 82 71 103 246 142 133 96 77 103 78 90 116 93 10266 1552.6600000000 151 10266 57 47 1551.6600000000 1553.0500000000 1.3900000000 248 3965 0.2727272727 3 11 1552.6700000000 215.4796900841 47 100 117.8936170212 False False 130 257 173 128 135 102 123 138 87 78 130 128 88 94 90 152 228 147 169 152 117 76 93 158 83 139 95 134 86 132 102 99 55 80 121 101 108 90 129 56 136 143 109 134 89 61 86 10267 1570.4100000000 151 10267 48 48 1570.1700000000 1570.7800000000 0.6100000000 256 70 16.0000000000 1 1 1570.4100000000 100.0000000000 48 100 681.3958333333 False False 334 739 503 491 490 689 737 881 516 600 561 582 839 576 575 1318 399 1581 1177 783 788 1113 577 601 868 834 501 1563 676 516 631 481 592 510 624 690 640 740 491 901 361 552 703 316 589 547 378 553 10268 1583.3900000000 151 10268 27 17 1582.3600000000 1583.9500000000 1.5900000000 262 11415 1.0000000000 1 1 1583.3900000000 100.0000000000 17 100 87.7058823529 False False 74 130 61 104 81 67 108 144 82 76 114 82 77 80 58 62 91 10269 1612.2600000000 151 10269 49 47 1611.8400000000 1612.9900000000 1.1500000000 276 347 5.6666666666 2 6 1612.2400000000 126.4648076825 47 100 283.8723404255 False False 178 359 236 119 360 403 281 217 207 354 302 601 158 185 552 180 151 118 371 453 159 319 290 179 270 373 190 171 90 363 119 885 365 151 294 264 276 130 135 354 568 495 79 256 408 175 199 10270 1631.5000000000 151 10270 54 52 1631.0300000000 1632.1000000000 1.0700000000 284 3043 3.5000000000 2 2 1631.5000000000 100.0000000000 52 100 568.4038461538 False False 340 730 69 532 712 154 677 1182 157 794 1027 964 295 699 399 459 806 838 823 247 219 640 87 477 456 569 127 867 652 347 270 900 699 245 506 379 96 839 303 288 82 918 869 67 1508 1612 781 747 662 223 169 1049 10271 1644.8800000000 151 10271 54 47 1644.2400000000 1645.3400000000 1.1000000000 289 832 30.0000000000 1 1 1644.8800000000 100.0000000000 47 100 328.9361702127 False False 404 535 340 210 371 364 555 305 140 158 351 341 392 187 92 420 490 514 458 654 145 305 128 403 269 476 200 384 191 440 410 360 144 121 211 407 262 479 115 427 429 385 420 563 255 74 176 10272 1665.0800000000 151 10272 46 41 1664.5300000000 1665.5200000000 0.9900000000 296 2428 0.3076923076 2 13 1665.0700000000 200.3911942542 41 100 142.3902439024 False False 267 137 127 179 112 113 97 149 132 80 193 112 162 160 56 97 109 185 92 210 234 95 133 214 62 58 225 286 154 123 107 137 129 113 97 106 212 131 110 193 150 10273 1681.3000000000 151 10273 13 13 1680.8800000000 1681.5600000000 0.6800000000 304 13087 1.0000000000 1 1 1681.3000000000 100.0000000000 13 100 64.8461538461 False False 104 61 62 58 62 52 59 57 64 54 85 69 56 10274 1702.3100000000 151 10274 9 9 1701.9500000000 1702.5600000000 0.6100000000 316 11621 1.0000000000 1 1 1702.3100000000 100.0000000000 9 100 72.6666666666 False False 78 107 68 54 71 54 88 61 73 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 10275 1707.8000000000 151 10275 53 53 1707.5300000000 1708.0600000000 0.5300000000 319 3473 0.9818181818 50 55 1707.7700000000 155.2685387094 53 100 404.3962264150 False True 423 434 437 456 405 381 437 280 415 271 329 446 180 485 500 399 418 423 369 328 403 429 392 259 460 447 491 441 406 402 454 444 388 414 431 453 414 337 407 380 452 428 430 444 281 372 454 433 377 417 424 449 404 10276 1725.2700000000 151 10276 19 18 1724.7000000000 1725.5300000000 0.8300000000 327 1319 1.0000000000 1 3 1725.3900000000 104.1828086257 18 100 81.2222222222 False False 67 127 94 59 56 67 62 102 85 112 111 74 74 106 74 69 54 69 10277 1737.0500000000 151 10277 61 44 1736.2500000000 1737.7600000000 1.5100000000 331 2611 2.0000000000 1 1 1737.0500000000 100.0000000000 44 100 87.1363636363 False False 86 198 116 70 87 78 73 93 83 106 83 71 85 75 118 109 119 95 72 67 91 79 83 84 84 95 87 77 59 93 80 75 83 71 84 86 78 94 66 71 80 100 67 83 10278 1745.6200000000 151 10278 23 18 1745.2000000000 1746.2200000000 1.0200000000 333 2232 0.3333333333 4 9 1745.4400000000 135.1093722343 18 100 78.3888888888 False False 79 54 94 85 66 70 106 86 90 64 113 83 89 57 57 76 69 73 10279 1752.6400000000 151 10279 22 22 1752.2200000000 1753.1700000000 0.9500000000 335 4707 2.0000000000 1 1 1752.6400000000 100.0000000000 22 100 81.6818181818 False False 95 191 71 64 62 61 78 66 73 70 117 65 129 56 61 59 98 101 81 51 61 87 10280 1756.5800000000 151 10280 32 26 1756.2300000000 1757.4400000000 1.2100000000 337 10393 0.6666666666 2 3 1756.6400000000 100.0000000000 26 100 79.5769230769 False False 72 129 82 72 61 63 63 101 78 71 116 107 78 55 78 92 85 94 68 66 70 77 80 84 72 55 10281 1789.8200000000 151 10281 56 49 1788.9200000000 1790.2500000000 1.3300000000 345 13706 1.0000000000 1 1 1789.8200000000 100.0000000000 49 100 173.7959183673 False False 101 83 68 206 137 199 199 152 52 180 247 178 186 177 190 285 217 78 108 141 122 273 117 230 116 192 179 183 172 242 77 218 78 273 186 186 141 179 153 254 197 237 167 174 103 201 274 205 203 8f5d336a-442d-434a-9fb0-e400ff74e343 Citric acid Acid (Tricarboxylic) M000069 101 no C6H8O7 InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) 77-92-9 ChEBI:30769 C00158 citrate 5cb91881-3359-4fbb-a8e4-dd2f007f01ba Citric acid (4TMS) A182004 101 C18H40O7Si4 True False False 1 10282 1802.5200000000 151 10282 46 46 1801.8100000000 1803.0200000000 1.2100000000 347 2940 0.8550724637 43 69 1802.5500000000 469.5943575267 46 100 3831.1086956521 False False 2294 3052 4255 4338 2596 3011 5865 6800 4149 3817 2444 4325 7684 2514 5037 2201 2265 2573 7923 3373 5672 4933 1973 3002 4573 3120 3828 1997 3220 1216 6724 3991 3056 2765 3817 1938 6995 2704 4297 2377 3110 3649 3340 4912 5637 2869 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 10283 1811.6000000000 151 10283 48 48 1811.3300000000 1812.4900000000 1.1600000000 348 162 0.9237288135 69 118 1811.6000000000 504.2224620378 48 100 3962.6458333333 False False 3893 3841 3939 3556 3698 3422 3831 3812 4035 5075 3921 3453 3765 3822 5924 3876 3859 3746 3883 3988 5030 3864 3983 3893 3695 3609 3818 3865 3799 3736 3439 3836 4600 3751 3860 3844 3793 3900 5311 3810 4601 3461 3815 3838 3830 4032 4480 3375 10284 1815.5200000000 151 10284 36 35 1813.7800000000 1816.2000000000 2.4200000000 348 169 2.9090909090 7 11 1815.5200000000 234.2573157160 35 100 2760.8857142857 False False 3111 254 3489 3033 3052 2511 3110 3369 3132 2525 3116 1670 3590 3794 3852 3096 3198 3720 3740 1415 2995 2461 3167 1473 1648 3145 1600 3408 3229 2511 2974 3225 3210 2254 554 10285 1839.8100000000 151 10285 50 46 1839.3700000000 1840.3200000000 0.9500000000 358 1928 4.3333333333 1 3 1839.7800000000 111.4526138095 46 100 262.2608695652 False False 207 285 225 315 304 262 277 117 186 406 275 345 247 271 292 250 269 267 205 237 336 348 460 195 261 301 336 253 240 235 143 210 236 277 359 344 191 150 267 135 308 374 68 244 367 184 10286 1848.4500000000 151 10286 51 45 1847.7200000000 1848.9200000000 1.2000000000 362 2158 1.2000000000 6 10 1848.4800000000 366.1913669770 45 100 168.6666666666 False False 192 566 221 82 121 112 75 121 85 191 86 176 151 121 139 1021 224 78 119 258 110 122 167 82 90 128 194 242 89 193 249 80 92 135 103 223 114 121 127 94 169 110 115 161 141 10287 1854.7000000000 151 10287 24 18 1853.9000000000 1855.5100000000 1.6100000000 365 2319 0.6666666666 2 3 1854.6000000000 100.0000000000 18 100 67.7777777777 False False 92 79 59 60 79 60 51 75 78 58 82 65 77 64 55 55 72 59 10288 1857.6200000000 151 10288 20 17 1857.1200000000 1858.0100000000 0.8900000000 365 2329 1.0000000000 3 3 1857.6200000000 133.0343529736 17 100 139.0588235294 False False 213 76 58 164 57 97 658 94 155 94 91 86 63 166 130 79 83 10289 1874.6900000000 151 10289 54 48 1874.1400000000 1875.3500000000 1.2100000000 372 734 0.1206896551 13 58 1874.7800000000 545.5624003344 48 100 216.5208333333 False False 309 609 331 132 145 162 131 221 75 164 145 104 191 179 164 185 979 591 156 146 237 150 156 274 157 162 157 443 95 265 148 229 225 154 138 202 139 166 215 159 173 189 109 270 152 184 184 142 10290 1900.1500000000 151 10290 61 51 1899.6000000000 1901.0400000000 1.4400000000 382 10598 1.0000000000 1 1 1900.1500000000 100.0000000000 51 100 91.1568627450 False False 86 130 68 109 101 73 53 76 112 75 90 92 81 65 57 76 91 99 125 59 78 68 82 91 128 113 148 119 57 95 134 80 106 72 82 84 84 110 89 76 128 110 80 118 60 66 106 90 66 122 89 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 10291 1916.0800000000 151 10291 14 13 1915.8800000000 1916.3400000000 0.4600000000 387 2723 0.2093023255 41 86 1916.2800000000 354.6171509634 13 100 260.2307692307 False False 482 255 77 410 153 192 127 159 448 498 119 110 353 10292 1929.6500000000 151 10292 49 37 1928.6800000000 1930.6200000000 1.9400000000 391 7780 1.0000000000 1 1 1929.6500000000 100.0000000000 37 100 73.6486486486 False False 56 95 63 55 97 63 74 60 79 57 78 75 59 77 92 78 69 63 104 59 60 76 90 66 86 76 61 99 58 72 77 54 62 121 62 83 69 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 10293 1939.9400000000 151 10293 48 48 1939.1800000000 1940.5200000000 1.3400000000 397 1378 0.7956204379 93 137 1939.9200000000 482.9477110609 48 100 2429.3333333333 False False 2848 3951 2374 2055 2251 2291 2991 3639 1245 804 2764 2399 3399 1734 721 4259 2324 4351 3982 4276 775 4202 1386 2699 3179 3879 1340 4029 1949 2571 1831 2382 723 1673 2063 3334 1770 3176 637 3688 598 2290 2563 2408 2723 1488 568 2026 10294 1944.0500000000 151 10294 10 7 1943.4600000000 1944.7200000000 1.2600000000 398 4556 1.0000000000 1 1 1944.0500000000 100.0000000000 7 100 81.8571428571 False False 70 75 70 78 116 85 79 10295 1946.0200000000 151 10295 13 13 1945.6200000000 1946.7200000000 1.1000000000 399 394 0.2978723404 24 47 1946.0800000000 380.9146126364 13 100 274.5384615384 False False 425 998 223 64 347 57 119 73 326 375 60 65 437 10296 1977.1100000000 151 10296 50 44 1976.6300000000 1978.0200000000 1.3900000000 407 127 0.4000000000 10 10 1977.1200000000 100.0000000000 44 100 104.7272727272 False False 80 152 103 115 109 90 97 103 67 125 120 83 125 132 127 76 83 95 126 127 119 129 89 117 142 93 78 79 106 102 105 126 125 70 135 139 52 110 100 100 96 118 71 72 10297 1986.7600000000 151 10297 28 17 1985.9800000000 1987.3700000000 1.3900000000 411 12350 1.0000000000 1 1 1986.7600000000 100.0000000000 17 100 71.8823529411 False False 72 71 59 89 71 79 92 80 75 70 62 71 71 83 65 59 53 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 10298 1997.4200000000 151 10298 46 46 1997.0000000000 1997.7300000000 0.7300000000 413 453 0.8606557377 79 122 1997.3900000000 291.0601515477 46 100 1274.7391304347 False False 2250 2983 843 1029 1011 1555 1548 511 948 1800 1198 1084 870 1073 1511 2664 1577 1177 1263 2093 1083 1657 829 1174 1021 1789 1219 1464 1012 1320 1163 733 876 1181 971 924 1092 1482 527 976 1502 1882 1157 1024 893 699 10299 2070.7700000000 151 10299 50 48 2070.1600000000 2071.2200000000 1.0600000000 438 2840 55.0000000000 1 1 2070.7700000000 100.0000000000 48 100 227.8958333333 False False 213 431 236 264 235 228 227 257 180 196 245 206 252 251 166 311 247 280 243 294 147 278 250 289 214 232 218 314 253 171 222 197 141 186 156 254 203 188 139 323 130 238 220 207 233 209 155 210 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 10300 2078.5400000000 151 10300 48 48 2077.9100000000 2078.9500000000 1.0400000000 441 3994 0.8066298342 76 181 2078.5000000000 928.6034144473 48 100 3487.7708333333 False False 1884 4115 1835 3408 3563 3571 4263 3831 3345 3089 3499 3554 4557 3790 2626 4779 1973 4588 4484 4679 2918 4633 3454 3960 4696 4162 3528 4873 3616 2560 3390 1829 2563 2942 3955 3901 4045 3492 2626 4907 2197 3496 3428 1870 3534 3310 2116 3979 565ff3af-8afa-4ee9-9fc4-6b119784a5bb Uric acid Purine M000699 101 C5H4N4O3 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 69-93-2 ChEBI:17775 C00366 urate 18c9bf1b-a685-4b88-bab4-8661b23bf501 Uric acid (4TMS) A211006 101 C17H36N4O3Si4 True False False 1 10301 2089.7500000000 151 10301 47 36 2089.1300000000 2090.4100000000 1.2800000000 445 859 0.0952380952 39 63 2089.1400000000 222.8070410211 36 100 88.2500000000 False False 117 263 110 91 61 89 82 75 91 80 73 92 90 79 184 68 77 76 70 77 74 80 101 75 69 80 84 70 93 59 68 101 83 62 67 66 10302 2130.2100000000 151 10302 56 48 2129.4200000000 2130.8600000000 1.4400000000 456 5750 1.0000000000 1 1 2130.2100000000 100.0000000000 48 100 107.2291666666 False False 100 84 124 110 108 95 107 105 120 124 139 93 120 103 106 106 133 95 111 124 98 118 103 95 124 113 126 105 136 68 103 114 94 85 113 122 109 125 106 114 64 115 84 93 110 95 93 115 10303 2136.7400000000 151 10303 48 48 2136.1800000000 2137.2500000000 1.0700000000 457 1624 0.9180327868 58 61 2136.8000000000 113.4400735774 48 100 5337.1041666666 False False 5629 3540 5494 5976 5566 5711 4939 5558 5898 5294 5441 5182 5470 5918 5445 4872 4990 5643 4996 4674 5777 5297 5402 5052 5244 5369 5400 5192 5594 4861 5310 5659 5392 5569 5818 5513 5515 5947 5013 4669 3660 5526 5242 5210 5849 5532 5758 5575 10304 2200.0000000000 151 10304 81 51 2198.8900000000 2201.1600000000 2.2700000000 475 13969 1.0000000000 1 1 2200.0000000000 100.0000000000 51 100 91.8039215686 False False 88 96 97 97 94 97 105 109 93 64 111 107 79 78 65 100 84 116 106 106 92 91 95 107 103 80 89 95 93 107 102 98 80 91 87 80 90 83 67 103 76 74 65 84 92 80 122 85 111 98 70 4096305e-227b-4c61-950f-5e1837169053 NA A225003 101 True False False 1 10305 2243.3100000000 151 10305 48 48 2242.8600000000 2243.9100000000 1.0500000000 483 3304 0.9158878504 69 107 2243.3900000000 375.2901138931 48 100 1636.1250000000 False False 1467 2989 1995 1408 1545 1346 1699 2061 1273 2010 1607 1369 1441 1411 1851 2232 2013 1631 2000 1967 1934 2288 1737 1719 1112 1847 1561 1491 1401 1347 1433 1207 1682 1774 1427 1431 1435 1568 1731 1990 970 1140 1504 1409 1486 1667 1658 1270 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 10306 2278.2000000000 151 10306 49 49 2277.5000000000 2278.6800000000 1.1800000000 492 1494 0.8173913043 78 115 2278.2100000000 704.5591821513 49 100 4100.0408163265 False False 3677 4108 4386 4205 4173 4060 4682 4384 4067 4180 4763 4280 4535 4148 3820 4213 4519 4544 4365 4246 3793 4468 4550 5152 4034 4572 4477 4967 4331 3172 4463 3785 3606 4480 4085 4122 4243 4090 3468 4511 2772 66 4414 4458 3270 4438 4124 3606 4030 10307 2283.7900000000 151 10307 47 46 2283.1200000000 2284.3200000000 1.2000000000 493 2542 2.0000000000 1 1 2283.7900000000 100.0000000000 46 100 344.1304347826 False False 326 260 308 363 377 427 403 332 362 404 364 366 294 285 348 507 159 485 305 320 348 537 312 428 345 404 389 201 302 225 273 357 274 361 346 359 285 507 190 419 403 238 381 391 281 279 10308 2326.4000000000 151 10308 35 31 2325.8900000000 2327.0000000000 1.1100000000 505 1 0.2857142857 9 35 2326.5300000000 285.0060795100 31 100 172.3870967741 False False 193 123 69 155 396 266 155 96 441 249 208 63 290 61 85 112 84 296 85 183 168 94 441 66 78 61 105 211 102 349 59 10309 2352.0100000000 151 10309 59 48 2351.0900000000 2352.7200000000 1.6300000000 514 3642 0.6000000000 5 20 2352.0800000000 428.6873470579 48 100 191.5000000000 False False 321 688 557 120 190 139 150 195 171 123 208 141 163 120 94 177 538 195 174 199 173 230 192 253 85 172 162 183 73 278 121 239 149 109 119 118 165 110 159 188 115 180 148 277 117 203 116 95 10310 2400.4500000000 151 10310 20 17 2399.7300000000 2401.4300000000 1.7000000000 525 14762 1.0000000000 1 1 2400.4500000000 100.0000000000 17 100 66.5882352941 False False 68 73 78 68 59 66 72 54 101 72 58 56 67 70 55 59 56 10311 2616.6300000000 151 10311 47 47 2616.0500000000 2617.0900000000 1.0400000000 569 1283 56.0000000000 1 1 2616.6300000000 100.0000000000 47 100 4950.0212765957 False False 5199 4923 5291 4339 5031 4454 4580 4845 5067 5542 4365 4643 4845 5292 6199 4848 5208 4808 4830 5026 5742 4882 5257 4567 4336 4628 5091 4902 5688 5019 4529 5380 5595 5037 4112 4813 4613 4741 5659 4562 4494 4756 5102 4836 4617 5466 4892 10312 2620.1600000000 151 10312 24 23 2618.8600000000 2620.8800000000 2.0200000000 569 1128 0.4761904761 21 21 2619.6400000000 100.0000000000 23 100 2949.2608695652 False False 3412 2593 1195 4298 3274 2066 3247 5039 4593 3328 2803 4190 1723 4460 2843 516 1589 4411 2108 1783 1437 4415 2510 10313 2621.6200000000 151 10313 18 18 2621.3400000000 2622.4800000000 1.1400000000 569 1110 0.8181818181 25 44 2621.6300000000 375.9206050586 18 100 3873.3888888888 False False 1457 4281 4227 4246 4623 108 4124 4446 4844 4488 4384 3186 4475 3979 4157 4482 4025 4189 10314 2657.1200000000 151 10314 51 36 2655.7100000000 2658.2500000000 2.5400000000 580 3432 2.0000000000 1 1 2657.1200000000 100.0000000000 36 100 79.6111111111 False False 77 138 71 67 77 92 83 57 62 87 84 77 85 104 72 82 69 73 70 74 74 86 55 97 117 71 54 79 87 65 62 62 100 129 58 69 10315 2719.8100000000 151 10315 47 38 2719.1600000000 2720.8100000000 1.6500000000 598 8907 1.0000000000 1 1 2719.8100000000 100.0000000000 38 100 90.6052631578 False False 65 96 74 79 115 101 101 95 73 101 83 89 73 133 96 85 87 85 98 77 126 155 78 96 67 97 52 56 72 93 107 89 100 77 78 117 86 91 10316 2731.0600000000 151 10316 10 9 2730.6100000000 2731.4900000000 0.8800000000 600 2464 0.1250000000 26 32 2731.2900000000 111.2679117754 9 100 73.8888888888 False False 97 70 80 69 65 67 61 54 102 10317 2798.8600000000 151 10317 65 55 2798.2100000000 2800.0000000000 1.7900000000 617 14217 1.0000000000 1 1 2798.8600000000 100.0000000000 55 100 270.1818181818 False False 225 158 368 300 227 293 199 72 343 357 245 276 119 430 61 275 340 173 540 150 223 350 297 348 325 302 394 252 328 217 141 256 428 194 88 423 287 363 249 143 289 329 396 246 262 410 221 59 254 246 112 449 395 280 153 10318 3071.8700000000 151 10318 11 10 3071.1900000000 3072.7100000000 1.5200000000 670 12903 1.0000000000 1 1 3071.8700000000 100.0000000000 10 100 68.4000000000 False False 87 64 78 70 63 59 80 65 54 64 10319 3323.7000000000 151 10319 50 31 3322.3700000000 3325.0100000000 2.6400000000 754 2903 0.1025641025 28 39 3323.7000000000 140.4346508856 31 100 82.3548387096 False False 77 87 82 58 71 90 66 136 79 63 57 53 109 53 91 88 82 134 66 68 87 64 77 95 84 128 70 58 144 57 79 10320 956.3700000000 152 10320 26 26 955.7200000000 957.5700000000 1.8500000000 1 4808 2.5000000000 2 2 956.5300000000 100.0000000000 26 100 388.8076923076 False False 388 491 479 486 471 149 262 481 538 283 367 529 349 383 418 495 104 454 370 419 362 554 178 386 284 429 10321 958.3200000000 152 10321 15 13 957.9100000000 958.7900000000 0.8800000000 3 5814 9.0000000000 1 1 958.3200000000 100.0000000000 13 100 394.0000000000 False False 477 139 475 552 514 429 461 545 380 87 525 474 64 10322 1016.0900000000 152 10322 74 55 1013.5800000000 1018.1400000000 4.5600000000 24 8070 1.0000000000 1 1 1016.0900000000 100.0000000000 55 100 1858.0545454545 False False 2306 3442 1292 2233 3054 3353 1874 232 1502 782 1032 1227 513 1925 341 2623 2952 1539 3064 2868 1066 2391 1876 1277 1403 2958 1291 1554 2003 1348 2589 1742 2058 2574 1739 3140 2531 1330 1132 2667 2164 1705 1499 1779 3474 448 1145 161 1100 2220 1388 2546 1477 1804 2460 10323 1022.7700000000 152 10323 241 55 1018.9100000000 1028.3100000000 9.4000000000 27 6578 1.0000000000 1 1 1022.7700000000 100.0000000000 55 100 267.0000000000 False False 288 199 349 326 233 308 299 96 243 156 221 377 92 319 132 259 295 267 748 284 173 222 380 329 100 278 324 254 372 257 114 217 257 348 334 266 301 303 214 330 275 402 274 265 384 142 137 81 234 334 207 282 334 164 306 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 10324 1031.5000000000 152 10324 55 55 1031.2900000000 1032.3900000000 1.1000000000 29 3799 0.8846153846 1 26 1031.5000000000 20256.4126161220 55 100 56757.2545454546 False False 60769 93620 30324 75546 73158 46865 32976 15275 59377 23207 31179 90833 15076 75779 13544 72643 32853 80910 93483 27309 27788 68132 71577 68954 35725 86681 82376 84915 67264 70614 47147 77436 73001 73196 69752 55317 38049 40503 44050 80066 74987 82518 60564 66828 76964 17818 66054 10433 27006 29986 38327 73261 82546 61307 45781 10325 1049.9900000000 152 10325 53 45 1049.0200000000 1050.9800000000 1.9600000000 36 8106 0.6666666666 3 3 1050.0400000000 100.0000000000 45 100 128.6888888888 False False 188 116 167 92 130 106 130 71 110 82 143 113 185 82 113 112 171 129 93 147 194 168 195 178 70 180 168 90 92 113 135 104 127 99 170 134 154 95 102 72 88 99 134 173 177 467d3257-37e0-4666-b266-cf679bc6ce5a 3-Hydroxypyridine Alcohol (N-heterocycle) M000419 101 C5H5NO InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H 109-00-2 ChEBI:503883 e5053831-f47e-4dfc-8549-b5624e8cbfee Pyridine, 3-hydroxy- (1TMS) A114003 101 C8H13NOSi 41571-88-4 True False False 1 10326 1140.5000000000 152 10326 54 54 1139.8500000000 1141.5300000000 1.6800000000 71 3032 1.0000000000 1 4 1140.5000000000 742.5733816245 54 100 3291.3888888888 False False 3347 2072 4320 3525 3407 2808 1038 3040 1699 2526 4745 1111 4441 1899 4024 3501 4083 4097 3241 2577 3444 3188 3640 2119 4436 4479 4723 3451 3289 3386 3948 3619 4179 3564 3588 3366 3386 2435 3993 3608 4158 3172 3231 4198 1437 3104 1080 3428 3380 2847 3681 4353 3090 3234 a1e9a648-09ac-4fc9-a7af-37534d102469 4-Hydroxypyridine Alcohol (N-heterocycle) M000436 101 C5H5NO InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7) 626-64-2 ChEBI:503881 d5ba668f-f28d-4634-ad39-cd92564bfd4a Pyridine, 4-hydroxy- (1TMS) A117003 101 C8H13NOSi True False False 1 10327 1157.8900000000 152 10327 54 54 1157.2900000000 1159.4500000000 2.1600000000 77 7299 1.0000000000 1 3 1157.8200000000 736.5648791926 54 100 2247.5185185185 False False 2125 3125 1892 2725 2500 2450 2308 490 2077 779 1451 2862 461 2907 2538 2976 2813 2803 2768 955 2374 2433 2409 1308 2971 2907 3006 2397 2260 2440 2659 2555 2469 2403 2515 2160 2447 1555 2581 2463 2923 2185 2153 2717 669 2159 574 2714 2890 1272 2580 2976 1969 2268 10328 1178.5500000000 152 10328 39 35 1178.0000000000 1179.5300000000 1.5300000000 86 3785 1.0000000000 1 2 1178.5300000000 100.0000000000 35 100 219.0285714285 False False 316 172 175 213 168 267 169 91 113 72 264 386 400 323 486 394 248 235 307 368 83 257 147 245 116 244 102 253 274 90 100 263 151 51 123 10329 1185.3000000000 152 10329 55 37 1184.2500000000 1186.6400000000 2.3900000000 88 9854 1.0000000000 1 1 1185.3000000000 100.0000000000 37 100 87.0270270270 False False 110 86 96 93 115 67 88 87 68 84 91 71 71 88 105 57 96 63 106 118 84 100 51 117 101 51 73 73 100 89 80 82 86 71 113 119 70 10330 1196.7100000000 152 10330 13 11 1196.3500000000 1197.3400000000 0.9900000000 91 3753 0.5000000000 3 6 1196.7600000000 105.5649963562 11 100 101.0909090909 False False 109 61 207 78 65 80 69 89 132 114 108 10331 1253.0500000000 152 10331 11 9 1252.7400000000 1253.5500000000 0.8100000000 114 7320 1.0000000000 1 1 1253.0500000000 100.0000000000 9 100 69.6666666666 False False 67 65 66 67 79 69 59 54 101 10332 1262.3200000000 152 10332 42 40 1261.5900000000 1262.7900000000 1.2000000000 118 6133 1.0000000000 1 1 1262.3200000000 100.0000000000 40 100 209.9500000000 False False 74 338 130 137 86 73 175 460 63 110 142 247 666 194 100 61 466 98 191 120 119 217 100 218 293 369 372 338 197 90 410 104 60 291 154 125 126 221 564 99 10333 1296.5000000000 152 10333 33 30 1296.1100000000 1297.3400000000 1.2300000000 130 2006 2.0000000000 1 1 1296.5000000000 100.0000000000 30 100 319.3000000000 False False 127 258 1008 74 190 628 121 122 65 1079 1242 190 284 139 352 154 130 478 124 131 211 417 106 211 111 676 663 102 70 116 10334 1312.7600000000 152 10334 62 41 1312.0000000000 1313.7800000000 1.7800000000 137 10455 1.0000000000 1 2 1312.6800000000 156.6988903411 41 100 80.9268292682 False False 71 93 60 74 73 99 70 56 76 94 111 111 77 95 91 88 69 81 111 68 81 69 90 67 88 81 81 76 66 60 77 68 76 81 75 108 110 62 95 84 55 10335 1319.0400000000 152 10335 27 22 1318.2600000000 1319.7200000000 1.4600000000 140 7849 0.4000000000 3 5 1319.1800000000 108.6664278227 22 100 68.5909090909 False False 69 62 65 61 65 72 61 58 61 108 60 83 70 74 58 73 69 71 62 75 69 63 10336 1347.1800000000 152 10336 47 42 1346.6600000000 1347.7700000000 1.1100000000 153 9268 1.0000000000 1 1 1347.1800000000 100.0000000000 42 100 109.8333333333 False False 100 167 135 130 75 92 82 114 131 95 87 133 121 93 110 91 119 116 121 110 118 107 98 95 142 116 105 92 105 151 80 122 84 116 100 120 88 100 88 150 102 112 10337 1350.2200000000 152 10337 8 8 1349.9500000000 1350.5400000000 0.5900000000 154 4220 0.5454545454 6 11 1350.1100000000 100.0000000000 8 100 106.1250000000 False False 60 109 180 169 59 68 99 105 10338 1370.7200000000 152 10338 54 46 1370.3000000000 1371.3400000000 1.0400000000 162 6661 1.0000000000 1 2 1370.7500000000 107.1175532184 46 100 119.7173913043 False False 160 82 116 149 137 79 97 96 144 152 134 148 112 150 125 81 84 84 68 144 148 137 133 111 128 113 128 92 120 146 84 130 90 135 114 176 99 101 78 66 153 156 149 173 102 103 10339 1452.1200000000 152 10339 59 54 1451.6500000000 1452.6200000000 0.9700000000 201 4537 1.0000000000 1 1 1452.1200000000 100.0000000000 54 100 118.2777777777 False False 133 110 137 150 115 132 130 100 123 102 109 105 99 134 153 132 138 131 76 133 108 140 111 140 91 105 121 100 133 107 114 121 130 112 108 124 130 148 119 101 123 106 161 65 123 118 89 105 127 97 129 130 108 101 10340 1462.9200000000 152 10340 48 48 1462.6100000000 1463.4100000000 0.8000000000 206 1057 46.0000000000 1 1 1462.9200000000 100.0000000000 48 100 685.8333333333 False False 459 805 693 629 770 779 780 770 523 871 800 630 718 681 712 1199 523 674 957 1119 763 1255 711 603 603 836 719 534 531 446 635 337 593 527 500 675 600 665 685 907 476 641 758 398 773 568 506 583 10341 1475.7200000000 152 10341 49 49 1475.3500000000 1476.3800000000 1.0300000000 211 626 16.2500000000 4 4 1475.7500000000 100.0000000000 49 100 606.6734693877 False False 239 446 328 501 574 547 295 289 583 1916 431 90 349 398 797 1929 458 255 386 287 348 1996 343 855 577 363 234 760 335 483 122 508 132 1618 755 498 360 495 245 1792 374 1304 415 484 198 418 669 1526 422 10342 1522.5400000000 152 10342 36 27 1521.7400000000 1523.0800000000 1.3400000000 232 12301 1.0000000000 1 1 1522.5400000000 100.0000000000 27 100 83.0000000000 False False 73 74 94 73 84 93 122 71 61 84 77 109 67 59 65 98 70 76 72 85 84 69 116 71 72 109 113 10343 1527.7700000000 152 10343 33 24 1527.0900000000 1528.6500000000 1.5600000000 234 4180 2.0000000000 1 1 1527.7700000000 100.0000000000 24 100 81.0416666666 False False 95 62 61 78 98 102 132 72 81 100 84 57 65 85 77 62 80 74 91 88 61 58 67 115 10344 1570.4200000000 152 10344 54 41 1569.6200000000 1571.0300000000 1.4100000000 256 71 4.0000000000 1 1 1570.4200000000 100.0000000000 41 100 89.6097560975 False False 79 100 65 77 89 106 65 67 61 67 121 75 91 152 192 104 86 58 115 75 80 93 103 76 207 92 61 78 91 67 85 76 73 84 121 83 67 77 77 73 65 10345 1583.6000000000 152 10345 23 17 1583.0700000000 1583.9400000000 0.8700000000 262 2564 6.3333333333 3 3 1583.5600000000 100.0000000000 17 100 98.4705882352 False False 79 150 64 126 85 93 118 141 76 101 116 77 70 133 69 125 51 10346 1612.3400000000 152 10346 44 33 1611.4700000000 1612.8900000000 1.4200000000 276 348 0.4000000000 5 15 1612.3800000000 187.3020702086 33 100 96.8181818181 False False 109 67 101 116 100 76 68 83 70 165 188 99 120 65 89 73 87 76 55 97 246 74 68 78 75 63 100 130 126 60 121 71 79 10347 1631.3700000000 152 10347 40 29 1630.7900000000 1632.0100000000 1.2200000000 284 3070 3.0000000000 1 1 1631.3700000000 100.0000000000 29 100 121.3448275862 False False 91 71 92 68 189 111 160 148 96 88 109 129 83 81 97 118 77 155 102 106 115 147 117 250 266 94 98 109 152 10348 1644.8800000000 152 10348 56 47 1644.0000000000 1645.5200000000 1.5200000000 289 836 9.0000000000 1 1 1644.8800000000 100.0000000000 47 100 208.6595744680 False False 272 337 193 120 203 219 317 230 131 85 242 174 253 130 275 307 283 298 378 106 235 116 248 164 312 111 252 141 268 281 222 80 82 103 220 163 338 81 293 61 286 231 255 373 154 61 123 10349 1698.4800000000 152 10349 12 11 1697.8900000000 1698.8100000000 0.9200000000 315 3187 0.1739130434 21 23 1698.6900000000 110.8856694986 11 100 74.9090909090 False False 123 66 69 94 94 51 59 67 79 59 63 10350 1707.7600000000 152 10350 56 53 1707.3100000000 1708.2000000000 0.8900000000 319 12771 1.0000000000 1 1 1707.7600000000 100.0000000000 53 100 158.5094339622 False False 153 143 132 172 148 151 138 117 183 110 143 161 61 197 181 155 187 135 177 140 151 159 144 106 177 153 188 176 145 172 194 180 165 147 180 167 173 158 157 189 189 158 121 161 125 141 179 193 150 171 218 168 162 10351 1756.3600000000 152 10351 48 38 1755.5300000000 1757.1100000000 1.5800000000 337 9130 1.0000000000 1 1 1756.3600000000 100.0000000000 38 100 87.4210526315 False False 106 157 98 61 57 68 105 68 55 113 110 85 70 70 156 91 119 64 66 92 65 60 86 51 121 104 83 121 90 80 94 57 126 85 74 76 69 69 10352 1789.2100000000 152 10352 13 10 1788.3000000000 1790.0700000000 1.7700000000 345 7667 1.0000000000 1 1 1789.2100000000 100.0000000000 10 100 73.3000000000 False False 82 84 112 53 52 69 84 55 58 84 10353 1801.0700000000 152 10353 83 52 1799.7600000000 1802.6200000000 2.8600000000 347 6342 1.0000000000 1 1 1801.0700000000 100.0000000000 52 100 249.9615384615 False False 158 68 268 349 460 192 159 149 186 532 516 197 151 209 223 200 192 463 130 208 174 166 153 596 143 499 251 142 67 282 89 262 117 283 211 690 280 264 127 268 175 471 174 194 197 207 194 193 110 339 470 200 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 10354 1811.6200000000 152 10354 48 48 1811.2100000000 1812.6500000000 1.4400000000 348 162 0.9237288135 118 118 1811.6000000000 100.0000000000 48 100 788.6875000000 False False 748 736 732 695 706 702 718 738 835 1077 726 713 763 798 1184 761 700 716 729 730 1041 710 981 783 688 711 726 741 677 720 702 752 1069 821 866 765 734 738 1109 750 923 647 737 795 747 939 835 643 10355 1815.6500000000 152 10355 29 29 1814.8500000000 1816.7600000000 1.9100000000 348 194 4.0000000000 1 1 1815.6500000000 100.0000000000 29 100 584.4827586206 False False 569 736 435 504 258 606 744 579 553 750 581 656 673 710 751 535 507 659 556 615 496 629 579 620 612 505 430 585 517 10356 1839.7200000000 152 10356 47 38 1839.1100000000 1840.6200000000 1.5100000000 358 13249 1.0000000000 1 1 1839.7200000000 100.0000000000 38 100 87.4210526315 False False 72 157 77 88 96 109 117 59 97 80 75 85 75 54 97 73 129 95 80 91 95 92 75 92 89 56 101 113 98 56 84 55 82 128 97 85 62 56 10357 1848.4600000000 152 10357 51 41 1847.6800000000 1849.0600000000 1.3800000000 362 2150 0.1851851851 25 54 1848.5500000000 238.9122527295 41 100 108.8780487804 False False 108 352 154 63 75 80 73 56 134 112 100 77 60 533 143 51 74 167 64 75 125 76 66 96 133 129 102 140 59 63 82 57 116 86 70 73 114 59 100 68 99 10358 1857.6700000000 152 10358 40 30 1856.9400000000 1858.0400000000 1.1000000000 365 2281 0.1923076923 12 26 1857.6600000000 192.1934336669 30 100 112.1333333333 False False 121 238 132 65 71 116 80 102 98 67 475 96 83 139 87 78 117 102 82 136 64 84 126 65 93 95 84 98 102 68 10359 1874.6600000000 152 10359 55 42 1873.7900000000 1875.4900000000 1.7000000000 372 771 6.0000000000 1 1 1874.6600000000 100.0000000000 42 100 113.2857142857 False False 158 328 148 63 79 68 108 86 67 83 89 80 108 492 269 73 52 119 63 91 135 63 74 87 194 129 78 148 123 51 84 67 68 106 72 78 99 149 69 81 111 68 10360 1900.0000000000 152 10360 55 55 1899.6600000000 1900.5200000000 0.8600000000 382 8394 1.0000000000 1 1 1900.0000000000 100.0000000000 55 100 336.6181818181 False False 375 350 303 392 335 369 283 271 350 311 299 348 215 388 281 364 332 289 377 331 327 373 364 340 316 376 389 422 409 264 323 409 360 346 340 370 383 298 362 337 356 360 324 352 359 301 308 287 380 322 316 246 400 313 219 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 10361 1916.2600000000 152 10361 21 17 1915.6800000000 1916.9900000000 1.3100000000 387 2723 0.2093023255 50 86 1916.2800000000 280.8479661303 17 100 213.4705882352 False False 430 829 199 116 55 91 62 295 109 117 110 108 307 383 73 84 261 10362 1939.9000000000 152 10362 48 48 1939.2500000000 1940.6000000000 1.3500000000 397 1431 90.0000000000 1 1 1939.9000000000 100.0000000000 48 100 520.4166666666 False False 625 825 508 437 497 534 710 685 267 182 567 474 713 340 186 768 417 905 888 1049 175 900 302 446 676 860 390 884 390 583 439 480 162 364 431 654 364 759 148 875 138 462 579 545 577 257 122 441 10363 1997.4100000000 152 10363 51 46 1996.6000000000 1998.2400000000 1.6400000000 413 469 5.3333333333 5 6 1997.4200000000 107.1441019043 46 100 199.3695652173 False False 315 688 466 133 159 130 216 184 163 260 162 181 120 161 207 434 216 164 69 184 321 185 254 140 193 169 277 178 215 151 162 180 131 125 103 129 163 211 73 169 195 292 178 157 99 109 10364 2070.7100000000 152 10364 59 45 2069.9800000000 2071.7100000000 1.7300000000 438 2817 0.2500000000 1 12 2070.7200000000 186.2287876396 45 100 92.0888888888 False False 63 179 107 102 83 88 118 96 53 91 114 74 105 94 71 111 99 115 106 113 62 95 96 122 103 101 79 105 74 89 84 63 69 112 75 89 84 97 73 73 110 71 82 60 94 10365 2078.5400000000 152 10365 47 47 2078.0000000000 2079.1700000000 1.1700000000 441 4044 45.0000000000 1 2 2078.5200000000 155.7107026947 47 100 702.1063829787 False False 422 761 630 739 722 896 732 715 585 711 789 908 790 574 935 387 868 875 886 565 834 738 828 812 911 635 1174 735 483 683 352 540 533 771 814 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710 575 584 595 575 516 713 681 786 599 684 652 465 10369 2243.3000000000 152 10369 50 48 2242.8500000000 2244.1200000000 1.2700000000 483 3329 33.0000000000 1 1 2243.3000000000 100.0000000000 48 100 276.2500000000 False False 261 498 278 220 297 285 302 348 250 331 275 205 209 245 323 327 359 306 308 324 294 381 287 271 200 340 267 263 195 251 243 215 260 311 265 279 253 280 268 300 178 224 232 207 285 287 276 197 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 10370 2278.2300000000 152 10370 49 49 2277.3800000000 2278.7700000000 1.3900000000 492 1494 0.8173913043 17 115 2278.2100000000 3570.3810628630 49 100 21711.6734693878 False False 18834 20654 22390 21546 22317 21212 23244 24024 22146 21986 24737 23510 24394 22386 19802 23403 23322 23660 24529 23972 19492 25096 23312 25551 21101 24734 23792 25706 23625 16582 23571 19372 18903 23372 22341 23798 22609 23243 19376 24272 13493 76 22547 23851 15790 22386 23475 18583 21755 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 10371 2283.7000000000 152 10371 47 47 2283.1700000000 2284.2000000000 1.0300000000 493 2494 0.6338028169 23 71 2283.7700000000 800.1484257148 47 100 2397.4893617021 False False 2042 2145 2301 2431 2447 2977 2603 2231 2248 2665 2391 2713 2103 1894 3400 2475 2977 2510 3792 1991 2928 2327 3266 2048 2504 2430 2739 2398 1578 2508 1781 1947 2155 2332 2483 2644 2212 1853 2943 1308 2594 2455 1648 2553 2596 1955 2161 10372 2342.4000000000 152 10372 54 40 2341.7000000000 2343.2700000000 1.5700000000 512 11722 1.0000000000 1 1 2342.4000000000 100.0000000000 40 100 84.8750000000 False False 118 86 96 59 75 87 61 86 74 73 113 90 127 88 78 86 86 60 111 97 72 98 87 95 81 70 95 58 65 97 77 64 55 107 121 66 97 61 89 89 10373 2616.6300000000 152 10373 47 47 2616.0500000000 2617.1800000000 1.1300000000 569 1274 2.0000000000 1 1 2616.6300000000 100.0000000000 47 100 872.0425531914 False False 894 859 894 780 873 761 806 824 763 890 829 912 841 969 1107 788 860 867 803 830 1140 817 937 763 823 808 813 851 1037 874 795 869 997 1018 649 768 745 748 1098 806 759 945 838 975 973 1009 981 10374 2619.2600000000 152 10374 11 11 2619.0500000000 2619.8000000000 0.7500000000 569 1138 1.6666666666 3 3 2619.6200000000 100.0000000000 11 100 721.0000000000 False False 522 640 995 1024 812 219 744 745 913 483 834 10375 2621.6200000000 152 10375 14 14 2621.3400000000 2622.1800000000 0.8400000000 569 7881 1.0000000000 1 1 2621.6200000000 100.0000000000 14 100 653.0000000000 False False 481 682 603 701 746 682 741 709 710 676 670 683 550 508 10376 2800.0000000000 152 10376 56 55 2799.4600000000 2800.5400000000 1.0800000000 617 4135 3.0000000000 1 1 2800.0000000000 100.0000000000 55 100 503.8727272727 False False 592 475 536 535 420 495 453 332 608 613 522 487 300 609 398 603 592 520 702 353 391 598 488 577 629 575 528 496 606 533 377 532 493 492 471 555 548 574 496 337 365 543 558 502 450 605 377 336 497 450 437 644 639 475 394 10377 3199.8900000000 152 10377 65 50 3199.3500000000 3200.9400000000 1.5900000000 712 4714 1.0000000000 1 1 3199.8900000000 100.0000000000 50 100 165.9200000000 False False 184 85 287 194 118 254 82 233 251 132 91 62 93 162 232 76 232 175 83 202 249 77 258 200 107 162 185 101 214 228 115 175 149 203 262 87 179 218 328 81 83 206 92 58 97 104 241 230 271 108 10378 1016.2100000000 153 10378 57 52 1014.6200000000 1018.2000000000 3.5800000000 24 14571 1.0000000000 1 1 1016.2100000000 100.0000000000 52 100 250.4230769230 False False 251 490 202 342 337 462 223 220 100 144 149 69 381 60 344 398 208 380 375 134 309 131 173 425 220 217 295 157 100 223 283 291 287 434 276 155 138 371 296 210 204 200 406 66 153 173 279 175 320 255 246 285 10379 1020.9600000000 153 10379 13 10 1020.1700000000 1021.5900000000 1.4200000000 26 13404 1.0000000000 1 1 1020.9600000000 100.0000000000 10 100 71.3000000000 False False 70 84 64 83 86 73 60 59 67 67 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 10380 1031.4900000000 153 10380 55 55 1031.2500000000 1032.2100000000 0.9600000000 29 3799 0.8846153846 3 26 1031.5000000000 2727.3414967299 55 100 7660.6363636363 False False 8089 12908 3965 10104 9948 6343 4320 2076 8156 3119 4178 12022 1959 10430 1743 9416 4601 11011 12115 3752 3728 9413 9439 9038 4873 12309 11142 11581 9103 9648 6475 10796 9815 10094 9456 7449 4966 5592 5800 10543 10191 11798 8293 8743 10169 2330 8723 1459 3573 3975 5147 9792 11428 8124 6075 10381 1049.9300000000 153 10381 10 9 1049.4100000000 1050.2500000000 0.8400000000 36 11037 1.0000000000 1 1 1049.9300000000 100.0000000000 9 100 69.6666666666 False False 79 61 91 57 92 60 71 55 61 10382 1132.0700000000 153 10382 39 31 1130.8700000000 1133.0400000000 2.1700000000 70 1863 0.5000000000 2 4 1131.7800000000 136.0007077543 31 100 82.6129032258 False False 57 70 69 97 68 189 82 81 90 64 71 68 77 84 89 77 65 52 91 54 82 96 72 71 79 107 73 82 98 114 92 467d3257-37e0-4666-b266-cf679bc6ce5a 3-Hydroxypyridine Alcohol (N-heterocycle) M000419 101 C5H5NO InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H 109-00-2 ChEBI:503883 e5053831-f47e-4dfc-8549-b5624e8cbfee Pyridine, 3-hydroxy- (1TMS) A114003 101 C8H13NOSi 41571-88-4 True False False 1 10383 1140.5000000000 153 10383 55 54 1139.7900000000 1141.5900000000 1.8000000000 71 3032 1.0000000000 3 4 1140.5000000000 100.9521669398 54 100 446.0185185185 False False 476 368 605 478 426 377 141 443 222 335 624 161 561 270 426 497 535 615 452 349 455 410 500 298 614 636 686 490 431 464 453 524 573 481 468 490 461 274 538 558 560 431 459 557 218 366 142 433 543 342 510 562 357 440 a1e9a648-09ac-4fc9-a7af-37534d102469 4-Hydroxypyridine Alcohol (N-heterocycle) M000436 101 C5H5NO InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7) 626-64-2 ChEBI:503881 d5ba668f-f28d-4634-ad39-cd92564bfd4a Pyridine, 4-hydroxy- (1TMS) A117003 101 C8H13NOSi True False False 1 10384 1157.8200000000 153 10384 52 52 1157.2500000000 1159.1300000000 1.8800000000 77 7299 1.0000000000 3 3 1157.8200000000 100.0000000000 52 100 315.1153846153 False False 291 460 242 340 348 341 299 80 272 87 203 383 403 374 408 396 365 408 326 314 311 171 358 422 423 336 323 328 323 327 320 301 325 313 334 215 349 334 421 318 274 390 99 281 68 369 407 199 368 417 284 338 10385 1178.7000000000 153 10385 26 18 1178.0900000000 1179.5700000000 1.4800000000 86 5828 1.0000000000 2 2 1178.6500000000 100.0000000000 18 100 94.8888888888 False False 83 76 86 124 134 90 178 112 75 56 103 93 83 85 75 67 74 114 10386 1248.9200000000 153 10386 26 19 1248.4000000000 1249.7100000000 1.3100000000 113 15174 1.0000000000 1 1 1248.9200000000 100.0000000000 19 100 72.3684210526 False False 79 86 73 81 73 56 90 73 54 67 63 66 61 73 71 95 71 64 79 10387 1262.2900000000 153 10387 49 47 1261.8900000000 1263.0700000000 1.1800000000 118 2059 2.0000000000 1 1 1262.2900000000 100.0000000000 47 100 235.8510638297 False False 97 56 412 135 190 129 91 213 465 87 146 152 275 779 282 56 138 108 103 553 121 347 78 128 142 324 75 244 341 74 500 591 351 104 272 141 508 140 69 301 162 167 72 166 291 765 144 10388 1276.7400000000 153 10388 34 28 1276.2600000000 1277.1600000000 0.9000000000 125 10368 1.0000000000 1 1 1276.7400000000 100.0000000000 28 100 91.9642857142 False False 58 131 158 110 62 98 118 55 122 53 64 194 61 77 53 71 68 140 58 92 72 64 90 65 84 124 157 76 10389 1283.2200000000 153 10389 48 42 1282.4800000000 1283.9700000000 1.4900000000 126 9112 1.0000000000 1 1 1283.2200000000 100.0000000000 42 100 122.0476190476 False False 73 79 157 62 91 220 74 123 90 102 77 97 72 207 72 112 195 186 108 92 76 241 109 105 102 100 82 137 58 113 214 73 121 176 103 80 154 96 183 155 224 135 10390 1295.2900000000 153 10390 69 55 1294.6200000000 1296.2100000000 1.5900000000 130 7817 1.0000000000 1 1 1295.2900000000 100.0000000000 55 100 132.4000000000 False False 107 158 266 124 146 111 219 112 96 75 176 130 139 112 84 109 299 106 127 294 103 135 125 99 152 155 125 138 78 146 179 92 116 120 141 101 147 85 79 141 112 90 84 132 135 67 143 149 215 121 158 113 82 77 157 10391 1322.1600000000 153 10391 12 11 1321.7600000000 1322.8700000000 1.1100000000 142 6427 1.0000000000 1 1 1322.1600000000 100.0000000000 11 100 64.0000000000 False False 70 73 62 72 72 60 60 58 66 60 51 10392 1347.2000000000 153 10392 51 48 1346.7700000000 1347.5500000000 0.7800000000 153 4510 1.0000000000 1 1 1347.2000000000 100.0000000000 48 100 151.7500000000 False False 166 206 108 210 144 124 149 113 86 183 195 149 155 209 155 109 183 170 164 94 157 197 196 182 150 134 167 212 121 145 156 111 145 92 206 158 214 114 151 124 111 145 177 80 135 155 117 160 a740a769-d4df-406c-9771-a8916684f667 Alanine, 3-cyano- Acid (Amino) M000466 101 L- C4H6N2O2 InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 6232-19-5 ChEBI:16934 C02512 6f2e852b-153f-42ae-b3be-77899515bfc5 Alanine, 3-cyano- (2TMS) A138005 101 C10H22N2O2Si2 True False False 1 10393 1368.4900000000 153 10393 9 8 1368.2700000000 1369.2500000000 0.9800000000 161 2867 0.4000000000 10 10 1368.4500000000 100.0000000000 8 100 85.0000000000 False False 66 58 73 109 131 55 93 95 10394 1370.7800000000 153 10394 28 25 1370.4000000000 1371.3600000000 0.9600000000 162 13337 1.0000000000 1 1 1370.7800000000 100.0000000000 25 100 110.5200000000 False False 82 145 85 107 95 121 107 119 145 121 88 135 110 73 126 68 85 83 121 168 92 90 106 140 151 10395 1390.1900000000 153 10395 19 16 1389.6900000000 1390.4400000000 0.7500000000 171 5778 0.4000000000 3 5 1390.0800000000 108.5055146298 16 100 65.5000000000 False False 109 56 76 58 52 69 73 58 56 52 66 72 59 72 60 60 10396 1408.8600000000 153 10396 66 50 1408.1500000000 1409.5400000000 1.3900000000 181 10980 1.0000000000 1 1 1408.8600000000 100.0000000000 50 100 76.5600000000 False False 79 83 75 90 84 92 70 101 89 68 65 59 78 98 59 71 90 75 97 70 114 63 70 61 60 83 82 87 60 66 71 59 66 92 70 73 58 65 72 101 86 57 85 91 112 82 53 60 56 80 10397 1418.4900000000 153 10397 64 55 1417.9700000000 1418.9600000000 0.9900000000 187 9759 1.0000000000 1 1 1418.4900000000 100.0000000000 55 100 154.9818181818 False False 155 196 157 168 176 175 198 141 153 106 183 95 112 195 171 157 206 131 79 182 197 174 132 185 161 103 142 158 163 147 130 140 163 141 171 152 189 215 173 106 151 113 198 58 167 153 137 149 204 180 188 156 132 97 163 10398 1428.4000000000 153 10398 50 43 1427.7600000000 1429.0700000000 1.3100000000 192 8486 1.0000000000 1 1 1428.4000000000 100.0000000000 43 100 72.4186046511 False False 61 56 51 81 73 99 79 73 61 62 68 86 102 70 75 97 83 74 68 68 71 74 84 73 57 56 69 71 81 83 60 77 65 54 66 81 80 82 73 71 74 55 70 10399 1455.4500000000 153 10399 56 55 1455.1100000000 1455.8000000000 0.6900000000 202 4800 16.0000000000 1 1 1455.4500000000 100.0000000000 55 100 195.6000000000 False False 182 248 257 201 185 236 251 173 228 127 205 110 181 203 206 183 238 154 84 251 224 216 231 226 230 111 230 206 215 172 239 203 218 147 224 195 248 225 165 156 223 210 229 68 199 145 101 230 202 249 231 208 212 65 202 10400 1462.9200000000 153 10400 49 48 1462.5900000000 1463.3600000000 0.7700000000 206 1012 48.0000000000 1 1 1462.9200000000 100.0000000000 48 100 396.3958333333 False False 251 469 375 335 445 434 456 455 331 519 543 360 427 391 388 778 280 450 459 644 463 767 404 311 358 538 391 315 324 299 299 180 345 313 305 420 300 362 392 484 228 419 418 248 462 296 253 343 10401 1475.7300000000 153 10401 51 49 1475.1900000000 1476.5500000000 1.3600000000 211 671 9.0000000000 1 2 1475.7600000000 109.9954570396 49 100 325.0000000000 False False 119 236 149 255 274 242 163 164 316 973 203 79 206 216 457 1029 242 167 223 127 218 1123 231 454 301 199 128 373 199 274 66 263 60 922 422 254 166 198 138 914 188 730 227 223 121 233 331 864 265 10402 1500.0600000000 153 10402 58 47 1499.5100000000 1500.8500000000 1.3400000000 221 13926 1.0000000000 1 1 1500.0600000000 100.0000000000 47 100 87.6170212765 False False 84 108 169 108 71 108 65 59 65 78 99 106 138 60 78 177 80 67 70 76 94 90 82 80 79 105 65 76 84 91 95 108 72 64 79 69 93 75 63 58 156 97 67 78 89 77 66 10403 1523.0300000000 153 10403 59 49 1522.3300000000 1523.6400000000 1.3100000000 232 12775 1.0000000000 1 1 1523.0300000000 100.0000000000 49 100 150.8775510204 False False 119 188 176 101 103 265 137 200 61 117 128 113 139 169 249 138 212 208 125 232 118 140 85 287 159 163 89 111 71 128 130 102 217 230 136 142 178 184 93 107 90 216 108 118 55 155 190 258 153 10404 1528.0200000000 153 10404 15 13 1527.4600000000 1528.4400000000 0.9800000000 234 7089 0.6666666666 2 3 1528.0200000000 103.1067149548 13 100 71.0769230769 False False 79 101 54 107 69 75 80 53 56 54 65 53 78 10405 1570.3000000000 153 10405 40 27 1569.1200000000 1570.9400000000 1.8200000000 256 68 15.0000000000 2 2 1570.3900000000 100.0000000000 27 100 84.7037037037 False False 65 68 69 88 71 62 67 71 67 99 147 152 121 123 52 88 157 72 85 60 58 58 71 99 82 69 66 10406 1599.2800000000 153 10406 8 8 1599.0700000000 1599.5100000000 0.4400000000 272 6314 0.5000000000 4 4 1599.3500000000 100.0000000000 8 100 65.7500000000 False False 77 64 61 75 54 82 53 60 10407 1613.2500000000 153 10407 62 44 1612.3500000000 1614.1100000000 1.7600000000 276 4261 1.0000000000 1 1 1613.2500000000 100.0000000000 44 100 110.6818181818 False False 83 127 71 114 130 92 69 135 142 124 159 125 102 194 80 82 100 90 134 124 94 76 88 106 98 113 85 83 88 81 238 164 118 60 73 103 89 99 138 137 105 136 98 123 10408 1644.9100000000 153 10408 53 47 1644.4000000000 1645.3100000000 0.9100000000 289 834 0.8888888888 6 9 1644.8900000000 129.9426824957 47 100 205.3191489361 False False 247 346 170 118 266 200 283 188 118 119 251 216 184 126 74 316 335 274 316 407 96 213 111 253 176 309 118 232 149 255 226 254 88 69 91 236 143 281 86 279 275 223 207 390 158 60 118 10409 1665.0800000000 153 10409 48 45 1664.4900000000 1665.5300000000 1.0400000000 296 2440 8.0000000000 1 1 1665.0800000000 100.0000000000 45 100 217.9333333333 False False 97 468 198 215 302 194 176 163 213 191 183 303 172 289 326 88 142 93 218 309 132 392 344 189 179 299 81 99 307 57 397 264 193 215 217 202 131 154 239 320 237 155 318 234 112 10410 1681.5600000000 153 10410 12 10 1681.2200000000 1682.1300000000 0.9100000000 304 12014 1.0000000000 1 1 1681.5600000000 100.0000000000 10 100 65.5000000000 False False 78 69 70 73 58 57 64 68 58 60 10411 1702.5200000000 153 10411 15 13 1701.9300000000 1702.9000000000 0.9700000000 316 5190 0.6666666666 3 3 1702.3800000000 100.0000000000 13 100 76.2307692307 False False 68 91 65 84 67 65 69 114 75 59 86 66 82 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 10412 1707.8100000000 153 10412 53 53 1707.3900000000 1708.1000000000 0.7100000000 319 3473 0.9818181818 52 55 1707.7700000000 138.9568138134 53 100 362.5471698113 False True 387 431 378 414 366 391 368 229 409 248 313 362 155 394 447 409 379 390 362 279 387 407 330 218 410 406 401 436 363 327 392 405 363 420 384 397 343 334 364 406 431 383 344 369 229 302 396 384 312 376 391 341 353 10413 1765.6000000000 153 10413 10 9 1765.2400000000 1766.1400000000 0.9000000000 339 9577 1.0000000000 1 1 1765.6000000000 100.0000000000 9 100 68.5555555555 False False 67 54 96 55 81 57 57 78 72 10414 1800.1300000000 153 10414 55 54 1799.8100000000 1800.5400000000 0.7300000000 347 4899 1.0000000000 1 1 1800.1300000000 100.0000000000 54 100 401.1111111111 False False 376 355 204 534 277 385 442 318 491 461 347 362 453 411 448 496 375 375 473 527 280 399 473 421 324 444 407 323 351 321 485 359 434 411 423 526 405 393 394 468 465 446 302 354 446 285 423 433 428 370 409 370 412 366 10415 1803.6600000000 153 10415 10 9 1803.0200000000 1804.1600000000 1.1400000000 347 6639 1.0000000000 1 1 1803.6600000000 100.0000000000 9 100 173.1111111111 False False 162 597 65 334 85 92 100 61 62 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 10416 1811.6000000000 153 10416 48 48 1811.3300000000 1812.5800000000 1.2500000000 348 162 0.9237288135 74 118 1811.6000000000 479.3381591613 48 100 3767.6250000000 False False 3599 3658 3708 3276 3487 3242 3560 3697 3766 4573 3667 3230 3595 3564 5468 3756 3791 3716 3701 3673 5210 3683 4114 3630 3434 3490 3889 3673 3657 3574 3221 3628 4838 3572 3396 3550 3436 3704 4817 3644 4441 3284 3549 3580 3539 3654 4350 3562 10417 1815.6000000000 153 10417 34 34 1814.5200000000 1816.7600000000 2.2400000000 348 163 0.8461538461 31 39 1815.5500000000 338.0773909799 34 100 2956.6470588235 False False 3097 180 3509 2658 2789 2345 2969 3480 3059 2395 3195 3750 3656 3850 3526 3840 3822 3221 2888 3566 3659 1427 3166 2455 3281 1067 3018 3331 3463 3108 3054 3251 3152 1299 10418 1839.7500000000 153 10418 45 32 1838.7800000000 1840.5900000000 1.8100000000 358 10519 1.0000000000 1 1 1839.7500000000 100.0000000000 32 100 78.4062500000 False False 58 70 68 61 90 86 81 102 81 78 75 70 62 83 79 96 114 68 82 69 73 65 62 59 101 78 94 70 124 59 87 64 10419 1848.7600000000 153 10419 8 7 1848.1900000000 1849.2000000000 1.0100000000 362 2150 0.1851851851 19 54 1848.5500000000 125.6863266053 7 100 113.5714285714 False False 166 280 79 82 70 55 63 10420 1854.3800000000 153 10420 60 45 1852.6800000000 1855.0300000000 2.3500000000 365 7633 1.0000000000 1 1 1854.3800000000 100.0000000000 45 100 121.8888888888 False False 148 369 160 162 153 121 89 161 87 64 78 120 120 81 68 177 125 205 91 96 99 229 96 116 111 125 86 130 69 154 115 130 72 68 65 146 54 185 143 139 140 90 99 74 75 10421 1875.2300000000 153 10421 43 31 1874.4500000000 1876.7400000000 2.2900000000 372 734 0.1206896551 49 58 1874.7800000000 211.9476298718 31 100 96.7096774193 False False 121 194 97 59 57 75 94 59 69 94 323 224 67 84 66 82 88 112 143 102 114 62 74 66 63 84 72 65 53 65 70 10422 1900.0600000000 153 10422 55 55 1899.7300000000 1900.3000000000 0.5700000000 382 5284 31.0000000000 1 1 1900.0600000000 100.0000000000 55 100 706.7272727272 False False 799 705 727 765 698 774 713 553 725 679 630 712 497 776 604 759 710 675 776 814 676 789 759 669 716 796 769 811 778 490 562 873 740 760 712 682 827 748 657 705 775 724 815 672 653 535 589 633 696 741 637 705 774 731 580 10423 1929.7200000000 153 10423 61 47 1929.0500000000 1930.8300000000 1.7800000000 391 13903 1.0000000000 1 1 1929.7200000000 100.0000000000 47 100 135.2553191489 False False 112 207 81 128 142 127 113 80 93 196 54 160 113 151 159 113 140 114 87 129 207 174 154 175 186 114 133 134 142 186 119 123 161 112 151 112 163 76 131 150 132 116 181 152 130 116 128 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 10424 1939.9200000000 153 10424 48 48 1939.4000000000 1940.4300000000 1.0300000000 397 1378 0.7956204379 96 137 1939.9200000000 464.7994078149 48 100 2334.4583333333 False False 2850 3821 1977 1841 2248 2262 3308 3134 1196 812 2609 2147 2992 1719 631 4215 2026 4022 3834 4547 819 4002 1335 2489 2938 3564 1453 4080 1868 2373 1824 2492 696 1578 1871 3299 1793 3052 707 3570 547 2300 2431 2369 2516 1424 552 1921 10425 1946.0600000000 153 10425 35 33 1945.1600000000 1946.5900000000 1.4300000000 399 394 0.2978723404 31 47 1946.0800000000 780.0357971673 33 100 224.3636363636 False False 626 1453 346 81 126 180 133 138 127 109 65 61 545 83 69 160 210 68 133 111 72 510 79 566 84 63 134 58 118 128 76 588 104 10426 1977.1800000000 153 10426 55 48 1976.5200000000 1977.6200000000 1.1000000000 407 154 3.0000000000 1 1 1977.1800000000 100.0000000000 48 100 145.6666666666 False False 104 195 154 93 152 116 129 143 124 202 171 154 173 169 171 204 119 152 148 112 165 179 165 210 113 174 188 154 137 95 116 100 154 146 151 159 141 110 135 144 69 151 164 144 128 158 148 109 10427 1986.7000000000 153 10427 30 20 1985.5800000000 1987.5800000000 2.0000000000 411 715 1.5000000000 2 2 1986.6600000000 100.0000000000 20 100 78.4000000000 False False 63 126 80 56 84 63 78 69 106 92 90 101 73 84 56 96 75 61 59 56 10428 1997.2600000000 153 10428 52 47 1996.8000000000 1997.8100000000 1.0100000000 413 472 3.3333333333 5 6 1997.4000000000 189.1647746433 47 100 199.4255319148 False False 365 483 107 164 149 240 205 90 179 290 188 172 79 189 232 395 203 193 101 181 342 179 269 163 232 174 281 192 224 181 199 198 124 143 188 176 149 203 208 89 174 215 299 166 137 130 133 10429 2070.8200000000 153 10429 52 48 2070.0300000000 2071.3700000000 1.3400000000 438 2807 56.0000000000 1 1 2070.8200000000 100.0000000000 48 100 197.7291666666 False False 189 365 194 202 188 199 258 200 134 188 177 179 225 218 170 252 197 227 237 244 130 231 212 241 179 188 200 262 201 159 214 178 131 179 175 194 174 188 144 287 123 200 221 165 193 149 136 194 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 10430 2078.4900000000 153 10430 48 48 2077.7200000000 2078.9800000000 1.2600000000 441 3994 0.8066298342 85 181 2078.5000000000 684.5304986704 48 100 2578.8333333333 False False 1380 3177 1330 2519 2699 2397 3680 2919 2301 2255 2568 2670 3443 2594 1908 3482 1377 3280 3258 3539 2159 3494 2561 2827 3510 3018 2596 4021 2659 1845 2469 1381 1939 2242 2844 2928 2866 2782 1926 3347 1399 2694 2569 1333 2521 2559 1580 2939 10431 2130.2800000000 153 10431 56 48 2129.8200000000 2131.0100000000 1.1900000000 456 12781 1.0000000000 1 2 2130.2200000000 153.2107556905 48 100 98.0208333333 False False 122 114 133 84 125 100 114 93 85 82 122 99 107 104 87 110 90 92 108 132 76 124 109 102 86 102 116 88 84 72 99 96 88 89 86 102 92 114 70 110 73 84 66 76 97 99 92 110 10432 2136.7400000000 153 10432 48 48 2136.1800000000 2137.3500000000 1.1700000000 457 1692 22.0000000000 1 2 2136.7700000000 235.4863314335 48 100 4786.2916666666 False False 4855 3057 4809 5740 4714 5087 5354 5085 5357 5260 4620 5164 4588 5137 5148 3925 4452 4949 4823 3792 5091 4464 4930 4068 4726 4835 4597 4666 4907 4198 5042 5333 4737 5091 5562 5037 4875 4856 4871 4015 3731 5331 4880 4629 4968 4968 4529 4889 10433 2151.2600000000 153 10433 9 8 2150.8300000000 2151.7200000000 0.8900000000 462 12837 1.0000000000 1 1 2151.2600000000 100.0000000000 8 100 63.0000000000 False False 72 68 51 64 65 68 53 63 10434 2174.2000000000 153 10434 48 32 2173.1000000000 2175.0200000000 1.9200000000 467 8829 1.0000000000 1 1 2174.2000000000 100.0000000000 32 100 82.7500000000 False False 88 82 74 82 88 73 72 77 95 59 56 94 76 109 93 102 101 69 106 73 91 65 62 87 75 71 105 80 86 98 95 64 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 10435 2200.0700000000 153 10435 55 55 2199.7000000000 2200.4600000000 0.7600000000 475 2785 0.9333333333 41 45 2200.0000000000 226.0413257700 55 100 1279.7636363636 False False 1257 1130 1313 1519 1165 1283 1244 848 1468 1041 1169 1265 874 1308 1081 1448 1414 1224 1374 1219 1254 1348 1385 1406 1395 1408 1384 1518 1503 1035 1082 1436 1328 1468 1263 1419 1448 1433 1451 1207 1367 1444 1301 1357 1107 1061 1019 925 1326 1426 1244 1234 1312 1347 1102 10436 2243.1200000000 153 10436 60 48 2242.1400000000 2243.9400000000 1.8000000000 483 5763 1.0000000000 1 1 2243.1200000000 100.0000000000 48 100 156.1875000000 False False 157 277 169 140 87 146 145 188 130 216 162 95 149 153 207 246 156 174 234 131 225 179 194 116 123 131 174 137 135 126 147 135 174 162 131 163 151 133 148 176 117 134 127 101 143 200 125 128 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 10437 2278.2600000000 153 10437 49 49 2277.6300000000 2278.7400000000 1.1100000000 492 1494 0.8173913043 11 115 2278.2100000000 6148.7381480733 49 100 39921.2040816327 False False 34628 38875 41083 40940 41339 40425 43529 42930 38784 40919 45851 42319 45387 41100 36602 45746 43455 44337 44297 45166 36108 44889 43135 47691 37394 43028 45137 47964 42296 30698 43675 34538 34588 42184 41352 42952 43252 40548 35219 45349 24828 62 42015 42718 28380 41296 43507 34371 39253 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 10438 2283.7900000000 153 10438 47 47 2283.1200000000 2284.3600000000 1.2400000000 493 2494 0.6338028169 20 71 2283.7700000000 949.3900623090 47 100 2843.2340425531 False False 2483 2702 2813 2695 2919 3437 2940 2430 2736 2987 2949 3158 2502 2202 3991 2994 3545 3323 4083 2542 3157 2772 3807 2254 3021 2760 3524 2828 1829 3013 2259 2450 2704 2801 3036 3036 2616 2281 3734 1532 2903 3085 2123 2807 3069 2405 2395 10439 2326.4500000000 153 10439 18 15 2325.8300000000 2326.9500000000 1.1200000000 505 12 0.5625000000 16 16 2326.5000000000 100.0000000000 15 100 88.4000000000 False False 52 67 135 65 52 168 92 76 79 56 114 84 53 135 98 10440 2342.4400000000 153 10440 44 38 2341.5800000000 2343.1900000000 1.6100000000 512 11009 1.0000000000 1 1 2342.4400000000 100.0000000000 38 100 112.9473684210 False False 111 102 160 117 102 111 141 163 127 156 133 122 116 128 71 62 80 138 144 164 71 149 110 79 78 147 119 77 71 156 162 74 87 60 59 142 88 115 10441 2352.0500000000 153 10441 53 40 2351.2500000000 2353.1900000000 1.9400000000 514 3645 0.3333333333 18 24 2352.0400000000 221.6844305021 40 100 108.1500000000 False False 169 379 288 105 66 72 105 87 57 130 63 84 59 81 269 73 84 103 86 73 116 140 90 97 93 126 66 156 75 58 63 74 64 88 75 57 87 81 162 125 10442 2616.6100000000 153 10442 47 47 2615.9800000000 2617.0900000000 1.1100000000 569 1291 22.0000000000 1 1 2616.6100000000 100.0000000000 47 100 8435.5957446808 False False 9271 8660 9209 7491 8181 7131 7925 8283 8522 9022 7424 8871 8489 8092 9819 8520 9202 8368 8529 8980 9591 8754 8726 8128 7547 8197 8076 8609 8784 9111 7760 9487 9418 8469 7156 8398 7585 8184 9048 7884 7680 7574 9023 8143 7753 9324 8075 10443 2620.2400000000 153 10443 26 26 2619.1700000000 2620.8100000000 1.6400000000 569 1108 0.7272727272 9 11 2619.6600000000 337.0052005880 26 100 4266.5000000000 False False 509 1500 3667 6265 5270 6297 5668 5301 3849 7792 541 7589 5582 3448 5385 2686 7407 4723 936 1729 6483 2417 3001 2397 7361 3126 10444 2621.6300000000 153 10444 17 17 2621.3400000000 2622.4700000000 1.1300000000 569 1110 0.8181818181 17 44 2621.6300000000 893.2905878463 17 100 6956.0588235294 False False 1859 7140 7449 7175 8008 7173 7654 8098 8343 7599 4977 7223 7026 7100 7603 6977 6849 10445 2657.2400000000 153 10445 54 47 2656.3400000000 2657.8900000000 1.5500000000 580 3419 7.0000000000 1 1 2657.2400000000 100.0000000000 47 100 147.1489361702 False False 180 231 176 102 126 173 183 156 118 96 98 141 158 106 172 126 208 164 134 206 133 144 97 158 102 166 101 177 89 198 205 157 146 103 123 179 114 190 96 171 133 122 140 214 134 165 105 10446 2719.8500000000 153 10446 57 48 2719.1200000000 2720.7100000000 1.5900000000 598 968 1.2500000000 8 8 2719.9000000000 100.0000000000 48 100 164.0208333333 False False 144 253 67 156 166 183 204 210 146 135 215 178 216 185 117 183 122 194 163 216 129 193 193 203 232 152 183 173 138 138 115 73 114 134 210 214 183 149 108 207 78 175 164 89 180 174 130 189 10447 2731.3200000000 153 10447 42 32 2730.6900000000 2732.5100000000 1.8200000000 600 2464 0.1250000000 13 32 2731.2900000000 174.1147397413 32 100 100.1250000000 False False 63 184 120 66 76 91 124 128 81 123 60 127 116 119 148 120 134 86 78 68 61 93 69 109 64 98 102 105 176 75 77 63 10448 2800.0000000000 153 10448 55 55 2799.4600000000 2800.5600000000 1.1000000000 617 4137 16.0000000000 1 1 2800.0000000000 100.0000000000 55 100 963.5636363636 False False 1194 975 1099 920 762 1011 851 617 1217 1042 956 921 585 1178 793 1040 1135 747 1207 700 830 1085 1131 886 1030 1026 943 1052 1222 935 687 1079 968 873 761 1032 1166 1062 1047 864 972 996 1223 946 895 1154 794 549 863 846 845 1235 1216 1079 754 10449 3071.9400000000 153 10449 27 23 3071.2600000000 3073.0600000000 1.8000000000 670 2115 0.0975609756 32 41 3071.9000000000 135.7154338661 23 100 78.6956521739 False False 66 124 94 74 77 66 65 78 66 92 105 121 65 73 51 58 79 73 68 88 58 83 86 10450 3200.0000000000 153 10450 59 55 3199.2500000000 3200.6300000000 1.3800000000 712 5158 2.0000000000 1 1 3200.0000000000 100.0000000000 55 100 326.4363636363 False False 363 166 493 304 237 464 235 81 437 515 234 162 116 336 148 386 434 172 435 264 154 405 424 204 565 379 298 397 510 214 174 325 426 221 240 390 394 480 649 179 392 451 585 224 193 480 154 153 199 205 114 584 468 506 236 10451 3323.8100000000 153 10451 59 45 3322.6300000000 3324.9100000000 2.2800000000 754 2915 2.0000000000 1 1 3323.8100000000 100.0000000000 45 100 130.7555555555 False False 152 199 155 116 113 156 157 234 78 75 134 119 105 97 203 117 174 177 132 225 118 151 62 137 53 104 112 106 64 108 143 121 125 78 165 122 242 78 103 85 97 59 230 162 141 10452 3599.5800000000 153 10452 12 11 3599.2700000000 3599.7900000000 0.5200000000 805 7340 1.0000000000 1 1 3599.5800000000 100.0000000000 11 100 75.3636363636 False False 64 80 63 57 73 82 126 63 106 58 57 10453 3600.6300000000 153 10453 13 11 3600.1000000000 3601.0400000000 0.9400000000 805 13841 1.0000000000 1 1 3600.6300000000 100.0000000000 11 100 74.6363636363 False False 56 96 58 74 74 114 77 70 74 61 67 10454 964.8400000000 154 10454 54 51 964.1800000000 965.4300000000 1.2500000000 7 14994 1.0000000000 1 1 964.8400000000 100.0000000000 51 100 151.3529411764 False False 76 93 124 100 236 296 94 230 191 57 155 154 124 232 126 257 125 190 112 108 108 65 201 95 124 169 76 129 81 129 138 97 147 215 201 134 100 162 121 198 115 114 234 106 239 213 99 81 155 165 428 10455 979.7600000000 154 10455 16 13 979.5400000000 980.3900000000 0.8500000000 9 11173 1.0000000000 1 1 979.7600000000 100.0000000000 13 100 69.1538461538 False False 59 58 92 63 67 71 64 75 58 84 62 63 83 10456 992.9000000000 154 10456 53 50 991.4400000000 994.3400000000 2.9000000000 14 12375 1.0000000000 1 1 992.9000000000 100.0000000000 50 100 202.1800000000 False False 209 279 254 232 195 156 187 161 192 200 222 201 119 205 242 192 226 209 272 189 182 180 130 230 132 214 232 218 165 230 239 192 218 248 187 196 182 179 184 179 270 192 134 129 235 214 278 192 222 184 10457 996.4200000000 154 10457 10 10 995.9100000000 996.7100000000 0.8000000000 16 8281 1.0000000000 1 1 996.4200000000 100.0000000000 10 100 70.3000000000 False False 67 58 65 111 87 63 69 52 70 61 10458 1001.2700000000 154 10458 67 52 1000.3500000000 1002.1300000000 1.7800000000 17 9559 1.0000000000 1 1 1001.2700000000 100.0000000000 52 100 143.3461538461 False False 104 125 94 149 73 132 114 199 141 102 81 180 69 171 121 173 160 163 172 170 97 82 147 180 130 232 186 152 89 120 128 94 78 63 192 168 112 105 155 96 118 195 105 138 307 138 221 181 87 132 234 299 10459 1006.2200000000 154 10459 30 24 1005.5900000000 1006.9400000000 1.3500000000 20 4983 1.0000000000 1 1 1006.2200000000 100.0000000000 24 100 83.9166666666 False False 71 96 106 80 61 112 130 76 61 85 71 76 75 65 111 64 109 103 114 65 79 67 66 71 10460 1014.1900000000 154 10460 55 55 1014.0500000000 1014.4100000000 0.3600000000 24 6660 1.0000000000 1 1 1014.1900000000 100.0000000000 55 100 1065.7454545454 False False 1131 1160 1190 1010 1163 1231 1092 781 1087 1131 1157 1174 787 1173 1178 1187 1013 1109 1185 839 1220 1165 900 1103 1166 1046 1040 988 1108 988 1267 1042 1036 1192 967 1348 1249 970 916 1019 1144 1069 1097 1096 1093 1167 986 706 870 816 1051 1181 1087 889 856 10461 1020.8900000000 154 10461 55 55 1020.5100000000 1021.4800000000 0.9700000000 26 13183 1.0000000000 1 1 1020.8900000000 100.0000000000 55 100 432.2000000000 False False 482 484 542 454 366 586 431 316 386 416 450 408 340 504 467 499 475 431 370 376 474 438 383 425 451 398 363 438 420 411 487 367 433 504 480 503 600 467 456 452 443 501 352 363 481 426 385 341 348 349 457 464 401 347 380 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 10462 1031.4500000000 154 10462 55 55 1031.0800000000 1032.2100000000 1.1300000000 29 3799 0.8846153846 8 26 1031.5000000000 871.4051937244 55 100 2449.9272727272 False False 2463 3934 1267 3430 3091 2038 1480 645 2461 1009 1331 3942 627 3485 577 3265 1478 3447 3974 1073 1189 2930 3000 2980 1569 3962 3555 3696 2967 3171 2023 3400 3060 3345 2864 2239 1640 1759 1851 3389 3208 3677 2678 2818 3102 745 2801 465 1106 1312 1691 3070 3686 2752 2029 10463 1045.6800000000 154 10463 51 51 1044.9000000000 1046.8100000000 1.9100000000 33 10481 1.0000000000 1 1 1045.6800000000 100.0000000000 51 100 1243.6666666666 False False 1355 519 2071 1539 676 156 571 1190 1268 2374 434 1457 1666 1447 286 2022 756 358 1594 1263 1102 1601 828 1938 1674 2224 1089 1138 937 1671 1425 2073 1510 1126 1171 1065 1005 1801 1575 1528 724 2059 2004 932 598 744 612 631 1361 1634 645 10464 1068.7800000000 154 10464 49 43 1067.6500000000 1070.1900000000 2.5400000000 41 11685 1.0000000000 1 1 1068.7800000000 100.0000000000 43 100 285.5348837209 False False 96 112 333 119 128 210 183 143 278 197 157 197 114 227 1905 359 625 67 187 145 784 441 323 128 1290 135 252 271 106 94 230 164 291 170 157 464 158 84 101 229 212 165 247 10465 1086.0800000000 154 10465 52 52 1085.3000000000 1087.0800000000 1.7800000000 48 7741 1.0000000000 1 1 1086.0800000000 100.0000000000 52 100 2090.2884615384 False False 2012 1324 2535 2321 1947 1511 522 1725 2411 3337 370 2678 1499 2264 1809 2696 1428 2272 1843 1666 3032 2266 2509 2754 2336 2969 2208 1870 2207 2327 3726 2461 1985 2732 2400 2431 1618 2437 2104 2306 1366 2844 3072 967 1733 492 1994 1738 1263 2206 2495 1677 10466 1095.0600000000 154 10466 54 54 1093.9600000000 1096.3900000000 2.4300000000 52 9048 1.0000000000 1 1 1095.0600000000 100.0000000000 54 100 1358.9629629629 False False 1098 508 1605 1424 1165 521 1204 1038 1878 1498 2206 882 1581 1798 1590 651 1931 1881 985 1798 741 594 1221 909 1882 916 2017 1263 1067 1158 1642 883 1905 1333 1377 1254 1190 1362 1712 1111 1429 1175 1954 1470 2281 1527 1944 827 521 1679 1455 1487 1580 1276 10467 1112.5800000000 154 10467 36 33 1112.0000000000 1113.0700000000 1.0700000000 59 7425 1.0000000000 1 2 1112.5600000000 100.0000000000 33 100 77.9090909090 False False 78 78 70 64 63 80 89 70 112 91 99 128 68 67 80 100 99 82 57 55 67 89 72 66 57 89 75 65 84 57 63 75 82 10468 1131.7200000000 154 10468 9 8 1130.7800000000 1132.0100000000 1.2300000000 70 1863 0.5000000000 4 4 1131.7800000000 100.0000000000 8 100 74.7500000000 False False 57 136 64 51 68 72 87 63 10469 1140.4700000000 154 10469 60 51 1139.6500000000 1141.5600000000 1.9100000000 71 3034 0.7500000000 3 4 1140.5200000000 104.5725292652 51 100 148.8627450980 False False 133 126 199 149 172 124 152 69 98 196 55 200 83 138 162 171 224 152 111 154 154 161 89 213 198 202 150 133 135 181 162 195 171 136 149 152 184 170 170 131 125 181 65 123 138 173 112 143 193 135 100 10470 1157.7300000000 154 10470 59 46 1156.9400000000 1158.9000000000 1.9600000000 77 6638 1.0000000000 1 2 1157.7600000000 116.8137766298 46 100 110.4347826086 False False 96 156 118 105 126 77 87 138 133 123 145 110 98 118 121 108 119 79 132 130 118 100 97 119 129 101 98 107 94 80 99 72 116 122 119 109 70 137 99 136 111 64 118 137 100 109 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline 9605bd7c-d569-4828-ad7f-6ed100146953 Proline (1TMS) A117006 101 C8H17NO2Si True False False 1 10471 1178.5800000000 154 10471 42 40 1178.0800000000 1179.4200000000 1.3400000000 86 3774 0.8275862068 27 29 1178.6000000000 112.5381583944 40 100 802.0250000000 False False 1440 805 625 728 326 559 1139 193 637 380 394 247 985 1676 1869 1273 2426 1647 185 929 762 1111 206 1604 256 867 522 998 185 376 1066 442 1166 1036 387 361 1203 542 216 312 10472 1188.1200000000 154 10472 16 16 1187.6600000000 1188.5700000000 0.9100000000 89 8352 1.0000000000 1 1 1188.1200000000 100.0000000000 16 100 68.6875000000 False False 57 86 64 61 76 67 78 65 81 62 62 75 69 68 68 60 10473 1248.8000000000 154 10473 29 20 1248.2100000000 1249.5000000000 1.2900000000 113 9667 1.0000000000 1 1 1248.8000000000 100.0000000000 20 100 70.5000000000 False False 88 65 66 53 67 53 92 61 94 66 70 77 72 52 63 62 86 64 83 76 10474 1296.3000000000 154 10474 50 38 1295.3700000000 1296.8400000000 1.4700000000 130 1988 0.1034482758 30 58 1296.3200000000 1643.3096144675 38 100 481.3684210526 False False 246 161 1904 120 114 387 1109 259 115 277 60 2062 2451 308 508 192 695 299 62 230 138 854 67 250 187 398 743 64 88 191 103 377 209 1286 1246 271 93 168 10475 1321.9800000000 154 10475 54 45 1321.2700000000 1322.6700000000 1.4000000000 142 6729 1.0000000000 1 1 1321.9800000000 100.0000000000 45 100 113.2888888888 False False 81 178 65 96 109 128 114 77 158 135 126 110 127 148 155 75 95 97 52 136 150 132 137 90 100 135 138 92 101 101 78 112 88 121 124 71 94 102 112 150 144 108 147 84 125 10476 1346.7700000000 154 10476 69 45 1345.5300000000 1347.4900000000 1.9600000000 153 13411 1.0000000000 1 1 1346.7700000000 100.0000000000 45 100 127.9555555555 False False 135 197 81 169 83 95 91 88 119 150 92 146 193 171 153 159 136 146 179 163 118 81 77 54 136 164 121 115 155 91 89 95 194 103 142 99 167 125 109 162 115 121 122 88 169 10477 1350.5200000000 154 10477 12 11 1350.1100000000 1350.7000000000 0.5900000000 154 4239 2.0000000000 1 1 1350.5200000000 100.0000000000 11 100 84.6363636363 False False 81 84 60 137 116 76 66 64 56 90 101 10478 1364.7700000000 154 10478 19 17 1364.3700000000 1365.2900000000 0.9200000000 159 7213 0.1818181818 4 11 1364.7700000000 199.0475566491 17 100 142.3529411764 False False 222 101 96 85 336 435 112 62 80 121 64 98 66 75 58 217 192 10479 1370.7400000000 154 10479 50 46 1370.4300000000 1371.2800000000 0.8500000000 162 5181 2.0000000000 1 1 1370.7400000000 100.0000000000 46 100 148.2608695652 False False 101 204 134 154 187 122 135 124 99 173 173 182 146 156 185 164 142 165 120 186 182 155 165 146 143 152 177 142 147 116 119 153 94 151 101 207 121 118 116 126 133 129 176 217 158 124 10480 1382.3700000000 154 10480 13 9 1381.6000000000 1382.9700000000 1.3700000000 167 7837 1.0000000000 1 1 1382.3700000000 100.0000000000 9 100 65.5555555555 False False 85 66 64 62 60 64 56 68 65 10481 1390.1000000000 154 10481 48 39 1389.3400000000 1390.6100000000 1.2700000000 171 9018 1.0000000000 1 1 1390.1000000000 100.0000000000 39 100 81.0000000000 False False 148 69 89 75 67 77 92 108 90 82 67 58 103 70 77 69 74 100 88 69 63 76 89 66 81 60 64 66 82 106 83 72 80 80 73 93 102 62 89 3dd5cd2f-352d-4acf-accc-b5b6d7bac5c9 NA A143002 101 True False False 1 10482 1408.8900000000 154 10482 57 55 1408.5000000000 1409.1800000000 0.6800000000 181 3557 0.8571428571 5 7 1408.8600000000 135.2181260150 55 100 363.3818181818 False False 373 408 404 363 359 445 414 355 384 269 367 253 330 366 380 341 443 274 275 439 446 405 405 386 415 297 324 349 409 369 415 339 361 315 387 389 361 471 320 300 330 366 411 237 396 337 243 401 406 440 343 381 403 219 368 f6a88d9f-29ce-44c8-a1c8-4ee014fd4701 NA A143003 101 True False False 1 10483 1418.4500000000 154 10483 55 55 1418.2400000000 1418.6500000000 0.4100000000 187 1827 1.0000000000 3 11 1418.4500000000 1600.5928631440 55 100 4273.2727272727 False False 4178 4752 4866 4387 4288 5056 5165 3637 4411 3070 4558 2713 3252 4549 4477 4615 4979 3638 2452 5047 4895 4480 4278 4687 5302 3242 4323 4065 4586 4062 4455 4250 4460 3739 4743 4721 4705 5739 4177 3745 4602 4329 4911 2286 4371 3953 2852 4412 5064 5343 4726 4305 4450 2395 4287 10484 1428.3700000000 154 10484 37 31 1427.9100000000 1429.2400000000 1.3300000000 192 15304 1.0000000000 1 1 1428.3700000000 100.0000000000 31 100 65.2903225806 False False 65 74 85 56 82 63 65 72 54 87 88 55 59 63 62 70 71 69 61 56 62 61 64 57 63 69 63 64 52 59 53 e1c96184-edca-44c4-bb80-68492e5bf368 NA145015 A145015 101 True False False 1 10485 1455.3600000000 154 10485 55 55 1455.1500000000 1455.5500000000 0.4000000000 202 4792 1.0000000000 2 24 1455.4000000000 3214.6353788022 55 100 8331.5818181818 False False 8776 9649 9695 8805 8622 9801 9873 6978 9057 5431 8503 4492 6637 9060 9406 8881 10801 7018 3672 10675 10140 9316 9341 9555 10562 5213 9649 7437 9527 8042 9127 8247 9146 6235 9215 8936 10376 10361 7635 6185 9077 7837 9898 3581 8669 7669 4178 7767 10351 10215 9699 8276 9097 3859 7987 10486 1463.0700000000 154 10486 53 47 1462.3400000000 1463.3400000000 1.0000000000 206 1039 3.0000000000 1 1 1463.0700000000 100.0000000000 47 100 130.0000000000 False False 71 158 155 113 126 132 134 148 108 166 165 123 148 103 136 263 118 159 172 215 136 247 126 127 113 162 100 102 89 84 117 108 74 97 120 108 105 131 189 60 153 152 75 154 85 78 105 10487 1476.1000000000 154 10487 18 17 1475.2400000000 1476.4400000000 1.2000000000 211 616 0.5000000000 9 26 1475.9700000000 171.7460405033 17 100 130.8235294117 False False 69 250 80 86 253 273 74 61 69 52 63 57 208 82 215 161 171 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- Alkane M000535 101 n- C15H32 InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3 629-62-9 ChEBI:28897 C08388 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- A150001 101 C15H32 629-62-9 True False False 1 10488 1500.0000000000 154 10488 55 55 1499.8300000000 1500.2400000000 0.4100000000 221 4644 0.9545454545 17 22 1500.0000000000 588.2982713741 55 100 2495.9090909090 False False 2459 2617 2706 2735 2457 2657 2269 1645 2602 2096 2296 2777 1599 2778 2117 2774 2718 2326 2951 2777 2154 2560 2646 2336 2630 3023 2840 2851 2647 2181 2320 2732 2684 2601 2340 2539 2788 2668 2674 2189 2664 2508 2515 2617 2572 1910 2372 1951 2510 2634 2447 2490 2622 2544 2160 10489 1521.8800000000 154 10489 55 54 1521.3700000000 1522.2900000000 0.9200000000 232 4846 4.0000000000 1 1 1521.8800000000 100.0000000000 54 100 432.0185185185 False False 260 462 282 603 403 499 402 73 397 448 634 52 430 103 431 492 545 861 545 113 262 283 329 368 726 414 665 436 412 413 575 299 454 270 543 227 843 572 574 362 543 357 619 391 209 628 86 528 413 334 454 582 716 407 10490 1527.7300000000 154 10490 52 46 1527.1800000000 1528.2600000000 1.0800000000 234 4171 3.0000000000 1 2 1527.8000000000 127.9329758797 46 100 211.5652173913 False False 117 171 319 275 163 66 175 268 410 176 186 302 508 71 82 118 192 108 319 247 301 202 223 113 288 106 308 74 212 74 124 289 347 211 274 97 394 252 224 70 80 112 216 251 433 184 10491 1568.8900000000 154 10491 49 41 1568.2800000000 1569.7600000000 1.4800000000 256 6046 1.0000000000 2 2 1568.9000000000 100.0000000000 41 100 104.7804878048 False False 71 176 121 100 71 88 76 158 60 58 72 76 190 90 143 85 76 87 170 80 130 127 86 88 99 63 85 173 171 137 105 102 81 79 141 65 76 69 134 185 52 10492 1583.5300000000 154 10492 25 22 1583.2100000000 1584.1200000000 0.9100000000 262 2558 1.1428571428 5 7 1583.4700000000 179.1674656582 22 100 178.5454545454 False False 167 297 106 208 197 59 176 236 336 191 177 229 206 121 72 211 61 143 275 146 224 90 10493 1599.5300000000 154 10493 54 48 1598.9900000000 1600.1800000000 1.1900000000 272 10693 1.0000000000 1 1 1599.5300000000 100.0000000000 48 100 242.8125000000 False False 131 303 330 250 307 194 139 197 344 264 232 170 164 237 398 216 165 236 219 194 233 204 233 282 309 262 223 177 384 240 194 170 170 266 348 225 300 209 361 261 289 310 208 122 232 227 273 253 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 10494 1612.3200000000 154 10494 47 46 1611.9600000000 1612.8100000000 0.8500000000 276 342 0.8461538461 52 52 1612.2600000000 100.0000000000 46 100 274.4130434782 False False 171 301 240 126 360 377 285 210 185 312 247 558 193 188 586 198 141 117 348 417 139 308 298 165 262 333 179 136 66 323 101 804 325 172 264 255 249 120 161 327 558 462 229 443 175 209 10495 1616.8100000000 154 10495 35 30 1616.2500000000 1617.6400000000 1.3900000000 277 4102 2.0000000000 1 1 1616.8100000000 100.0000000000 30 100 88.8333333333 False False 116 158 104 62 92 90 83 96 86 68 115 98 85 115 100 67 73 78 105 91 54 126 76 57 112 79 67 82 72 58 10496 1644.8800000000 154 10496 26 19 1644.0300000000 1645.4300000000 1.4000000000 289 839 1.0000000000 2 2 1644.8300000000 100.0000000000 19 100 75.4736842105 False False 78 60 54 64 86 92 54 76 83 83 73 85 58 65 93 120 63 90 57 10497 1665.1900000000 154 10497 49 48 1664.5900000000 1665.6300000000 1.0400000000 296 6517 1.0000000000 1 1 1665.1900000000 100.0000000000 48 100 472.3125000000 False False 114 228 884 398 505 608 467 360 485 511 482 300 638 526 735 691 221 270 306 467 508 275 555 777 561 526 574 170 258 171 641 100 871 641 497 411 480 429 439 317 910 681 574 61 485 623 479 461 10498 1704.9300000000 154 10498 53 51 1704.4200000000 1705.4400000000 1.0200000000 318 6212 2.0000000000 1 1 1704.9300000000 100.0000000000 51 100 224.1960784313 False False 340 102 283 227 193 196 261 350 59 315 62 62 285 314 272 133 154 189 226 257 236 706 121 160 199 351 293 171 250 335 191 260 311 313 155 424 167 194 184 267 134 200 68 154 169 178 87 290 200 212 174 c58e0717-cc79-44c4-84ae-5874893a1364 NA A174005 101 True False False 1 10499 1720.4500000000 154 10499 48 48 1720.0800000000 1720.6800000000 0.6000000000 324 3107 0.6666666666 16 30 1720.4500000000 271.6481637199 48 100 462.4166666666 False False 576 306 662 370 544 456 545 807 443 101 680 591 413 346 242 313 524 567 494 1142 185 359 333 972 623 395 502 892 293 583 603 457 209 541 318 467 410 554 213 419 252 323 390 70 608 434 262 407 741d97d6-e08f-45a8-a2a4-35e151fe3efa NA A175008 101 True False False 1 10500 1745.6800000000 154 10500 51 50 1745.0800000000 1746.0600000000 0.9800000000 333 2226 0.5555555555 9 18 1745.4700000000 286.4987069607 50 100 895.7800000000 False False 1210 659 1233 690 957 896 1154 70 1397 58 1018 343 1115 1073 790 717 650 613 1128 899 960 2436 526 621 759 1700 1114 802 966 1659 642 1121 1195 947 624 1309 758 779 825 1119 644 783 636 601 883 296 1120 815 706 773 10501 1765.5600000000 154 10501 26 23 1765.0900000000 1766.0100000000 0.9200000000 339 11601 0.5000000000 2 4 1765.5000000000 101.1517144869 23 100 97.9565217391 False False 54 96 98 84 81 206 123 137 113 54 125 94 143 110 55 65 109 62 75 60 63 114 132 10502 1774.5400000000 154 10502 55 52 1773.4500000000 1775.1500000000 1.7000000000 340 7729 1.0000000000 1 1 1774.5400000000 100.0000000000 52 100 347.4615384615 False False 494 318 500 332 422 320 468 621 87 301 129 67 481 397 354 263 310 282 76 561 393 420 440 217 352 285 520 439 252 340 653 305 447 419 654 216 402 311 382 277 388 246 377 107 271 263 309 168 428 352 294 358 10503 1792.8800000000 154 10503 27 22 1792.2500000000 1793.3600000000 1.1100000000 346 1838 0.4000000000 1 5 1792.8800000000 106.4693037473 22 100 94.5454545454 False False 132 87 87 78 68 148 109 67 107 79 66 98 129 65 135 81 73 113 115 77 74 92 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- Alkane M000539 101 n- C18H38 InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 593-45-3 ChEBI:32926 C19641 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- A180008 101 C18H38 593-45-3 True False False 1 10504 1800.0500000000 154 10504 55 55 1799.7600000000 1800.2000000000 0.4400000000 347 5030 1.0000000000 16 23 1800.0000000000 316.1898496919 55 100 4267.2545454545 False False 4317 4666 4375 4671 3906 4029 4613 2960 4724 3644 4015 4247 3092 4702 3841 4515 4617 4254 4614 4570 4313 4374 4148 4413 4430 4772 4619 4675 4476 4003 3849 4569 4568 4457 3936 4293 4863 4471 4466 4398 4925 4591 4527 4104 4264 3752 3581 3309 4436 4474 4232 4147 4356 4243 3293 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 10505 1811.6000000000 154 10505 48 48 1811.3000000000 1812.4900000000 1.1900000000 348 162 0.9237288135 100 118 1811.6000000000 193.8105916868 48 100 1523.9791666666 False False 1449 1450 1515 1307 1388 1372 1372 1430 1539 1806 1457 1316 1438 1501 2259 1544 1496 1400 1454 1504 2002 1498 1644 1485 1360 1356 1589 1459 1303 1394 1333 1473 2081 1457 1762 1422 1503 1443 2013 1411 1707 1327 1442 1459 1423 1600 1802 1406 10506 1815.5500000000 154 10506 38 38 1813.9900000000 1816.7600000000 2.7700000000 348 273 3.5000000000 5 6 1815.6400000000 150.3996932149 38 100 1175.8684210526 False False 1420 1592 1240 1089 998 1191 1436 1244 944 1222 678 1503 1499 1541 1385 1422 1561 1215 1117 1337 944 1444 237 1099 927 1288 580 1353 1309 807 1284 1471 1031 1291 1320 1264 872 528 10507 1839.7400000000 154 10507 49 47 1839.1800000000 1840.0000000000 0.8200000000 358 1910 5.6666666666 1 3 1839.8100000000 107.0242516777 47 100 348.4255319148 False False 275 279 304 379 441 359 332 161 340 513 402 463 311 368 372 394 332 415 298 280 413 431 624 329 321 375 339 302 334 381 196 261 341 393 435 441 258 223 463 242 339 463 64 355 496 238 301 10508 1848.4200000000 154 10508 51 46 1847.7500000000 1848.9300000000 1.1800000000 362 2161 5.0000000000 1 2 1848.4700000000 104.6735801939 46 100 148.7391304347 False False 193 514 191 85 79 103 68 94 187 67 66 168 157 108 119 899 202 70 96 223 101 105 134 91 76 142 188 203 88 198 205 59 91 113 76 62 184 71 114 108 81 171 93 116 148 135 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 10509 1857.7000000000 154 10509 22 21 1857.2900000000 1858.1000000000 0.8100000000 365 2299 0.2000000000 13 20 1857.6100000000 176.6538311909 21 100 119.9047619047 False False 123 221 147 54 108 69 97 452 74 66 164 65 62 100 166 135 83 65 107 100 60 10510 1874.9200000000 154 10510 59 46 1874.2400000000 1876.0900000000 1.8500000000 372 756 0.7142857142 5 7 1874.7200000000 118.9026036592 46 100 125.2391304347 False False 158 350 168 74 66 90 71 124 111 78 74 105 89 85 136 54 543 345 91 88 150 75 97 135 88 80 108 288 148 82 147 115 57 95 109 88 91 106 96 109 74 158 78 105 102 80 10511 1882.9100000000 154 10511 11 10 1882.2600000000 1883.3300000000 1.0700000000 373 5087 1.0000000000 1 1 1882.9100000000 100.0000000000 10 100 69.9000000000 False False 99 71 66 63 75 68 71 73 56 57 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane Alkane M000543 101 n- C19H40 InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 ChEBI:32927 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane A190001 101 C19H40 True False False 1 10512 1900.0000000000 154 10512 55 55 1899.8700000000 1900.2200000000 0.3500000000 382 5279 1.0000000000 21 34 1900.0000000000 320.1728233989 55 100 4491.2727272727 False False 4868 4833 4760 5319 4124 4579 4038 3077 4737 3804 3913 4687 2989 4709 4165 4949 4847 4570 4753 4566 4579 5051 4718 4618 4946 4766 4844 5344 4859 4112 3799 4968 4933 4641 4431 4542 5078 4435 4586 4251 5081 4739 4694 4321 4509 3640 3824 3193 4270 4482 4648 4538 4933 4599 3761 10513 1908.1300000000 154 10513 60 43 1907.2400000000 1909.0900000000 1.8500000000 385 6813 2.0000000000 1 1 1908.1300000000 100.0000000000 43 100 123.2558139534 False False 249 593 328 78 64 65 94 68 79 87 84 68 101 107 93 128 621 72 91 82 92 77 76 85 107 77 143 73 299 65 84 116 90 68 82 59 70 62 64 175 55 63 66 10514 1916.3100000000 154 10514 38 28 1914.5600000000 1917.8000000000 3.2400000000 387 2765 2.0000000000 1 1 1916.3100000000 100.0000000000 28 100 170.6428571428 False False 378 660 585 83 105 77 62 102 63 362 60 126 150 62 110 84 280 75 325 150 161 128 110 57 57 238 62 66 10515 1929.8000000000 154 10515 59 47 1929.0400000000 1930.4700000000 1.4300000000 391 10494 1.0000000000 1 1 1929.8000000000 100.0000000000 47 100 132.3191489361 False False 118 122 101 104 134 125 106 64 106 185 157 113 132 145 119 144 111 132 115 183 169 124 148 176 141 141 147 116 143 127 137 75 157 129 142 112 162 88 136 146 134 113 189 152 146 118 135 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 10516 1939.9200000000 154 10516 48 48 1939.1100000000 1940.7400000000 1.6300000000 397 1378 0.7956204379 122 137 1939.9200000000 189.9151229779 48 100 947.6041666666 False False 1183 1519 1014 792 949 902 1181 1303 511 343 1021 983 1227 703 296 1435 863 1471 1657 1922 341 1598 486 932 1206 1542 610 1622 730 1040 663 1090 295 660 721 1273 695 1319 285 1412 248 897 992 919 1085 534 240 775 10517 1946.1700000000 154 10517 14 11 1945.8400000000 1946.7600000000 0.9200000000 399 417 9.0000000000 1 1 1946.1700000000 100.0000000000 11 100 119.7272727272 False False 146 316 72 62 140 80 53 140 118 61 129 10518 1961.8300000000 154 10518 9 8 1961.4100000000 1962.3500000000 0.9400000000 403 9033 1.0000000000 1 1 1961.8300000000 100.0000000000 8 100 74.6250000000 False False 146 78 60 73 58 65 59 58 10519 1997.4400000000 154 10519 53 46 1996.7000000000 1998.4600000000 1.7600000000 413 463 0.2592592592 6 27 1997.4600000000 253.4090199029 46 100 118.0434782608 False False 182 362 207 82 91 75 136 108 62 90 132 90 87 60 89 117 252 124 116 67 131 203 113 152 76 114 111 157 96 93 108 114 86 99 86 74 62 117 133 99 124 204 121 100 59 69 10520 2070.7700000000 154 10520 54 48 2070.1000000000 2071.2200000000 1.1200000000 438 2865 9.0000000000 1 1 2070.7700000000 100.0000000000 48 100 174.6666666666 False False 149 341 173 193 181 139 192 194 116 181 161 147 208 172 131 240 207 221 187 217 116 236 176 212 160 203 143 232 205 144 184 147 102 144 174 177 142 154 135 258 106 179 170 165 175 116 107 172 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 10521 2078.5600000000 154 10521 48 48 2077.7200000000 2079.0500000000 1.3300000000 441 3994 0.8066298342 148 181 2078.5000000000 247.0863023107 48 100 932.1458333333 False False 570 1095 440 1009 1001 832 1197 1043 913 854 877 969 1169 1035 703 1346 500 1199 1241 1263 701 1243 806 1088 1236 1164 879 1319 971 651 925 485 708 719 1055 1135 1109 991 741 1269 531 995 951 494 850 934 533 1004 565ff3af-8afa-4ee9-9fc4-6b119784a5bb Uric acid Purine M000699 101 C5H4N4O3 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 69-93-2 ChEBI:17775 C00366 urate 18c9bf1b-a685-4b88-bab4-8661b23bf501 Uric acid (4TMS) A211006 101 C17H36N4O3Si4 True False False 1 10522 2089.7300000000 154 10522 53 39 2088.7700000000 2090.6300000000 1.8600000000 445 859 0.0952380952 48 63 2089.1400000000 195.2178444211 39 100 82.8205128205 False False 128 228 78 78 58 68 77 72 83 82 57 59 89 107 85 176 61 77 57 79 93 66 70 74 99 77 64 77 82 58 81 87 61 69 93 74 77 66 63 10523 2096.9200000000 154 10523 63 50 2096.1200000000 2097.6300000000 1.5100000000 446 5385 1.0000000000 3 3 2096.8200000000 100.0000000000 50 100 156.9200000000 False False 232 326 168 142 140 105 186 133 175 176 162 66 174 171 190 79 171 70 193 164 151 60 173 238 186 146 165 162 171 174 166 183 140 209 149 96 206 159 139 120 163 200 77 163 162 219 94 99 119 134 10524 2130.2500000000 154 10524 49 49 2129.6900000000 2130.7100000000 1.0200000000 456 2650 0.8958333333 29 48 2130.2300000000 214.6573612154 49 100 574.9387755102 False False 644 555 619 576 533 618 538 641 594 595 53 647 579 626 578 561 580 693 666 612 713 599 690 600 616 473 570 612 677 606 477 572 562 505 564 564 589 611 659 572 693 380 560 594 511 577 537 484 497 10525 2136.8100000000 154 10525 47 47 2136.1800000000 2137.1500000000 0.9700000000 457 1624 0.9180327868 13 61 2136.8000000000 719.4312048602 47 100 33815.1702127660 False False 35958 21437 35870 36798 35204 36684 34215 34852 34836 34844 34730 35661 34076 36502 36864 29597 33441 34064 31759 29005 34980 32583 34050 33061 33850 32400 32314 32377 34811 31614 35205 37151 32045 35442 36901 36280 35096 34738 35453 30673 23523 35200 32306 32848 38234 35115 34666 10526 2138.2300000000 154 10526 8 8 2138.0300000000 2138.5500000000 0.5200000000 458 4912 0.3000000000 1 10 2138.2600000000 562.2308513988 8 100 26013.2500000000 False False 22854 29564 27572 19817 28078 26920 28396 24905 10527 2174.2800000000 154 10527 56 43 2173.1600000000 2175.2300000000 2.0700000000 467 6716 1.0000000000 1 1 2174.2800000000 100.0000000000 43 100 89.2558139534 False False 73 126 77 93 86 91 90 95 83 111 98 84 115 82 82 91 110 99 87 52 94 72 102 66 137 96 86 86 111 81 61 79 98 107 64 87 99 89 54 111 90 68 75 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 10528 2200.0000000000 154 10528 55 55 2199.7800000000 2200.1800000000 0.4000000000 475 2785 0.9333333333 23 45 2200.0000000000 782.1015455868 55 100 4424.5454545454 False False 4818 4354 4614 5160 4036 4500 4304 2841 4674 3763 4056 4333 2688 4715 3763 4660 4937 4231 4808 4811 4174 4462 4834 4788 4818 4631 4985 5146 4786 3867 3683 4870 4940 4945 4210 4785 5147 4681 4348 4431 4943 4933 4535 4527 4096 3703 3460 3300 4408 4513 4675 4347 5107 4597 3609 10529 2216.4300000000 154 10529 51 49 2215.4600000000 2217.0600000000 1.6000000000 477 1361 1.6666666666 1 3 2216.4300000000 107.1590451730 49 100 193.7755102040 False False 159 288 143 189 209 163 207 157 190 203 220 215 221 201 168 268 223 217 215 270 142 297 204 252 176 217 225 246 190 100 189 183 171 157 188 214 205 175 164 246 98 74 201 195 105 228 209 127 191 10530 2223.2200000000 154 10530 62 47 2222.2300000000 2224.1900000000 1.9600000000 478 10657 1.0000000000 1 1 2223.2200000000 100.0000000000 47 100 102.7872340425 False False 75 159 94 134 123 102 103 123 83 95 122 99 115 71 100 136 85 141 109 155 69 123 121 137 85 76 92 145 110 69 99 69 97 82 108 95 121 122 80 116 67 98 121 93 81 64 67 10531 2241.4800000000 154 10531 36 29 2239.9000000000 2242.6200000000 2.7200000000 483 12003 1.0000000000 1 1 2241.4800000000 100.0000000000 29 100 74.2068965517 False False 70 57 63 65 60 83 66 67 87 54 91 69 85 72 97 118 52 53 83 73 60 101 66 92 104 65 75 69 55 732a5665-46da-4ad4-9009-fa0688cf6398 Spermidine Amine (Poly) M000106 101 no C7H19N3 InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 124-20-9 ChEBI:16610 C00315 spermidine dbd92e38-0ed4-488e-9d1e-90e162742389 Spermidine (5TMS) A226002 101 C22H59N3Si5 True False False 1 10532 2247.6800000000 154 10532 46 45 2247.0600000000 2248.3000000000 1.2400000000 485 5500 0.6666666666 3 3 2247.6800000000 100.0000000000 45 100 224.8000000000 False False 146 353 284 205 199 236 166 231 231 230 210 321 271 215 240 116 134 116 347 301 273 137 125 257 173 205 146 301 165 360 201 264 271 333 181 169 183 126 352 254 132 202 342 249 163 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 10533 2278.2300000000 154 10533 49 49 2277.6300000000 2278.6800000000 1.0500000000 492 1494 0.8173913043 6 115 2278.2100000000 11861.1467226524 49 100 85471.6122448980 False False 77191 85202 86139 86261 89784 84256 93740 92774 84466 89070 95092 88573 94873 89609 78764 95741 93646 95766 96029 92736 78468 96829 93556 98173 81911 94755 94582 103269 88510 64982 93765 73595 72740 90314 86898 92788 90639 87282 76730 98762 56287 67 87918 92734 62147 89045 91116 74262 86273 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 10534 2283.8000000000 154 10534 47 47 2283.2100000000 2284.3900000000 1.1800000000 493 2494 0.6338028169 15 71 2283.7700000000 1477.9316862800 47 100 4439.3829787234 False False 3386 4319 3936 4465 4300 5552 4629 4059 3617 5064 4342 4339 3999 3358 6165 4896 5662 5068 7021 3461 5501 4571 5868 3939 4917 4762 5156 4507 2939 4884 3436 3641 4342 4184 4390 4612 4229 3441 5785 2423 4756 4843 3020 4903 4698 3546 3720 10535 2293.6000000000 154 10535 54 46 2292.7700000000 2294.2100000000 1.4400000000 499 6384 1.0000000000 1 1 2293.6000000000 100.0000000000 46 100 147.6739130434 False False 137 259 133 137 168 98 98 102 128 139 164 170 126 168 183 175 168 149 195 75 173 160 195 134 171 166 189 129 95 125 81 107 149 116 153 156 130 146 173 192 165 140 146 165 125 140 10536 2338.6700000000 154 10536 34 25 2338.1200000000 2339.8600000000 1.7400000000 509 15140 1.0000000000 1 1 2338.6700000000 100.0000000000 25 100 76.3600000000 False False 70 101 65 74 65 64 85 84 119 78 88 62 75 64 74 64 56 66 80 85 60 100 80 78 72 10537 2616.6100000000 154 10537 47 47 2616.0500000000 2617.0900000000 1.0400000000 569 1111 12.0000000000 3 4 2616.6100000000 136.2511248878 47 100 2406.4468085106 False False 2506 2381 2522 2083 2675 2179 2127 2264 2689 2646 2148 2392 2357 2212 2898 2313 2470 2339 2253 2398 2937 2473 2430 2263 2077 2245 2302 2361 2466 2438 2250 2557 2676 2860 2328 2350 2279 2277 2816 2228 2156 2232 2525 2582 2240 2737 2166 10538 2619.8200000000 154 10538 23 20 2619.1100000000 2620.8100000000 1.7000000000 569 1108 0.7272727272 11 11 2619.6600000000 100.0000000000 20 100 1383.8500000000 False False 1603 1693 596 1935 1536 996 2327 198 2362 796 815 2032 2208 835 847 2116 715 1169 743 2155 10539 2621.6100000000 154 10539 17 17 2621.3400000000 2622.4800000000 1.1400000000 569 1110 0.8181818181 33 44 2621.6300000000 249.3094164777 17 100 1899.7058823529 False False 777 1945 1898 1872 2281 1934 2022 2228 2175 2055 1384 2024 1873 1905 2214 1892 1816 10540 2720.0000000000 154 10540 15 15 2719.6100000000 2720.6200000000 1.0100000000 598 966 0.4210526315 7 19 2720.0100000000 108.4929803849 15 100 71.0000000000 False False 81 66 61 53 62 60 55 66 79 127 66 67 78 71 73 10541 2786.5100000000 154 10541 47 36 2785.2700000000 2787.8600000000 2.5900000000 615 5304 0.5000000000 2 4 2786.3800000000 123.2939536099 36 100 79.5000000000 False False 92 77 81 66 72 84 97 77 89 83 116 81 73 69 57 86 70 94 70 137 78 74 57 74 58 79 115 56 78 71 62 73 99 63 82 72 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- Alkane M000563 101 n- C28H58 InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 630-02-4 ChEBI:32943 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- A280001 101 C28H58 630-02-4 True False False 1 10542 2800.0000000000 154 10542 55 55 2799.6400000000 2800.4300000000 0.7900000000 617 4134 0.8214285714 23 28 2800.0000000000 155.6988125739 55 100 1579.4000000000 False False 1872 1569 1824 1532 1270 1638 1397 1009 1682 1601 1597 1374 854 1899 1363 1638 1816 1622 2130 1458 1459 1800 1659 1410 1818 1863 1662 1787 1938 1344 1199 1718 1825 1478 1311 1699 1793 1814 1798 1656 1744 1816 1748 1422 1356 1705 1196 1029 1354 1407 1188 1779 1933 1733 1281 10543 3200.0000000000 154 10543 56 55 3199.2500000000 3200.6300000000 1.3800000000 712 5161 4.0000000000 1 1 3200.0000000000 100.0000000000 55 100 427.9454545454 False False 496 231 639 505 252 602 227 150 619 735 286 233 164 467 222 486 509 232 580 287 214 650 543 313 693 432 428 442 608 287 261 588 545 226 305 535 499 430 793 246 508 553 825 368 239 721 194 144 222 266 183 738 640 715 261 10544 3323.7800000000 154 10544 28 19 3322.5100000000 3324.6000000000 2.0900000000 754 2903 0.1025641025 38 39 3323.7000000000 111.5759328683 19 100 70.3157894736 False False 68 83 59 60 101 51 87 63 70 66 70 62 77 56 85 52 101 66 59 10545 3600.3100000000 154 10545 37 26 3599.2700000000 3601.4600000000 2.1900000000 805 10721 1.0000000000 1 1 3600.3100000000 100.0000000000 26 100 80.1153846153 False False 61 71 70 68 71 79 74 71 78 89 67 83 102 100 63 54 64 71 76 110 86 99 116 67 104 89 8ef7219c-682b-48f8-8a33-5852d4de56bd Carbodiimide Imide M000836 101 no CH2N2 InChI=1S/CH2N2/c2-1-3/h2-3H 420-04-2 ChEBI:291091 C01566 23ea8fef-5292-43be-9987-0cf3182afcba Carbodiimide (2TMS) A100005 101 C7H18N2Si2 1000-70-0 True False False 1 10546 959.6900000000 155 10546 55 55 959.4700000000 960.7200000000 1.2500000000 3 4585 1.0000000000 6 8 959.6900000000 272.7906968548 55 100 945.3090909090 False False 2464 3574 9232 660 613 474 454 201 528 294 423 590 185 583 237 567 452 578 607 313 414 5789 699 597 547 597 632 649 874 587 585 588 692 680 1727 589 2641 427 465 622 585 583 531 534 714 340 489 177 369 319 2024 556 505 487 349 10547 965.7900000000 155 10547 59 55 965.1800000000 966.1200000000 0.9400000000 7 8217 1.0000000000 1 1 965.7900000000 100.0000000000 55 100 136.4909090909 False False 148 152 132 142 173 132 122 90 65 143 86 152 142 136 183 158 137 151 166 70 165 172 174 131 131 161 84 80 143 135 156 167 107 155 175 172 101 118 93 160 92 118 157 165 101 146 188 129 98 106 154 139 128 172 154 10548 977.2800000000 155 10548 56 53 975.3800000000 978.8100000000 3.4300000000 9 9501 1.0000000000 1 1 977.2800000000 100.0000000000 53 100 200.9622641509 False False 248 267 220 236 253 310 176 157 274 205 174 129 162 244 157 265 189 185 243 202 179 55 208 169 289 279 96 157 233 169 220 193 252 165 315 304 116 201 206 245 132 184 117 217 189 106 72 211 220 292 144 217 203 10549 983.2200000000 155 10549 59 55 982.8600000000 983.9200000000 1.0600000000 9 3246 1.0000000000 1 1 983.2200000000 100.0000000000 55 100 236.0909090909 False False 250 213 193 253 220 219 145 258 208 283 247 309 188 246 261 248 154 210 361 132 259 257 228 216 247 319 226 184 245 246 205 227 253 269 302 229 231 187 210 248 238 267 287 298 248 269 287 210 110 168 242 266 262 276 171 10550 995.7200000000 155 10550 55 55 995.4900000000 996.7300000000 1.2400000000 16 4920 0.8000000000 1 5 995.7300000000 956.9717723276 55 100 2609.9272727272 False False 3062 2624 2201 3025 2589 2538 1670 2300 3313 2765 2228 2396 2151 3208 2283 2984 1690 2679 2911 1125 2681 3127 3156 2506 3177 3146 3277 2970 3321 2291 1961 3114 3306 2598 2745 2821 2350 1858 3066 2653 3328 3338 3197 2352 2644 2654 2256 1861 1124 1263 2622 3386 3037 2784 1834 10551 1014.1700000000 155 10551 56 55 1013.8500000000 1014.5800000000 0.7300000000 24 13117 1.0000000000 1 1 1014.1700000000 100.0000000000 55 100 160.3636363636 False False 202 154 158 190 161 182 186 144 180 151 143 171 110 164 180 133 141 204 196 114 200 171 131 125 170 142 174 171 180 182 173 141 127 182 163 181 168 158 158 182 151 186 161 166 165 209 165 98 93 122 184 169 127 143 138 10552 1020.8900000000 155 10552 42 35 1020.1200000000 1021.4200000000 1.3000000000 26 14290 1.0000000000 1 1 1020.8900000000 100.0000000000 35 100 76.4285714285 False False 84 73 89 69 82 68 86 81 87 86 77 80 57 66 66 82 79 61 61 62 77 81 84 94 118 77 73 66 81 70 102 70 52 71 63 10553 1031.4500000000 155 10553 56 51 1031.0900000000 1032.4900000000 1.4000000000 29 3805 21.0000000000 1 1 1031.4500000000 100.0000000000 51 100 221.3333333333 False False 194 355 109 278 236 165 119 67 214 82 116 375 269 274 122 284 348 81 79 226 258 269 140 337 284 318 241 262 188 300 273 271 215 212 164 170 160 284 261 320 233 232 293 229 122 95 165 286 321 220 172 10554 1045.5600000000 155 10554 52 49 1044.3400000000 1047.1600000000 2.8200000000 33 8922 1.0000000000 1 1 1045.5600000000 100.0000000000 49 100 172.9795918367 False False 219 63 322 135 112 82 182 195 275 165 163 224 95 238 157 66 167 171 129 192 90 305 200 330 138 120 162 268 143 157 191 159 94 126 175 219 227 251 120 225 248 66 137 93 226 99 225 210 120 10555 1086.1800000000 155 10555 51 51 1085.4300000000 1087.5000000000 2.0700000000 48 10166 1.0000000000 1 1 1086.1800000000 100.0000000000 51 100 283.2745098039 False False 257 188 307 283 272 237 63 176 313 420 319 206 269 216 328 253 284 220 231 379 263 298 391 296 409 299 232 320 316 461 339 267 369 312 375 198 298 268 328 205 374 378 143 252 308 243 286 150 304 328 216 10556 1095.0600000000 155 10556 48 38 1094.2500000000 1096.6200000000 2.3700000000 52 5450 1.0000000000 1 1 1095.0600000000 100.0000000000 38 100 105.3421052631 False False 74 78 99 78 79 66 90 165 125 97 62 179 63 122 110 84 69 74 146 160 58 126 134 100 62 105 75 101 140 86 108 212 68 104 134 155 144 71 10557 1146.3900000000 155 10557 53 53 1145.6000000000 1147.1800000000 1.5800000000 72 6921 1.0000000000 1 1 1146.3900000000 100.0000000000 53 100 1463.0566037735 False False 1528 1027 1692 1314 1295 997 2097 1383 1405 1464 1506 1765 1704 1377 1677 1212 1330 1666 1026 1752 1438 1249 1300 1360 1795 1498 1885 1271 1345 1416 1693 1589 1436 1383 1511 1804 1299 1354 1246 1609 1578 1247 1404 1298 1259 2079 2473 991 1085 1192 1459 1327 1452 10558 1178.5500000000 155 10558 35 32 1177.8500000000 1179.3400000000 1.4900000000 86 3784 10.0000000000 1 1 1178.5500000000 100.0000000000 32 100 219.0937500000 False False 331 173 137 190 112 252 132 103 214 411 382 312 598 328 220 174 258 356 81 202 152 230 79 252 95 279 260 98 95 304 141 60 10559 1200.0000000000 155 10559 11 10 1199.3100000000 1200.5900000000 1.2800000000 93 14879 1.0000000000 1 1 1200.0000000000 100.0000000000 10 100 64.4000000000 False False 60 55 66 65 64 76 66 62 71 59 10560 1206.6800000000 155 10560 15 12 1206.0400000000 1206.9500000000 0.9100000000 95 10753 1.0000000000 1 1 1206.6800000000 100.0000000000 12 100 114.3333333333 False False 195 113 103 200 134 60 94 75 100 100 136 62 10561 1252.4200000000 155 10561 28 26 1251.8400000000 1252.9400000000 1.1000000000 114 11673 1.0000000000 1 1 1252.4200000000 100.0000000000 26 100 151.7692307692 False False 130 150 81 123 227 70 119 75 58 94 182 398 59 176 240 75 72 71 70 67 240 575 133 103 305 53 10562 1278.1200000000 155 10562 56 39 1277.2400000000 1279.3000000000 2.0600000000 125 7657 1.0000000000 1 1 1278.1200000000 100.0000000000 39 100 76.9743589743 False False 63 58 81 80 78 99 84 104 82 65 79 100 59 58 71 65 53 97 84 96 79 66 93 62 70 58 63 72 78 110 76 92 121 73 56 70 58 72 77 10563 1288.5000000000 155 10563 39 33 1287.8700000000 1289.2600000000 1.3900000000 128 9283 1.0000000000 1 1 1288.5000000000 100.0000000000 33 100 81.1818181818 False False 80 82 105 59 58 66 74 97 102 68 91 64 82 127 71 66 64 90 87 114 76 94 72 56 63 123 80 94 71 68 56 89 90 10564 1296.2900000000 155 10564 29 27 1295.8600000000 1296.6500000000 0.7900000000 130 1988 0.1034482758 48 58 1296.3200000000 546.1662494159 27 100 214.5555555555 False False 79 60 660 137 367 74 53 75 701 853 102 170 245 106 64 241 94 86 129 251 60 146 73 430 400 60 77 3b685b85-c1f3-4e32-9dbc-3854162a8de1 Maleic acid Acid (Dicarboxylic) M000076 101 Z- C4H4O4 InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1- 110-16-7 CHEBI:18300 C01384 maleate 46281168-46da-4ea3-abd6-4fc3ee6997b2 Maleic acid (2TMS) A133003 101 C10H20O4Si2 23508-82-9 True False False 1 10565 1299.9600000000 155 10565 40 37 1299.3700000000 1300.4600000000 1.0900000000 132 4593 0.3750000000 4 8 1299.9700000000 329.8423120487 37 100 130.1351351351 False False 116 64 140 95 55 122 252 116 88 71 135 251 107 302 63 172 108 77 74 169 74 95 92 267 130 122 73 121 239 60 252 78 99 85 131 195 125 10566 1305.5800000000 155 10566 46 35 1304.5900000000 1306.3000000000 1.7100000000 134 15083 1.0000000000 1 1 1305.5800000000 100.0000000000 35 100 80.7428571428 False False 86 88 82 77 55 88 63 105 70 86 65 115 119 99 81 73 76 56 94 68 61 71 76 55 77 75 60 74 72 125 96 105 93 65 75 10567 1322.0200000000 155 10567 57 45 1321.1600000000 1322.5100000000 1.3500000000 142 11500 1.0000000000 1 1 1322.0200000000 100.0000000000 45 100 115.8888888888 False False 114 162 68 130 112 98 94 89 145 137 131 145 111 156 132 116 118 97 57 149 123 154 125 101 96 109 145 112 110 100 96 102 91 115 133 86 115 114 98 142 145 91 156 71 124 10568 1345.1000000000 155 10568 52 50 1344.7800000000 1345.3700000000 0.5900000000 153 3507 4.0000000000 1 1 1345.1000000000 100.0000000000 50 100 611.0800000000 False False 210 368 165 687 502 653 530 537 618 1225 517 68 617 499 833 1122 510 67 249 445 437 436 1541 528 851 468 607 486 766 623 668 194 654 224 1270 806 806 590 608 384 1270 587 1246 387 434 295 515 697 1131 623 10569 1350.2800000000 155 10569 9 9 1349.8400000000 1350.5900000000 0.7500000000 154 4236 3.3333333333 3 3 1349.9200000000 100.0000000000 9 100 87.2222222222 False False 53 72 131 132 66 58 77 112 84 10570 1354.9800000000 155 10570 13 12 1354.3100000000 1355.3000000000 0.9900000000 155 9695 0.6666666666 1 3 1354.7900000000 100.0000000000 12 100 72.2500000000 False False 64 57 52 67 63 62 63 58 70 180 67 64 10571 1367.4200000000 155 10571 53 44 1367.0000000000 1367.9000000000 0.9000000000 160 5636 1.0000000000 1 1 1367.4200000000 100.0000000000 44 100 88.8636363636 False False 110 90 69 79 84 109 133 114 75 99 149 108 67 90 132 80 80 93 103 99 76 64 90 66 72 64 98 114 91 81 62 71 116 74 80 97 65 89 73 111 76 70 77 70 10572 1370.8400000000 155 10572 48 48 1370.4500000000 1371.2300000000 0.7800000000 162 5179 0.6000000000 9 10 1370.7600000000 100.0000000000 48 100 170.4583333333 False False 116 233 151 157 182 183 132 164 98 190 231 188 181 157 224 176 160 174 137 101 169 235 194 200 170 165 199 198 158 149 193 123 196 78 188 188 238 151 131 137 172 179 185 62 205 232 179 173 10573 1382.7800000000 155 10573 55 43 1382.1200000000 1383.5200000000 1.4000000000 167 13268 1.0000000000 1 1 1382.7800000000 100.0000000000 43 100 85.1627906976 False False 85 153 75 82 78 84 60 52 109 94 89 111 78 76 68 73 53 93 105 91 95 78 81 87 103 84 75 61 85 70 72 113 106 88 87 68 73 93 121 72 77 84 80 10574 1390.1700000000 155 10574 54 48 1389.6600000000 1390.5300000000 0.8700000000 171 5780 0.2500000000 7 8 1390.1300000000 282.8261277979 48 100 150.3750000000 False False 104 282 94 149 191 123 148 145 75 176 213 155 172 168 129 183 152 155 158 109 160 181 183 152 140 194 138 178 133 142 146 115 154 89 171 128 169 153 101 176 120 155 184 69 161 167 125 153 3dd5cd2f-352d-4acf-accc-b5b6d7bac5c9 NA A143002 101 True False False 1 10575 1408.8700000000 155 10575 56 55 1408.4700000000 1409.2400000000 0.7700000000 181 3557 0.8571428571 6 7 1408.8600000000 131.9046602932 55 100 355.8909090909 False False 343 400 423 324 389 448 391 328 407 305 377 236 319 362 302 350 393 325 257 431 406 330 377 366 444 226 290 337 393 344 383 381 361 280 394 402 388 420 319 316 345 361 428 231 387 372 271 388 401 419 387 360 368 220 369 f6a88d9f-29ce-44c8-a1c8-4ee014fd4701 NA A143003 101 True False False 1 10576 1418.4600000000 155 10576 55 55 1418.1300000000 1418.7000000000 0.5700000000 187 1827 1.0000000000 7 11 1418.4500000000 407.4887794080 55 100 1090.3454545454 False False 1067 1279 1213 1125 1142 1214 1262 983 1116 747 1143 630 866 1205 1223 1044 1267 937 603 1321 1233 1154 1096 1141 1356 776 1149 1013 1171 1061 1190 1039 1212 948 1068 1164 1231 1482 1084 896 1178 1077 1315 578 1191 1042 785 1207 1329 1361 1173 1079 1168 585 1050 10577 1428.3900000000 155 10577 55 55 1428.1800000000 1428.6400000000 0.4600000000 192 5734 0.8888888888 4 9 1428.4000000000 336.9027711730 55 100 1573.4909090909 False False 1610 1686 1829 1571 1573 1847 1848 1419 1594 1083 1667 995 1341 1683 1834 1559 1901 1303 958 1795 1860 1640 1463 1709 1827 1318 1560 1464 1695 1515 1704 1493 1638 1344 1761 1653 1742 2237 1483 1385 1618 1645 1865 874 1571 1455 1179 1610 1985 1703 1707 1514 1600 1043 1586 e1c96184-edca-44c4-bb80-68492e5bf368 NA145015 A145015 101 True False False 1 10578 1455.3400000000 155 10578 55 55 1455.0900000000 1455.6100000000 0.5200000000 202 4792 1.0000000000 7 24 1455.4000000000 1027.7149552533 55 100 2666.4181818181 False False 2799 3106 3152 2821 2810 3042 3225 2216 2944 1730 2711 1411 2171 2992 3043 2870 3516 2328 1134 3214 3300 2838 2933 2984 3340 1643 3082 2402 3060 2579 2981 2769 2928 2046 2986 2728 3315 3249 2452 2045 2752 2638 3206 1042 2769 2429 1292 2612 3328 3193 3131 2740 2915 1174 2537 10579 1462.9800000000 155 10579 49 48 1462.4700000000 1463.4100000000 0.9400000000 206 1027 33.0000000000 1 1 1462.9800000000 100.0000000000 48 100 285.9791666666 False False 189 322 300 240 294 328 314 348 214 370 357 250 313 266 313 484 213 334 389 504 327 515 282 242 232 371 274 208 212 188 268 123 259 207 226 260 245 287 295 467 188 303 281 179 338 208 178 222 10580 1469.6000000000 155 10580 67 53 1469.0700000000 1472.3300000000 3.2600000000 210 6337 1.0000000000 1 1 1469.6000000000 100.0000000000 53 100 709.4716981132 False False 333 325 792 738 363 1149 1736 310 132 983 504 83 1263 110 604 2207 356 586 2593 106 268 425 409 618 546 412 795 647 794 854 697 187 206 240 1126 433 2230 348 317 757 780 442 324 332 65 911 2357 1917 186 315 1077 338 976 10581 1475.8600000000 155 10581 48 47 1475.3600000000 1476.5400000000 1.1800000000 211 676 18.0000000000 1 1 1475.8600000000 100.0000000000 47 100 406.1276595744 False False 115 238 170 303 319 333 141 162 390 1319 235 69 206 189 510 1494 286 131 215 157 241 1466 194 587 327 222 125 467 193 269 310 1190 507 334 174 269 128 1250 210 950 228 234 148 239 407 1160 277 10582 1485.7400000000 155 10582 56 47 1485.3000000000 1486.4300000000 1.1300000000 215 11399 1.0000000000 1 1 1485.7400000000 100.0000000000 47 100 124.6808510638 False False 118 168 119 135 116 113 118 120 114 114 147 142 185 113 62 100 127 140 145 131 122 111 134 99 170 112 107 135 152 103 137 148 75 83 138 139 127 117 83 168 106 157 147 111 115 116 121 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- Alkane M000535 101 n- C15H32 InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3 629-62-9 ChEBI:28897 C08388 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- A150001 101 C15H32 629-62-9 True False False 1 10583 1500.0000000000 155 10583 55 55 1499.8400000000 1500.1800000000 0.3400000000 221 4644 0.9545454545 14 22 1500.0000000000 877.7163683607 55 100 3718.9818181818 False False 4110 3827 4073 4253 3569 3881 3559 2581 3795 3150 3596 4038 2416 3998 3157 4225 4193 3657 4471 3987 3429 3918 3848 3441 4024 4412 4075 3925 3751 3179 3266 4068 4013 3717 3443 3584 4143 4204 3919 3396 3702 3985 3882 3773 3672 2886 3441 3008 3718 3859 3637 3886 3802 3917 3085 10584 1508.6500000000 155 10584 67 47 1507.8400000000 1509.3200000000 1.4800000000 226 8789 1.0000000000 1 1 1508.6500000000 100.0000000000 47 100 99.5957446808 False False 88 77 95 82 87 110 61 84 90 83 124 107 121 102 108 53 118 80 96 116 71 110 160 96 109 109 118 72 65 103 133 143 121 89 90 127 102 120 64 101 117 104 105 95 104 99 72 10585 1519.1500000000 155 10585 14 13 1518.5100000000 1519.6500000000 1.1400000000 231 5731 1.0000000000 2 2 1519.1600000000 100.0000000000 13 100 78.9230769230 False False 84 137 87 82 57 64 93 83 80 73 59 63 64 10586 1521.8000000000 155 10586 54 46 1521.0000000000 1522.5800000000 1.5800000000 232 5272 1.0000000000 1 1 1521.8000000000 100.0000000000 46 100 234.5434782608 False False 78 445 168 305 272 80 183 338 144 69 139 143 387 628 145 60 53 71 102 80 467 82 413 211 114 222 315 208 363 126 542 293 301 157 183 470 78 130 447 62 346 298 172 178 419 302 10587 1527.8400000000 155 10587 55 45 1527.2800000000 1528.5100000000 1.2300000000 234 4195 4.0000000000 1 1 1527.8400000000 100.0000000000 45 100 165.6444444444 False False 112 204 208 182 106 67 137 197 288 133 148 72 241 379 92 87 144 68 238 203 242 160 183 92 216 125 225 82 156 68 78 231 229 134 211 97 292 189 185 71 91 157 174 296 164 10588 1537.0200000000 155 10588 72 41 1535.4100000000 1537.8800000000 2.4700000000 240 13650 1.0000000000 1 1 1537.0200000000 100.0000000000 41 100 112.6341463414 False False 143 422 111 62 82 77 107 102 102 105 96 173 65 91 99 78 86 67 103 107 101 144 63 89 72 176 91 139 86 97 106 98 103 119 140 73 252 105 120 95 71 10589 1552.6800000000 155 10589 55 48 1551.9000000000 1553.1700000000 1.2700000000 248 3978 1.5000000000 2 2 1552.6600000000 100.0000000000 48 100 169.3541666666 False False 189 370 249 156 178 109 170 160 125 144 206 143 188 150 117 206 340 228 205 239 168 171 68 193 163 207 85 205 112 209 157 191 148 95 101 187 85 158 112 167 105 218 221 191 166 146 96 132 10590 1569.7000000000 155 10590 58 54 1569.1100000000 1570.6500000000 1.5400000000 256 10633 1.0000000000 1 1 1569.7000000000 100.0000000000 54 100 371.5740740740 False False 343 556 296 437 428 444 340 70 346 98 265 491 72 492 61 479 444 400 554 422 155 315 457 442 250 555 493 443 383 423 402 470 434 434 391 398 334 394 316 368 402 474 368 377 415 124 271 495 384 221 398 451 396 394 10591 1574.4400000000 155 10591 27 19 1573.6400000000 1574.9500000000 1.3100000000 257 12153 1.0000000000 1 1 1574.4400000000 100.0000000000 19 100 80.8947368421 False False 108 73 59 100 93 58 80 112 59 104 78 66 71 65 75 77 103 70 86 10592 1583.6100000000 155 10592 31 18 1583.0400000000 1584.5100000000 1.4700000000 262 8249 1.0000000000 1 1 1583.6100000000 100.0000000000 18 100 95.0555555555 False False 66 125 60 124 78 87 125 180 72 74 98 97 107 64 142 81 79 52 10593 1594.3400000000 155 10593 26 20 1593.5500000000 1594.9000000000 1.3500000000 269 9590 1.0000000000 1 2 1594.2800000000 109.2297349441 20 100 73.4500000000 False False 64 63 62 102 63 68 83 99 90 64 56 80 94 66 63 81 69 54 78 70 10594 1599.9300000000 155 10594 35 25 1598.9600000000 1600.9300000000 1.9700000000 272 1974 1.0000000000 1 1 1599.9300000000 100.0000000000 25 100 76.1200000000 False False 99 53 62 71 56 71 137 75 72 63 95 79 60 65 98 51 100 68 78 86 63 54 86 75 86 10595 1612.2500000000 155 10595 52 47 1611.7200000000 1612.6300000000 0.9100000000 276 347 5.6666666666 3 6 1612.2400000000 124.4693032223 47 100 278.9361702127 False False 163 336 231 120 354 382 290 254 200 329 225 581 208 175 612 181 129 115 355 459 151 304 305 191 228 356 165 147 84 349 87 888 347 182 273 250 251 166 155 385 538 487 70 213 435 183 221 10596 1616.6200000000 155 10596 48 46 1616.2600000000 1617.0900000000 0.8300000000 277 4095 0.7777777777 7 9 1616.6400000000 188.5539571775 46 100 231.1304347826 False False 303 452 225 207 215 254 261 281 152 124 317 257 292 120 59 254 349 297 296 295 137 318 186 235 165 262 184 342 139 255 221 414 114 95 137 279 208 231 96 312 281 220 235 239 168 149 10597 1633.2900000000 155 10597 43 39 1632.7900000000 1633.8300000000 1.0400000000 284 14382 1.0000000000 1 1 1633.2900000000 100.0000000000 39 100 107.6153846153 False False 103 138 129 73 94 98 92 148 123 105 146 86 144 153 165 108 70 161 77 125 91 105 103 123 93 123 78 136 61 114 90 87 111 80 118 68 82 129 67 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 10598 1644.8800000000 155 10598 50 48 1644.4600000000 1645.1900000000 0.7300000000 289 827 0.7111111111 43 45 1644.8600000000 109.2933836135 48 100 366.0000000000 False False 501 584 307 229 453 394 603 343 219 169 420 386 400 213 98 457 586 560 554 708 190 361 201 490 349 579 197 426 244 450 496 388 157 124 237 458 277 550 135 442 57 454 453 413 644 285 111 216 10599 1653.0400000000 155 10599 50 48 1652.6200000000 1653.4100000000 0.7900000000 292 3250 1.0000000000 1 5 1653.0100000000 192.1079192479 48 100 267.4583333333 False False 223 489 333 243 328 285 309 324 215 202 259 288 266 176 249 372 286 373 266 207 252 322 233 340 268 310 250 354 264 246 260 186 207 238 224 267 246 272 201 325 135 287 334 174 276 279 173 222 10600 1665.2300000000 155 10600 59 40 1664.3500000000 1666.5000000000 2.1500000000 296 10158 1.0000000000 1 1 1665.2300000000 100.0000000000 40 100 115.8000000000 False False 226 83 115 147 99 87 80 100 88 89 136 70 186 162 66 109 107 58 197 173 79 145 110 67 160 182 127 78 101 85 109 88 84 165 171 106 106 126 90 75 10601 1681.2900000000 155 10601 57 47 1680.6500000000 1681.8400000000 1.1900000000 304 1754 3.0000000000 1 1 1681.2900000000 100.0000000000 47 100 110.0000000000 False False 93 245 123 109 60 82 105 102 57 132 114 107 95 166 121 101 131 123 65 148 91 91 121 140 88 78 104 112 88 110 89 150 78 100 101 102 86 161 138 132 137 73 79 96 104 118 124 10602 1688.7900000000 155 10602 31 23 1688.1900000000 1689.4600000000 1.2700000000 309 6887 1.0000000000 1 1 1688.7900000000 100.0000000000 23 100 71.1304347826 False False 74 91 60 75 69 80 80 68 78 60 82 53 71 60 62 74 67 74 60 91 75 73 59 10603 1698.7200000000 155 10603 55 51 1698.1900000000 1699.2300000000 1.0400000000 315 3204 2.0000000000 1 1 1698.7200000000 100.0000000000 51 100 176.5294117647 False False 340 537 349 114 119 208 147 58 187 122 108 199 149 185 86 219 89 424 180 118 189 187 136 145 219 172 130 193 159 68 176 200 327 200 219 109 166 194 233 102 106 88 105 66 128 72 200 260 207 201 108 10604 1702.5900000000 155 10604 22 19 1702.1500000000 1703.3700000000 1.2200000000 316 3582 0.4000000000 3 5 1702.4000000000 138.2084401925 19 100 127.9473684210 False False 163 122 118 87 98 108 82 128 123 179 99 159 148 72 80 190 183 113 179 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 10605 1707.8000000000 155 10605 53 53 1707.5100000000 1708.0000000000 0.4900000000 319 3473 0.9818181818 32 55 1707.7700000000 504.0588756570 53 100 1312.0943396226 False True 1432 1520 1464 1474 1226 1292 1326 800 1353 924 977 1444 637 1488 1509 1491 1385 1460 1527 975 1426 1387 1340 816 1440 1460 1517 1468 1276 1192 1310 1538 1308 1358 1390 1495 1354 1191 1406 1405 1488 1162 1367 1423 906 1052 1465 1423 1212 1360 1389 1290 1223 10606 1720.5800000000 155 10606 29 28 1720.2500000000 1721.0700000000 0.8200000000 324 3113 1.3333333333 1 3 1720.5100000000 110.4339650620 28 100 117.2142857142 False False 100 106 74 101 60 172 104 147 111 87 105 110 109 251 57 186 150 113 203 99 111 106 101 97 110 115 121 76 10607 1745.5600000000 155 10607 52 44 1744.8700000000 1746.2900000000 1.4200000000 333 8057 1.0000000000 1 1 1745.5600000000 100.0000000000 44 100 166.9090909090 False False 236 253 120 149 198 154 238 170 174 216 108 73 117 72 173 178 153 428 107 118 141 314 226 133 186 331 181 236 150 95 286 109 160 152 154 100 125 104 73 139 178 114 124 98 10608 1753.0500000000 155 10608 65 53 1752.4400000000 1753.5300000000 1.0900000000 335 4704 2.0000000000 1 1 1753.0500000000 100.0000000000 53 100 278.3396226415 False False 132 234 151 304 146 191 127 485 117 581 599 171 559 136 154 196 166 113 197 1048 169 83 120 2842 136 97 177 141 205 92 194 128 156 118 200 146 148 498 157 111 169 193 152 170 955 164 175 174 182 160 169 218 146 7fba778c-d6b8-495c-bfe7-1cb8ec4abeab Glutamine Acid (Amino) M000032 101 L- C5H10N2O3 InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 56-85-9 ChEBI:18050 C00064 glutamine 7ae2d13b-ff9a-421b-b5f3-2105356ecce1 Glutamine, DL- (3TMS) A178001 101 C14H34N2O3Si3 True False False 1 10609 1765.5000000000 155 10609 48 48 1765.2200000000 1765.7700000000 0.5500000000 339 3707 0.6000000000 2 10 1765.4800000000 1535.5831441153 48 100 3287.4375000000 False False 1054 1706 2095 3838 1910 4353 2192 2550 3736 3636 3300 3308 3292 3094 7885 2815 1712 1450 1625 2531 5946 1570 5475 4671 2090 1901 5415 1821 2323 980 5899 1194 6692 5352 3524 3011 5123 2570 4665 1886 3264 3332 2316 806 2979 6508 6016 2386 10610 1774.8600000000 155 10610 31 23 1774.0500000000 1775.5200000000 1.4700000000 340 6214 1.0000000000 1 1 1774.8600000000 100.0000000000 23 100 82.5652173913 False False 87 87 79 75 88 71 89 81 103 58 126 74 70 74 105 57 92 100 69 85 97 66 66 10611 1783.7100000000 155 10611 12 9 1783.3200000000 1784.2300000000 0.9100000000 342 12983 1.0000000000 1 1 1783.7100000000 100.0000000000 9 100 72.0000000000 False False 90 55 84 60 95 63 73 73 55 10612 1789.3400000000 155 10612 52 45 1788.7400000000 1790.1300000000 1.3900000000 345 14321 1.0000000000 1 1 1789.3400000000 100.0000000000 45 100 112.0000000000 False False 128 85 101 94 103 73 134 76 95 119 115 113 120 137 149 65 121 140 113 134 133 144 120 128 91 125 137 117 94 73 117 72 103 95 141 81 106 151 87 137 123 109 128 112 101 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- Alkane M000539 101 n- C18H38 InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 593-45-3 ChEBI:32926 C19641 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- A180008 101 C18H38 593-45-3 True False False 1 10613 1800.0700000000 155 10613 55 55 1799.8800000000 1800.2100000000 0.3300000000 347 5030 1.0000000000 13 23 1800.0000000000 477.1593305737 55 100 6443.9090909090 False False 6701 6955 6582 7439 5851 6211 6763 4517 6811 5829 5669 6444 4290 7051 6142 7034 6804 6463 6526 6770 6695 6512 6545 6357 6786 7053 7138 7277 6759 5808 5499 7126 7068 6633 6168 6347 7427 6648 6904 6543 7137 7200 7180 5939 6367 5573 5167 4892 6720 6692 6598 6294 6581 6529 5401 10614 1803.4300000000 155 10614 12 12 1803.1600000000 1804.1600000000 1.0000000000 347 11842 1.0000000000 1 1 1803.4300000000 100.0000000000 12 100 299.5833333333 False False 290 1191 86 126 292 275 355 509 123 73 114 161 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 10615 1811.6000000000 155 10615 48 48 1811.3300000000 1812.4400000000 1.1100000000 348 162 0.9237288135 56 118 1811.6000000000 936.7614045364 48 100 7361.1666666666 False False 6965 7092 7326 6394 6868 6375 6992 7216 8208 9031 6949 6290 6973 7449 10753 7113 7240 7071 7092 7396 9770 7181 8271 7201 6722 6659 6938 7040 7548 6844 6254 7116 9361 7012 6761 6836 7131 7102 9531 7038 8529 6484 6975 6936 6865 7227 8318 6893 10616 1815.5800000000 155 10616 38 38 1814.1100000000 1816.7600000000 2.6500000000 348 163 0.8461538461 25 39 1815.5500000000 693.8566474291 38 100 5478.6315789473 False False 6275 470 6910 6020 5246 4582 5977 6600 5937 5012 6245 4037 7321 6960 7441 6974 7066 6690 5931 5258 6858 7047 3653 6211 4800 6404 2731 2247 5818 3110 6225 6039 5781 5951 6227 6031 3471 2632 10617 1839.7800000000 155 10617 52 47 1839.0200000000 1840.3100000000 1.2900000000 358 1925 4.0000000000 2 2 1839.6600000000 100.0000000000 47 100 286.8510638297 False False 204 255 258 272 449 326 298 129 265 487 263 308 263 282 350 338 277 284 220 214 397 420 557 211 283 291 354 254 340 279 127 209 250 323 393 378 193 168 325 182 331 404 83 317 298 167 206 10618 1848.5600000000 155 10618 54 37 1847.7200000000 1849.5600000000 1.8400000000 362 2150 0.1851851851 15 54 1848.5500000000 248.2231262386 37 100 115.7297297297 False False 124 323 132 61 75 74 61 119 102 114 83 89 553 128 73 166 81 60 112 80 136 154 65 137 160 88 77 120 62 84 75 60 115 71 84 95 89 10619 1854.3600000000 155 10619 58 41 1853.3900000000 1854.9400000000 1.5500000000 365 14819 1.0000000000 1 1 1854.3600000000 100.0000000000 41 100 125.8536585365 False False 114 226 135 135 120 121 122 149 70 151 107 153 148 76 163 163 115 89 160 106 158 131 122 111 141 121 122 146 133 137 81 123 93 169 141 126 133 106 78 88 77 10620 1870.0000000000 155 10620 52 35 1869.1400000000 1871.3000000000 2.1600000000 371 11170 1.0000000000 1 1 1870.0000000000 100.0000000000 35 100 77.6857142857 False False 100 76 68 90 115 99 86 84 77 81 78 152 69 73 62 98 55 70 53 72 77 69 66 76 74 69 100 53 89 56 82 67 68 53 62 10621 1876.3000000000 155 10621 92 47 1874.5100000000 1877.5400000000 3.0300000000 372 12529 1.0000000000 1 1 1876.3000000000 100.0000000000 47 100 140.4893617021 False False 180 295 179 81 110 113 113 101 121 145 148 115 131 114 138 91 613 320 76 272 122 106 110 128 101 95 62 311 95 182 253 164 140 87 68 95 69 88 74 197 72 94 124 52 107 75 76 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane Alkane M000543 101 n- C19H40 InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 ChEBI:32927 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane A190001 101 C19H40 True False False 1 10622 1900.0000000000 155 10622 55 55 1899.8000000000 1900.1500000000 0.3500000000 382 5279 1.0000000000 15 34 1900.0000000000 564.4974642471 55 100 7913.6000000000 False False 8865 8499 8056 8791 7501 8034 7625 5104 8539 6998 7527 8240 5090 8674 7306 8667 8566 7603 8590 8416 7750 8588 8588 7746 8375 9089 8526 8996 8428 6622 6882 8718 8669 8037 8050 8093 9121 7953 8114 7605 8817 8335 8203 7391 8016 6700 6697 6104 7553 7926 8309 7951 8214 7718 6673 10623 1908.1800000000 155 10623 8 8 1907.9100000000 1908.5800000000 0.6700000000 385 6812 0.7500000000 1 4 1907.9400000000 100.0000000000 8 100 197.2500000000 False False 178 392 220 64 327 94 205 98 10624 1914.3000000000 155 10624 32 26 1913.3000000000 1916.2000000000 2.9000000000 386 4896 1.0000000000 1 1 1914.3000000000 100.0000000000 26 100 133.4230769230 False False 322 212 62 66 67 278 136 88 90 234 88 206 67 61 130 275 345 53 61 57 55 93 146 70 125 82 10625 1929.4400000000 155 10625 80 46 1927.9600000000 1930.3900000000 2.4300000000 391 7076 1.0000000000 1 1 1929.4400000000 100.0000000000 46 100 103.0434782608 False False 91 99 82 88 107 92 104 71 69 138 118 99 107 112 99 86 91 71 73 131 131 130 108 145 111 69 82 124 112 118 98 72 130 94 118 83 106 99 81 103 106 145 99 149 100 99 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 10626 1939.9200000000 155 10626 48 48 1939.1700000000 1940.5200000000 1.3500000000 397 1378 0.7956204379 66 137 1939.9200000000 951.9408315878 48 100 4808.4375000000 False False 5635 8278 4415 4029 4689 4319 6067 6951 2510 1687 5443 4523 7152 3545 1491 8732 4242 7998 7984 9135 1660 8298 2607 5337 6235 7813 2923 8212 3639 5009 3544 4793 1230 3222 3875 6196 3649 6832 1190 7519 1155 4665 4822 4637 4973 2859 1105 3981 10627 1946.1300000000 155 10627 15 14 1945.7700000000 1946.7900000000 1.0200000000 399 394 0.2978723404 36 47 1946.0800000000 374.1261881628 14 100 186.7857142857 False False 278 604 158 91 66 56 251 70 67 94 240 250 82 308 10628 1977.2400000000 155 10628 43 34 1976.2600000000 1977.8300000000 1.5700000000 407 10719 1.0000000000 1 1 1977.2400000000 100.0000000000 34 100 73.5000000000 False False 105 75 76 66 77 72 85 53 80 73 87 51 90 85 55 75 101 61 74 72 53 68 60 73 84 62 57 79 82 71 71 95 69 62 10629 1986.6400000000 155 10629 56 35 1985.4800000000 1987.3900000000 1.9100000000 411 685 0.2000000000 7 25 1986.6400000000 199.7870355791 35 100 111.3428571428 False False 106 217 112 81 94 77 120 125 87 89 117 173 99 164 165 188 160 107 84 144 99 136 55 95 116 98 66 127 62 108 124 64 74 73 91 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 10630 1997.2900000000 155 10630 47 47 1996.8000000000 1997.8800000000 1.0800000000 413 453 0.8606557377 114 122 1997.3900000000 139.5275313566 47 100 588.5531914893 False False 928 1276 452 501 510 710 718 281 469 797 600 541 430 520 684 1292 690 548 248 617 961 476 793 406 621 476 821 580 569 521 597 517 399 508 543 493 468 523 711 269 504 643 713 494 450 420 374 10631 2009.8300000000 155 10631 69 52 2008.8800000000 2010.8900000000 2.0100000000 418 8996 1.0000000000 1 1 2009.8300000000 100.0000000000 52 100 188.2500000000 False False 123 103 167 144 125 185 106 75 140 722 193 192 60 127 63 144 127 144 652 84 129 191 76 196 232 129 175 205 79 101 195 177 98 91 204 101 324 389 117 138 177 145 213 68 915 156 88 115 128 184 464 113 16096f13-be3a-44d0-88e0-01d116e70779 beta-D-Galactopyranoside, 1-isopropyl-, 1-thio- M001041 101 C9H18O5S InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1 CHEBI:61448 a0e04178-c333-452d-ae85-d3e65dc27cc1 beta-D-Galactopyranoside, 1-isopropyl-, 1-thio- (4TMS) A205010 101 C21H50O5SSi4 True False False 1 10632 2061.7200000000 155 10632 31 25 2061.0200000000 2062.6800000000 1.6600000000 435 3240 0.6666666666 1 6 2061.6800000000 214.5805886145 25 100 130.7200000000 False False 146 104 69 114 161 205 136 159 211 207 136 229 59 203 67 68 178 110 93 143 94 109 91 121 55 10633 2070.7700000000 155 10633 48 48 2070.4700000000 2071.1400000000 0.6700000000 438 2804 0.8369565217 39 92 2070.8100000000 402.3895335869 48 100 911.1250000000 False False 772 1704 873 965 969 815 1020 950 780 883 950 877 1055 973 604 1217 936 1020 1041 1293 707 1153 985 1179 727 974 893 1026 982 640 875 770 576 866 922 976 819 863 673 1131 497 908 969 800 942 746 610 828 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 10634 2078.4800000000 155 10634 48 48 2078.0200000000 2078.9500000000 0.9300000000 441 3994 0.8066298342 74 181 2078.5000000000 981.7416174734 48 100 3694.9583333333 False False 2122 4345 1995 3713 3639 3643 4707 4202 3171 3230 3539 3913 4653 4007 2666 5054 2004 5070 4858 4831 3023 4827 3458 4431 4718 4425 3567 6006 3588 2503 3614 1867 2796 3285 4254 4363 4259 3781 2893 5110 2087 4084 3573 1894 3490 3664 2352 4084 565ff3af-8afa-4ee9-9fc4-6b119784a5bb Uric acid Purine M000699 101 C5H4N4O3 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 69-93-2 ChEBI:17775 C00366 urate 18c9bf1b-a685-4b88-bab4-8661b23bf501 Uric acid (4TMS) A211006 101 C17H36N4O3Si4 True False False 1 10635 2089.2800000000 155 10635 60 40 2087.9100000000 2090.5900000000 2.6800000000 445 859 0.0952380952 31 63 2089.1400000000 217.3120179723 40 100 93.7750000000 False False 172 330 94 128 104 79 75 81 91 83 74 102 81 58 256 78 83 55 77 68 86 74 58 104 81 84 104 107 64 65 77 76 85 65 56 55 131 91 58 61 10636 2130.2900000000 155 10636 48 48 2129.9900000000 2130.6200000000 0.6300000000 456 2650 0.8958333333 13 48 2130.2300000000 579.4778441342 48 100 1579.4583333333 False False 1670 1596 1730 1554 1481 1655 1541 1759 1499 1517 1638 1727 1706 1538 1457 1705 1776 1737 1646 1955 1513 1947 1661 1672 1347 1550 1560 1773 1636 1227 1547 1531 1404 1491 1510 1661 1687 1654 1494 1755 1040 1512 1445 1372 1672 1503 1285 1478 10637 2136.8100000000 155 10637 48 48 2136.2400000000 2137.2500000000 1.0100000000 457 1624 0.9180327868 5 61 2136.8000000000 1827.2502558573 48 100 85913.9166666667 False False 92029 54818 95091 91564 86611 90361 84526 89638 86633 89849 92413 91014 87072 86451 93574 75496 81686 87077 81736 74982 91770 84198 87210 81032 87019 84964 82979 83255 89285 80913 90186 92633 84201 90763 90994 89792 89918 92081 87755 78287 60850 87171 83478 81483 97372 90018 86167 85473 10638 2151.6500000000 155 10638 63 44 2150.5400000000 2152.7600000000 2.2200000000 462 10225 1.0000000000 1 2 2151.5400000000 103.8598786680 44 100 114.1590909090 False False 97 192 152 128 92 101 101 117 85 68 125 78 140 86 138 136 146 163 166 94 180 112 144 102 118 112 116 116 90 103 124 64 111 121 131 87 91 142 57 103 98 106 94 96 10639 2173.9000000000 155 10639 11 11 2173.3100000000 2174.7200000000 1.4100000000 467 5297 1.0000000000 1 1 2173.9000000000 100.0000000000 11 100 64.6363636363 False False 57 70 52 78 64 66 66 80 60 60 58 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 10640 2200.0000000000 155 10640 55 55 2199.8500000000 2200.1800000000 0.3300000000 475 2785 0.9333333333 14 45 2200.0000000000 1858.8076786651 55 100 10513.1818181818 False False 11528 10237 10955 11793 9742 11353 10407 6632 11239 8917 9366 10797 6360 11807 9487 11977 11764 10633 10878 10431 9944 11246 11556 11336 10785 11498 11812 11994 10938 9345 9418 12162 11952 11079 9590 10866 12192 11299 10866 10267 11152 11624 11022 10524 10017 8535 8806 7120 10452 10204 10782 9999 11711 10847 8982 10641 2216.3600000000 155 10641 59 49 2215.3700000000 2217.2400000000 1.8700000000 477 13581 1.0000000000 1 1 2216.3600000000 100.0000000000 49 100 140.0816326530 False False 129 219 109 136 162 100 127 154 124 147 157 166 175 144 98 201 146 134 143 189 98 193 266 211 136 142 96 182 135 98 92 133 139 114 132 128 140 149 112 166 71 74 144 128 93 157 135 95 145 10642 2223.2100000000 155 10642 50 33 2222.3100000000 2224.5500000000 2.2400000000 478 14880 1.0000000000 1 1 2223.2100000000 100.0000000000 33 100 77.2727272727 False False 52 135 82 82 58 65 85 63 77 78 85 72 68 89 70 79 107 62 82 73 106 69 71 65 88 64 66 98 89 77 67 66 60 10643 2243.3000000000 155 10643 51 48 2242.6000000000 2244.0900000000 1.4900000000 483 3392 34.0000000000 1 1 2243.3000000000 100.0000000000 48 100 471.8750000000 False False 337 761 589 370 472 450 512 550 484 600 399 373 446 445 531 587 627 515 633 538 514 493 484 417 384 579 493 407 423 397 450 357 427 520 415 422 381 490 548 535 364 317 381 367 492 469 465 440 10644 2262.8900000000 155 10644 27 20 2261.6100000000 2263.9300000000 2.3200000000 490 11966 1.0000000000 1 1 2262.8900000000 100.0000000000 20 100 82.2500000000 False False 84 79 67 134 106 67 60 103 67 93 83 63 112 79 91 71 68 77 70 71 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 10645 2278.2100000000 155 10645 49 49 2277.5900000000 2278.5900000000 1.0000000000 492 1494 0.8173913043 15 115 2278.2100000000 3869.1780104894 49 100 23632.9591836735 False False 21145 22613 23261 24168 25120 23470 26445 25318 23439 24681 26335 24648 25555 25044 22039 25437 25220 26449 25699 25637 22610 26779 25495 26302 22903 26408 26324 26466 24838 19085 25238 21273 21618 24406 24478 24757 24363 24374 21021 27135 16205 73 25356 24957 17671 24744 25483 21611 24319 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 10646 2283.7700000000 155 10646 47 47 2283.1700000000 2284.3800000000 1.2100000000 493 2494 0.6338028169 30 71 2283.7700000000 474.0847328777 47 100 1425.7021276595 False False 1115 1228 1212 1419 1334 1831 1535 1325 1330 1694 1430 1720 1173 1190 2046 1409 1695 1604 2278 1218 1522 1385 1670 1226 1685 1511 1848 1497 864 1359 1166 1170 1314 1199 1436 1503 1227 1185 2003 811 1589 1526 954 1621 1477 1234 1240 10647 2293.5900000000 155 10647 51 47 2293.0400000000 2294.3800000000 1.3400000000 499 5212 1.0000000000 1 1 2293.5900000000 100.0000000000 47 100 184.8936170212 False False 142 281 139 186 182 177 207 112 177 170 212 226 96 193 113 255 157 213 123 244 144 241 204 243 208 243 197 230 176 98 191 87 148 181 217 199 216 165 165 225 212 208 157 184 183 170 193 10648 2319.8800000000 155 10648 41 28 2318.8000000000 2320.7700000000 1.9700000000 504 6204 1.0000000000 1 1 2319.8800000000 100.0000000000 28 100 86.6428571428 False False 65 120 85 81 79 97 94 78 105 63 99 75 77 124 115 115 70 68 72 65 77 89 70 84 91 116 62 90 10649 2326.5200000000 155 10649 53 50 2325.8500000000 2327.3200000000 1.4700000000 505 29 8.0000000000 2 2 2326.5000000000 100.0000000000 50 100 370.1000000000 False False 610 354 151 174 480 185 86 1206 730 465 59 269 1446 152 710 96 672 173 206 1000 123 188 251 307 317 259 964 230 526 115 518 266 1182 200 196 159 57 217 59 167 167 130 346 527 174 54 348 1031 128 75 10650 2342.8600000000 155 10650 7 7 2342.5400000000 2343.2100000000 0.6700000000 512 14335 1.0000000000 1 1 2342.8600000000 100.0000000000 7 100 62.7142857142 False False 51 79 58 55 69 68 59 10651 2352.0700000000 155 10651 55 44 2351.1800000000 2352.9300000000 1.7500000000 514 3695 14.0000000000 1 1 2352.0700000000 100.0000000000 44 100 130.7272727272 False False 218 450 385 84 116 73 84 110 107 82 146 88 94 69 85 365 114 104 116 104 154 127 152 112 114 119 86 175 108 188 97 78 75 87 85 107 90 71 129 106 191 150 79 78 10652 2400.8900000000 155 10652 60 48 2399.7700000000 2401.8500000000 2.0800000000 525 8536 1.0000000000 1 1 2400.8900000000 100.0000000000 48 100 126.5833333333 False False 62 242 207 106 130 132 150 142 86 74 134 127 112 123 103 154 119 247 170 212 96 164 122 128 102 146 97 171 138 119 77 147 92 103 101 148 91 145 77 128 94 125 145 95 118 114 68 93 10653 2434.4800000000 155 10653 62 49 2433.5000000000 2435.3900000000 1.8900000000 534 9793 1.0000000000 1 1 2434.4800000000 100.0000000000 49 100 119.0612244897 False False 127 323 135 108 101 112 127 110 106 139 127 104 117 108 98 135 165 119 130 149 128 107 101 148 132 109 116 142 118 74 102 130 71 104 132 84 61 89 116 141 95 161 114 71 147 125 115 76 85 10654 2470.5400000000 155 10654 50 48 2470.0300000000 2471.2800000000 1.2500000000 543 4735 0.7500000000 4 4 2470.5500000000 100.0000000000 48 100 267.9583333333 False False 186 470 272 252 240 255 266 332 215 182 302 274 349 188 193 370 297 488 384 393 199 384 232 312 249 298 229 431 213 244 210 250 157 240 248 339 247 270 204 305 108 221 279 200 292 248 176 169 10655 2601.8500000000 155 10655 79 51 2600.4500000000 2602.7700000000 2.3200000000 566 6877 1.0000000000 1 1 2601.8500000000 100.0000000000 51 100 87.8431372549 False False 80 82 116 111 77 88 82 87 91 57 81 72 74 101 102 101 134 72 91 87 87 64 91 87 104 131 55 59 104 78 85 110 77 95 93 118 81 80 102 98 72 90 82 67 59 59 71 104 75 108 108 10656 2616.6100000000 155 10656 47 47 2615.9800000000 2617.0900000000 1.1100000000 569 1120 6.2500000000 3 8 2616.6100000000 1451.4218486246 47 100 32342.2765957447 False False 34931 32354 34800 28455 30127 27773 30172 31633 35202 36947 28506 33319 31641 31916 40669 31948 34434 31304 31686 33222 36152 32660 34672 30677 28478 30837 31939 32097 34441 33991 30566 35765 37020 33353 28131 31671 28031 30850 35778 29790 28849 29823 34395 32456 28869 38137 29620 10657 2620.1800000000 155 10657 22 22 2619.1600000000 2620.8100000000 1.6500000000 569 1154 2.0000000000 2 4 2619.6400000000 1228.5990327347 22 100 16590.3181818182 False False 1558 21831 4934 27929 20728 17347 14135 33431 1823 26658 14441 10890 29612 18756 3938 22177 25579 9962 11962 6419 31392 9485 10658 2621.6100000000 155 10658 17 17 2621.3400000000 2622.4800000000 1.1400000000 569 1110 0.8181818181 4 44 2621.6300000000 3344.0134176459 17 100 25544.7058823529 False False 9567 26215 26325 25812 28232 26496 27969 29750 30085 27537 18499 27103 24940 26181 28472 25476 25601 0395cf9d-b000-48f1-b131-2a0fa4bbdfb7 NA A269002 101 True False False 1 10659 2657.2300000000 155 10659 50 50 2656.7900000000 2657.7100000000 0.9200000000 580 3408 0.8064516129 18 31 2657.2200000000 972.4850229030 50 100 488.0000000000 False False 525 872 471 294 555 581 581 513 364 412 585 69 459 477 372 516 486 712 608 492 695 508 526 398 533 433 587 418 582 338 604 685 614 511 348 383 589 388 618 365 555 103 127 533 454 505 836 448 414 358 10660 2684.5900000000 155 10660 59 47 2683.8600000000 2685.4600000000 1.6000000000 588 7910 1.0000000000 1 2 2684.5400000000 210.8007204051 47 100 124.2553191489 False False 131 146 128 61 115 146 162 106 105 119 103 134 158 80 156 106 146 143 146 178 103 132 98 172 127 149 114 151 93 143 141 138 123 88 78 135 77 138 81 140 114 91 101 201 128 118 97 10661 2692.2800000000 155 10661 10 10 2691.6100000000 2692.5000000000 0.8900000000 590 3719 2.0000000000 1 1 2692.2800000000 100.0000000000 10 100 79.1000000000 False False 93 145 65 59 85 61 80 61 75 67 10662 2693.7800000000 155 10662 12 9 2693.5600000000 2694.2700000000 0.7100000000 591 930 0.6666666666 1 3 2694.0200000000 100.0000000000 9 100 82.5555555555 False False 73 115 70 64 98 90 102 63 68 695ee371-8df9-4915-942e-8b5ea4c7cf09 Trehalose, alpha,alpha'- Sugar (Disaccharide) M000671 101 D-, alpha-, D- alpha'- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 99-20-7 ChEBI:16551 C01083 trehalose 1a695ffd-3a06-4b79-a4c1-a600d9563358 Trehalose, alpha,alpha'-, D- (8TMS) A274002 101 C36H86O11Si8 True False False 1 10663 2719.8500000000 155 10663 48 48 2719.3800000000 2720.3600000000 0.9800000000 598 964 0.8709677419 17 31 2719.8500000000 235.2108399675 48 100 724.6458333333 False False 581 1063 510 728 730 863 900 1029 657 651 882 738 856 782 483 920 516 860 773 1016 592 836 771 899 670 698 677 791 632 648 623 493 565 558 770 813 879 661 559 938 341 767 768 443 833 679 522 819 10664 2731.3600000000 155 10664 55 47 2730.3700000000 2732.1400000000 1.7700000000 600 2464 0.1250000000 2 32 2731.2900000000 439.3036839220 47 100 214.8510638297 False False 206 425 270 141 182 205 215 323 126 116 259 202 295 153 138 348 304 302 332 241 105 381 146 174 246 307 136 189 187 252 189 272 98 189 139 259 197 264 59 271 163 313 194 206 148 79 152 10665 2786.3200000000 155 10665 60 55 2785.4500000000 2786.8800000000 1.4300000000 615 14605 1.0000000000 1 1 2786.3200000000 100.0000000000 55 100 204.4363636363 False False 228 127 267 264 209 235 182 117 155 312 179 196 113 155 154 200 234 163 301 161 178 235 236 170 256 249 235 225 238 200 150 247 202 185 201 211 202 257 269 217 209 263 260 201 168 235 146 116 146 181 130 264 232 223 155 10666 2799.8200000000 155 10666 55 55 2799.4600000000 2800.0000000000 0.5400000000 617 4149 15.0000000000 1 1 2799.8200000000 100.0000000000 55 100 5495.8909090909 False False 6107 4410 6400 6320 5135 5633 4808 2836 6610 6313 4783 5101 2668 6842 3895 6298 6655 4439 7481 4505 4840 6322 6158 4768 6744 6360 6393 6063 7412 4595 3732 5892 6373 5406 4387 6330 6758 6031 6226 4870 5744 6041 6793 5047 4905 6088 4180 3007 4702 4984 4223 6488 7324 5800 4049 10667 2817.5400000000 155 10667 28 20 2816.6800000000 2818.1700000000 1.4900000000 620 3289 0.6666666666 4 6 2817.5600000000 105.5595526350 20 100 104.7000000000 False False 96 61 73 155 153 79 143 117 128 107 61 69 141 76 74 146 69 96 80 170 10668 2825.7000000000 155 10668 13 12 2825.2700000000 2826.4700000000 1.2000000000 625 9946 1.0000000000 1 1 2825.7000000000 100.0000000000 12 100 67.9166666666 False False 53 54 58 99 84 62 52 71 73 67 65 77 10669 2882.9400000000 155 10669 22 17 2882.0700000000 2883.6800000000 1.6100000000 641 5506 1.0000000000 1 1 2882.9400000000 100.0000000000 17 100 74.1176470588 False False 59 87 76 65 52 77 108 93 107 60 76 62 65 78 56 68 71 10670 2960.0200000000 155 10670 33 28 2959.2700000000 2960.6900000000 1.4200000000 654 7028 1.0000000000 1 1 2960.0200000000 100.0000000000 28 100 70.6428571428 False False 61 93 63 65 72 73 85 73 65 73 72 58 64 102 83 73 58 64 83 51 65 79 83 67 60 57 71 65 10671 3071.9800000000 155 10671 48 47 3071.3600000000 3072.8400000000 1.4800000000 670 2136 12.0000000000 1 1 3071.9800000000 100.0000000000 47 100 267.7446808510 False False 329 590 460 187 202 306 234 381 156 203 286 242 265 245 311 204 466 293 208 331 242 281 239 426 178 159 291 289 141 240 247 280 248 307 226 262 285 313 199 190 178 194 168 338 344 276 144 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- Alkane M000567 101 n- C32H66 InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3 544-85-4 ChEBI:36020 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- A320001 101 C32H66 544-85-4 True False False 1 10672 3200.0000000000 155 10672 55 55 3199.4400000000 3200.3100000000 0.8700000000 712 5153 0.7500000000 12 16 3200.0000000000 150.1422145797 55 100 1298.1818181818 False False 1489 682 1984 1278 757 1904 785 402 1986 1930 883 712 462 1529 623 1290 1616 752 1849 874 666 1812 1924 869 2272 1457 1347 1582 2232 778 808 1656 1668 816 847 1633 1249 1618 2720 734 1422 1496 2371 1097 617 1788 598 484 738 842 642 2398 1827 1900 705 720eea6c-2455-46e5-9cfa-a6800c4e0d6f Raffinose Sugar (Trisaccharide) M000049 101 D- C18H32O16 InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 512-69-6 ChEBI:16634 C00492 raffinose 176f3289-5e77-4e1b-8695-fa71478f18f9 Raffinose (11TMS) A337002 101 C51H120O16Si11 True False False 1 10673 3323.7600000000 155 10673 49 48 3322.9400000000 3324.2300000000 1.2900000000 754 2904 0.6818181818 19 22 3323.7400000000 162.2795310624 48 100 614.8750000000 False False 623 889 1008 472 446 683 630 1036 360 410 562 586 740 440 1014 572 895 824 658 1228 449 689 382 748 334 476 634 615 358 408 558 667 530 688 360 817 648 1251 408 469 79 427 382 335 979 699 758 290 10674 3598.3300000000 155 10674 8 7 3597.8100000000 3598.6200000000 0.8100000000 804 12726 1.0000000000 1 1 3598.3300000000 100.0000000000 7 100 97.0000000000 False False 79 147 94 155 62 72 70 10675 3600.1000000000 155 10675 75 52 3598.9600000000 3601.6700000000 2.7100000000 805 8700 1.0000000000 1 1 3600.1000000000 100.0000000000 52 100 151.0192307692 False False 159 100 229 160 62 174 65 79 263 241 139 158 145 89 93 193 232 108 93 206 91 138 264 105 100 116 191 124 151 149 137 113 132 138 101 252 61 158 202 328 130 101 175 106 156 127 140 117 204 262 171 125 10676 954.4800000000 156 10676 21 16 953.6600000000 954.9100000000 1.2500000000 1 9959 1.0000000000 1 1 954.4800000000 100.0000000000 16 100 79.0000000000 False False 95 75 96 82 63 53 79 57 83 70 81 92 109 64 89 76 10677 959.6000000000 156 10677 63 45 958.8700000000 960.3300000000 1.4600000000 3 4291 1.0000000000 1 1 959.6000000000 100.0000000000 45 100 215.1333333333 False False 483 855 1652 115 136 89 70 93 76 129 124 122 100 116 149 102 1149 143 128 105 96 99 118 173 155 126 97 116 125 331 105 489 88 128 147 133 97 98 147 85 109 395 117 77 94 10678 964.8000000000 156 10678 56 55 964.1200000000 965.3400000000 1.2200000000 7 6336 1.0000000000 1 1 964.8000000000 100.0000000000 55 100 592.3636363636 False False 697 561 882 807 728 706 861 189 450 603 658 348 453 402 385 549 1003 390 604 815 750 678 413 381 670 556 577 412 526 332 668 730 500 618 568 593 983 806 400 602 666 573 839 375 425 732 307 238 807 853 599 413 692 607 600 10679 975.0200000000 156 10679 96 55 973.9500000000 976.4600000000 2.5100000000 9 12953 1.0000000000 1 1 975.0200000000 100.0000000000 55 100 201.3818181818 False False 217 228 242 193 226 253 207 136 203 152 287 231 156 168 173 186 211 217 179 154 295 218 187 240 207 170 142 189 226 198 261 140 161 188 253 282 277 216 187 216 206 192 239 213 215 149 188 102 190 136 223 223 153 126 249 10680 979.5400000000 156 10680 11 11 978.7800000000 980.0400000000 1.2600000000 9 14094 1.0000000000 1 1 979.5400000000 100.0000000000 11 100 103.2727272727 False False 93 63 76 281 80 212 56 56 84 74 61 10681 982.8400000000 156 10681 58 52 980.5000000000 984.2500000000 3.7500000000 9 10892 1.0000000000 1 1 982.8400000000 100.0000000000 52 100 263.9423076923 False False 262 355 303 312 211 352 294 119 200 330 301 313 178 275 273 189 295 241 340 268 314 275 228 177 281 282 198 283 257 147 241 337 288 306 248 246 276 267 238 274 224 241 339 239 238 191 306 347 168 336 258 264 10682 986.8200000000 156 10682 54 47 986.2500000000 988.6000000000 2.3500000000 11 12077 1.0000000000 1 1 986.8200000000 100.0000000000 47 100 136.4680851063 False False 176 154 98 158 137 158 145 145 136 113 145 224 189 106 79 94 80 188 146 149 193 113 159 135 72 129 132 158 173 156 171 59 94 140 116 198 161 58 179 127 72 79 81 224 156 126 133 10683 995.7300000000 156 10683 57 55 995.3900000000 996.8300000000 1.4400000000 16 4920 0.8000000000 4 5 995.7300000000 125.5610587227 55 100 342.2727272727 False False 420 378 323 391 325 373 197 329 455 357 288 356 236 397 319 408 233 355 366 135 360 450 425 342 394 399 414 390 426 303 286 415 415 331 354 358 309 210 351 335 433 411 401 312 326 348 322 270 175 123 339 415 388 425 229 10684 999.9400000000 156 10684 53 45 999.1400000000 1001.0300000000 1.8900000000 17 9352 1.0000000000 1 1 999.9400000000 100.0000000000 45 100 123.1111111111 False False 146 209 98 122 157 130 116 140 123 97 174 234 113 65 114 198 72 75 105 123 183 62 86 66 63 182 177 165 155 99 97 80 92 131 126 86 167 94 71 128 187 159 126 75 72 10685 1003.6400000000 156 10685 66 54 1002.9500000000 1004.6900000000 1.7400000000 19 7190 1.0000000000 1 1 1003.6400000000 100.0000000000 54 100 182.3148148148 False False 255 257 213 183 189 156 117 187 226 141 101 140 255 232 118 119 94 219 83 271 342 111 114 220 171 320 115 201 209 144 142 175 247 239 154 107 193 206 166 182 246 178 209 229 145 174 190 126 68 241 161 168 208 188 10686 1005.9800000000 156 10686 55 55 1005.7100000000 1006.3200000000 0.6100000000 20 13662 1.0000000000 1 1 1005.9800000000 100.0000000000 55 100 698.5636363636 False False 799 591 1275 410 322 1857 891 526 474 327 1596 314 140 872 519 950 1780 717 331 1260 655 804 560 289 699 282 579 708 425 542 1541 682 336 497 523 951 1934 999 304 307 396 452 279 405 444 411 629 499 1335 1426 626 382 341 381 847 10687 1014.4300000000 156 10687 46 34 1013.4700000000 1015.3200000000 1.8500000000 24 14796 1.0000000000 1 1 1014.4300000000 100.0000000000 34 100 68.4411764705 False False 69 79 60 65 62 69 55 72 67 92 76 54 79 69 78 70 68 63 68 75 86 78 61 69 78 60 63 67 66 62 55 60 78 54 10688 1022.0700000000 156 10688 55 54 1021.6000000000 1022.3100000000 0.7100000000 27 11002 1.0000000000 1 1 1022.0700000000 100.0000000000 54 100 241.9444444444 False False 273 299 269 259 191 353 301 167 140 194 294 260 164 182 271 224 447 214 193 249 324 143 133 207 235 220 190 249 190 212 305 201 248 331 212 333 484 385 170 230 125 192 255 169 194 270 190 299 254 244 163 202 222 340 10689 1031.3900000000 156 10689 14 11 1030.3400000000 1032.3000000000 1.9600000000 29 11832 1.0000000000 1 1 1031.3900000000 100.0000000000 11 100 62.0909090909 False False 62 59 72 70 58 58 55 66 59 58 66 10690 1045.9400000000 156 10690 36 31 1044.8600000000 1047.2100000000 2.3500000000 33 7752 1.0000000000 1 1 1045.9400000000 100.0000000000 31 100 77.7419354838 False False 98 113 71 55 83 68 86 90 55 74 66 84 99 75 110 56 75 66 87 56 71 63 65 89 71 93 85 91 67 78 70 10691 1084.9000000000 156 10691 48 46 1084.2300000000 1086.3600000000 2.1300000000 48 9076 1.0000000000 1 1 1084.9000000000 100.0000000000 46 100 280.3695652173 False False 469 174 325 191 84 222 176 257 221 227 141 286 300 1810 266 270 261 248 259 289 235 235 194 302 292 297 307 220 349 143 303 288 269 292 249 271 287 56 187 161 107 420 202 287 281 187 10692 1094.4000000000 156 10692 23 17 1093.8800000000 1095.1500000000 1.2700000000 52 392 1.0000000000 1 1 1094.4000000000 100.0000000000 17 100 67.8235294117 False False 54 65 74 67 73 68 84 67 70 71 62 66 70 61 62 64 75 10693 1131.7500000000 156 10693 54 54 1130.9300000000 1132.7600000000 1.8300000000 70 5200 1.0000000000 1 2 1131.7300000000 792.0512266179 54 100 5425.5000000000 False False 5602 5590 7473 5275 5067 6093 1887 3332 298 7380 7565 1469 6999 4780 5966 7200 6360 1687 7047 4483 5458 4020 5530 3196 7173 6263 8383 5447 5005 6536 6544 6228 7192 5437 6675 7803 6735 4607 6977 5589 6809 2523 6020 6187 593 4603 2058 8262 7325 7462 2427 5916 4692 5749 10694 1146.4200000000 156 10694 60 55 1145.4900000000 1147.5300000000 2.0400000000 72 13318 1.0000000000 1 1 1146.4200000000 100.0000000000 55 100 207.0181818181 False False 231 153 165 238 234 166 129 272 206 165 194 217 200 245 229 251 156 207 210 123 231 218 206 217 208 285 251 252 182 186 220 232 267 190 214 210 245 194 174 177 230 220 204 203 197 155 279 307 159 120 236 144 216 153 213 10695 1162.3200000000 156 10695 58 55 1161.9600000000 1163.1000000000 1.1400000000 78 4724 0.4000000000 1 5 1162.3200000000 248.3111732618 55 100 163.0909090909 False False 121 174 72 164 161 97 123 253 129 131 146 341 174 108 219 137 87 170 358 101 201 118 129 114 144 282 127 173 104 174 98 149 118 206 166 134 138 222 162 189 107 150 127 328 155 164 319 233 92 72 119 95 130 291 174 10696 1178.5500000000 156 10696 43 43 1177.9300000000 1179.4500000000 1.5200000000 86 3773 0.7500000000 1 4 1178.5400000000 926.3109992851 43 100 583.4186046511 False False 1089 628 553 557 280 401 64 907 170 566 357 320 233 665 86 1210 1443 989 1802 1094 191 760 618 787 142 1137 260 730 431 765 167 330 807 394 932 784 64 302 193 967 480 202 230 10697 1182.9700000000 156 10697 11 11 1182.7400000000 1183.3200000000 0.5800000000 88 8581 1.0000000000 1 1 1182.9700000000 100.0000000000 11 100 66.8181818181 False False 55 86 92 62 72 80 62 51 53 62 60 10698 1189.9700000000 156 10698 10 7 1189.7700000000 1190.3500000000 0.5800000000 89 9847 1.0000000000 1 1 1189.9700000000 100.0000000000 7 100 73.4285714285 False False 97 66 92 67 69 59 64 10699 1205.2800000000 156 10699 28 19 1204.5800000000 1206.0800000000 1.5000000000 95 5409 1.0000000000 1 2 1206.2900000000 270.6243524399 19 100 154.7894736842 False False 218 175 230 85 77 317 209 65 59 169 149 164 223 85 59 215 271 59 112 10700 1223.5500000000 156 10700 51 49 1222.8200000000 1224.0600000000 1.2400000000 103 6933 1.0000000000 1 1 1223.5500000000 100.0000000000 49 100 367.2040816326 False False 104 410 77 114 540 994 261 117 604 233 162 305 576 211 1017 212 100 1433 406 196 73 132 164 149 671 87 78 260 261 450 824 890 84 158 76 69 130 105 134 276 310 615 1337 1235 441 61 85 53 713 10701 1231.4100000000 156 10701 41 30 1230.4100000000 1232.3300000000 1.9200000000 107 14040 1.0000000000 1 1 1231.4100000000 100.0000000000 30 100 89.7666666666 False False 140 117 51 123 66 58 70 103 112 61 65 56 172 71 84 92 78 54 138 68 80 135 60 155 86 62 96 65 97 78 10702 1240.8400000000 156 10702 55 55 1240.4700000000 1241.3900000000 0.9200000000 110 15218 1.0000000000 1 1 1240.8400000000 100.0000000000 55 100 350.6181818181 False False 371 384 305 337 314 328 257 277 386 403 368 331 287 382 416 362 376 330 401 319 428 371 359 404 353 387 331 368 349 322 306 399 348 344 380 349 405 304 346 392 373 386 320 403 367 332 312 347 329 338 313 381 246 349 309 10703 1253.1800000000 156 10703 15 13 1252.6800000000 1253.6500000000 0.9700000000 114 11390 1.0000000000 1 1 1253.1800000000 100.0000000000 13 100 65.6153846153 False False 56 73 56 65 72 54 53 78 65 63 61 73 84 10704 1258.9700000000 156 10704 57 55 1258.6100000000 1259.4300000000 0.8200000000 118 12600 1.0000000000 1 1 1258.9700000000 100.0000000000 55 100 202.0727272727 False False 167 216 153 242 185 171 142 215 174 175 218 323 206 143 233 187 146 241 387 129 187 156 155 189 148 331 160 189 163 224 164 164 173 266 217 148 174 246 211 220 173 200 188 370 193 194 329 204 162 126 202 153 196 352 134 10705 1272.2500000000 156 10705 39 30 1271.6900000000 1272.7800000000 1.0900000000 121 8679 1.0000000000 1 1 1272.2500000000 100.0000000000 30 100 100.6000000000 False False 56 112 81 69 94 110 102 64 102 148 118 217 132 111 97 58 87 142 108 101 78 132 79 131 60 72 148 65 60 84 10706 1289.9400000000 156 10706 58 47 1289.1700000000 1290.6200000000 1.4500000000 128 9276 1.0000000000 1 1 1289.9400000000 100.0000000000 47 100 96.3617021276 False False 95 143 125 100 78 100 92 58 94 77 67 87 116 157 96 135 66 116 112 95 65 93 112 94 65 100 89 81 89 71 97 70 113 103 118 75 98 63 64 126 65 153 127 102 90 102 95 10707 1296.3400000000 156 10707 41 37 1295.6200000000 1297.0800000000 1.4600000000 130 2002 4.0000000000 1 1 1296.3400000000 100.0000000000 37 100 349.0540540540 False False 173 210 1154 64 106 294 773 162 108 200 91 1414 1897 217 320 131 458 230 151 54 600 224 131 287 516 61 79 70 162 71 277 142 911 843 141 101 92 10708 1300.0400000000 156 10708 8 8 1299.8200000000 1300.3900000000 0.5700000000 132 6286 1.0000000000 1 1 1300.0400000000 100.0000000000 8 100 77.7500000000 False False 57 73 107 99 64 84 67 71 10709 1309.3100000000 156 10709 52 47 1308.6600000000 1309.9300000000 1.2700000000 136 12929 1.0000000000 1 1 1309.3100000000 100.0000000000 47 100 134.6170212765 False False 121 205 97 123 91 117 85 125 151 323 84 106 95 129 235 80 159 123 108 113 352 109 174 166 73 151 105 114 94 74 74 239 106 124 81 127 68 282 85 208 76 76 131 100 110 231 127 10710 1321.8400000000 156 10710 10 9 1321.5000000000 1322.1200000000 0.6200000000 142 14692 1.0000000000 1 1 1321.8400000000 100.0000000000 9 100 64.6666666666 False False 60 63 59 62 64 69 67 71 67 10711 1345.0100000000 156 10711 46 44 1344.4400000000 1345.4200000000 0.9800000000 153 3509 0.7500000000 1 4 1344.9500000000 284.6931408763 44 100 155.2954545454 False False 75 63 185 147 161 141 159 123 262 141 139 114 178 228 160 114 110 132 308 148 180 124 141 151 147 126 145 165 70 273 140 136 148 142 91 272 169 295 90 104 124 151 233 128 10712 1350.1300000000 156 10712 59 49 1349.4100000000 1350.6700000000 1.2600000000 154 4250 3.0000000000 1 1 1350.1300000000 100.0000000000 49 100 155.3061224489 False False 99 163 168 107 169 286 161 96 131 112 102 197 88 148 476 115 469 69 64 70 166 145 112 128 118 118 147 205 114 72 88 124 143 115 150 124 112 78 140 103 167 180 320 370 340 129 79 86 147 10713 1364.6100000000 156 10713 49 48 1364.3600000000 1364.8800000000 0.5200000000 159 8007 1.0000000000 1 1 1364.6100000000 100.0000000000 48 100 3569.5208333333 False False 958 1623 11448 1881 1968 4292 4802 2517 1257 375 2702 1483 19729 1156 399 24677 3590 4809 3181 3457 416 2892 1014 1276 2369 4661 1278 2316 1916 1527 4034 4214 716 3361 1952 2441 1362 2920 282 2340 212 12607 12445 1443 2002 1284 202 1551 10714 1370.8100000000 156 10714 10 8 1370.5400000000 1371.3700000000 0.8300000000 162 5480 1.0000000000 1 1 1370.8100000000 100.0000000000 8 100 65.5000000000 False False 62 62 55 68 76 57 68 76 10715 1375.4500000000 156 10715 16 15 1375.0600000000 1376.0200000000 0.9600000000 163 4120 0.1250000000 15 24 1375.2600000000 146.8463103317 15 100 98.2666666666 False False 100 62 125 83 192 164 62 57 58 56 95 87 169 108 56 10716 1390.1500000000 156 10716 11 11 1389.6500000000 1390.8100000000 1.1600000000 171 5778 0.4000000000 5 5 1390.0800000000 100.0000000000 11 100 62.6363636363 False False 88 59 71 63 55 57 53 70 60 57 56 3dd5cd2f-352d-4acf-accc-b5b6d7bac5c9 NA A143002 101 True False False 1 10717 1408.9100000000 156 10717 55 55 1408.5900000000 1409.2200000000 0.6300000000 181 3557 0.8571428571 3 7 1408.8600000000 265.9393720264 55 100 718.6909090909 False False 719 730 862 673 738 850 903 614 762 581 782 464 638 726 745 733 899 627 443 809 760 740 795 673 905 529 713 707 782 625 798 654 686 577 842 800 726 885 717 653 663 729 910 395 763 766 497 775 813 866 753 712 798 481 742 f6a88d9f-29ce-44c8-a1c8-4ee014fd4701 NA A143003 101 True False False 1 10718 1418.4400000000 156 10718 55 55 1418.1800000000 1418.7000000000 0.5200000000 187 1827 1.0000000000 4 11 1418.4500000000 529.9612714191 55 100 1416.7090909090 False False 1370 1502 1594 1418 1527 1591 1856 1265 1524 1033 1530 937 1118 1516 1562 1463 1756 1249 712 1684 1537 1492 1396 1379 1827 987 1375 1331 1525 1262 1428 1350 1496 1216 1671 1614 1583 1862 1464 1206 1399 1436 1636 813 1493 1319 957 1440 1706 1691 1545 1516 1531 803 1426 10719 1428.3700000000 156 10719 58 55 1427.9600000000 1428.6600000000 0.7000000000 192 5736 3.5000000000 2 2 1428.3600000000 100.0000000000 55 100 285.1818181818 False False 298 305 297 315 291 397 329 241 313 187 321 185 267 292 342 255 372 275 173 346 338 269 284 301 313 213 240 260 280 276 322 272 292 264 340 299 280 329 282 258 284 253 343 187 285 249 189 323 333 326 316 255 327 201 301 4ecce1ef-4ac5-444e-8499-e543f3f8a305 NA A147001 101 True False False 1 10720 1452.1200000000 156 10720 55 55 1451.9200000000 1452.3300000000 0.4100000000 201 5796 1.0000000000 3 7 1452.0500000000 656.3495370975 55 100 1550.6727272727 False False 1586 1698 1692 1730 1549 1685 1824 1340 1591 1282 1634 1148 1283 1638 1720 1706 1832 1450 982 1786 1761 1602 1567 1614 1701 1195 1691 1564 1723 1431 1603 1591 1559 1438 1611 1688 1808 1796 1520 1433 1697 1518 1705 936 1571 1435 1107 1576 1722 1714 1689 1509 1609 1030 1417 10721 1455.5100000000 156 10721 57 55 1455.1800000000 1455.8000000000 0.6200000000 202 4793 5.7500000000 4 4 1455.4700000000 100.0000000000 55 100 343.0363636363 False False 365 407 423 348 350 417 431 264 409 224 382 113 278 383 373 366 452 262 68 452 463 420 381 411 489 148 437 328 418 325 425 340 373 195 401 393 427 391 305 255 415 314 430 81 366 303 127 380 414 431 391 363 356 69 335 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 10722 1462.9700000000 156 10722 49 48 1462.4800000000 1463.3100000000 0.8300000000 206 1008 0.8933333333 66 75 1462.9400000000 207.1494836669 48 100 577.1458333333 False False 343 772 602 483 664 613 624 664 429 759 745 492 548 534 574 1077 509 639 744 1019 649 1138 558 436 465 847 560 414 436 393 482 266 482 419 434 560 486 546 520 817 412 587 614 297 753 425 390 483 10723 1466.5300000000 156 10723 25 25 1465.9500000000 1466.8600000000 0.9100000000 209 6463 1.0000000000 1 1 1466.5300000000 100.0000000000 25 100 68.5200000000 False False 64 67 87 60 66 51 68 70 77 65 73 106 55 74 56 68 63 62 86 76 70 54 67 62 66 10724 1471.4100000000 156 10724 57 55 1470.9400000000 1471.9500000000 1.0100000000 210 12937 1.0000000000 1 1 1471.4100000000 100.0000000000 55 100 692.8000000000 False False 714 1137 465 810 794 603 586 84 699 234 440 1034 145 758 213 916 675 845 1196 593 299 804 904 761 480 1135 1058 921 823 721 608 832 951 771 749 734 692 779 512 935 820 937 723 857 826 183 411 64 618 657 458 861 911 684 684 10725 1475.9500000000 156 10725 29 27 1475.5200000000 1476.5500000000 1.0300000000 211 661 2.0000000000 1 1 1475.9500000000 100.0000000000 27 100 245.5925925925 False False 76 82 92 77 113 629 56 172 802 64 779 238 108 87 203 88 75 599 186 93 627 57 470 69 98 132 559 10726 1499.9500000000 156 10726 55 55 1499.7300000000 1500.2400000000 0.5100000000 221 4648 18.0000000000 1 1 1499.9500000000 100.0000000000 55 100 463.2181818181 False False 484 432 514 564 464 443 472 260 495 408 442 436 305 526 436 539 468 424 533 469 420 505 434 433 498 537 534 539 506 402 395 534 489 490 361 464 497 528 475 413 512 467 521 547 472 314 367 385 491 502 495 501 480 489 366 10727 1507.6800000000 156 10727 33 26 1507.2400000000 1508.3400000000 1.1000000000 226 12182 1.0000000000 1 1 1507.6800000000 100.0000000000 26 100 82.6153846153 False False 78 59 56 66 120 80 127 77 76 88 79 73 72 55 135 80 61 53 53 103 108 72 83 78 149 67 2027729e-091c-4f23-87aa-2d40d8a5c67c Pyroglutamic acid Lactam M000037 101 DL- C5H7NO3 InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) 149-87-1 ChEBI:16010 C01879 pyroglutamate 4f0fa9b6-514f-4ff4-98cc-0009bc08eb80 Pyroglutamic acid (2TMS) A153002 101 C11H23NO3Si2 213608-51-6 True False False 1 10728 1521.8700000000 156 10728 55 55 1521.6100000000 1522.1100000000 0.5000000000 232 4845 0.8750000000 1 8 1521.8500000000 8517.2105156012 55 100 50575.8000000000 False False 28746 45638 39493 71361 50492 54200 51720 7649 42395 8022 60355 77553 5771 51929 10732 52835 57204 68102 101669 60837 11160 31008 33456 38397 43785 90995 48423 79616 53590 50787 43692 71709 37952 58027 29177 62476 30873 97354 69744 66876 46828 62423 39645 80037 52843 23863 69973 11271 64228 56421 31451 48468 66741 80250 51427 10729 1527.7700000000 156 10729 48 48 1527.3600000000 1528.2600000000 0.9000000000 234 4166 15.0000000000 1 1 1527.7700000000 100.0000000000 48 100 11868.9791666667 False False 5815 11586 3455 15851 15488 9701 5495 9113 15448 22393 8807 9967 2407 19507 31124 3536 5411 8188 10256 7031 18917 12010 16576 12099 13358 7508 15984 7907 17909 6206 11927 3605 5916 17104 21063 8896 15428 7425 25244 14896 14109 5328 4687 5643 11281 13474 23448 11184 10730 1542.9800000000 156 10730 20 16 1541.9500000000 1543.3800000000 1.4300000000 244 7123 1.0000000000 1 1 1542.9800000000 100.0000000000 16 100 76.1250000000 False False 59 97 86 63 63 85 75 75 64 61 89 53 69 113 55 111 10731 1552.6900000000 156 10731 54 37 1552.1800000000 1553.2300000000 1.0500000000 248 13707 1.0000000000 1 1 1552.6900000000 100.0000000000 37 100 92.9189189189 False False 110 146 131 78 92 126 88 89 64 74 71 96 95 128 81 102 102 123 112 66 92 108 59 115 68 58 84 73 100 58 101 60 100 114 105 90 79 10732 1569.3100000000 156 10732 59 55 1568.8800000000 1570.8600000000 1.9800000000 256 14752 1.0000000000 1 1 1569.3100000000 100.0000000000 55 100 811.8909090909 False False 733 1460 957 965 782 751 818 67 659 110 524 1096 91 845 64 763 886 890 1461 910 208 990 829 736 711 1294 972 1113 1074 754 788 792 1038 826 774 1198 592 1238 994 1042 920 949 659 811 846 145 1062 79 817 825 522 989 1048 1459 728 10733 1574.4100000000 156 10733 80 48 1573.5000000000 1575.3200000000 1.8200000000 257 11043 1.0000000000 1 1 1574.4100000000 100.0000000000 48 100 197.8958333333 False False 161 314 95 231 282 134 205 135 140 357 201 210 189 249 307 217 161 195 109 70 263 234 323 206 182 96 161 201 263 201 200 155 175 123 226 158 273 122 220 250 190 164 214 108 168 265 198 198 10734 1583.6600000000 156 10734 31 24 1583.0500000000 1584.5300000000 1.4800000000 262 2574 12.0000000000 1 1 1583.6600000000 100.0000000000 24 100 199.2500000000 False False 167 297 135 248 251 61 82 193 282 418 240 178 259 299 60 175 214 83 177 78 327 151 289 118 10735 1594.5400000000 156 10735 17 13 1593.7500000000 1595.5200000000 1.7700000000 269 8878 1.0000000000 1 1 1594.5400000000 100.0000000000 13 100 69.5384615384 False False 64 58 73 64 71 72 75 66 81 77 69 62 72 10736 1598.8400000000 156 10736 13 11 1598.4400000000 1599.5700000000 1.1300000000 272 9953 1.0000000000 1 1 1598.8400000000 100.0000000000 11 100 79.9090909090 False False 86 71 144 57 75 55 64 79 62 60 126 10737 1605.7600000000 156 10737 61 55 1605.1600000000 1606.3300000000 1.1700000000 273 5715 1.0000000000 1 1 1605.7600000000 100.0000000000 55 100 472.6000000000 False False 423 214 836 337 212 791 254 129 712 182 262 236 113 484 142 392 397 224 1607 216 130 534 616 192 1089 464 235 379 935 234 281 507 465 147 249 581 304 582 1053 207 399 498 1195 207 206 1790 266 276 209 244 216 1441 684 761 254 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 10738 1612.3000000000 156 10738 48 48 1612.0200000000 1612.5700000000 0.5500000000 276 342 0.8461538461 4 52 1612.2600000000 6074.3140982369 48 100 15963.1875000000 False False 3571 9266 18588 13677 7657 20424 22961 15140 12339 12233 20485 16938 35169 11463 11947 36357 11049 8856 8058 21036 23198 9894 18717 17341 10741 17575 20092 9842 7266 4690 20468 5619 48218 19585 9256 16143 14092 14953 8009 9589 19397 31105 27911 3900 13873 23913 10865 12767 10739 1632.1900000000 156 10739 43 39 1631.6100000000 1632.8300000000 1.2200000000 284 8921 1.0000000000 2 2 1632.1600000000 107.3485224928 39 100 332.1794871794 False False 160 260 127 351 539 562 90 211 166 62 292 127 517 821 696 396 427 142 365 872 162 187 382 319 548 81 130 702 287 381 190 755 323 63 81 605 372 136 68 10740 1644.8400000000 156 10740 42 34 1644.4000000000 1645.7400000000 1.3400000000 289 841 0.4000000000 4 10 1644.8500000000 198.6769791778 34 100 111.5882352941 False False 110 139 78 110 70 119 86 90 92 95 138 157 129 136 172 91 129 78 129 130 62 118 121 90 112 90 157 51 113 142 94 126 162 78 10741 1652.9400000000 156 10741 16 15 1652.4700000000 1653.5000000000 1.0300000000 292 3251 1.3333333333 3 3 1652.9800000000 100.0000000000 15 100 65.8000000000 False False 104 67 54 58 73 70 55 59 82 70 58 57 56 58 66 10742 1665.0800000000 156 10742 59 46 1663.9200000000 1665.5900000000 1.6700000000 296 2450 5.0000000000 1 1 1665.0800000000 100.0000000000 46 100 192.5000000000 False False 58 78 423 219 179 262 161 137 153 220 181 153 247 192 240 261 101 113 96 192 236 100 271 306 152 183 288 68 61 301 59 368 230 185 144 214 191 177 131 175 297 206 168 325 237 116 10743 1693.4400000000 156 10743 62 47 1692.9000000000 1694.5400000000 1.6400000000 310 8160 1.0000000000 1 1 1693.4400000000 100.0000000000 47 100 101.0638297872 False False 106 169 95 70 111 71 98 94 76 115 138 81 107 101 138 127 107 131 115 62 84 140 114 108 117 121 108 91 83 104 59 71 78 56 100 114 90 98 83 112 93 94 67 123 104 114 112 10744 1699.0300000000 156 10744 20 19 1698.2500000000 1699.3900000000 1.1400000000 315 9608 1.0000000000 2 2 1699.0400000000 100.0000000000 19 100 145.1578947368 False False 168 187 606 70 66 90 132 83 580 64 70 55 71 70 203 57 65 58 63 10745 1704.3700000000 156 10745 73 46 1702.6600000000 1705.2800000000 2.6200000000 317 4574 1.0000000000 1 1 1704.3700000000 100.0000000000 46 100 109.4347826086 False False 128 127 74 125 93 70 71 140 151 149 104 124 104 102 75 60 99 91 79 285 97 96 143 146 96 67 115 143 106 54 127 122 158 114 82 86 123 130 109 87 138 73 88 96 104 83 10746 1707.8800000000 156 10746 56 52 1707.2800000000 1708.3200000000 1.0400000000 319 6676 1.0000000000 1 1 1707.8800000000 100.0000000000 52 100 177.3653846153 False False 172 244 183 135 135 191 180 143 169 95 125 233 108 194 199 149 213 221 207 204 204 197 167 225 224 216 73 132 190 179 157 162 195 109 203 183 138 197 217 199 178 152 201 127 175 189 230 192 144 213 164 191 10747 1717.4600000000 156 10747 21 17 1716.2400000000 1718.1600000000 1.9200000000 323 5911 1.0000000000 2 2 1717.6000000000 100.0000000000 17 100 147.5882352941 False False 159 81 140 88 72 286 256 76 51 161 70 63 152 462 90 188 114 10748 1720.6200000000 156 10748 43 39 1720.2000000000 1721.2900000000 1.0900000000 324 11235 1.0000000000 1 1 1720.6200000000 100.0000000000 39 100 143.4615384615 False False 142 97 93 188 97 230 168 60 150 197 150 69 173 160 360 96 112 134 191 220 70 172 263 145 140 91 105 164 125 99 146 139 121 114 105 164 97 98 150 10749 1736.9800000000 156 10749 22 19 1736.6100000000 1737.9400000000 1.3300000000 331 9625 0.6666666666 3 3 1737.1400000000 100.0000000000 19 100 67.8947368421 False False 74 91 61 76 57 62 79 64 82 57 61 61 70 83 75 62 54 61 60 10750 1745.4200000000 156 10750 49 47 1745.1500000000 1745.7900000000 0.6400000000 333 2258 2.0000000000 1 1 1745.4200000000 100.0000000000 47 100 293.6382978723 False False 266 156 363 270 257 331 367 448 317 118 340 395 326 259 205 169 337 299 330 709 142 183 293 452 371 242 315 443 181 328 388 206 192 443 259 318 237 336 225 240 216 230 236 353 235 266 209 10751 1753.1600000000 156 10751 12 10 1752.8100000000 1753.4000000000 0.5900000000 335 4701 0.4285714285 1 7 1752.8000000000 100.0000000000 10 100 241.1000000000 False False 54 139 183 176 166 342 871 148 278 54 10752 1756.4900000000 156 10752 43 37 1755.9300000000 1757.0600000000 1.1300000000 337 5718 1.0000000000 1 1 1756.4900000000 100.0000000000 37 100 127.9459459459 False False 126 180 145 81 112 107 140 168 170 132 92 104 136 200 173 142 71 140 169 105 143 172 79 128 142 126 77 129 122 102 133 126 130 64 161 134 73 7fba778c-d6b8-495c-bfe7-1cb8ec4abeab Glutamine Acid (Amino) M000032 101 L- C5H10N2O3 InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 56-85-9 ChEBI:18050 C00064 glutamine 7ae2d13b-ff9a-421b-b5f3-2105356ecce1 Glutamine, DL- (3TMS) A178001 101 C14H34N2O3Si3 True False False 1 10753 1765.4800000000 156 10753 49 49 1765.1700000000 1765.6500000000 0.4800000000 339 3707 0.6000000000 1 10 1765.4800000000 4283.7649782810 49 100 8999.4489795918 False False 2933 4501 5619 11179 5607 12592 5789 7199 10068 10344 9632 9685 9616 8773 21171 7704 4864 3890 4338 6892 16409 4283 15163 12684 6145 5192 15071 5269 6459 2850 16450 3134 19107 15309 9744 8754 14239 7261 13031 5228 88 8730 9168 6534 2320 8193 18589 16559 6614 10754 1775.0900000000 156 10754 49 35 1773.9900000000 1776.1800000000 2.1900000000 340 7202 1.0000000000 1 1 1775.0900000000 100.0000000000 35 100 87.9714285714 False False 104 123 67 118 82 83 105 73 77 107 75 54 91 96 73 79 61 67 155 99 75 101 118 95 103 92 96 71 104 79 76 56 91 63 70 10755 1793.1800000000 156 10755 13 10 1792.5000000000 1793.6700000000 1.1700000000 346 13505 1.0000000000 1 1 1793.1800000000 100.0000000000 10 100 71.4000000000 False False 73 65 80 62 78 61 55 66 110 64 10756 1800.1000000000 156 10756 44 44 1799.7000000000 1800.6700000000 0.9700000000 347 5034 0.4000000000 2 5 1800.0700000000 655.3448872125 44 100 561.5909090909 False False 660 400 131 802 287 462 610 571 521 753 586 450 670 559 716 462 590 818 202 557 592 524 575 323 484 351 647 564 524 616 665 706 650 574 611 762 561 700 715 676 578 454 572 479 10757 1801.8800000000 156 10757 23 18 1801.0900000000 1802.5600000000 1.4700000000 347 11466 1.0000000000 1 1 1801.8800000000 100.0000000000 18 100 758.0000000000 False False 319 460 636 1058 457 1919 1228 990 305 635 900 679 1158 609 223 721 925 422 10758 1803.4900000000 156 10758 19 19 1803.1600000000 1804.0200000000 0.8600000000 347 12582 1.0000000000 1 1 1803.4900000000 100.0000000000 19 100 367.7894736842 False False 1042 2620 66 153 125 156 89 142 1446 116 121 208 120 137 86 74 115 78 94 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 10759 1811.6000000000 156 10759 52 51 1811.2800000000 1812.6600000000 1.3800000000 348 162 0.9237288135 72 118 1811.6000000000 521.5180917122 51 100 3859.9215686274 False False 3865 3957 4051 3522 3804 3603 3926 90 4021 4320 5140 3926 100 3509 3931 4079 5851 4042 4104 4092 3892 3918 5179 4014 4830 3942 3741 3793 3954 3894 3781 3841 3545 3910 4923 3981 4033 3869 3713 3999 5127 3966 4780 150 3637 3845 3938 3859 4372 4721 3776 10760 1815.5100000000 156 10760 43 40 1813.9100000000 1816.7600000000 2.8500000000 348 169 2.9090909090 4 11 1815.5200000000 218.3202889501 40 100 2989.1500000000 False False 3756 246 3970 3314 2911 2674 3274 3794 3426 332 3424 2228 3957 3751 4024 3647 3978 3743 3916 3226 2961 3755 2041 4008 989 3392 2576 3749 1966 1643 3455 1155 3419 3812 3056 3307 3411 3243 2675 1362 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 10761 1839.8900000000 156 10761 47 47 1839.4600000000 1840.3100000000 0.8500000000 358 1898 0.7540983606 33 61 1839.8300000000 447.0002238955 47 100 1503.5957446808 False False 1101 1509 1146 1692 1863 1468 1406 667 1251 2279 1684 1938 1800 1400 1707 1622 1739 1499 1337 1199 1777 1827 2614 1429 1461 1561 1815 1329 1656 1595 829 1139 1337 1593 1829 1824 1097 842 1694 916 1597 2106 411 1731 2111 917 1325 10762 1848.3900000000 156 10762 53 48 1847.8200000000 1849.0600000000 1.2400000000 362 2163 15.0000000000 1 1 1848.3900000000 100.0000000000 48 100 270.8750000000 False False 445 956 440 170 119 181 100 226 138 321 134 93 250 281 232 212 1698 402 149 166 415 199 183 237 138 152 223 331 75 416 145 347 399 120 169 202 186 107 325 173 211 205 134 311 155 215 291 225 10763 1857.6000000000 156 10763 53 47 1857.0300000000 1858.2500000000 1.2200000000 365 2280 2.0000000000 1 1 1857.6000000000 100.0000000000 47 100 257.2978723404 False False 381 848 309 173 93 120 122 195 145 311 128 58 213 271 277 198 1581 271 106 215 452 211 195 213 128 138 183 312 302 121 252 413 135 167 187 165 133 408 157 256 252 112 278 171 274 272 191 10764 1866.1300000000 156 10764 58 50 1865.1400000000 1866.8000000000 1.6600000000 370 3850 2.0000000000 1 1 1866.1300000000 100.0000000000 50 100 213.0200000000 False False 205 230 280 131 211 284 215 270 87 141 234 258 211 219 223 334 188 272 275 155 253 248 276 231 428 201 180 230 260 155 171 220 143 223 168 187 248 294 237 128 172 100 112 146 230 70 230 315 230 142 10765 1874.8800000000 156 10765 66 46 1874.2400000000 1875.6200000000 1.3800000000 372 745 2.0000000000 1 1 1874.8800000000 100.0000000000 46 100 143.3913043478 False False 228 461 222 81 63 101 82 146 87 105 74 91 87 86 123 699 416 102 98 132 102 73 198 79 95 105 359 196 69 167 154 65 91 91 84 82 146 108 84 108 80 188 77 119 100 92 10766 1900.0000000000 156 10766 55 55 1899.8000000000 1900.3000000000 0.5000000000 382 5283 32.0000000000 1 1 1900.0000000000 100.0000000000 55 100 1009.8727272727 False False 1102 1140 903 1216 1071 1109 947 654 1157 734 891 1091 659 1085 843 1020 1039 1053 1041 1091 1023 1119 1032 903 1045 991 1194 1244 1071 793 952 1209 1102 963 932 1007 1212 1055 1134 1066 1060 1081 1014 908 1056 810 878 776 1110 1012 1048 1010 1027 1061 799 0013cd6b-1671-4369-b1be-f531611e50c7 Lysine Acid (Amino) M000014 101 L- C6H14N2O2 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 56-87-1 ChEBI:18019 C00047 lysine d59a5d70-1386-4012-89a8-9d8570abc064 Lysine (4TMS) A192003 101 C18H46N2O2Si4 55429-07-7 True False False 1 10767 1907.9800000000 156 10767 49 49 1907.6200000000 1908.6500000000 1.0300000000 385 8039 1.0000000000 1 5 1907.9800000000 331.7616817816 49 100 1759.9795918367 False False 3684 7858 5553 1283 1083 1250 1110 1178 1234 1096 1186 1174 1597 1160 1209 1770 90 9539 977 1422 1421 1285 1256 1406 1171 1055 1307 1210 1270 1313 2146 1309 4565 1170 1373 1167 1250 1154 1218 1041 1196 731 1337 1258 2813 977 1198 1129 1060 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 10768 1916.2800000000 156 10768 16 14 1915.5200000000 1916.5600000000 1.0400000000 387 2723 0.2093023255 62 86 1916.2800000000 267.8005706744 14 100 176.6428571428 False False 339 185 108 52 97 294 113 100 107 93 279 347 91 268 10769 1929.7900000000 156 10769 58 47 1929.2700000000 1930.4700000000 1.2000000000 391 7074 1.0000000000 1 1 1929.7900000000 100.0000000000 47 100 132.8297872340 False False 120 153 102 109 145 101 137 85 124 179 160 116 140 131 112 128 100 94 118 199 140 118 162 164 136 132 132 138 163 148 143 91 143 86 142 110 180 107 142 106 138 107 161 144 156 135 166 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 10770 1939.8600000000 156 10770 48 48 1939.1500000000 1940.5300000000 1.3800000000 397 1378 0.7956204379 86 137 1939.9200000000 537.0720887603 48 100 2701.8541666666 False False 3077 4671 2608 2278 2625 2618 3881 3979 1394 978 3089 2537 3669 1947 772 4921 2393 4346 4769 4908 935 4653 1498 3188 3235 4134 1628 4609 2016 2836 2099 2885 710 1864 2169 3297 2024 3785 769 4256 648 2543 2636 2628 2750 1577 652 2205 10771 1977.2300000000 156 10771 26 25 1976.7900000000 1977.8300000000 1.0400000000 407 14727 1.0000000000 1 1 1977.2300000000 100.0000000000 25 100 69.1200000000 False False 94 75 62 54 89 66 75 81 54 89 80 67 68 57 75 79 55 58 66 76 60 59 66 65 58 10772 1986.7900000000 156 10772 28 23 1986.1900000000 1987.2200000000 1.0300000000 411 685 0.2000000000 21 25 1986.6400000000 126.1493612622 23 100 77.6521739130 False False 60 122 66 76 57 63 70 96 53 87 83 111 89 99 54 89 63 72 70 89 76 79 62 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 10773 1997.4200000000 156 10773 48 48 1997.0400000000 1998.2400000000 1.2000000000 413 453 0.8606557377 119 122 1997.3900000000 100.0000000000 48 100 449.5833333333 False False 787 1563 907 265 332 394 525 541 187 284 623 392 383 273 405 465 851 496 429 113 426 706 395 517 295 430 329 613 415 464 336 431 405 241 309 353 371 348 411 510 194 367 495 604 444 356 307 293 10774 2043.1600000000 156 10774 10 9 2042.9800000000 2043.3900000000 0.4100000000 429 10019 1.0000000000 1 1 2043.1600000000 100.0000000000 9 100 86.1111111111 False False 138 90 133 69 62 71 65 83 64 10775 2070.7500000000 156 10775 56 48 2070.1100000000 2071.2900000000 1.1800000000 438 2854 23.0000000000 1 2 2070.7600000000 108.1939401409 48 100 219.6875000000 False False 221 402 228 219 246 199 240 257 157 229 210 190 239 231 172 291 220 269 250 258 162 260 240 285 242 209 230 282 213 182 212 161 142 166 223 220 202 197 168 267 125 238 244 202 227 194 124 200 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 10776 2078.5700000000 156 10776 48 48 2077.8700000000 2078.8900000000 1.0200000000 441 3994 0.8066298342 78 181 2078.5000000000 861.4632051375 48 100 3245.1875000000 False False 1765 4018 1664 3158 3087 3318 4196 3593 3195 2683 3107 3471 4212 3559 2405 4762 1735 4343 4168 4494 2672 4429 3091 3925 4165 3983 3293 4830 3078 2309 3108 1730 2302 2739 3585 3792 3508 3488 2464 4351 1797 3370 3204 1640 3102 3250 2060 3571 10777 2089.5000000000 156 10777 64 48 2088.4000000000 2090.3200000000 1.9200000000 445 916 3.0000000000 1 1 2089.5000000000 100.0000000000 48 100 143.2291666666 False False 241 430 197 189 126 156 129 157 131 81 160 121 116 129 133 132 384 127 149 119 106 148 145 169 121 133 133 159 87 158 135 170 74 96 110 141 125 112 122 114 75 114 177 95 123 96 134 96 10778 2130.2500000000 156 10778 47 47 2129.8600000000 2130.6800000000 0.8200000000 456 2670 34.0000000000 1 1 2130.2500000000 100.0000000000 47 100 278.9148936170 False False 294 305 297 269 294 280 296 291 259 290 272 284 272 267 290 303 319 312 329 286 312 313 296 236 278 291 312 279 228 271 301 229 240 276 277 271 289 256 295 197 280 245 237 277 305 224 285 10779 2136.7600000000 156 10779 48 48 2136.1800000000 2137.2500000000 1.0700000000 457 1624 0.9180327868 31 61 2136.8000000000 328.4790680771 48 100 15435.0833333333 False False 15863 10201 15964 16955 15613 16194 15738 15487 16086 15384 15461 15802 15867 15556 16798 14023 14710 15858 14876 13694 15981 15365 16330 14712 15669 14634 14837 15097 15936 14549 16144 16530 14649 16841 16438 16711 17339 16464 15718 14365 11487 14985 15768 14991 16676 16113 15788 14637 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 10780 2199.9300000000 156 10780 55 55 2199.6200000000 2200.2700000000 0.6500000000 475 2785 0.9333333333 40 45 2200.0000000000 229.2348616533 55 100 1300.1272727272 False False 1411 1235 1410 1559 1309 1402 1350 874 1408 1022 1145 1332 788 1380 1115 1388 1409 1282 1488 1350 1295 1233 1491 1359 1442 1476 1387 1505 1254 1081 1096 1484 1511 1260 1222 1444 1434 1423 1436 1355 1359 1474 1375 1130 1190 1112 937 905 1258 1386 1368 1263 1547 1304 1054 10781 2216.2500000000 156 10781 53 49 2215.3700000000 2217.0600000000 1.6900000000 477 1362 0.7857142857 14 14 2216.3600000000 100.0000000000 49 100 255.9591836734 False False 229 427 228 228 264 246 312 250 226 269 279 284 296 233 192 350 337 341 286 350 204 372 231 327 248 269 276 330 250 159 253 177 233 225 190 273 268 258 203 314 145 75 255 231 184 286 260 190 229 10782 2223.2200000000 156 10782 60 47 2222.0500000000 2223.9400000000 1.8900000000 478 9573 1.0000000000 1 1 2223.2200000000 100.0000000000 47 100 117.6808510638 False False 62 181 114 139 133 133 147 131 99 108 107 103 149 107 100 153 83 141 119 186 107 124 160 138 93 97 104 138 142 93 121 76 115 96 101 105 126 125 79 148 96 112 146 121 98 96 79 10783 2247.4200000000 156 10783 48 48 2246.3500000000 2247.8300000000 1.4800000000 485 7936 1.0000000000 1 1 2247.4200000000 100.0000000000 48 100 1303.3541666666 False False 1050 2139 165 1747 933 1317 1735 1172 1302 1150 1418 1144 1888 1656 1228 1248 906 149 1004 550 2063 93 2109 1521 1335 533 1902 1075 1110 894 1685 809 2127 1489 1667 1879 1939 752 1535 1407 992 2275 1588 710 1089 1852 1371 859 10784 2256.4400000000 156 10784 66 43 2255.1700000000 2257.7700000000 2.6000000000 488 6613 1.0000000000 1 1 2256.4400000000 100.0000000000 43 100 88.3255813953 False False 85 160 79 69 87 77 89 94 105 61 85 99 66 85 79 102 107 120 103 73 93 88 87 75 127 91 99 88 87 76 116 102 70 70 96 58 84 107 57 101 68 58 75 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 10785 2278.2400000000 156 10785 50 49 2277.5600000000 2278.7600000000 1.2000000000 492 1494 0.8173913043 48 115 2278.2100000000 1182.0895251490 49 100 6925.6326530612 False False 6012 6999 7211 7186 6971 7037 7352 7278 6761 7181 8428 7525 7642 6714 6100 7702 7378 7671 7665 7416 6522 7779 7322 7846 6367 8092 7808 8277 7515 5689 7240 6050 6112 7513 7017 7417 7287 7046 6162 7529 4815 71 7067 7137 5080 7661 7616 6148 6942 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 10786 2283.8400000000 156 10786 48 48 2282.9500000000 2284.5400000000 1.5900000000 493 2494 0.6338028169 66 71 2283.7700000000 126.2221200458 48 100 383.9583333333 False False 367 556 287 379 427 402 304 411 360 344 402 391 377 353 324 556 424 514 457 591 329 472 363 561 347 417 387 452 382 224 392 297 269 360 346 375 456 342 296 460 198 338 355 295 426 411 316 338 10787 2293.7600000000 156 10787 45 33 2292.9200000000 2294.7600000000 1.8400000000 499 3873 0.6666666666 2 3 2293.6300000000 108.4079859851 33 100 81.6666666666 False False 70 139 72 74 56 79 85 96 90 61 83 79 65 86 94 76 95 114 87 74 98 77 86 71 79 68 57 66 82 93 90 72 81 10788 2300.4600000000 156 10788 46 38 2299.2700000000 2301.3400000000 2.0700000000 500 10990 1.0000000000 1 1 2300.4600000000 100.0000000000 38 100 80.1052631578 False False 79 122 52 66 67 105 80 65 107 56 54 87 77 75 79 80 69 94 96 100 78 96 54 80 71 69 79 77 66 72 75 116 115 77 83 77 56 93 10789 2326.5900000000 156 10789 25 22 2325.7500000000 2327.1600000000 1.4100000000 505 1 0.2857142857 20 35 2326.5300000000 178.8411377692 22 100 133.8636363636 False False 111 99 91 268 144 81 288 157 139 194 66 79 76 199 109 104 60 253 70 91 66 200 10790 2351.9500000000 156 10790 54 43 2351.1300000000 2352.6600000000 1.5300000000 514 3645 0.3333333333 12 24 2352.0400000000 248.8179284423 43 100 115.8604651162 False False 194 394 278 69 133 70 85 79 101 70 124 71 90 76 75 92 267 118 88 94 139 133 155 95 102 114 152 70 170 84 54 66 80 79 80 89 117 70 107 96 165 132 65 10791 2470.3000000000 156 10791 30 25 2469.4200000000 2470.9100000000 1.4900000000 543 7519 1.0000000000 1 1 2470.3000000000 100.0000000000 25 100 75.8800000000 False False 111 92 85 55 67 69 73 75 80 68 67 85 106 70 73 65 91 90 75 75 63 59 61 82 60 10792 2564.7200000000 156 10792 14 13 2564.0900000000 2565.3000000000 1.2100000000 559 5714 1.0000000000 1 1 2564.7200000000 100.0000000000 13 100 61.8461538461 False False 55 57 72 59 61 69 56 60 59 61 62 65 68 10793 2616.6300000000 156 10793 47 47 2615.9800000000 2617.0900000000 1.1100000000 569 1120 6.2500000000 5 8 2616.6100000000 273.8764144115 47 100 6102.4255319148 False False 6526 5980 6348 5642 5780 5723 5719 5912 6389 6752 5345 6994 5915 5829 7351 5936 6341 5949 5855 6184 7219 6191 6342 5719 5355 5765 6136 6014 6232 6274 5611 6605 7296 6292 5704 5955 5593 5739 6537 5606 5369 5651 6532 5934 6054 7004 5615 10794 2620.0400000000 156 10794 18 18 2619.1700000000 2620.8100000000 1.6400000000 569 1204 2.0000000000 1 1 2620.0400000000 100.0000000000 18 100 2732.2777777777 False False 385 1284 1607 4628 3673 4597 5897 364 2829 1463 5995 1490 1352 1860 1762 2583 5573 1839 10795 2621.6100000000 156 10795 17 17 2621.3400000000 2622.4800000000 1.1400000000 569 1110 0.8181818181 23 44 2621.6300000000 621.5362975260 17 100 4703.0588235294 False False 2410 4772 4747 4652 5176 4616 5025 5340 5385 5135 3456 4986 4685 4881 5243 4698 4745 10796 2657.1300000000 156 10796 52 45 2656.4100000000 2657.5400000000 1.1300000000 580 3424 1.0000000000 3 4 2657.1300000000 187.1824962444 45 100 107.8666666666 False False 117 172 136 68 116 105 135 125 54 71 119 123 126 109 92 132 134 100 162 87 106 98 113 87 98 85 124 116 136 104 94 89 78 134 73 126 93 100 103 94 99 168 64 107 82 10797 2719.8200000000 156 10797 62 48 2719.1200000000 2720.5400000000 1.4200000000 598 972 0.3571428571 5 14 2719.9000000000 251.9061864247 48 100 127.3125000000 False False 116 177 68 122 142 166 178 149 105 122 173 142 140 154 71 133 86 136 122 161 109 137 144 179 206 130 138 132 130 127 87 63 96 95 125 132 140 113 70 174 66 134 123 59 151 117 109 162 10798 2731.1400000000 156 10798 37 28 2730.0100000000 2732.0300000000 2.0200000000 600 2476 2.0000000000 1 1 2731.1400000000 100.0000000000 28 100 89.0000000000 False False 74 133 97 70 80 102 111 70 110 78 125 94 106 105 100 73 58 68 82 90 76 88 79 66 67 95 122 73 10799 2738.4500000000 156 10799 45 39 2737.7700000000 2739.2700000000 1.5000000000 601 6861 1.0000000000 1 1 2738.4500000000 100.0000000000 39 100 166.3333333333 False False 250 516 153 164 74 117 217 191 159 168 229 212 282 196 149 93 72 237 96 135 105 213 86 210 127 276 69 80 96 227 160 201 150 195 129 145 108 123 77 10800 2786.6900000000 156 10800 11 8 2786.3500000000 2787.2300000000 0.8800000000 615 4614 1.0000000000 2 2 2786.5200000000 100.0000000000 8 100 64.7500000000 False False 56 67 51 54 81 69 74 66 10801 2799.5400000000 156 10801 55 55 2798.9300000000 2800.1100000000 1.1800000000 617 13677 1.0000000000 1 1 2799.5400000000 100.0000000000 55 100 865.7636363636 False False 916 607 1136 850 722 838 784 352 1062 1139 814 819 453 1146 541 916 1187 563 1189 611 711 1037 879 854 998 922 1144 946 1332 618 584 1116 1107 838 617 1012 1045 859 948 650 804 936 1164 684 748 937 675 391 843 895 650 1231 1251 872 674 10802 3071.6000000000 156 10802 12 10 3071.0800000000 3072.1200000000 1.0400000000 670 2130 1.0000000000 1 2 3071.5800000000 113.6536200126 10 100 70.8000000000 False False 77 66 58 88 98 61 73 56 65 66 10803 3199.8900000000 156 10803 66 53 3198.8100000000 3200.7300000000 1.9200000000 712 11012 1.0000000000 1 1 3199.8900000000 100.0000000000 53 100 173.3207547169 False False 187 99 295 198 134 227 112 254 273 122 93 70 198 60 199 241 83 294 189 93 214 208 73 297 205 178 191 255 106 251 188 117 83 178 203 176 355 85 146 203 384 105 111 299 77 74 72 108 90 240 220 197 76 10804 3323.6600000000 156 10804 60 44 3322.3900000000 3324.7500000000 2.3600000000 754 2927 1.5000000000 1 2 3323.6600000000 106.5584732349 44 100 117.0909090909 False False 117 171 175 87 118 150 110 177 72 80 104 103 151 93 169 74 134 117 138 217 58 122 109 86 107 70 68 70 91 135 86 128 69 151 131 237 68 102 84 76 223 145 113 66 10805 959.6900000000 157 10805 55 54 959.3500000000 960.1200000000 0.7700000000 3 4588 3.0000000000 1 1 959.6900000000 100.0000000000 54 100 493.1851851851 False False 1220 2111 4249 355 359 231 256 109 275 182 251 299 104 328 146 327 231 313 310 275 2714 369 285 284 323 346 352 424 348 324 300 334 383 868 350 1434 211 250 325 312 322 261 260 361 201 262 121 199 192 959 294 276 253 204 10806 964.9600000000 157 10806 58 55 964.4100000000 965.3900000000 0.9800000000 7 7532 1.0000000000 1 1 964.9600000000 100.0000000000 55 100 327.5090909090 False False 347 295 468 415 310 423 466 96 385 228 358 304 257 342 165 378 477 287 483 414 238 383 296 219 299 233 350 276 254 195 301 311 310 319 251 413 511 411 258 242 427 345 409 285 314 245 274 135 416 413 265 471 361 281 404 10807 974.2300000000 157 10807 57 53 973.8000000000 976.1100000000 2.3100000000 9 3940 1.3333333333 2 3 974.2300000000 148.2940686903 53 100 220.6415094339 False False 238 289 81 275 270 93 95 189 293 280 179 260 176 198 230 198 73 280 250 78 339 268 234 296 261 187 210 255 334 261 158 290 263 290 301 142 86 299 265 260 233 265 272 242 212 141 151 90 241 261 256 199 107 10808 982.8400000000 157 10808 20 16 981.5300000000 983.7700000000 2.2400000000 9 15122 1.0000000000 1 1 982.8400000000 100.0000000000 16 100 66.1875000000 False False 76 79 51 67 56 67 55 69 70 63 61 55 60 82 70 78 10809 995.7200000000 157 10809 55 50 995.1500000000 996.4900000000 1.3400000000 16 4921 1.0000000000 2 2 995.7600000000 100.0000000000 50 100 123.6000000000 False False 133 130 88 133 137 115 107 150 118 90 116 165 121 143 75 140 132 147 136 140 90 77 132 164 147 123 104 81 169 149 80 127 126 107 142 126 146 167 136 125 129 124 108 82 77 113 140 159 116 98 10810 1005.9600000000 157 10810 61 55 1005.4800000000 1006.4600000000 0.9800000000 20 11854 1.0000000000 1 1 1005.9600000000 100.0000000000 55 100 181.5272727272 False False 150 91 302 155 189 304 168 170 168 67 260 283 139 257 162 242 260 237 108 165 186 157 162 159 196 140 161 206 122 119 259 188 75 196 170 301 329 281 186 216 203 158 106 78 178 157 119 169 216 235 159 120 179 90 131 10811 1044.9400000000 157 10811 8 8 1044.6100000000 1045.1800000000 0.5700000000 33 8062 0.5000000000 2 4 1044.8700000000 105.1405377622 8 100 79.6250000000 False False 83 69 93 90 97 68 80 57 10812 1075.6900000000 157 10812 57 54 1074.6400000000 1077.0600000000 2.4200000000 46 9015 1.0000000000 1 1 1075.6900000000 100.0000000000 54 100 205.1851851851 False False 311 77 391 182 147 126 117 193 161 133 233 115 314 260 372 165 236 120 116 218 219 209 218 153 352 372 362 185 144 140 334 260 237 201 219 269 148 169 199 283 300 136 218 222 109 164 105 149 122 230 161 207 174 123 10813 1084.7900000000 157 10813 24 21 1084.1200000000 1085.4500000000 1.3300000000 48 7710 1.0000000000 1 1 1084.7900000000 100.0000000000 21 100 89.1428571428 False False 140 105 57 70 67 77 420 73 63 79 73 63 60 65 63 69 56 70 64 61 77 10814 1115.0400000000 157 10814 34 31 1114.4400000000 1115.9200000000 1.4800000000 62 6775 1.0000000000 1 1 1115.0400000000 100.0000000000 31 100 105.7741935483 False False 108 90 115 63 91 75 112 141 82 51 204 194 112 129 102 120 158 107 236 69 87 106 70 84 92 101 65 57 58 102 98 10815 1131.7100000000 157 10815 55 53 1130.5400000000 1132.8100000000 2.2700000000 70 5200 1.0000000000 2 2 1131.7300000000 100.0000000000 53 100 690.7169811320 False False 713 656 923 680 683 772 265 426 963 975 197 929 547 797 847 822 257 912 564 672 519 654 402 915 773 1015 676 567 862 808 722 893 719 891 1011 801 619 772 676 821 292 777 770 85 534 298 1044 928 864 309 694 550 747 10816 1146.7800000000 157 10816 74 48 1145.5900000000 1148.1100000000 2.5200000000 72 14459 1.0000000000 1 1 1146.7800000000 100.0000000000 48 100 97.3750000000 False False 135 72 88 84 83 83 100 79 65 84 85 108 95 67 92 58 86 221 275 72 115 122 102 126 127 94 76 82 178 74 90 127 63 71 72 70 92 97 93 74 70 127 96 80 85 70 77 92 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline 9605bd7c-d569-4828-ad7f-6ed100146953 Proline (1TMS) A117006 101 C8H17NO2Si True False False 1 10817 1178.6000000000 157 10817 40 40 1178.0400000000 1179.2500000000 1.2100000000 86 3774 0.8275862068 24 29 1178.6000000000 134.1401791367 40 100 958.9500000000 False False 1614 911 771 808 372 632 1368 242 783 446 463 293 1142 2063 2327 1486 2867 1927 253 1135 925 1387 289 1870 305 1016 611 1246 202 462 1257 524 1390 1412 417 386 1459 702 228 367 10818 1193.1800000000 157 10818 56 52 1192.2200000000 1194.0500000000 1.8300000000 90 11080 1.0000000000 1 1 1193.1800000000 100.0000000000 52 100 257.7500000000 False False 341 262 292 317 226 340 195 326 103 508 185 210 300 339 246 227 146 329 205 345 351 257 304 189 291 259 316 234 295 267 286 238 289 215 336 144 132 242 229 215 269 243 342 116 214 223 247 418 231 160 124 285 10819 1223.3000000000 157 10819 18 15 1222.6100000000 1223.7400000000 1.1300000000 103 10180 1.0000000000 1 1 1223.3000000000 100.0000000000 15 100 113.4000000000 False False 56 143 105 111 60 144 194 82 60 99 99 82 222 161 83 10820 1234.3400000000 157 10820 9 8 1234.0100000000 1234.7800000000 0.7700000000 108 8944 1.0000000000 1 1 1234.3400000000 100.0000000000 8 100 73.1250000000 False False 57 87 71 67 59 106 76 62 10821 1240.6600000000 157 10821 42 32 1240.0500000000 1241.4500000000 1.4000000000 110 7316 1.0000000000 1 1 1240.6600000000 100.0000000000 32 100 75.1562500000 False False 73 63 84 75 57 82 62 79 95 79 59 58 106 119 65 78 63 72 93 64 55 73 85 74 65 61 97 63 65 82 90 69 10822 1253.0800000000 157 10822 42 33 1252.5500000000 1253.5900000000 1.0400000000 114 4364 0.6666666666 1 3 1253.0900000000 106.4861852623 33 100 89.5757575757 False False 107 93 107 58 116 83 54 71 72 80 111 72 113 110 68 75 118 82 139 95 59 103 67 110 97 109 92 69 105 68 121 70 62 10823 1259.3400000000 157 10823 61 45 1258.7100000000 1260.2600000000 1.5500000000 118 14309 1.0000000000 1 1 1259.3400000000 100.0000000000 45 100 77.3333333333 False False 65 77 86 86 69 63 102 73 73 100 67 74 93 59 83 109 84 64 75 78 89 78 73 81 114 64 54 78 80 62 77 97 74 76 65 76 83 57 74 65 96 60 65 85 77 10824 1273.2000000000 157 10824 55 55 1272.9000000000 1273.8800000000 0.9800000000 121 5365 0.6363636363 10 11 1273.2200000000 148.9138133113 55 100 473.6909090909 False False 516 430 461 464 488 544 440 399 567 490 454 445 318 505 269 505 508 445 612 315 305 519 571 460 536 588 493 485 545 496 399 541 547 453 487 517 477 536 585 499 555 496 586 382 395 474 394 428 340 433 318 498 576 540 424 10825 1284.5600000000 157 10825 14 13 1284.0900000000 1285.1800000000 1.0900000000 127 11626 1.0000000000 1 1 1284.5600000000 100.0000000000 13 100 65.0769230769 False False 71 55 80 60 65 79 64 57 59 56 66 66 68 10826 1289.9900000000 157 10826 24 22 1289.4700000000 1290.6200000000 1.1500000000 128 10429 1.0000000000 1 1 1289.9900000000 100.0000000000 22 100 72.0909090909 False False 100 63 83 57 61 68 72 77 69 63 78 77 65 90 57 75 81 59 71 91 56 73 10827 1296.3400000000 157 10827 31 28 1295.9600000000 1296.7500000000 0.7900000000 130 1993 2.0000000000 2 2 1296.3500000000 100.0000000000 28 100 255.0357142857 False False 100 759 59 160 495 89 61 124 858 1029 93 236 81 280 93 104 358 121 108 175 265 94 152 82 553 470 58 84 10828 1300.0200000000 157 10828 21 18 1299.5800000000 1300.5900000000 1.0100000000 132 4595 1.0000000000 1 2 1300.0300000000 101.5020148605 18 100 98.7222222222 False False 55 64 125 65 141 112 153 102 80 151 82 80 57 120 127 78 124 61 10829 1309.2000000000 157 10829 53 48 1308.8300000000 1309.7200000000 0.8900000000 136 1816 2.6666666666 3 3 1309.2000000000 100.0000000000 48 100 235.9166666666 False False 199 330 175 184 196 207 164 206 266 536 179 218 158 250 391 145 291 230 178 187 573 179 305 225 134 122 270 235 203 145 167 144 424 271 244 103 207 120 525 177 342 151 133 198 201 208 372 256 10830 1319.2600000000 157 10830 43 39 1318.5400000000 1319.8800000000 1.3400000000 140 3088 12.0000000000 1 1 1319.2600000000 100.0000000000 39 100 89.7435897435 False False 86 56 61 104 71 70 78 72 94 96 68 95 91 93 88 84 137 102 77 112 92 72 108 79 85 141 116 120 98 76 114 64 91 90 87 67 93 95 77 10831 1337.2200000000 157 10831 8 7 1336.5100000000 1337.4900000000 0.9800000000 147 13659 1.0000000000 1 1 1337.2200000000 100.0000000000 7 100 64.4285714285 False False 61 70 64 56 73 60 67 10832 1345.0000000000 157 10832 51 50 1344.6900000000 1345.4800000000 0.7900000000 153 3508 0.4000000000 4 10 1345.0800000000 763.0905102945 50 100 449.4600000000 False False 213 371 213 526 429 466 433 459 378 815 438 61 476 424 576 661 445 102 222 394 337 439 932 499 565 351 417 417 555 457 454 219 410 228 810 484 488 456 462 309 820 470 772 349 389 220 422 505 709 426 10833 1350.2400000000 157 10833 55 47 1349.3200000000 1350.8900000000 1.5700000000 154 4226 1.6666666666 3 3 1350.2400000000 100.0000000000 47 100 162.3829787234 False False 82 139 200 101 104 186 309 98 125 118 219 159 518 102 514 76 103 163 217 94 130 110 131 145 219 145 101 105 123 191 142 166 71 135 115 102 154 104 174 118 68 397 369 148 93 113 136 10834 1364.7200000000 157 10834 49 48 1364.4800000000 1365.3100000000 0.8300000000 159 10070 1.0000000000 1 1 1364.7200000000 100.0000000000 48 100 699.6875000000 False False 250 436 1728 580 453 763 847 505 441 349 573 480 3051 390 332 3617 580 747 602 585 342 513 484 374 478 772 451 427 524 375 787 719 227 666 585 505 427 494 388 567 388 2070 1937 281 416 409 212 458 10835 1373.7900000000 157 10835 48 38 1373.0200000000 1374.4700000000 1.4500000000 163 8652 1.0000000000 1 1 1373.7900000000 100.0000000000 38 100 85.2894736842 False False 79 72 55 85 72 67 112 149 85 66 99 64 76 87 131 71 102 72 90 118 56 97 80 78 114 100 62 88 73 154 69 71 68 73 64 64 79 99 10836 1381.3100000000 157 10836 15 14 1380.8300000000 1381.9300000000 1.1000000000 166 7549 1.0000000000 1 1 1381.3100000000 100.0000000000 14 100 75.5000000000 False False 62 85 98 58 75 74 83 87 64 64 86 67 62 92 10837 1408.8800000000 157 10837 65 55 1408.2500000000 1409.3300000000 1.0800000000 181 6014 1.0000000000 1 1 1408.8800000000 100.0000000000 55 100 110.1272727272 False False 127 106 128 98 115 123 131 114 115 109 112 70 99 84 125 107 113 114 91 123 157 113 115 93 133 98 101 81 107 104 71 117 86 102 126 89 122 160 88 106 99 107 127 76 124 133 87 136 138 128 125 95 106 85 118 10838 1418.4200000000 157 10838 56 55 1418.1300000000 1418.8800000000 0.7500000000 187 1830 7.0000000000 1 1 1418.4200000000 100.0000000000 55 100 217.1454545454 False False 214 278 247 250 238 286 275 190 215 159 241 135 162 237 256 215 290 191 94 237 269 231 196 252 258 160 201 180 215 190 243 202 221 198 254 217 254 277 220 157 232 224 245 83 214 211 201 207 246 280 222 247 216 104 206 10839 1428.3500000000 157 10839 50 43 1427.9100000000 1428.9400000000 1.0300000000 192 12922 1.0000000000 1 1 1428.3500000000 100.0000000000 43 100 73.2790697674 False False 67 76 64 108 72 84 69 84 79 79 97 61 100 61 57 103 69 70 79 79 55 61 64 67 57 56 64 74 91 73 71 68 55 57 65 58 104 71 82 61 65 85 89 10840 1431.3600000000 157 10840 42 39 1430.9600000000 1431.9200000000 0.9600000000 193 11878 1.0000000000 1 1 1431.3600000000 100.0000000000 39 100 121.9487179487 False False 236 518 210 103 80 67 105 96 87 149 109 87 95 167 176 112 67 108 82 169 64 92 139 72 115 128 168 77 74 74 71 116 105 131 189 72 103 55 88 10841 1447.1400000000 157 10841 14 13 1446.9100000000 1447.8000000000 0.8900000000 198 10527 1.0000000000 1 1 1447.1400000000 100.0000000000 13 100 62.4615384615 False False 78 57 55 55 75 54 60 60 63 66 74 57 58 10842 1452.0500000000 157 10842 60 55 1451.7300000000 1452.4600000000 0.7300000000 201 5798 2.0000000000 1 2 1452.0500000000 155.0930306978 55 100 214.4363636363 False False 231 219 225 235 212 226 248 197 241 182 211 169 207 236 234 256 255 218 135 282 205 249 216 243 244 169 218 191 231 219 212 217 199 219 198 224 254 257 207 191 224 206 256 128 242 184 145 194 238 231 226 214 206 116 202 10843 1455.4700000000 157 10843 56 45 1454.8700000000 1455.9900000000 1.1200000000 202 8001 1.0000000000 1 1 1455.4700000000 100.0000000000 45 100 85.8222222222 False False 72 128 89 81 81 96 101 95 97 102 81 67 95 72 118 91 101 106 106 76 94 96 66 85 60 99 67 79 85 88 86 79 64 77 70 97 84 87 89 69 99 90 56 65 76 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 10844 1462.9700000000 157 10844 48 48 1462.6400000000 1463.3000000000 0.6600000000 206 1008 0.8933333333 19 75 1462.9400000000 4873.7990235045 48 100 13485.0000000000 False False 8425 16546 14574 11627 15805 14371 14572 16302 10742 17225 16681 11559 13255 12334 13158 24801 11426 14377 17236 23474 14722 25368 12993 11068 11254 19153 13015 10268 10658 9580 11292 6296 11502 9926 9810 12980 11572 12045 12700 19278 9474 12685 15064 7645 16643 10917 9669 11213 10845 1471.0000000000 157 10845 63 36 1470.0600000000 1472.1900000000 2.1300000000 210 5079 1.0000000000 1 1 1471.0000000000 100.0000000000 36 100 89.1388888888 False False 64 126 74 107 59 122 65 61 123 111 95 86 101 119 128 87 83 79 69 93 68 70 64 71 79 115 77 90 69 79 108 79 90 124 93 81 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 10846 1475.8300000000 157 10846 49 49 1475.3900000000 1476.5500000000 1.1600000000 211 619 0.8965517241 77 87 1475.7400000000 206.5540113647 49 100 893.5510204081 False False 287 600 466 687 758 788 416 408 822 2873 617 77 539 528 1155 3115 682 367 577 378 527 3093 542 1369 844 485 485 1033 483 646 221 707 164 2532 1150 832 475 678 365 2519 532 1939 560 668 343 548 942 2308 654 10847 1504.8700000000 157 10847 51 48 1504.6300000000 1505.6000000000 0.9700000000 223 12278 1.0000000000 1 1 1504.8700000000 100.0000000000 48 100 280.8541666666 False False 244 505 287 280 285 284 323 349 237 259 377 281 378 235 160 415 365 444 323 465 112 452 245 390 266 335 252 405 240 239 230 195 150 195 155 298 241 246 202 410 110 283 328 184 340 234 59 189 2027729e-091c-4f23-87aa-2d40d8a5c67c Pyroglutamic acid Lactam M000037 101 DL- C5H7NO3 InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) 149-87-1 ChEBI:16010 C01879 pyroglutamate 4f0fa9b6-514f-4ff4-98cc-0009bc08eb80 Pyroglutamic acid (2TMS) A153002 101 C11H23NO3Si2 213608-51-6 True False False 1 10848 1521.8500000000 157 10848 55 55 1521.5600000000 1522.1100000000 0.5500000000 232 4845 0.8750000000 2 8 1521.8500000000 1145.2140506613 55 100 6827.5818181818 False False 3960 6171 5119 9780 6756 7055 6692 952 5601 1101 8185 10412 718 7159 1534 7135 7459 9254 13838 8380 1503 4351 4213 5131 5788 12223 6574 11251 7082 6866 6066 10057 5094 8090 3866 8739 4024 12637 9391 9434 6030 8193 5335 10807 6780 3139 9638 1498 9061 7542 4194 6297 9414 10951 6997 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate 0929c255-892a-4196-b906-54a5d809fa72 Glutamic acid (2TMS) A154002 101 C11H25NO4Si2 True False False 1 10849 1527.7100000000 157 10849 48 48 1527.1600000000 1528.0800000000 0.9200000000 234 4162 0.6896551724 12 29 1527.6400000000 644.9228865607 48 100 2506.7916666666 False False 1304 2338 781 3470 3203 2107 1158 1967 3217 4652 1947 2156 474 4086 6385 814 1114 1693 2179 1412 4025 2603 3577 2537 2797 1542 3409 1649 3869 1269 2578 812 1255 3638 4441 1955 3331 1629 5128 3135 2799 1121 989 1237 2439 2889 4973 2243 eb7383e2-8025-4347-a7fa-758a2bed3e16 Threonic acid Acid (Hydroxy) M000078 101 L- C4H8O5 InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1 7306-96-9 ChEBI:15908 C01620 threonate 37ec4174-f358-4860-9d99-98104be33a70 Threonic acid (4TMS) A156001 101 C16H40O5Si4 38191-88-7 True False False 1 10850 1543.1900000000 157 10850 50 49 1542.6100000000 1543.6000000000 0.9900000000 244 4987 0.9743589743 38 39 1543.1900000000 102.6495020380 49 100 307.6734693877 False False 303 457 332 243 303 308 280 399 70 264 406 295 326 218 330 408 316 531 340 251 279 487 279 288 310 204 212 397 313 240 242 215 227 419 261 227 223 219 254 721 354 314 254 257 340 251 272 362 275 10851 1552.6400000000 157 10851 53 48 1552.2300000000 1553.0100000000 0.7800000000 248 3978 1.5000000000 1 2 1552.6600000000 110.8982755070 48 100 181.5208333333 False False 217 401 258 169 174 144 178 195 142 164 215 157 190 143 121 194 372 221 234 226 176 217 169 183 169 215 155 222 130 199 178 114 144 88 113 178 143 197 110 232 79 218 232 147 190 141 112 147 10852 1564.2500000000 157 10852 41 38 1563.7800000000 1564.7000000000 0.9200000000 253 5868 1.0000000000 1 1 1564.2500000000 100.0000000000 38 100 94.0000000000 False False 142 264 142 64 79 88 75 100 62 72 85 83 61 94 239 80 70 102 105 65 78 92 59 100 74 96 83 112 76 86 64 85 71 72 126 61 90 75 10853 1570.4100000000 157 10853 48 48 1570.0500000000 1570.7800000000 0.7300000000 256 15009 1.0000000000 1 1 1570.4100000000 100.0000000000 48 100 3682.1666666666 False False 1665 3710 3217 2076 1909 2757 4063 4901 2298 2474 2741 3078 5632 2616 3696 8376 2894 10525 6592 5388 3598 6822 2047 2541 5393 5096 2729 8609 2935 3912 2588 3258 2578 2670 2615 4180 3230 3940 2704 4682 1544 2839 3259 1590 3103 3662 1989 2023 10854 1583.4700000000 157 10854 31 23 1582.6600000000 1584.2400000000 1.5800000000 262 2565 1.3333333333 2 3 1583.4700000000 111.0865474533 23 100 122.6086956521 False False 114 173 82 118 54 146 79 141 162 230 119 115 152 172 69 59 160 60 100 193 99 159 64 10855 1594.2900000000 157 10855 29 22 1593.6100000000 1595.1300000000 1.5200000000 269 12717 1.0000000000 1 1 1594.2900000000 100.0000000000 22 100 78.7272727272 False False 62 63 80 137 84 99 70 76 105 51 94 98 64 73 85 61 69 85 71 71 72 62 10856 1599.3900000000 157 10856 56 48 1598.6600000000 1599.8000000000 1.1400000000 272 10383 1.0000000000 1 1 1599.3900000000 100.0000000000 48 100 197.8750000000 False False 161 206 266 203 212 184 106 152 288 221 243 177 148 185 244 136 199 156 159 150 230 180 220 247 174 106 179 170 291 169 172 179 145 222 294 221 255 138 233 212 172 223 163 315 172 186 300 134 10857 1605.7900000000 157 10857 66 47 1604.6300000000 1606.8200000000 2.1900000000 273 8960 1.0000000000 1 1 1605.7900000000 100.0000000000 47 100 185.6808510638 False False 124 78 325 149 90 307 234 83 70 158 161 117 65 627 184 217 66 351 177 98 121 283 100 69 179 132 68 234 128 234 386 73 179 174 423 76 74 648 73 105 114 61 70 527 179 254 82 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 10858 1612.2100000000 157 10858 48 48 1611.9600000000 1612.5500000000 0.5900000000 276 342 0.8461538461 13 52 1612.2600000000 1030.5300109999 48 100 2710.2916666666 False False 593 1627 3199 2472 1326 3388 3796 2598 2061 2156 3459 2715 5721 1818 1921 6137 1782 1533 1283 3478 4079 1657 3168 2975 1802 2834 3446 1723 1322 800 3535 1022 8401 3334 1646 2860 2428 2570 1390 1520 3172 5487 4947 675 2269 4007 1825 2137 10859 1616.7500000000 157 10859 39 37 1616.3800000000 1617.1700000000 0.7900000000 277 6328 1.0000000000 1 2 1616.7900000000 103.2076798556 37 100 117.7837837837 False False 224 242 114 98 76 111 108 65 137 137 63 113 166 160 155 124 63 156 66 86 120 98 168 69 142 233 70 151 81 94 146 77 72 132 88 75 78 10860 1633.2800000000 157 10860 47 47 1632.9100000000 1633.5800000000 0.6700000000 284 4689 0.4285714285 1 7 1633.2800000000 534.8803543574 47 100 1163.9787234042 False False 1182 2189 1687 1243 1107 1362 1142 1725 695 272 1483 1193 1463 1045 228 1651 1642 2057 1292 1106 376 1718 1078 1668 1119 1313 1242 1669 861 1131 1389 1096 273 1338 942 1364 1108 1372 137 1323 867 1190 975 1307 1302 179 606 10861 1644.8800000000 157 10861 48 47 1644.4400000000 1645.2500000000 0.8100000000 289 833 9.5000000000 1 2 1644.9000000000 116.5417671066 47 100 342.9787234042 False False 472 536 375 245 391 403 586 324 163 135 357 311 344 178 86 458 516 521 530 642 151 332 177 419 290 508 199 365 245 384 412 339 142 86 177 437 280 539 124 503 469 399 413 606 259 100 192 10862 1653.0100000000 157 10862 51 48 1652.5000000000 1653.5900000000 1.0900000000 292 3250 1.0000000000 5 5 1653.0100000000 100.0000000000 48 100 138.1041666666 False False 101 254 170 148 157 140 148 168 93 138 166 140 158 112 136 196 140 208 146 90 125 141 130 129 148 155 150 174 132 152 136 100 105 124 99 143 103 136 110 174 88 151 159 59 134 124 117 122 10863 1665.2900000000 157 10863 63 46 1664.6200000000 1666.3200000000 1.7000000000 296 2460 2.0000000000 1 1 1665.2900000000 100.0000000000 46 100 179.7391304347 False False 94 377 194 161 227 171 126 136 191 192 155 233 92 224 259 81 103 113 159 212 109 330 321 115 161 275 113 63 311 63 381 268 156 176 191 175 125 138 189 211 164 67 134 250 187 95 10864 1673.8700000000 157 10864 20 19 1673.5200000000 1674.3600000000 0.8400000000 301 9729 1.0000000000 1 1 1673.8700000000 100.0000000000 19 100 71.2105263157 False False 109 57 64 67 72 82 75 71 80 69 74 70 56 62 69 60 70 73 73 bd653469-55dc-4409-8ae5-a49fd4373018 NA170001 (classified unknown) A170001 101 True False False 1 10865 1681.3700000000 157 10865 48 48 1681.1700000000 1681.5500000000 0.3800000000 304 1755 0.8800000000 7 25 1681.3400000000 567.7233206428 48 100 1270.2500000000 False False 1082 2446 985 1106 1048 1107 1269 1250 869 1706 1123 1006 1274 1301 1709 1691 1105 1390 1435 855 1834 1355 1176 1176 1171 1263 1095 1234 1310 1238 1122 1014 1714 1112 1215 1102 1106 1123 1648 1429 1307 1265 1331 1053 1009 1214 1482 1117 8c6b7be8-b232-4698-bae7-bb468fbf8af7 Glucose, 1,6-anhydro, beta-D- Sugar (Hexose, aldose, anhydride) M000248 101 D- C6H10O5 InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3+,4-,5+,6-/m0/s1 498-07-7 1,6-anhydroglucose 854cdbea-d411-4b0d-9491-e4023fb91683 Glucose, 1,6-anhydro-, beta- (3TMS) A172001 101 C15H34O5Si3 7449-14-1 True False False 1 10866 1698.6700000000 157 10866 10 10 1698.3800000000 1698.9000000000 0.5200000000 315 3196 0.6666666666 9 9 1698.6600000000 100.0000000000 10 100 95.7000000000 False False 103 171 104 69 137 102 66 65 65 75 71178e4d-023f-48c4-8185-e944e5e3fa19 Arabitol Polyol (Pentitol) M000588 101 D-(+)- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1 488-82-4 ChEBI:18333 C00532 27bccceb-7c09-4cb7-a5ab-891e281ca4da Arabitol (5TMS) A171012 101 C20H52O5Si5 14199-73-6 True False False 1 10867 1702.3300000000 157 10867 49 48 1701.9300000000 1702.6200000000 0.6900000000 316 3580 1.0000000000 8 9 1702.3800000000 127.3821240114 48 100 418.1041666666 False False 250 719 900 697 125 352 518 299 301 187 387 115 598 296 167 528 726 777 971 98 147 580 381 1019 211 318 182 350 285 232 218 911 265 315 266 401 133 266 261 875 126 672 640 953 282 343 107 319 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 10868 1707.8000000000 157 10868 53 53 1707.5900000000 1708.0600000000 0.4700000000 319 3473 0.9818181818 13 55 1707.7700000000 2522.3768524681 53 100 6563.7735849056 False True 7235 7308 6894 7394 6133 6590 6806 3782 7260 4384 5689 7129 3004 7394 7346 7074 6628 7224 7138 4883 7465 7206 6743 4175 7327 7200 7253 7925 6270 6051 7309 7409 6655 6969 6546 7151 7251 6458 6891 7123 7120 5891 6800 7076 4245 5554 7326 6864 5974 6522 7331 6629 5876 10869 1715.8400000000 157 10869 10 9 1715.2000000000 1716.2800000000 1.0800000000 322 14028 1.0000000000 1 1 1715.8400000000 100.0000000000 9 100 73.3333333333 False False 81 89 79 61 91 74 62 60 63 10870 1720.3100000000 157 10870 37 31 1719.1800000000 1720.8300000000 1.6500000000 324 3134 3.0000000000 1 1 1720.3100000000 100.0000000000 31 100 77.0322580645 False False 72 74 57 64 61 63 67 76 56 96 105 63 74 90 60 140 64 131 90 75 91 131 70 60 69 66 86 59 55 65 58 f210498d-01e8-4be7-9d7f-f216095079e8 NA174001 A174001 101 True False False 1 10871 1725.3300000000 157 10871 48 48 1724.9400000000 1725.5600000000 0.6200000000 327 1320 0.7777777777 10 18 1725.2900000000 186.7164125501 48 100 433.1666666666 False False 488 1055 639 344 415 358 460 494 228 274 502 400 440 328 328 652 645 764 537 250 334 701 312 565 424 573 335 614 340 526 390 486 306 278 271 466 326 399 289 546 198 417 445 479 366 329 201 275 7a1c7e74-2392-4c09-b32b-842c27c44fbb NA176001 (classified unknown) A176001 101 C20H50O6Si5 True False False 1 10872 1736.9500000000 157 10872 48 48 1736.7500000000 1737.3100000000 0.5600000000 331 2595 1.0000000000 6 18 1736.9500000000 330.2165814153 48 100 916.7708333333 False False 1018 2465 1251 811 786 769 900 1043 551 931 967 814 888 793 972 1092 1234 1145 917 435 935 1147 873 996 786 954 816 1028 712 977 808 1060 849 739 758 942 823 729 861 975 659 938 921 945 719 839 765 669 10873 1745.5000000000 157 10873 52 48 1745.1200000000 1746.1200000000 1.0000000000 333 2259 2.0000000000 1 1 1745.5000000000 100.0000000000 48 100 202.6041666666 False False 208 268 218 172 220 194 223 281 189 92 255 251 193 188 143 176 228 229 216 371 148 171 197 310 207 159 230 305 186 208 256 200 141 234 165 159 156 209 181 215 122 149 230 129 206 194 163 180 10874 1752.9200000000 157 10874 64 54 1752.1300000000 1753.7800000000 1.6500000000 335 6345 1.0000000000 1 1 1752.9200000000 100.0000000000 54 100 153.9444444444 False False 158 295 125 132 113 119 92 184 95 257 267 128 226 103 57 102 117 115 98 109 429 202 70 115 1158 111 85 109 104 92 84 128 75 97 137 98 167 106 205 106 67 69 108 101 127 410 99 110 118 167 79 82 120 86 10875 1756.7200000000 157 10875 48 40 1756.2300000000 1757.1900000000 0.9600000000 337 4758 0.1538461538 10 13 1756.7600000000 259.0446527585 40 100 169.2000000000 False False 223 316 194 137 127 136 231 198 208 202 192 118 87 161 278 252 216 62 182 191 144 173 126 269 100 198 156 227 104 129 176 118 175 185 145 164 107 145 113 103 7fba778c-d6b8-495c-bfe7-1cb8ec4abeab Glutamine Acid (Amino) M000032 101 L- C5H10N2O3 InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 56-85-9 ChEBI:18050 C00064 glutamine 7ae2d13b-ff9a-421b-b5f3-2105356ecce1 Glutamine, DL- (3TMS) A178001 101 C14H34N2O3Si3 True False False 1 10876 1765.4400000000 157 10876 48 48 1765.1000000000 1765.7100000000 0.6100000000 339 3707 0.6000000000 3 10 1765.4800000000 673.0990038932 48 100 1431.9375000000 False False 464 740 888 1676 983 1976 928 1128 1621 1560 1514 1333 1479 1324 3221 1170 769 603 749 1009 2644 704 2312 2101 1021 857 2424 809 1096 466 2472 487 2829 2422 1551 1357 2123 1142 1964 904 1476 1517 955 358 1212 2851 2485 1059 10877 1789.4000000000 157 10877 18 16 1788.8600000000 1790.0800000000 1.2200000000 345 13206 1.0000000000 1 1 1789.4000000000 100.0000000000 16 100 70.4375000000 False False 76 60 52 67 64 81 75 81 54 68 62 99 58 62 84 84 10878 1792.9900000000 157 10878 47 38 1792.3300000000 1794.0900000000 1.7600000000 346 12193 1.0000000000 1 1 1792.9900000000 100.0000000000 38 100 117.7105263157 False False 79 227 134 163 106 105 81 60 184 124 170 72 52 86 57 133 119 147 74 136 138 119 123 130 71 196 70 91 186 96 74 172 79 150 166 92 89 122 10879 1799.8800000000 157 10879 7 7 1799.5700000000 1800.1500000000 0.5800000000 347 10839 1.0000000000 1 1 1799.8800000000 100.0000000000 7 100 125.0000000000 False False 92 182 112 106 165 140 78 8f5d336a-442d-434a-9fb0-e400ff74e343 Citric acid Acid (Tricarboxylic) M000069 101 no C6H8O7 InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) 77-92-9 ChEBI:30769 C00158 citrate 5cb91881-3359-4fbb-a8e4-dd2f007f01ba Citric acid (4TMS) A182004 101 C18H40O7Si4 True False False 1 10880 1802.5500000000 157 10880 46 46 1802.0800000000 1803.0900000000 1.0100000000 347 2940 0.8550724637 23 69 1802.5500000000 916.9431617743 46 100 7568.3478260869 False False 4386 6547 8526 8662 5022 5768 11055 13894 7591 7719 4152 9155 15619 4773 10281 4073 4135 4900 16932 6525 10553 9418 4258 6226 9962 5925 7148 3586 5792 2132 13636 7931 5844 5445 6878 3912 14582 5425 8633 4276 6207 7665 6695 9847 10948 5505 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 10881 1811.5800000000 157 10881 48 48 1811.2800000000 1812.4300000000 1.1500000000 348 162 0.9237288135 19 118 1811.6000000000 3074.2651076871 48 100 24156.1250000000 False False 23536 24020 24371 20904 22740 20927 23004 23591 24925 29614 23234 20800 22941 22859 34834 23712 24818 23623 23851 24457 31541 24121 25297 23548 21857 22179 22538 23732 21616 23229 20980 24291 30965 22620 23024 23125 22661 23924 30433 23895 27936 21341 23075 23526 23060 24181 27244 20794 10882 1815.5200000000 157 10882 41 41 1813.8500000000 1816.7600000000 2.9100000000 348 169 2.9090909090 1 11 1815.5200000000 1485.1410120655 41 100 17636.9268292683 False False 21797 1512 28737 19288 17373 16743 20022 22871 54 19788 16138 21355 9859 23846 24679 24306 22999 24291 24345 17158 20294 18458 22764 9078 23359 5527 21796 15282 21679 8666 9422 20534 9131 20675 21765 19241 19068 20964 20023 13341 4886 10883 1830.0900000000 157 10883 55 46 1829.5900000000 1830.6200000000 1.0300000000 352 5214 1.0000000000 1 1 1830.0900000000 100.0000000000 46 100 161.7826086956 False False 83 142 250 137 114 159 138 150 201 108 123 151 250 184 207 186 158 281 161 138 131 121 164 130 178 142 193 138 209 112 174 263 250 141 151 146 177 137 143 152 155 94 148 179 190 103 10884 1835.0600000000 157 10884 40 39 1834.6300000000 1835.6900000000 1.0600000000 354 14602 1.0000000000 1 1 1835.0600000000 100.0000000000 39 100 263.3076923076 False False 332 85 175 136 137 156 620 176 1151 336 262 215 185 188 81 1047 355 93 109 281 151 257 78 122 112 84 247 156 383 86 105 341 157 114 125 1137 148 164 182 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 10885 1839.8500000000 157 10885 47 47 1839.4600000000 1840.2400000000 0.7800000000 358 1898 0.7540983606 2 61 1839.8300000000 10762.8681288498 47 100 36287.6170212766 False False 30548 35914 29367 42611 45783 36186 35696 14501 30454 55648 40871 47040 38924 30791 42001 39637 40279 36916 30006 29698 48457 44919 64532 32137 35290 39049 44581 32466 37882 37065 22391 26389 30239 36061 45370 43266 28752 18183 40049 20191 37606 47590 9723 43804 52536 22537 31582 10886 1848.5000000000 157 10886 48 48 1848.2200000000 1848.9300000000 0.7100000000 362 2193 30.0000000000 1 1 1848.5000000000 100.0000000000 48 100 1056.9791666666 False False 1550 3766 1706 521 514 621 400 828 442 1332 571 247 923 1086 982 832 6985 1365 590 773 1724 707 701 842 584 506 948 1242 193 1552 507 1439 1677 553 649 768 649 484 1483 684 942 914 446 1156 565 873 1115 798 76037b46-b962-4873-a9ff-3ff75f8fc503 NA A187005 101 True False False 1 10887 1854.7000000000 157 10887 48 48 1854.2900000000 1855.1000000000 0.8100000000 365 2295 0.6666666666 3 24 1854.6800000000 1264.1087643767 48 100 3271.2291666666 False False 3551 8014 3625 3327 3314 3055 3451 4128 2125 1941 4347 3169 3871 2844 2261 4642 2717 4651 3837 1609 2133 4568 3002 3709 3314 3369 3191 3862 2884 3282 3748 3696 1889 3359 2763 3786 2809 3492 1806 3798 1298 3708 3981 3312 3056 2960 1689 2076 10888 1858.4700000000 157 10888 43 41 1857.9300000000 1859.2100000000 1.2800000000 365 8484 1.0000000000 1 1 1858.4700000000 100.0000000000 41 100 196.3414634146 False False 117 277 165 119 90 111 96 66 390 102 259 227 102 471 72 526 93 356 164 112 109 241 182 298 275 130 103 264 62 232 215 261 162 202 209 243 116 81 414 145 191 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate c73d2116-b784-42e4-bfbe-ca62456b8adf Dehydroascorbic acid (2MEOX) BP A188008 101 True False False 1 10889 1866.2500000000 157 10889 52 52 1865.7500000000 1866.8000000000 1.0500000000 370 3839 0.7142857142 2 7 1866.2200000000 1583.8524431116 52 100 3662.2115384615 False False 2847 5082 5028 2553 3535 5793 3793 68 4506 502 1534 4374 5461 3761 4456 3593 5295 3434 164 4501 4772 3393 4351 4378 5076 3791 8297 2803 3211 4271 4794 2623 3316 3702 1546 4398 4195 3369 4482 4805 4153 2776 3174 456 2001 3091 3721 566 5917 5953 4374 2400 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 10890 1874.6600000000 157 10890 53 51 1874.1900000000 1875.1300000000 0.9400000000 372 733 0.8484848484 7 33 1874.6900000000 2925.9667504910 51 100 7824.2156862745 False False 11442 25224 10685 4551 4367 5267 4186 6231 2733 7895 5252 3678 6968 6456 7468 6212 75 41378 23637 5137 4985 10178 5577 5286 10386 4833 5065 6794 21628 3432 10542 4943 10416 11297 4695 5599 6277 5025 4500 8933 6330 151 5906 88 7000 3953 10823 5156 6856 7859 5680 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 0a2b3536-2245-4c0e-bdbc-495766eeec67 Glucose (1MEOX) (5TMS) BP A191001 101 C22H55NO6Si5 True False False 1 10891 1895.4700000000 157 10891 48 48 1895.1700000000 1895.8300000000 0.6600000000 380 577 0.6153846153 8 13 1895.5100000000 332.6407375399 48 100 1184.0208333333 False False 1911 3755 1561 625 497 850 558 943 395 843 782 530 972 834 1120 891 6268 3325 735 781 1324 808 721 1226 590 712 807 3185 452 1396 643 1696 1692 662 715 859 682 662 1310 814 837 945 535 1872 703 870 1201 738 10892 1900.6500000000 157 10892 55 54 1899.8700000000 1900.8900000000 1.0200000000 382 7505 1.0000000000 1 3 1900.6500000000 412.7648856333 54 100 1306.6296296296 False False 728 2844 841 1702 1557 1307 1541 97 1382 137 993 1463 79 795 165 923 1160 2304 970 1617 903 1014 1314 895 1342 1562 2648 1868 1345 1621 1921 1230 2249 1864 1613 654 928 1308 2502 1699 2174 965 612 2370 98 634 93 2291 1810 475 866 2637 713 1735 10893 1907.3200000000 157 10893 50 48 1906.8700000000 1908.0000000000 1.1300000000 385 11667 0.6666666666 2 3 1906.8800000000 254.6705801296 48 100 595.5833333333 False False 927 2076 1291 521 442 427 499 629 376 319 611 466 568 495 385 669 1813 759 629 468 353 611 456 531 495 597 394 687 421 681 541 1122 453 544 403 521 389 542 304 524 234 482 512 779 496 428 331 387 10894 1914.3400000000 157 10894 53 51 1913.4400000000 1915.2300000000 1.7900000000 386 2270 0.8000000000 1 5 1914.4900000000 1857.8312784636 51 100 807.2156862745 False False 2586 382 230 717 729 227 4776 472 796 220 229 2189 947 1248 478 692 304 290 2750 258 241 119 597 289 537 2885 555 188 973 449 1919 327 2839 356 378 217 814 410 653 165 338 253 202 232 782 362 535 1062 1183 148 640 10895 1919.8400000000 157 10895 30 28 1919.0700000000 1920.4000000000 1.3300000000 389 9198 1.0000000000 1 1 1919.8400000000 100.0000000000 28 100 89.3214285714 False False 78 96 89 95 93 102 90 93 90 156 130 90 69 81 74 67 62 100 71 117 93 84 67 87 87 75 86 79 10896 1924.1800000000 157 10896 10 10 1923.8000000000 1924.6100000000 0.8100000000 390 7908 1.0000000000 1 1 1924.1800000000 100.0000000000 10 100 70.5000000000 False False 69 68 67 59 92 73 60 93 67 57 10897 1929.1400000000 157 10897 72 42 1928.1700000000 1930.4400000000 2.2700000000 391 6515 1.0000000000 1 1 1929.1400000000 100.0000000000 42 100 85.5238095238 False False 85 57 69 82 82 91 110 76 58 76 100 109 103 94 84 89 135 83 71 121 95 87 59 89 71 100 79 54 89 77 83 77 96 60 82 82 74 70 101 76 114 102 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 10898 1939.9400000000 157 10898 48 48 1939.2500000000 1940.4600000000 1.2100000000 397 1378 0.7956204379 24 137 1939.9200000000 3979.9542157773 48 100 20049.8125000000 False False 24405 34065 18860 15777 19398 18680 26745 28647 10464 6673 22346 19864 27581 14399 6172 35988 18072 33118 32979 37553 6456 34516 11366 21968 24751 31513 12366 33036 15236 21284 15678 21932 5822 13085 16725 26790 14990 28826 5610 31872 4644 18433 20661 19066 21442 12043 4198 16296 86853840-8490-4c46-9a98-0493810bcbc2 Gulonic acid Acid (Hexonic) M000598 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m1/s1 C00817 gulonate ffcc7b49-5d41-4f7b-aba3-0844d450ca1a Gulonic acid (6TMS) A196001 101 C24H60O7Si6 True False False 1 10899 1946.0600000000 157 10899 48 48 1945.7000000000 1946.6000000000 0.9000000000 399 396 0.3061224489 7 49 1946.0100000000 6754.6412058667 48 100 2603.5625000000 False False 9980 22687 5581 1165 983 1126 2250 2683 831 783 1955 1807 1745 719 861 865 8537 1268 918 194 981 2861 819 3583 950 1783 854 2717 1122 7508 1248 8277 873 767 967 2185 1077 2041 796 824 545 1791 1225 8225 1419 927 716 952 21a1eeae-3136-41ae-8369-62e1962923d6 D196430 A196027 101 True False False 1 10900 1961.9100000000 157 10900 51 37 1960.8300000000 1962.7600000000 1.9300000000 403 4821 0.2352941176 3 17 1961.9100000000 205.1079891506 37 100 118.8378378378 False False 184 321 339 60 56 103 108 202 68 143 77 120 86 71 243 156 123 59 103 161 57 124 101 78 86 119 99 111 63 87 116 118 90 62 117 105 81 ef258448-bb27-433e-84f8-8891061b9358 Galactonic acid Acid (Hexonic) M000596 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1 576-36-3 ChEBI:16534 C00880 galactonate fd9fb30f-5f8d-486c-815c-90749331bb20 Galactonic acid (6TMS) A199002 101 C24H60O7Si6 True False False 1 10901 1977.1600000000 157 10901 48 48 1976.9000000000 1977.5300000000 0.6300000000 407 128 0.8800000000 11 50 1977.1600000000 909.3804799238 48 100 1964.3333333333 False False 1568 2954 1923 1937 2012 2071 1948 2031 1674 2268 2346 1936 2143 1926 2206 2647 1742 2234 1934 1024 2403 2291 2346 2257 1719 1725 2247 2309 1973 1622 1647 1299 2025 1778 1971 1912 1915 1613 2062 2189 1459 2035 2120 1561 1820 2126 1836 1504 10902 1986.7200000000 157 10902 44 44 1986.2900000000 1987.0900000000 0.8000000000 411 694 3.0000000000 1 4 1986.7300000000 132.0809458153 44 100 303.5909090909 False False 355 704 334 260 241 273 353 369 122 300 234 396 187 73 507 357 547 462 644 60 511 73 325 328 447 202 489 214 309 274 349 129 192 341 176 289 67 408 245 276 306 281 136 213 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 10903 1997.2600000000 157 10903 48 48 1996.6500000000 1998.0200000000 1.3700000000 413 453 0.8606557377 64 122 1997.3900000000 394.7083910851 48 100 1764.5625000000 False False 2762 6014 3858 1213 1434 1430 1980 1971 672 1384 2319 1689 1500 1257 1403 1918 3462 1889 1701 500 1612 2810 1442 2244 1217 1676 1471 2330 1605 1830 1395 1599 1484 1091 1256 1460 1213 1397 1506 1936 797 1405 1977 2415 1647 1352 1137 1039 10904 2006.0700000000 157 10904 69 45 2004.8000000000 2007.1200000000 2.3200000000 415 7153 1.0000000000 1 1 2006.0700000000 100.0000000000 45 100 128.3777777777 False False 194 462 217 117 97 123 90 160 122 105 78 129 74 105 193 200 167 160 75 100 219 78 133 110 98 101 135 94 155 123 120 76 112 111 98 115 89 137 117 163 102 92 80 78 73 10905 2044.3100000000 157 10905 71 52 2043.0500000000 2045.1200000000 2.0700000000 429 5729 1.0000000000 1 1 2044.3100000000 100.0000000000 52 100 105.0769230769 False False 54 66 110 106 82 84 109 113 125 122 145 103 87 86 77 89 99 74 84 63 97 200 132 101 273 74 123 108 123 85 112 90 125 84 94 90 103 94 116 110 102 81 101 124 66 115 108 110 94 94 138 119 10906 2053.9400000000 157 10906 46 35 2052.9600000000 2054.6600000000 1.7000000000 431 15117 1.0000000000 1 1 2053.9400000000 100.0000000000 35 100 86.9714285714 False False 95 101 75 89 91 62 55 115 75 70 58 62 97 86 132 70 59 72 97 100 62 89 95 82 145 79 93 59 114 89 81 93 141 79 82 10907 2061.3900000000 157 10907 12 9 2060.6500000000 2061.5400000000 0.8900000000 435 3245 2.0000000000 1 1 2061.3900000000 100.0000000000 9 100 83.2222222222 False False 74 86 89 106 65 60 93 91 85 10908 2065.3400000000 157 10908 44 36 2064.5600000000 2066.1100000000 1.5500000000 437 12814 1.0000000000 1 1 2065.3400000000 100.0000000000 36 100 96.6944444444 False False 187 97 155 82 77 83 80 75 123 93 75 197 60 189 86 92 128 65 93 81 78 89 76 58 66 77 77 132 81 133 122 69 59 77 99 70 10909 2070.8500000000 157 10909 48 48 2070.4500000000 2071.0500000000 0.6000000000 438 2804 0.8369565217 27 92 2070.8100000000 655.4539089683 48 100 1485.6666666666 False False 1258 2626 1490 1491 1563 1388 1693 1483 1146 1421 1549 1374 1786 1535 1059 2069 1501 1704 1624 2036 1045 1822 1598 2023 1288 1660 1592 1827 1557 1013 1426 1356 905 1389 1412 1476 1408 1424 1031 2051 783 1426 1522 1268 1456 1368 1023 1367 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 10910 2078.5400000000 157 10910 47 47 2077.9100000000 2078.8500000000 0.9400000000 441 3994 0.8066298342 31 181 2078.5000000000 3719.8425969006 47 100 13777.0000000000 False False 7938 16626 7608 13610 13900 13631 17471 15564 12998 12230 13168 15392 17461 15572 10384 19084 7093 17795 17989 18783 11519 18039 13416 16110 18918 16363 14580 13293 9877 13744 7017 10726 12315 16088 16098 15162 14608 10399 18858 8073 14994 13349 7305 13857 13823 9269 15422 12d39077-7a6c-4ba8-9ebb-cfff87cd9770 NA211001 A211001 101 True False False 1 10911 2090.0000000000 157 10911 48 48 2089.7500000000 2090.2100000000 0.4600000000 445 858 0.8275862068 6 29 2090.0000000000 7143.3412157219 48 100 4311.5625000000 False False 5429 11942 6092 3589 3417 3828 4099 4679 2041 4000 4588 3854 4355 3794 3716 4830 7344 4669 4659 3151 4187 4849 4047 5108 3808 4127 3734 5081 3588 5213 3846 5397 3796 3282 3971 4219 3757 3782 3878 4884 2730 4196 4178 2591 3884 4044 3295 3407 10912 2105.4700000000 157 10912 51 47 2105.0300000000 2105.8400000000 0.8100000000 449 4284 2.0000000000 1 1 2105.4700000000 100.0000000000 47 100 219.1489361702 False False 216 376 188 202 177 191 234 260 244 193 263 249 216 214 335 241 270 289 166 226 253 204 248 204 268 204 285 194 253 217 206 222 199 231 177 204 221 205 238 107 221 206 78 133 238 186 148 2395861c-e5f9-4278-abed-474743154c45 NA213001 A213001 101 True False False 1 10913 2112.4500000000 157 10913 48 48 2112.1300000000 2112.8500000000 0.7200000000 450 4297 0.8571428571 6 7 2112.4900000000 102.4758658148 48 100 373.0416666666 False False 384 803 291 343 299 309 333 281 223 439 343 303 383 409 437 358 506 543 341 210 497 306 343 578 320 319 323 507 234 436 367 423 424 251 409 309 359 232 489 448 428 388 312 326 253 386 368 333 0aeccb48-4fb5-4c79-8e80-2bfdc2703b65 NA A214003 101 True False False 1 10914 2118.8500000000 157 10914 49 48 2118.4400000000 2119.2500000000 0.8100000000 452 1798 0.6250000000 6 8 2118.8500000000 176.6903954489 48 100 404.0833333333 False False 438 1037 280 334 311 317 322 293 223 523 365 288 349 460 443 342 579 566 374 200 529 343 378 643 362 304 356 607 283 462 410 510 541 278 416 313 403 239 627 481 399 416 303 332 274 375 408 360 10915 2130.2100000000 157 10915 48 48 2129.9200000000 2130.5600000000 0.6400000000 456 2650 0.8958333333 24 48 2130.2300000000 269.2890652347 48 100 733.4375000000 False False 818 769 823 700 661 759 736 804 704 770 801 793 829 701 686 762 853 743 767 821 699 865 783 780 648 712 768 812 747 616 719 709 628 638 718 743 746 748 689 822 512 751 699 590 754 703 642 664 10916 2136.7300000000 157 10916 48 48 2136.1800000000 2137.3200000000 1.1400000000 457 1624 0.9180327868 14 61 2136.8000000000 715.1635675696 48 100 33620.1875000000 False False 36069 22085 34457 35660 34058 37865 34492 34834 32839 33953 34751 37024 32897 35406 36640 30064 31710 34370 30677 27598 35116 32843 34064 31578 35677 31817 32362 32572 33596 32790 36443 36339 33468 35516 37043 35040 36550 34859 35779 29526 25266 33261 32829 32670 35994 34916 34261 34145 10917 2151.3900000000 157 10917 74 48 2150.2600000000 2152.6100000000 2.3500000000 462 10935 1.0000000000 1 1 2151.3900000000 100.0000000000 48 100 155.8958333333 False False 107 300 197 169 122 139 185 168 97 133 135 166 174 156 116 224 173 206 101 241 121 240 184 244 174 152 161 205 128 141 114 187 104 135 187 156 145 135 76 200 79 131 156 103 148 155 106 107 10918 2174.1200000000 157 10918 56 39 2173.0200000000 2174.7800000000 1.7600000000 467 8356 1.0000000000 1 1 2174.1200000000 100.0000000000 39 100 84.4871794871 False False 83 115 70 82 84 71 88 82 70 98 103 75 88 82 104 99 72 92 87 65 83 75 95 74 108 99 92 76 69 82 90 59 100 85 93 96 85 60 64 10919 2199.9300000000 157 10919 66 55 2199.2600000000 2200.8000000000 1.5400000000 475 7043 1.0000000000 1 1 2199.9300000000 100.0000000000 55 100 156.6181818181 False False 140 165 185 193 163 169 153 96 184 121 116 138 99 150 112 136 138 147 156 183 139 142 184 157 189 169 192 194 194 137 91 171 180 174 135 179 178 161 185 164 188 188 169 158 133 141 123 117 156 170 184 179 178 169 102 10920 2216.4300000000 157 10920 58 49 2215.4600000000 2217.1500000000 1.6900000000 477 1361 1.6666666666 2 3 2216.4300000000 103.0954733932 49 100 185.1632653061 False False 169 294 163 169 165 175 220 171 166 205 215 232 226 176 162 264 229 220 198 239 126 269 227 267 182 211 170 209 171 117 187 158 152 151 154 185 180 186 130 242 90 72 182 162 138 183 189 139 186 10921 2223.1400000000 157 10921 55 41 2222.4100000000 2224.0200000000 1.6100000000 478 14972 1.0000000000 1 1 2223.1400000000 100.0000000000 41 100 91.9756097560 False False 148 94 107 91 112 122 87 67 69 100 63 93 69 78 100 64 102 109 128 92 89 103 104 116 88 121 80 60 85 85 79 82 76 83 94 107 74 89 107 84 70 10922 2243.2100000000 157 10922 47 47 2242.6000000000 2243.6600000000 1.0600000000 483 3364 14.0000000000 1 1 2243.2100000000 100.0000000000 47 100 653.3617021276 False False 658 837 536 628 615 703 815 522 846 705 591 521 564 755 928 926 733 828 906 694 1071 703 600 454 805 596 612 645 571 508 552 464 658 558 600 485 696 634 844 437 385 549 547 689 594 629 511 10923 2248.0400000000 157 10923 45 45 2247.4100000000 2248.8500000000 1.4400000000 485 12681 1.0000000000 1 1 2248.0400000000 100.0000000000 45 100 231.5777777777 False False 177 340 330 209 175 227 169 275 184 228 101 400 243 137 192 104 128 92 291 399 375 190 71 320 173 199 108 340 195 407 160 311 267 440 164 219 227 140 511 308 73 163 401 105 153 10924 2255.6200000000 157 10924 57 48 2254.8100000000 2256.3600000000 1.5500000000 488 9587 1.0000000000 2 2 2255.5400000000 100.0000000000 48 100 173.1041666666 False False 202 374 222 137 168 158 179 208 80 191 171 138 144 174 206 175 207 186 191 123 177 182 168 216 126 163 173 195 159 170 167 164 139 176 180 164 181 175 209 195 131 142 187 88 181 161 165 141 10925 2263.0400000000 157 10925 42 38 2261.9900000000 2263.8700000000 1.8800000000 490 10218 1.0000000000 1 1 2263.0400000000 100.0000000000 38 100 90.4736842105 False False 105 113 77 78 64 85 185 68 89 69 117 70 60 110 128 112 82 110 90 80 153 58 88 93 106 84 74 135 59 76 77 79 93 84 72 74 54 87 10926 2278.0400000000 157 10926 48 48 2277.5000000000 2278.3400000000 0.8400000000 492 1534 75.0000000000 1 1 2278.0400000000 100.0000000000 48 100 21385.3333333333 False False 19128 19221 21932 21934 21542 20404 23628 23495 21398 21719 23321 22470 23526 22458 20445 20707 23677 21937 22540 20115 20661 23332 23074 22321 19570 23371 23133 22776 22301 17571 22401 19957 19473 22782 21116 23188 21855 22070 19551 22383 15122 21066 21849 17691 20987 21801 19070 20427 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 10927 2283.8200000000 157 10927 48 48 2283.1700000000 2284.6000000000 1.4300000000 493 2494 0.6338028169 27 71 2283.7700000000 606.3922416720 48 100 1836.8125000000 False False 1436 2738 1543 1847 1843 1814 2201 1789 1570 1786 1891 1826 1869 1649 1512 2621 1925 2228 2048 2649 1521 2235 1747 2491 1653 1721 1932 2049 1781 1086 1927 1566 1570 1873 1527 2074 2058 1572 1451 2333 996 2076 1779 1240 1955 1947 1623 1599 10928 2293.6800000000 157 10928 52 48 2293.1500000000 2294.2400000000 1.0900000000 499 3883 2.0000000000 1 1 2293.6800000000 100.0000000000 48 100 219.6875000000 False False 175 386 200 264 219 227 294 96 179 205 250 277 193 239 107 342 208 300 251 359 132 266 235 253 204 284 197 266 209 148 184 100 163 183 219 240 253 239 140 309 133 189 241 177 237 198 150 225 10929 2300.8600000000 157 10929 54 46 2299.7200000000 2301.6700000000 1.9500000000 500 14377 1.0000000000 1 1 2300.8600000000 100.0000000000 46 100 181.4782608695 False False 70 276 98 201 149 180 179 153 77 286 205 103 111 254 313 233 160 170 94 244 192 235 142 103 118 194 138 238 124 186 224 252 261 133 170 158 388 249 87 153 181 87 141 223 255 160 10930 2320.1400000000 157 10930 32 26 2318.9500000000 2320.7300000000 1.7800000000 504 13216 1.0000000000 1 1 2320.1400000000 100.0000000000 26 100 88.6923076923 False False 111 70 89 97 98 110 68 59 92 104 88 81 106 91 119 78 57 77 57 94 101 122 74 105 74 84 cdf15815-3903-4fe0-9548-093eea1d517f NA A234001 101 True False False 1 10931 2326.4800000000 157 10931 53 47 2325.6100000000 2327.1000000000 1.4900000000 505 0 0.6296296296 25 27 2326.4900000000 455.1698558750 47 100 384.7446808510 False False 546 374 159 186 428 182 91 1183 807 422 82 286 1374 169 714 571 197 208 999 111 194 233 305 336 277 989 247 519 81 503 283 1134 174 211 197 71 217 190 92 123 348 520 172 359 1002 148 69 10932 2342.5000000000 157 10932 58 46 2341.2100000000 2343.3000000000 2.0900000000 512 10838 1.0000000000 1 1 2342.5000000000 100.0000000000 46 100 108.4347826086 False False 89 190 66 142 133 81 128 92 104 127 151 96 118 144 71 136 80 87 146 144 84 128 132 113 108 148 83 119 140 90 86 92 66 143 66 122 82 122 110 70 126 116 76 72 101 68 10933 2351.7700000000 157 10933 48 48 2351.3000000000 2352.2500000000 0.9500000000 514 3670 5.5000000000 2 2 2351.7600000000 100.0000000000 48 100 564.5000000000 False False 934 1785 1383 429 544 426 464 542 472 363 587 395 494 464 287 548 1393 479 516 617 538 769 487 762 427 549 427 593 365 761 453 792 460 387 285 358 501 371 480 496 307 601 412 741 350 528 373 401 10934 2384.3600000000 157 10934 35 30 2383.9200000000 2385.4700000000 1.5500000000 522 6989 1.0000000000 1 1 2384.3600000000 100.0000000000 30 100 110.3666666666 False False 218 378 87 80 122 94 115 73 95 104 145 117 149 69 83 113 89 76 94 108 75 78 87 70 128 83 128 97 67 89 10935 2392.1800000000 157 10935 42 36 2391.4000000000 2392.9400000000 1.5400000000 523 5452 1.0000000000 1 1 2392.1800000000 100.0000000000 36 100 93.5277777777 False False 199 359 164 58 72 69 76 92 83 68 75 127 69 68 92 65 76 76 60 85 56 117 59 172 57 58 58 78 75 52 75 75 81 186 71 64 416519bb-55ee-4191-9e7b-504a4dcb663f NA A243002 101 True False False 1 10936 2401.0400000000 157 10936 54 48 2400.3600000000 2401.8200000000 1.4600000000 525 3529 0.0909090909 12 33 2400.8900000000 349.0166715609 48 100 191.2708333333 False False 167 404 217 144 127 150 193 213 108 134 230 169 171 159 132 303 210 392 271 289 158 302 138 251 193 212 165 324 185 220 155 194 139 194 182 178 154 216 118 233 98 179 209 143 164 106 100 88 10937 2434.3800000000 157 10937 33 28 2433.3200000000 2435.4300000000 2.1100000000 534 4126 0.4285714285 6 7 2434.3700000000 107.7703788939 28 100 75.0714285714 False False 60 193 78 70 76 66 80 67 68 83 69 71 70 68 68 64 73 53 68 56 61 95 55 66 122 58 74 70 10938 2470.4000000000 157 10938 36 27 2469.4500000000 2471.4100000000 1.9600000000 543 12632 1.0000000000 1 1 2470.4000000000 100.0000000000 27 100 78.2962962962 False False 97 83 70 63 64 64 76 92 57 78 87 67 77 91 75 70 96 98 99 59 86 80 81 81 75 69 79 10939 2548.1800000000 157 10939 21 18 2547.8300000000 2549.4000000000 1.5700000000 555 11396 1.0000000000 1 1 2548.1800000000 100.0000000000 18 100 75.3333333333 False False 67 75 79 72 68 59 87 89 86 85 83 66 64 85 66 66 77 82 10940 2564.8900000000 157 10940 27 21 2564.0200000000 2566.2800000000 2.2600000000 559 10159 1.0000000000 1 1 2564.8900000000 100.0000000000 21 100 77.7619047619 False False 64 104 89 60 69 67 81 95 66 60 58 76 57 62 75 54 71 83 73 187 82 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 10941 2616.6200000000 157 10941 48 48 2615.9800000000 2617.0900000000 1.1100000000 569 1103 0.9310344827 11 87 2616.6300000000 5368.6406683447 48 100 38888.7708333333 False False 41954 38701 41203 34435 39970 37208 35873 55 38224 44091 46172 34675 39852 38056 39894 51403 37816 40581 37929 37815 39469 45609 38838 43393 37003 35411 36848 40021 38903 43210 39618 38553 42671 46720 39726 35177 37967 37227 37218 44843 35929 34752 37525 41255 40821 38431 46170 37446 10942 2619.6400000000 157 10942 12 12 2619.0800000000 2620.2900000000 1.2100000000 569 1128 0.4761904761 9 21 2619.6400000000 764.1893799809 12 100 22113.2500000000 False False 11792 34870 17797 42540 18848 14213 37135 8745 13126 17102 12462 36729 10943 2621.6300000000 157 10943 17 17 2621.3400000000 2622.4800000000 1.1400000000 569 1180 5.5000000000 1 2 2621.6300000000 629.9290774954 17 100 28292.4705882353 False False 16644 30855 31149 30456 33427 30326 31620 34904 35386 32802 5508 32059 29471 31128 23877 21770 29590 10944 2648.9600000000 157 10944 14 13 2647.9500000000 2649.8400000000 1.8900000000 578 14312 1.0000000000 1 1 2648.9600000000 100.0000000000 13 100 69.5384615384 False False 54 71 57 69 59 60 103 66 66 88 67 81 63 0395cf9d-b000-48f1-b131-2a0fa4bbdfb7 NA A269002 101 True False False 1 10945 2657.3000000000 157 10945 49 49 2656.7000000000 2657.6100000000 0.9100000000 580 3408 0.8064516129 17 31 2657.2200000000 996.3692157612 49 100 508.6938775510 False False 573 859 513 294 522 600 589 539 342 397 559 545 485 376 596 477 810 644 547 730 508 554 435 531 423 594 462 566 355 602 711 563 515 341 364 612 353 569 343 596 122 120 495 504 532 868 444 488 359 10946 2684.5400000000 157 10946 60 45 2683.5500000000 2685.3700000000 1.8200000000 588 12186 1.0000000000 1 1 2684.5400000000 100.0000000000 45 100 138.9777777777 False False 173 196 123 92 178 189 165 132 122 96 159 98 171 105 179 124 201 173 131 204 92 160 173 122 157 137 150 90 143 145 156 133 100 83 152 80 121 110 165 114 100 197 130 122 111 10947 2692.0200000000 157 10947 15 10 2691.5200000000 2692.8300000000 1.3100000000 590 3716 0.2000000000 9 15 2691.8000000000 118.7860883732 10 100 95.2000000000 False False 76 220 110 86 84 69 86 86 63 72 10948 2697.8600000000 157 10948 46 30 2697.0500000000 2698.9600000000 1.9100000000 593 8395 1.0000000000 1 2 2697.8600000000 103.9852501457 30 100 89.1333333333 False False 88 71 132 86 78 61 87 114 121 103 82 143 83 67 82 66 139 80 92 92 79 77 92 111 60 71 92 75 94 56 10949 2713.0500000000 157 10949 10 8 2712.2300000000 2713.4600000000 1.2300000000 597 4598 0.4000000000 2 10 2713.1800000000 100.7165430768 8 100 153.0000000000 False False 122 270 104 256 69 124 222 57 695ee371-8df9-4915-942e-8b5ea4c7cf09 Trehalose, alpha,alpha'- Sugar (Disaccharide) M000671 101 D-, alpha-, D- alpha'- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 99-20-7 ChEBI:16551 C01083 trehalose 1a695ffd-3a06-4b79-a4c1-a600d9563358 Trehalose, alpha,alpha'-, D- (8TMS) A274002 101 C36H86O11Si8 True False False 1 10950 2719.9000000000 157 10950 48 48 2719.4800000000 2720.4700000000 0.9900000000 598 964 0.8709677419 20 31 2719.8500000000 194.9387131166 48 100 601.2291666666 False False 401 883 342 608 662 668 740 799 603 553 734 568 685 609 428 832 426 692 691 775 500 640 704 712 642 602 599 627 545 528 538 381 463 466 644 638 648 610 434 832 332 685 625 348 695 618 449 655 10951 2731.3900000000 157 10951 53 48 2730.9800000000 2732.2200000000 1.2400000000 600 2465 0.3333333333 4 15 2731.2500000000 493.5490369792 48 100 300.2500000000 False False 327 619 358 293 314 224 355 451 181 144 380 255 415 239 168 480 377 477 482 384 184 467 208 276 318 293 191 301 259 360 283 386 117 271 195 360 269 364 96 353 73 285 409 299 310 236 100 226 10952 2772.9400000000 157 10952 27 19 2771.9600000000 2774.3700000000 2.4100000000 613 13899 1.0000000000 1 1 2772.9400000000 100.0000000000 19 100 71.2105263157 False False 66 83 77 58 71 85 92 76 53 87 72 89 76 67 53 56 64 61 67 10953 2780.4600000000 157 10953 11 8 2779.9100000000 2781.2500000000 1.3400000000 614 6875 1.0000000000 3 3 2780.7200000000 100.0000000000 8 100 86.6250000000 False False 69 134 86 61 76 118 70 79 92539660-12ad-4c0d-9dea-43d836c92998 NA A279007 101 True False False 1 10954 2798.7500000000 157 10954 55 55 2798.2100000000 2799.2000000000 0.9900000000 617 425 0.7857142857 21 28 2798.7500000000 269.3417276432 55 100 2021.0000000000 False False 1879 1093 2260 2106 1773 1854 1686 462 2484 2863 1631 2062 902 3312 324 2384 3383 1065 4184 1016 1906 2885 1902 1893 2524 2330 2726 2077 3472 1427 896 2310 2999 1698 731 3202 2328 2755 1660 1284 2242 2446 2657 1899 1655 2399 1811 332 1725 1815 609 3180 3204 2608 845 10955 2817.3500000000 157 10955 39 32 2816.1600000000 2818.1700000000 2.0100000000 620 3286 0.1666666666 2 18 2817.4400000000 266.0752641063 32 100 140.7187500000 False False 172 99 67 126 295 264 99 107 109 74 225 211 194 56 88 203 99 79 278 92 136 132 89 273 81 127 82 64 180 59 101 242 10956 2826.0500000000 157 10956 25 20 2825.1700000000 2827.0300000000 1.8600000000 625 5611 0.2000000000 10 10 2826.1500000000 108.6477969686 20 100 73.6500000000 False False 61 76 122 70 93 119 52 68 51 82 62 76 61 55 54 76 99 64 63 69 10957 2882.8800000000 157 10957 27 24 2882.1100000000 2883.8300000000 1.7200000000 641 5109 0.4000000000 1 5 2882.8600000000 108.9181121373 24 100 87.7500000000 False False 59 113 105 109 97 91 74 92 94 106 130 68 134 67 67 68 59 60 87 108 80 81 92 65 10958 2903.5000000000 157 10958 41 33 2902.5300000000 2904.6500000000 2.1200000000 644 5768 1.0000000000 2 2 2903.7700000000 100.0000000000 33 100 88.2424242424 False False 79 99 106 68 88 55 115 62 109 58 52 102 118 125 75 144 72 106 80 117 79 105 80 94 107 66 91 72 63 96 73 54 102 10959 2960.0900000000 157 10959 42 33 2958.9200000000 2961.0500000000 2.1300000000 654 12544 1.0000000000 1 2 2960.1400000000 112.4678192486 33 100 79.4242424242 False False 61 123 77 75 64 76 72 98 79 78 72 92 64 98 128 103 74 75 80 66 53 59 81 74 91 84 80 84 80 54 82 61 83 10960 3071.8300000000 157 10960 49 47 3071.3300000000 3072.6200000000 1.2900000000 670 2122 2.3333333333 1 3 3071.9600000000 133.5119812882 47 100 310.8085106382 False False 383 741 534 253 161 383 263 389 204 245 344 269 311 239 374 267 545 412 243 363 237 323 235 527 202 170 328 274 162 324 295 359 264 352 245 306 344 399 255 215 188 239 196 383 411 282 170 720eea6c-2455-46e5-9cfa-a6800c4e0d6f Raffinose Sugar (Trisaccharide) M000049 101 D- C18H32O16 InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 512-69-6 ChEBI:16634 C00492 raffinose 176f3289-5e77-4e1b-8695-fa71478f18f9 Raffinose (11TMS) A337002 101 C51H120O16Si11 True False False 1 10961 3323.6800000000 157 10961 48 48 3323.1000000000 3324.6700000000 1.5700000000 754 2904 0.6818181818 16 22 3323.7400000000 179.1452091402 48 100 677.3125000000 False False 736 947 1008 598 475 768 649 1234 404 444 639 545 890 459 1123 583 920 929 705 1330 467 807 411 784 398 562 684 571 417 457 659 671 594 799 445 861 757 1369 476 550 91 477 414 396 1155 698 857 298 10962 956.1100000000 158 10962 55 55 955.8500000000 956.8200000000 0.9700000000 1 7840 1.0000000000 2 2 956.1100000000 100.0000000000 55 100 537.2545454545 False False 561 570 521 601 648 469 385 432 570 596 615 544 488 617 547 584 390 606 578 223 549 599 615 639 649 461 638 514 587 763 530 535 674 580 669 549 516 314 535 546 564 580 588 538 550 556 482 392 301 380 621 632 484 445 429 10963 959.7400000000 158 10963 20 20 959.4900000000 960.1700000000 0.6800000000 3 6543 0.7500000000 4 4 959.7300000000 100.0000000000 20 100 139.1000000000 False False 160 310 629 58 58 61 51 426 77 51 73 75 122 167 68 69 65 59 138 65 10964 963.1600000000 158 10964 67 55 962.6800000000 963.8800000000 1.2000000000 6 6693 1.0000000000 1 1 963.1600000000 100.0000000000 55 100 103.4363636363 False False 111 69 75 110 100 101 64 114 93 117 140 108 121 109 109 115 89 96 118 77 119 91 94 116 97 99 128 106 105 119 80 121 123 107 79 125 107 108 85 132 143 111 126 137 80 140 91 87 85 68 85 93 85 95 86 10965 999.7200000000 158 10965 61 55 998.9600000000 1000.5800000000 1.6200000000 17 4655 0.3333333333 3 6 999.5200000000 226.7778553005 55 100 140.5272727272 False False 126 115 122 106 122 163 103 320 98 320 145 68 269 141 331 109 107 109 77 67 387 124 102 102 111 84 106 98 112 116 135 114 147 131 114 166 142 85 83 124 100 123 137 90 108 316 110 264 64 83 307 164 123 57 82 10966 1006.1600000000 158 10966 10 7 1005.6600000000 1006.5300000000 0.8700000000 20 14400 1.0000000000 1 1 1006.1600000000 100.0000000000 7 100 75.7142857142 False False 75 73 62 110 59 82 69 10967 1040.1800000000 158 10967 27 19 1039.6500000000 1040.6800000000 1.0300000000 32 13082 1.0000000000 1 1 1040.1800000000 100.0000000000 19 100 85.9473684210 False False 92 56 68 79 69 136 108 75 117 57 130 76 95 85 90 74 80 77 69 10968 1049.7500000000 158 10968 27 19 1048.5400000000 1050.4000000000 1.8600000000 36 11742 1.0000000000 1 1 1049.7500000000 100.0000000000 19 100 83.2105263157 False False 102 85 89 91 104 53 98 123 99 114 57 81 58 56 63 97 78 71 62 10969 1085.0500000000 158 10969 29 26 1084.4600000000 1085.9200000000 1.4600000000 48 10374 1.0000000000 1 1 1085.0500000000 100.0000000000 26 100 74.3076923076 False False 74 80 73 76 56 51 70 67 71 73 208 54 62 74 67 72 82 100 71 57 71 62 55 57 66 83 10970 1104.1600000000 158 10970 20 17 1103.9000000000 1104.7400000000 0.8400000000 56 4480 0.8000000000 2 5 1104.1800000000 161.0937693653 17 100 144.1764705882 False False 58 299 114 97 54 240 319 221 127 102 79 110 88 249 102 118 74 10971 1119.2200000000 158 10971 44 29 1117.7500000000 1120.4600000000 2.7100000000 63 8890 1.0000000000 1 1 1119.2200000000 100.0000000000 29 100 73.9655172413 False False 53 57 98 72 99 79 60 73 61 59 80 79 69 72 55 98 77 67 74 80 81 63 74 61 82 89 65 81 87 10972 1127.8900000000 158 10972 55 55 1127.5100000000 1128.3200000000 0.8100000000 69 7459 1.0000000000 1 1 1127.8900000000 100.0000000000 55 100 813.9090909090 False False 904 876 1398 782 579 1092 1146 470 844 622 983 510 435 941 817 747 1242 605 451 1030 938 975 754 734 954 538 909 728 781 682 920 638 719 725 786 1197 1544 1240 735 635 879 818 842 427 740 713 463 631 962 972 794 871 614 452 981 10973 1131.6000000000 158 10973 55 54 1130.8400000000 1132.5800000000 1.7400000000 70 1871 2.0000000000 1 1 1131.6000000000 100.0000000000 54 100 447.1481481481 False False 209 431 317 292 526 456 389 109 97 2154 661 217 693 460 494 672 462 141 829 326 189 143 297 126 376 244 484 263 253 1135 326 222 484 434 432 978 73 447 377 211 315 217 455 315 433 532 506 765 1178 428 224 366 184 799 10974 1146.5400000000 158 10974 40 35 1145.9500000000 1147.2300000000 1.2800000000 72 10880 1.0000000000 2 2 1146.4200000000 100.0000000000 35 100 87.7428571428 False False 86 222 116 82 100 56 78 83 76 73 131 100 98 113 66 123 74 57 71 107 66 77 58 100 90 114 62 60 70 97 82 84 81 65 53 10975 1162.2600000000 158 10975 19 19 1162.0300000000 1162.5400000000 0.5100000000 78 9638 0.6666666666 1 3 1162.3400000000 110.0928768472 19 100 78.3157894736 False False 60 68 77 63 96 78 58 130 86 73 52 56 64 74 118 108 88 59 80 10976 1178.4700000000 158 10976 37 36 1177.9400000000 1179.5100000000 1.5700000000 86 3780 16.0000000000 1 1 1178.4700000000 100.0000000000 36 100 363.7777777777 False False 625 300 297 300 119 222 513 289 143 172 70 395 769 839 535 1049 684 333 313 479 699 95 387 219 431 141 438 167 476 441 110 139 506 243 63 95 10977 1196.7700000000 158 10977 31 25 1195.9700000000 1197.6300000000 1.6600000000 91 3759 2.0000000000 1 1 1196.7700000000 100.0000000000 25 100 144.2800000000 False False 102 102 220 130 498 67 64 60 142 99 59 132 68 98 89 186 308 102 111 247 155 89 152 253 74 10978 1220.7000000000 158 10978 67 51 1219.9100000000 1221.7800000000 1.8700000000 102 9794 1.0000000000 1 1 1220.7000000000 100.0000000000 51 100 89.1764705882 False False 105 85 105 110 101 97 66 71 107 97 87 68 75 54 104 72 83 80 55 76 104 86 92 120 107 104 80 119 78 98 105 127 89 94 78 129 88 89 109 85 79 105 67 91 72 59 78 78 85 96 59 10979 1240.8800000000 158 10979 16 16 1240.2200000000 1241.2900000000 1.0700000000 110 8354 1.0000000000 1 1 1240.8800000000 100.0000000000 16 100 65.1875000000 False False 72 56 71 102 60 70 70 60 56 58 62 55 55 58 80 58 10980 1253.0500000000 158 10980 49 47 1252.3300000000 1253.6400000000 1.3100000000 114 4352 0.9122807017 55 57 1253.0500000000 126.5508776593 47 100 303.8723404255 False False 202 186 422 349 239 273 448 222 142 356 379 265 262 204 302 346 480 344 427 145 452 304 329 415 324 311 500 316 233 366 276 114 396 291 430 333 370 94 482 125 224 237 229 424 343 148 223 10981 1259.4400000000 158 10981 55 55 1259.0600000000 1259.7100000000 0.6500000000 118 3852 14.0000000000 1 1 1259.4400000000 100.0000000000 55 100 1568.0909090909 False False 1432 1512 794 1810 1635 1290 1142 1505 1593 1755 1508 2004 1588 1350 1648 1613 1114 1818 2194 1097 1564 1026 1466 1564 1649 2061 1535 1722 1588 1736 1251 1715 1580 1915 1594 1423 991 1694 1765 1814 1553 1901 1652 1887 1661 1495 1701 1636 1243 1131 1443 1634 1707 2176 1370 10982 1263.6500000000 158 10982 47 47 1263.1600000000 1264.0200000000 0.8600000000 118 13232 1.0000000000 1 1 1263.6500000000 100.0000000000 47 100 1385.0000000000 False False 1575 8899 557 375 1840 2605 470 864 314 833 602 3778 456 440 3936 6417 515 559 732 402 478 541 466 366 1732 405 516 425 1075 1604 5487 2179 784 441 506 517 581 340 493 358 3165 2649 1489 442 505 350 1032 10983 1272.3800000000 158 10983 60 54 1271.8800000000 1273.2300000000 1.3500000000 121 11903 1.0000000000 1 1 1272.3800000000 100.0000000000 54 100 325.4814814814 False False 187 376 369 387 368 319 414 105 526 99 195 104 74 439 297 311 255 162 520 89 583 861 514 667 188 520 223 288 487 558 271 540 362 340 521 384 110 558 316 458 260 550 91 461 100 61 86 207 258 227 347 239 136 208 10984 1286.2200000000 158 10984 50 49 1285.9300000000 1286.8600000000 0.9300000000 127 4307 1.5000000000 1 2 1286.1900000000 628.6710808099 49 100 3201.7346938775 False False 2748 3440 14110 1471 1127 6102 7196 80 1009 3637 1355 2786 2323 7937 1362 1728 8138 8445 1037 1113 1475 1664 1160 2084 1450 900 3867 1294 1058 1796 2046 4417 8663 8663 1697 1337 1168 1773 1230 1486 1274 1564 9093 8113 2405 1425 1899 1646 3094 10985 1290.0500000000 158 10985 49 49 1289.6300000000 1290.6700000000 1.0400000000 128 3957 3.0000000000 1 1 1290.0500000000 100.0000000000 49 100 974.3877551020 False False 856 1714 468 1329 1083 751 710 53 1182 717 828 919 1302 499 1117 1047 651 911 1444 1266 1242 908 1550 1084 1176 1205 923 1131 1486 1293 662 910 647 393 992 1207 1334 1174 931 905 1574 661 558 530 612 1087 1101 823 799 10986 1296.2800000000 158 10986 46 40 1295.5900000000 1296.6500000000 1.0600000000 130 1988 0.1034482758 25 58 1296.3200000000 2572.7380546100 40 100 706.6250000000 False False 354 2855 145 184 700 1775 326 179 407 124 3245 67 4442 469 624 254 1137 355 79 313 192 1324 89 382 235 560 945 135 79 98 302 138 521 338 1949 1941 374 234 87 308 b72ba06c-60e9-4a83-a24a-a2d7f465bb65 Glycine Acid (Amino) M000031 101 no C2H5NO2 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) 56-40-6 ChEBI:15428 C00037 glycine 4ca0f2ad-18d5-4044-8350-504ffe609b2c Glycine (3TMS) A133001 101 C11H29NO2Si3 5630-82-0 True False False 1 10987 1302.0600000000 158 10987 49 49 1301.5400000000 1302.6100000000 1.0700000000 132 4404 0.7333333333 12 15 1302.0300000000 187.6203417877 49 100 664.2040816326 False False 505 1049 932 477 483 521 1019 655 427 281 644 425 715 390 391 1326 122 627 539 928 1035 407 547 376 754 576 939 328 692 350 563 685 588 424 504 486 670 461 1158 355 565 268 726 962 3333 516 506 356 960 10988 1345.1200000000 158 10988 56 45 1344.5600000000 1346.0200000000 1.4600000000 153 6064 1.0000000000 1 1 1345.1200000000 100.0000000000 45 100 122.5333333333 False False 72 74 155 124 118 148 124 150 163 101 158 111 165 122 123 63 103 98 199 83 160 120 128 127 159 104 112 79 168 100 180 106 113 106 130 67 144 114 177 83 108 101 136 119 119 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 10989 1350.0500000000 158 10989 50 48 1349.5400000000 1350.5600000000 1.0200000000 154 4216 0.8627450980 39 51 1350.0200000000 306.3269789134 48 100 749.1875000000 False False 342 607 1197 380 384 1144 1636 546 538 123 1296 660 3253 294 140 3062 405 574 678 1323 147 516 349 757 489 1054 362 499 302 512 1165 591 823 499 320 503 431 1101 106 433 149 2083 2096 451 574 470 114 483 10990 1354.7400000000 158 10990 25 24 1354.3000000000 1355.1400000000 0.8400000000 155 13673 1.0000000000 1 2 1354.7400000000 116.9148864192 24 100 111.5000000000 False False 176 258 246 81 74 291 65 84 95 74 85 75 105 118 75 54 80 69 62 209 55 77 107 61 10991 1364.6100000000 158 10991 55 45 1364.0800000000 1365.2500000000 1.1700000000 159 12581 1.0000000000 1 1 1364.6100000000 100.0000000000 45 100 198.7777777777 False False 127 539 149 96 195 206 153 79 72 155 94 876 82 1077 183 231 172 167 69 123 92 76 149 230 94 143 142 80 200 230 72 203 132 142 94 153 75 144 77 609 542 89 135 96 101 10992 1375.3600000000 158 10992 47 39 1374.6600000000 1375.7800000000 1.1200000000 163 4120 0.1250000000 2 24 1375.2600000000 344.8786193417 39 100 145.8974358974 False False 101 279 88 180 293 59 86 59 191 125 475 69 453 53 72 66 159 58 73 107 106 165 93 89 216 109 239 82 92 60 61 166 59 62 417 343 68 92 125 10993 1395.0400000000 158 10993 48 48 1394.7800000000 1395.2800000000 0.5000000000 174 9843 1.0000000000 1 1 1395.0400000000 100.0000000000 48 100 747.6875000000 False False 699 1485 771 622 702 615 754 717 723 723 788 623 726 760 852 955 815 916 685 994 758 880 752 738 772 878 700 805 717 718 591 714 599 790 656 596 692 629 773 814 692 643 733 725 612 653 597 737 10994 1400.2900000000 158 10994 38 32 1399.7500000000 1400.7200000000 0.9700000000 178 8416 1.0000000000 1 1 1400.2900000000 100.0000000000 32 100 71.6562500000 False False 60 77 69 59 57 62 72 96 63 72 82 55 55 92 75 56 67 78 76 70 78 77 99 71 70 83 76 82 65 65 56 78 10995 1408.9000000000 158 10995 45 37 1407.8900000000 1409.8800000000 1.9900000000 181 5171 1.0000000000 1 1 1408.9000000000 100.0000000000 37 100 70.3243243243 False False 77 64 65 79 60 85 67 80 59 57 56 103 69 83 69 68 63 75 75 56 78 66 97 63 53 60 54 81 74 62 67 83 63 79 78 58 76 10996 1418.4000000000 158 10996 58 55 1417.9600000000 1418.7900000000 0.8300000000 187 1828 1.6666666666 3 3 1418.4400000000 100.0000000000 55 100 205.4727272727 False False 219 241 226 228 240 252 274 202 209 134 217 96 186 233 239 228 266 157 78 202 252 257 239 232 239 125 183 158 220 180 240 187 252 181 230 204 253 230 207 152 219 211 240 81 200 177 139 210 261 256 257 221 177 79 225 10997 1428.3400000000 158 10997 50 39 1427.4500000000 1429.0900000000 1.6400000000 192 13260 1.0000000000 1 1 1428.3400000000 100.0000000000 39 100 76.4358974358 False False 62 82 79 65 109 78 58 66 93 71 100 61 111 63 56 76 78 64 74 107 62 58 60 77 60 125 70 100 77 86 59 71 85 73 72 62 81 86 64 10998 1451.9400000000 158 10998 39 37 1451.5700000000 1452.4500000000 0.8800000000 201 11921 1.0000000000 1 1 1451.9400000000 100.0000000000 37 100 67.4324324324 False False 66 63 65 69 58 69 77 64 78 80 73 70 66 57 72 68 52 76 58 57 62 63 94 69 62 57 85 72 61 63 62 75 70 71 78 59 54 e1c96184-edca-44c4-bb80-68492e5bf368 NA145015 A145015 101 True False False 1 10999 1455.4800000000 158 10999 56 55 1455.0900000000 1455.8300000000 0.7400000000 202 4792 1.0000000000 23 24 1455.4000000000 127.3078974997 55 100 332.2363636363 False False 328 384 408 338 341 388 396 289 371 212 362 158 295 375 387 328 416 256 114 408 419 390 382 381 418 188 377 320 396 320 345 352 360 255 371 337 432 435 297 242 340 334 399 125 345 295 191 366 382 406 402 341 348 121 307 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 11000 1462.9300000000 158 11000 48 48 1462.6600000000 1463.3600000000 0.7000000000 206 1008 0.8933333333 48 75 1462.9400000000 720.3447620156 48 100 1999.0000000000 False False 1283 2529 1977 1672 2376 2101 2164 2324 1576 2602 2584 1663 2008 1859 1969 3825 1620 2160 2489 3646 2220 3645 1891 1672 1646 2650 2056 1519 1527 1472 1640 878 1683 1501 1439 1952 1659 1762 1974 2891 1456 2039 2242 1059 2423 1539 1378 1712 11001 1470.3200000000 158 11001 48 48 1470.0400000000 1470.8400000000 0.8000000000 210 7796 1.0000000000 1 1 1470.3200000000 100.0000000000 48 100 662.8541666666 False False 733 1262 748 762 798 487 507 886 418 148 716 550 623 502 149 760 984 1655 950 1496 186 1373 438 782 760 965 454 1212 528 663 590 592 81 478 639 834 599 862 159 1135 135 409 515 716 621 411 136 410 11002 1475.8200000000 158 11002 54 47 1475.2500000000 1476.5400000000 1.2900000000 211 615 0.8000000000 4 15 1475.8300000000 523.6441118478 47 100 203.8936170212 False False 72 136 94 154 145 147 88 77 169 623 128 65 121 135 209 697 145 96 125 76 142 704 118 281 159 110 69 252 122 144 152 605 221 152 116 157 94 549 96 456 128 144 76 148 191 533 162 11003 1500.9700000000 158 11003 39 38 1500.3700000000 1501.3900000000 1.0200000000 221 2078 2.0000000000 1 1 1500.9700000000 100.0000000000 38 100 336.4473684210 False False 70 134 1263 99 124 336 515 194 427 137 694 83 1577 111 73 250 72 293 166 191 380 135 55 89 385 196 611 266 179 147 102 113 1638 1130 65 77 209 199 11004 1507.3700000000 158 11004 61 50 1506.3300000000 1508.1600000000 1.8300000000 226 15318 1.0000000000 1 1 1507.3700000000 100.0000000000 50 100 207.0200000000 False False 100 128 154 203 133 153 170 87 184 267 425 54 156 129 238 246 381 267 67 75 111 69 348 114 326 151 178 122 222 242 250 99 527 248 273 186 206 137 431 77 79 440 79 347 255 75 145 313 470 214 2027729e-091c-4f23-87aa-2d40d8a5c67c Pyroglutamic acid Lactam M000037 101 DL- C5H7NO3 InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) 149-87-1 ChEBI:16010 C01879 pyroglutamate 4f0fa9b6-514f-4ff4-98cc-0009bc08eb80 Pyroglutamic acid (2TMS) A153002 101 C11H23NO3Si2 213608-51-6 True False False 1 11005 1521.7900000000 158 11005 55 55 1521.4300000000 1522.1100000000 0.6800000000 232 4845 0.8750000000 5 8 1521.8500000000 389.8513425183 55 100 2315.3636363636 False False 1260 1959 1824 3316 2310 2453 2319 424 2052 404 2711 3616 275 2361 537 2361 2684 3115 4903 2880 484 1142 1242 1815 1919 4284 2211 3683 2277 2496 1959 3249 1636 2671 1309 2868 1457 4192 3118 3059 2040 2977 1971 3650 2374 1160 3176 566 3021 2477 1377 2311 3227 3700 2483 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate 0929c255-892a-4196-b906-54a5d809fa72 Glutamic acid (2TMS) A154002 101 C11H25NO4Si2 True False False 1 11006 1527.6400000000 158 11006 52 50 1526.9900000000 1528.0900000000 1.1000000000 234 4162 0.6896551724 2 29 1527.6400000000 6276.8749073711 50 100 22823.3400000000 False False 13531 23596 7834 34608 28493 20430 11156 19527 29184 42122 19279 83 21962 5924 37705 51797 7876 81 12625 17565 19809 14384 39278 25711 35372 24547 24308 14105 33452 17950 36047 12715 25334 8986 13482 34813 38527 19605 32241 15151 45276 29458 22895 11872 10185 12868 22070 28386 47236 19726 11007 1542.6800000000 158 11007 27 22 1541.9500000000 1543.1800000000 1.2300000000 244 11330 1.0000000000 1 1 1542.6800000000 100.0000000000 22 100 71.2727272727 False False 68 62 82 59 63 64 82 61 65 56 76 67 75 92 85 62 65 81 71 96 61 75 11008 1552.6800000000 158 11008 10 9 1552.2300000000 1552.9600000000 0.7300000000 248 9951 1.0000000000 1 1 1552.6800000000 100.0000000000 9 100 67.2222222222 False False 69 75 62 84 56 63 52 70 74 11009 1570.3200000000 158 11009 50 48 1569.7900000000 1570.7700000000 0.9800000000 256 7418 1.0000000000 1 1 1570.3200000000 100.0000000000 48 100 473.4791666666 False False 264 657 430 385 245 400 356 788 289 218 395 394 691 347 388 1138 427 1362 891 607 328 1112 302 312 479 721 250 1129 432 447 293 438 328 381 268 552 447 512 374 663 158 402 353 217 292 291 272 302 11010 1583.4900000000 158 11010 33 27 1582.6700000000 1583.8500000000 1.1800000000 262 2558 1.1428571428 4 7 1583.4700000000 248.4765106202 27 100 213.7407407407 False False 210 431 171 257 282 79 85 244 300 416 303 248 278 272 59 96 217 104 282 67 97 152 95 400 186 332 108 11011 1594.4300000000 158 11011 58 46 1593.6900000000 1594.8200000000 1.1300000000 269 15024 1.0000000000 1 1 1594.4300000000 100.0000000000 46 100 180.4782608695 False False 69 104 247 249 109 145 189 252 236 121 196 87 200 276 95 96 258 218 206 101 262 163 177 105 246 156 177 141 188 81 101 351 228 204 248 177 157 230 189 152 96 110 216 194 301 198 11012 1599.4300000000 158 11012 53 48 1598.8600000000 1600.0400000000 1.1800000000 272 3903 0.8750000000 16 16 1599.4100000000 100.0000000000 48 100 308.3958333333 False False 245 341 464 352 315 327 199 246 383 342 318 269 175 313 366 239 287 274 231 270 365 309 372 351 273 225 313 261 465 252 316 255 259 334 443 333 404 236 451 348 239 310 242 204 284 311 457 235 11013 1605.7200000000 158 11013 16 12 1604.8300000000 1606.2200000000 1.3900000000 273 12404 1.0000000000 1 1 1605.7200000000 100.0000000000 12 100 90.5833333333 False False 80 54 147 88 55 57 64 66 97 95 148 136 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate bff839ec-834b-4a65-bcaa-8c92353f36f7 Glutamic acid (3TMS) A163001 101 C14H33NO4Si3 15985-07-6 True False False 1 11014 1612.2300000000 158 11014 48 48 1611.9100000000 1612.5700000000 0.6600000000 276 342 0.8461538461 11 52 1612.2600000000 1145.8657055417 48 100 3027.0416666666 False False 669 1812 3614 2689 1478 4000 4561 2944 2461 2246 3868 2779 6605 2140 2289 7141 2017 1723 1533 3907 4403 1905 3548 3296 2161 3331 3780 1741 1415 840 3651 1008 9353 3860 1885 3003 2559 2725 1357 1808 3866 6033 5021 720 2568 4460 1956 2569 11015 1620.4000000000 158 11015 28 26 1619.7400000000 1620.7300000000 0.9900000000 278 1840 0.2500000000 8 20 1620.3200000000 239.7574940806 26 100 143.1153846153 False False 96 153 145 200 190 174 85 156 226 81 129 156 292 106 143 119 142 167 108 141 99 189 115 102 148 59 11016 1624.7000000000 158 11016 33 30 1624.3200000000 1625.3300000000 1.0100000000 280 6776 1.0000000000 1 1 1624.7000000000 100.0000000000 30 100 96.9666666666 False False 86 95 124 63 81 86 117 58 96 63 87 71 85 70 126 62 82 168 69 92 61 123 60 67 131 309 74 106 68 129 11017 1633.1800000000 158 11017 47 41 1632.7300000000 1633.7100000000 0.9800000000 284 4690 1.0000000000 2 2 1633.2300000000 100.0000000000 41 100 180.1219512195 False False 175 281 220 147 165 176 154 254 90 209 156 203 147 189 229 292 213 135 64 287 153 216 158 201 161 218 173 182 172 163 125 168 168 203 181 133 194 141 194 191 104 11018 1639.1600000000 158 11018 59 48 1638.5600000000 1639.7400000000 1.1800000000 287 14644 1.0000000000 1 1 1639.1600000000 100.0000000000 48 100 157.1458333333 False False 202 136 230 74 156 178 146 304 118 238 108 179 60 212 288 73 242 88 124 93 325 124 197 153 80 90 242 110 59 115 69 102 297 125 90 82 100 114 503 145 250 88 115 109 113 126 235 136 11019 1644.9500000000 158 11019 33 20 1644.2600000000 1645.7100000000 1.4500000000 289 13153 1.0000000000 1 1 1644.9500000000 100.0000000000 20 100 79.5000000000 False False 90 66 70 57 79 79 93 79 73 67 70 63 59 71 72 102 78 129 87 106 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 11020 1665.0800000000 158 11020 49 47 1664.5300000000 1665.3200000000 0.7900000000 296 2415 0.8000000000 53 60 1665.0100000000 174.9120366407 47 100 463.1702127659 False False 108 218 959 533 335 599 399 388 370 479 518 383 694 491 552 613 223 295 215 432 670 284 778 785 392 311 706 180 247 93 685 133 983 619 452 435 501 424 370 309 447 703 529 409 757 508 255 11021 1681.3400000000 158 11021 50 48 1680.9700000000 1681.7200000000 0.7500000000 304 1761 4.3333333333 3 3 1681.3000000000 100.0000000000 48 100 201.6041666666 False False 186 455 216 163 161 176 188 149 114 251 161 179 190 195 312 247 208 233 210 129 268 209 181 231 191 199 197 232 204 196 184 162 261 143 188 158 161 161 283 233 224 216 149 169 151 205 213 185 11022 1691.2600000000 158 11022 28 19 1690.5600000000 1692.8700000000 2.3100000000 309 9218 1.0000000000 1 1 1691.2600000000 100.0000000000 19 100 75.4736842105 False False 70 122 64 56 69 89 78 62 71 71 82 78 63 97 65 60 89 71 77 11023 1707.7700000000 158 11023 53 53 1707.5100000000 1708.1400000000 0.6300000000 319 7734 1.0000000000 1 1 1707.7700000000 100.0000000000 53 100 746.4716981132 False False 874 823 647 845 763 728 855 548 866 567 670 921 376 887 911 658 609 749 902 673 734 887 725 343 910 794 929 942 769 786 842 887 824 635 568 873 860 345 662 854 589 748 668 830 551 701 705 683 740 811 930 818 748 11024 1715.9600000000 158 11024 35 30 1715.3800000000 1716.5700000000 1.1900000000 322 4904 1.0000000000 1 4 1715.9300000000 108.3018539733 30 100 82.8666666666 False False 65 119 59 78 100 85 100 116 69 63 80 69 64 88 91 60 60 108 112 104 135 70 99 81 59 62 81 101 56 52 11025 1720.4800000000 158 11025 49 47 1719.8700000000 1720.7700000000 0.9000000000 324 3124 5.0000000000 1 2 1720.4200000000 118.0832218332 47 100 179.9148936170 False False 210 120 237 152 205 156 205 266 184 66 232 235 136 154 105 94 191 227 183 431 78 136 129 362 233 136 219 348 151 221 205 198 59 205 110 197 160 229 90 169 110 132 147 214 174 114 141 11026 1736.8600000000 158 11026 51 46 1736.2200000000 1737.5200000000 1.3000000000 331 2599 1.0000000000 1 3 1736.8700000000 109.9774335263 46 100 136.3043478260 False False 166 327 205 149 142 135 119 175 144 145 118 134 153 183 189 176 107 57 82 178 140 163 78 140 152 164 107 132 156 138 105 116 117 146 103 126 111 128 77 91 149 116 110 137 87 97 11027 1745.3900000000 158 11027 51 48 1744.8700000000 1745.7100000000 0.8400000000 333 2264 2.0000000000 2 2 1745.3800000000 100.0000000000 48 100 333.0208333333 False False 339 181 402 322 350 352 394 547 377 90 388 433 319 271 265 182 256 392 355 725 179 200 247 610 471 286 353 574 260 390 463 267 143 515 305 355 298 348 264 311 257 250 364 107 395 303 246 284 11028 1756.6200000000 158 11028 36 29 1755.9700000000 1757.1400000000 1.1700000000 337 12425 1.0000000000 1 1 1756.6200000000 100.0000000000 29 100 79.4827586206 False False 83 80 74 87 63 63 73 89 88 104 90 58 104 116 69 62 60 80 59 58 116 63 101 66 85 73 83 89 69 7fba778c-d6b8-495c-bfe7-1cb8ec4abeab Glutamine Acid (Amino) M000032 101 L- C5H10N2O3 InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 56-85-9 ChEBI:18050 C00064 glutamine 7ae2d13b-ff9a-421b-b5f3-2105356ecce1 Glutamine, DL- (3TMS) A178001 101 C14H34N2O3Si3 True False False 1 11029 1765.4200000000 158 11029 50 48 1765.1600000000 1765.8300000000 0.6700000000 339 3707 0.6000000000 8 10 1765.4800000000 209.6904534194 48 100 449.3958333333 False False 129 213 286 580 273 615 305 339 468 460 444 430 460 416 1066 337 244 187 227 353 862 203 748 658 310 279 798 245 343 123 769 149 921 700 460 414 726 382 671 300 423 453 344 88 377 862 812 319 11030 1775.1500000000 158 11030 47 32 1773.9300000000 1775.8800000000 1.9500000000 340 9710 1.0000000000 1 1 1775.1500000000 100.0000000000 32 100 91.3437500000 False False 128 128 56 115 70 137 54 79 65 71 115 82 68 75 86 167 116 75 101 123 55 87 123 109 80 61 105 62 69 124 52 85 11031 1802.5500000000 158 11031 48 48 1801.8100000000 1803.6900000000 1.8800000000 347 2945 10.2000000000 3 5 1802.5500000000 104.5011184753 48 100 1244.5208333333 False False 653 1065 2836 971 1238 1407 731 930 1923 2274 1252 1295 766 1468 2518 833 1985 591 643 460 3005 1023 1813 1438 648 887 1416 801 1176 609 850 372 2055 1219 909 811 1091 620 2354 886 1562 751 952 1149 1224 1707 1812 758 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 11032 1811.5700000000 158 11032 48 48 1811.3000000000 1812.5200000000 1.2200000000 348 162 0.9237288135 71 118 1811.6000000000 493.9568353362 48 100 3880.2708333333 False False 3780 3807 3898 3373 3675 3408 3710 3784 3738 4646 3771 3393 3700 3597 5502 3882 3868 3764 3754 3928 5110 3764 4207 3746 3569 3542 4353 3675 3356 3680 3391 3857 4746 3761 3443 3786 3505 3843 4802 3855 4353 3410 3682 3687 3669 4145 4456 3882 11033 1815.5500000000 158 11033 40 39 1813.7100000000 1816.8200000000 3.1100000000 348 273 3.5000000000 3 6 1815.6400000000 212.4978917699 39 100 2584.7692307692 False False 3366 206 4174 2379 2595 2419 2814 3172 3009 342 3203 1189 3615 3505 3237 3131 3463 3245 2997 2650 3162 3042 3355 366 3037 2123 3378 1436 594 2902 1036 3095 2812 2709 2853 3029 2837 2544 1785 11034 1835.0600000000 158 11034 7 7 1834.5900000000 1835.1800000000 0.5900000000 354 13179 1.0000000000 1 1 1835.0600000000 100.0000000000 7 100 115.8571428571 False False 60 114 169 145 67 81 175 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 11035 1839.8400000000 158 11035 47 47 1839.3900000000 1840.1200000000 0.7300000000 358 1898 0.7540983606 11 61 1839.8300000000 1521.3740411539 47 100 5127.1914893617 False False 4220 5317 4338 5868 6513 5272 5119 2099 4264 8043 5419 6741 5689 4490 5808 5720 5992 5123 4235 4074 6542 6288 9149 4706 5031 5561 6214 4483 5168 5347 3255 3655 4096 5298 6557 6327 3945 2557 5510 2990 5332 6653 1379 6099 7024 3122 4346 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 11036 1848.4900000000 158 11036 49 48 1847.9500000000 1848.9900000000 1.0400000000 362 2151 0.8630136986 69 73 1848.4500000000 137.7416921793 48 100 413.5833333333 False False 570 1441 652 228 211 282 157 326 179 481 232 137 419 407 363 326 2557 543 214 293 674 307 278 363 235 217 390 486 89 607 223 541 627 223 284 280 279 221 521 290 345 369 199 438 273 332 417 326 11037 1854.6400000000 158 11037 49 48 1854.0000000000 1855.1500000000 1.1500000000 365 2285 1.3000000000 7 10 1854.6600000000 429.3295369445 48 100 393.0833333333 False False 401 834 404 474 404 408 453 483 254 206 599 458 479 370 254 556 179 567 471 249 216 569 368 479 436 413 383 460 382 358 433 453 191 427 334 444 341 461 165 466 139 450 502 371 375 329 197 223 11038 1858.1600000000 158 11038 16 16 1857.7500000000 1858.5300000000 0.7800000000 365 7599 1.0000000000 1 1 1858.1600000000 100.0000000000 16 100 169.2500000000 False False 61 126 91 67 1223 274 59 69 68 74 103 62 55 209 81 86 11039 1866.2200000000 158 11039 50 50 1865.4100000000 1866.8000000000 1.3900000000 370 3836 2.0000000000 2 2 1866.2700000000 100.0000000000 50 100 537.5200000000 False False 478 729 688 365 467 869 478 634 93 264 608 773 470 668 566 691 490 616 652 441 598 629 663 500 1236 378 447 586 681 384 456 558 218 647 570 502 636 633 622 350 488 92 276 479 504 85 860 869 574 315 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 11040 1874.6500000000 158 11040 48 48 1874.3100000000 1875.0300000000 0.7200000000 372 733 0.8484848484 16 33 1874.6900000000 529.5502523540 48 100 1506.3541666666 False False 2102 4441 2032 810 745 1008 795 1156 537 1456 946 661 1245 1184 1246 1164 7648 4298 908 971 1823 1013 1013 1970 845 954 1177 3990 591 1851 882 1809 2007 812 982 1092 890 842 1583 1144 995 1290 745 2106 932 1224 1347 1043 11041 1895.4300000000 158 11041 55 46 1894.6900000000 1895.8300000000 1.1400000000 380 597 2.0000000000 1 1 1895.4300000000 100.0000000000 46 100 176.6086956521 False False 258 532 202 70 84 128 73 131 169 106 134 106 148 152 931 514 96 108 200 94 92 185 83 119 134 492 69 209 103 256 231 112 119 108 119 108 185 125 127 120 88 263 83 105 138 115 11042 1900.5900000000 158 11042 56 51 1899.8700000000 1901.1800000000 1.3100000000 382 13450 1.0000000000 2 2 1900.6600000000 100.0000000000 51 100 241.2352941176 False False 157 434 152 304 304 220 266 230 89 183 269 171 63 157 207 329 191 266 80 166 190 238 168 273 301 421 328 216 288 351 212 315 315 273 133 178 240 307 311 351 213 127 420 130 362 285 110 190 409 147 263 11043 1907.7300000000 158 11043 58 47 1906.8000000000 1908.6500000000 1.8500000000 385 5351 0.5000000000 1 4 1907.9500000000 220.7744011022 47 100 153.6170212765 False False 278 608 453 136 83 104 124 136 110 99 120 113 149 127 99 173 602 137 129 111 80 117 96 120 124 142 65 157 109 160 112 329 99 126 114 111 90 142 87 114 129 116 216 65 86 125 98 11044 1915.4800000000 158 11044 56 41 1913.8300000000 1916.9300000000 3.1000000000 387 2769 10.0000000000 1 1 1915.4800000000 100.0000000000 41 100 370.9756097560 False False 1213 2990 644 85 100 77 368 667 95 92 321 167 224 68 73 1109 89 89 82 91 340 71 431 91 335 131 449 255 1037 87 1206 66 52 310 88 289 108 766 148 165 141 11045 1929.7900000000 158 11045 56 47 1929.1900000000 1930.4600000000 1.2700000000 391 3223 1.3333333333 2 3 1929.7100000000 100.8014950546 47 100 165.7234042553 False False 121 204 142 133 157 159 127 107 143 234 194 169 171 183 207 172 128 129 136 277 212 163 257 224 153 164 177 149 190 160 167 96 144 149 203 112 181 110 179 124 163 139 208 178 175 155 164 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 11046 1939.9200000000 158 11046 48 48 1939.3300000000 1940.5900000000 1.2600000000 397 1378 0.7956204379 81 137 1939.9200000000 603.7060962274 48 100 3039.0208333333 False False 3767 4822 2957 2562 2942 2862 4122 4574 1567 1060 3397 3045 4328 2286 968 5324 2763 4940 5120 5752 1066 5122 1668 3291 3952 4556 1854 5180 2477 3003 2341 3173 876 2142 2436 3733 2347 4327 751 4661 614 2775 3071 2913 3375 1886 674 2451 86853840-8490-4c46-9a98-0493810bcbc2 Gulonic acid Acid (Hexonic) M000598 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m1/s1 C00817 gulonate ffcc7b49-5d41-4f7b-aba3-0844d450ca1a Gulonic acid (6TMS) A196001 101 C24H60O7Si6 True False False 1 11047 1946.1200000000 158 11047 55 48 1945.3800000000 1946.9600000000 1.5800000000 399 396 0.3061224489 27 49 1946.0100000000 883.3575881712 48 100 337.0208333333 False False 1306 2951 674 130 124 145 283 341 125 88 241 243 230 97 110 112 1072 164 130 70 108 369 110 482 145 243 111 338 151 974 180 1078 102 119 120 271 115 250 102 101 69 236 164 1065 230 108 79 121 ef258448-bb27-433e-84f8-8891061b9358 Galactonic acid Acid (Hexonic) M000596 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1 576-36-3 ChEBI:16534 C00880 galactonate fd9fb30f-5f8d-486c-815c-90749331bb20 Galactonic acid (6TMS) A199002 101 C24H60O7Si6 True False False 1 11048 1977.1300000000 158 11048 49 48 1976.6600000000 1977.7100000000 1.0500000000 407 128 0.8800000000 49 50 1977.1600000000 123.0554913632 48 100 267.1875000000 False False 196 397 241 299 257 243 251 249 222 313 324 229 321 257 305 354 234 289 256 149 343 341 320 332 235 239 346 305 265 205 188 185 267 257 261 297 279 237 267 312 181 272 295 240 251 299 229 191 11049 1986.5400000000 158 11049 32 26 1985.8000000000 1987.1100000000 1.3100000000 411 718 4.0000000000 1 1 1986.5400000000 100.0000000000 26 100 76.1153846153 False False 73 114 72 59 57 85 60 70 64 99 61 101 85 113 94 71 69 69 84 69 69 81 73 63 71 53 11050 1997.2900000000 158 11050 48 47 1996.7600000000 1997.9500000000 1.1900000000 413 497 15.5000000000 2 4 1997.3500000000 111.4222772034 47 100 315.2553191489 False False 549 768 245 259 302 379 373 126 250 395 307 306 171 306 364 659 298 292 122 315 509 268 404 242 323 301 425 295 362 242 280 269 194 254 299 256 264 323 375 129 280 348 393 313 263 208 212 11051 2070.7600000000 158 11051 48 48 2070.4400000000 2071.2200000000 0.7800000000 438 2804 0.8369565217 65 92 2070.8100000000 217.5461466370 48 100 491.9583333333 False False 459 909 502 499 481 481 520 497 414 499 519 473 531 507 371 665 530 573 512 656 357 621 538 600 491 505 542 535 527 366 483 457 334 427 450 490 466 459 370 654 280 487 499 435 514 415 290 424 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 11052 2078.4600000000 158 11052 48 48 2077.8700000000 2078.9500000000 1.0800000000 441 3994 0.8066298342 95 181 2078.5000000000 559.5309970995 48 100 2104.6041666666 False False 1237 2666 1033 1956 2086 2004 2775 2422 1959 1794 1826 2200 2809 2174 1624 2862 1124 2848 2649 2815 1725 2590 2135 2487 2819 2466 2073 3182 2023 1427 1932 1085 1550 1908 2374 2612 2510 2272 1596 2837 1285 2240 2059 1172 2033 2025 1406 2335 565ff3af-8afa-4ee9-9fc4-6b119784a5bb Uric acid Purine M000699 101 C5H4N4O3 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 69-93-2 ChEBI:17775 C00366 urate 18c9bf1b-a685-4b88-bab4-8661b23bf501 Uric acid (4TMS) A211006 101 C17H36N4O3Si4 True False False 1 11053 2089.6200000000 158 11053 48 48 2089.1800000000 2090.1000000000 0.9200000000 445 859 0.0952380952 5 63 2089.1400000000 1864.4287178873 48 100 746.0625000000 False False 1118 2266 940 821 579 751 747 679 445 631 852 625 733 683 575 749 1583 726 791 567 712 763 661 815 686 601 697 790 647 864 850 862 624 543 644 622 575 570 653 713 471 694 800 642 653 727 480 591 11054 2112.4200000000 158 11054 29 27 2111.9000000000 2113.1500000000 1.2500000000 450 4298 0.5000000000 3 4 2112.4600000000 100.5689043418 27 100 75.0740740740 False False 71 133 61 66 69 60 76 90 61 88 89 69 74 64 66 84 72 80 62 79 80 64 116 57 59 68 69 11055 2118.6300000000 158 11055 29 23 2118.2600000000 2119.4200000000 1.1600000000 452 1801 0.3333333333 5 9 2118.6800000000 141.3140654417 23 100 80.4347826086 False False 66 164 97 55 65 115 76 90 57 114 68 69 97 86 84 67 63 92 85 64 61 51 64 11056 2130.2200000000 158 11056 50 47 2129.8000000000 2130.7700000000 0.9700000000 456 2657 2.0000000000 1 1 2130.2200000000 100.0000000000 47 100 212.7446808510 False False 223 212 208 205 191 195 221 215 202 227 217 209 210 228 216 218 256 262 227 260 200 256 204 205 195 199 224 207 225 217 223 172 195 223 230 212 274 189 242 134 222 183 175 211 206 203 171 11057 2136.7900000000 158 11057 48 48 2136.1800000000 2137.3700000000 1.1900000000 457 1624 0.9180327868 45 61 2136.8000000000 228.3759618846 48 100 10733.1458333333 False False 10932 6995 10983 11355 11183 11457 10525 10718 11078 10870 11599 11387 10451 10824 10979 10059 10509 10896 10234 9188 10952 10122 11263 10460 11265 10061 10796 10889 11119 9778 11617 11744 10516 11221 11383 11532 11492 11315 10849 9791 7952 11006 10384 10591 11836 11478 11345 10212 11058 2199.9300000000 158 11058 70 51 2198.5200000000 2200.8000000000 2.2800000000 475 12799 1.0000000000 1 1 2199.9300000000 100.0000000000 51 100 79.0392156862 False False 55 73 88 76 84 72 94 58 102 84 71 60 74 67 67 71 77 76 61 72 72 113 75 105 99 85 61 87 72 103 70 79 96 70 73 82 109 82 65 104 81 70 55 79 76 77 108 80 78 88 55 11059 2215.9400000000 158 11059 10 10 2215.5400000000 2216.2600000000 0.7200000000 477 6379 1.0000000000 2 2 2216.1000000000 100.0000000000 10 100 63.2000000000 False False 55 54 53 67 59 80 62 72 74 56 11060 2216.9700000000 158 11060 13 8 2216.6200000000 2218.0300000000 1.4100000000 477 10054 1.0000000000 1 1 2216.9700000000 100.0000000000 8 100 75.1250000000 False False 80 55 68 117 75 62 91 53 11061 2243.1400000000 158 11061 57 48 2242.2400000000 2243.7700000000 1.5300000000 483 3336 2.0000000000 1 1 2243.1400000000 100.0000000000 48 100 193.5416666666 False False 212 363 292 161 160 189 189 257 160 249 220 149 158 123 241 255 301 251 269 259 193 297 188 145 123 250 207 172 146 168 136 168 146 203 187 133 140 222 181 209 143 97 144 140 183 194 175 142 11062 2248.0400000000 158 11062 30 26 2247.6300000000 2248.5000000000 0.8700000000 485 7166 1.0000000000 1 1 2248.0400000000 100.0000000000 26 100 106.0384615384 False False 79 98 55 68 94 87 138 130 83 125 171 150 59 135 60 121 79 137 74 112 168 59 71 85 186 133 11063 2278.0700000000 158 11063 49 49 2277.2000000000 2278.6100000000 1.4100000000 492 1550 22.7500000000 2 4 2278.1900000000 585.2097125211 49 100 3644.4285714285 False False 3421 3322 3728 3926 3672 3679 4069 3947 3817 3829 4181 3965 3709 4146 3586 3749 3702 4005 4095 3542 3645 4089 3830 3838 3368 4044 4009 3909 3888 2891 3821 3324 3224 3916 3820 3819 3866 4071 3286 3828 2511 64 3606 3828 2798 3717 3967 3472 4038 11064 2283.8700000000 158 11064 46 46 2282.9300000000 2284.7800000000 1.8500000000 493 14790 1.0000000000 1 1 2283.8700000000 100.0000000000 46 100 286.5434782608 False False 64 344 269 269 307 247 387 277 299 335 304 259 338 266 251 412 336 170 347 445 249 362 313 348 248 379 109 341 341 210 265 227 277 317 338 292 204 367 158 308 300 189 289 344 239 241 11065 2293.6000000000 158 11065 48 35 2292.8700000000 2294.8500000000 1.9800000000 499 6270 1.0000000000 1 2 2293.5900000000 136.8529798420 35 100 83.5428571428 False False 64 155 85 74 96 61 62 95 94 67 81 90 84 100 129 94 84 88 88 100 80 111 63 56 92 80 74 67 61 88 90 56 73 65 77 11066 2300.8000000000 158 11066 16 15 2300.2800000000 2301.2700000000 0.9900000000 500 10937 1.0000000000 1 1 2300.8000000000 100.0000000000 15 100 65.4000000000 False False 51 58 70 73 82 62 63 59 67 63 85 70 52 57 69 11067 2326.6400000000 158 11067 20 19 2326.1200000000 2327.1600000000 1.0400000000 505 12 0.5625000000 1 16 2326.5000000000 176.4853781868 19 100 141.4210526315 False False 104 113 103 279 87 285 140 139 194 57 83 56 194 148 122 236 71 101 175 11068 2351.7300000000 158 11068 56 45 2350.4500000000 2352.8300000000 2.3800000000 514 3641 2.0000000000 1 3 2351.7300000000 214.4950854043 45 100 111.6666666666 False False 176 334 257 80 121 76 84 80 100 79 122 81 65 81 104 272 138 113 107 87 112 114 140 82 98 116 124 61 125 89 153 58 81 63 94 89 84 86 134 64 101 82 112 135 71 11069 2564.7700000000 158 11069 53 45 2564.0000000000 2565.2500000000 1.2500000000 559 6375 1.0000000000 1 1 2564.7700000000 100.0000000000 45 100 96.4666666666 False False 127 154 129 64 112 78 107 96 110 93 101 85 85 120 120 116 87 81 78 85 104 96 74 77 117 91 108 80 80 102 120 79 68 81 113 75 127 85 98 107 75 65 118 104 69 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 11070 2616.6300000000 158 11070 47 47 2615.9800000000 2617.0900000000 1.1100000000 569 1103 0.9310344827 55 87 2616.6300000000 785.4441371465 47 100 5816.0425531914 False False 6037 5400 5845 5508 5882 5118 5189 5459 6232 6505 5067 5788 5506 5862 7429 5483 5750 5372 5408 5630 6629 5406 6336 5286 5274 5237 6490 5600 7022 5646 5578 6147 6792 6128 5128 5457 5776 5384 6554 5297 4968 5802 5813 6324 5695 7056 6059 11071 2619.7000000000 158 11071 16 15 2619.0800000000 2620.8100000000 1.7300000000 569 1162 4.0000000000 1 1 2619.7000000000 100.0000000000 15 100 2939.0666666666 False False 383 1220 3373 2718 5945 407 3960 5327 2113 5184 2021 617 3248 1855 5715 11072 2621.6300000000 158 11072 17 17 2621.3400000000 2622.4800000000 1.1400000000 569 1109 0.4736842105 13 19 2621.6600000000 375.4506041901 17 100 3585.7058823529 False False 2213 2724 4240 3993 4238 4112 4159 4520 4705 3144 1261 4432 3743 4320 3269 2959 2925 11073 2657.1400000000 158 11073 52 43 2655.7100000000 2658.4000000000 2.6900000000 580 3407 0.2307692307 9 13 2657.1800000000 143.4310786351 43 100 82.6279069767 False False 88 143 85 87 82 106 68 58 65 100 84 87 53 96 62 102 118 60 107 64 87 76 64 85 70 99 64 86 104 82 73 61 58 80 96 84 67 74 92 136 62 76 62 11074 2719.9800000000 158 11074 58 45 2719.1200000000 2721.2000000000 2.0800000000 598 977 0.6666666666 2 6 2719.9600000000 172.9931362650 45 100 98.7333333333 False False 82 139 88 102 131 119 106 99 93 98 93 97 105 65 129 62 116 79 113 88 108 126 116 179 72 94 99 94 75 70 63 81 100 107 104 73 61 143 55 90 83 123 107 88 128 11075 2731.1700000000 158 11075 31 25 2730.4400000000 2732.3200000000 1.8800000000 600 2464 0.1250000000 24 32 2731.2900000000 131.0466864885 25 100 75.2800000000 False False 84 73 65 61 108 56 95 52 76 89 81 77 74 93 69 73 72 65 57 64 80 53 73 69 123 92539660-12ad-4c0d-9dea-43d836c92998 NA A279007 101 True False False 1 11076 2798.6600000000 158 11076 54 54 2797.9300000000 2799.2900000000 1.3600000000 617 425 0.7857142857 25 28 2798.7500000000 179.6537474896 54 100 1350.7592592592 False False 1191 848 1496 1438 1157 1234 1177 353 1683 1917 1126 1475 718 2289 1638 2051 721 2699 753 1268 1705 1303 1303 1746 1869 1761 1233 2239 960 615 1357 1959 1100 429 1882 1641 1891 1185 828 1399 1533 1542 1257 1115 1807 1055 231 1103 1134 404 2091 2090 1352 590 11077 2817.4400000000 158 11077 49 46 2816.6900000000 2818.1900000000 1.5000000000 620 3295 1.5000000000 2 2 2817.4900000000 100.0000000000 46 100 259.5217391304 False False 443 221 140 106 296 107 80 620 550 288 219 423 142 552 63 496 123 171 469 129 136 261 420 215 174 534 204 308 100 295 283 638 178 221 76 81 145 174 171 82 117 324 129 289 646 99 11078 3071.6500000000 158 11078 23 15 3070.7500000000 3073.0100000000 2.2600000000 670 2115 0.0975609756 38 41 3071.9000000000 111.5511034271 15 100 72.2666666666 False False 126 66 66 53 52 60 98 55 75 106 71 67 56 69 64 11079 3323.7500000000 158 11079 52 40 3322.7200000000 3324.8200000000 2.1000000000 754 2914 3.0000000000 1 1 3323.7500000000 100.0000000000 40 100 114.0250000000 False False 117 177 193 88 84 121 96 208 59 71 91 83 84 79 161 181 152 129 181 76 64 79 118 71 65 56 86 122 82 112 149 95 214 83 74 96 63 199 111 191 11080 956.1200000000 159 11080 22 22 955.7900000000 956.5100000000 0.7200000000 1 11907 1.0000000000 1 1 956.1200000000 100.0000000000 22 100 68.3181818181 False False 61 65 60 61 92 57 53 94 72 81 68 60 95 69 62 65 65 64 68 69 54 68 11081 965.1300000000 159 11081 17 11 964.4900000000 965.7500000000 1.2600000000 7 10827 1.0000000000 1 1 965.1300000000 100.0000000000 11 100 74.9090909090 False False 92 78 89 74 89 74 70 66 72 51 69 11082 971.4900000000 159 11082 16 15 971.1100000000 971.8600000000 0.7500000000 8 1981 2.0000000000 1 1 971.4900000000 100.0000000000 15 100 178.8666666666 False False 52 77 290 76 75 58 251 891 78 306 166 60 66 185 52 11083 978.1100000000 159 11083 54 41 977.4100000000 979.1200000000 1.7100000000 9 7630 1.0000000000 1 1 978.1100000000 100.0000000000 41 100 95.7804878048 False False 76 88 73 65 68 82 62 70 168 108 71 134 56 137 71 107 181 72 63 63 422 91 61 79 68 99 90 78 71 105 79 65 94 71 72 95 61 112 151 83 65 11084 999.2500000000 159 11084 57 53 998.6700000000 1000.1200000000 1.4500000000 17 6461 1.0000000000 2 2 999.2800000000 100.0000000000 53 100 238.4528301886 False False 134 141 131 121 134 184 110 750 144 770 169 131 659 117 769 166 83 138 154 966 165 107 139 173 124 130 135 128 148 129 158 159 179 163 163 120 102 144 184 136 164 141 147 117 913 147 724 99 722 190 153 175 89 11085 1030.4500000000 159 11085 41 39 1030.0100000000 1031.4900000000 1.4800000000 29 1791 1.0000000000 1 2 1030.4900000000 101.7053099856 39 100 114.2051282051 False False 110 145 141 112 73 140 95 126 137 137 134 160 85 108 62 163 84 149 138 163 104 95 133 102 152 58 117 94 88 92 74 115 114 121 67 64 173 99 130 11086 1044.6900000000 159 11086 7 7 1044.6100000000 1044.9900000000 0.3800000000 33 15124 1.0000000000 1 1 1044.6900000000 100.0000000000 7 100 64.1428571428 False False 67 65 60 75 57 61 64 11087 1068.7000000000 159 11087 45 33 1067.5900000000 1070.2700000000 2.6800000000 41 13849 1.0000000000 1 1 1068.7000000000 100.0000000000 33 100 88.4242424242 False False 75 83 71 78 145 80 91 113 74 77 58 133 93 99 96 116 78 84 74 91 82 93 96 71 72 59 96 127 82 84 78 110 59 11088 1084.6600000000 159 11088 8 7 1084.4300000000 1085.1900000000 0.7600000000 48 12858 1.0000000000 1 1 1084.6600000000 100.0000000000 7 100 71.1428571428 False False 55 91 66 75 70 80 61 11089 1096.0400000000 159 11089 27 25 1094.8900000000 1096.8200000000 1.9300000000 52 11437 1.0000000000 1 1 1096.0400000000 100.0000000000 25 100 65.5600000000 False False 68 57 62 70 65 68 69 57 69 70 67 58 58 59 70 52 81 77 74 58 65 69 75 65 56 11090 1104.2600000000 159 11090 10 8 1103.8400000000 1104.7000000000 0.8600000000 56 4486 0.6250000000 8 8 1104.1400000000 100.0000000000 8 100 89.2500000000 False False 131 83 144 87 60 51 98 60 11091 1127.8900000000 159 11091 59 54 1127.1600000000 1128.3200000000 1.1600000000 69 8289 1.0000000000 1 1 1127.8900000000 100.0000000000 54 100 119.2777777777 False False 115 127 209 106 86 162 138 66 92 90 128 91 68 149 131 102 169 101 80 119 148 140 117 101 149 80 124 114 112 83 123 100 106 107 127 179 252 167 99 91 119 138 111 55 114 88 90 141 147 129 135 86 92 148 11092 1131.5600000000 159 11092 22 22 1130.6600000000 1132.1600000000 1.5000000000 70 1876 2.0000000000 1 1 1131.5600000000 100.0000000000 22 100 126.6818181818 False False 77 132 78 73 417 110 115 62 87 86 160 203 81 196 79 70 109 83 114 125 193 137 11093 1145.9000000000 159 11093 22 19 1145.3000000000 1146.3400000000 1.0400000000 72 5508 1.0000000000 1 1 1145.9000000000 100.0000000000 19 100 65.9473684210 False False 55 66 62 63 58 63 61 73 80 75 62 60 82 61 62 79 66 65 60 11094 1169.2500000000 159 11094 46 35 1168.4500000000 1170.3300000000 1.8800000000 80 13293 1.0000000000 1 1 1169.2500000000 100.0000000000 35 100 80.0571428571 False False 91 64 94 77 56 102 64 62 79 154 56 93 87 99 102 83 76 82 59 81 59 82 101 67 71 75 95 68 64 75 62 82 101 67 72 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline 9605bd7c-d569-4828-ad7f-6ed100146953 Proline (1TMS) A117006 101 C8H17NO2Si True False False 1 11095 1178.6200000000 159 11095 40 40 1178.0500000000 1179.4300000000 1.3800000000 86 3774 0.8275862068 29 29 1178.6000000000 100.0000000000 40 100 722.4250000000 False False 1263 703 586 628 276 457 991 160 600 326 359 197 854 1569 1759 1120 2270 1482 156 880 679 983 212 1479 227 786 464 920 136 368 958 373 1067 937 347 320 1054 512 181 258 11096 1196.8200000000 159 11096 41 39 1196.0900000000 1197.4600000000 1.3700000000 91 3760 2.0000000000 2 3 1196.8200000000 100.0000000000 39 100 217.7179487179 False False 66 100 206 107 225 447 59 113 98 279 1029 113 133 66 117 377 103 246 79 96 120 306 148 218 140 369 633 218 80 216 70 453 89 230 59 190 312 453 128 11097 1253.0400000000 159 11097 48 48 1252.4400000000 1253.6900000000 1.2500000000 114 4352 0.9122807017 12 57 1253.0500000000 4363.9862951251 48 100 10276.9583333333 False False 9913 6317 14483 10461 9323 9237 15990 7486 4130 12935 12626 8794 9435 6920 10482 143 11767 16732 12239 15166 4924 16279 9594 12180 13654 12388 11539 17576 10130 7088 13494 8762 3316 13295 10657 15711 12045 12668 4234 15750 3432 7860 8066 7340 13193 11254 5408 6878 11098 1259.5500000000 159 11098 55 55 1259.0600000000 1259.8600000000 0.8000000000 118 7684 1.0000000000 1 1 1259.5500000000 100.0000000000 55 100 540.3090909090 False False 487 444 448 611 516 545 491 510 516 540 577 585 502 531 524 544 476 565 658 485 567 379 516 472 718 654 535 607 588 560 489 550 566 594 485 547 502 616 620 516 527 605 582 475 565 458 530 490 536 531 480 549 569 643 541 11099 1263.3500000000 159 11099 23 22 1262.6800000000 1264.0200000000 1.3400000000 118 6178 1.0000000000 1 1 1263.3500000000 100.0000000000 22 100 297.0454545454 False False 154 1143 212 329 65 105 62 456 86 499 899 197 115 152 645 264 56 408 308 194 74 112 11100 1272.4600000000 159 11100 36 27 1271.9300000000 1273.2100000000 1.2800000000 121 4350 1.0000000000 2 2 1272.5700000000 100.0000000000 27 100 85.0740740740 False False 81 88 66 84 81 63 54 97 124 129 95 98 72 55 76 105 91 67 71 81 89 116 73 83 102 72 84 11101 1286.1600000000 159 11101 48 48 1285.6500000000 1286.5700000000 0.9200000000 127 4307 1.5000000000 2 2 1286.1900000000 100.0000000000 48 100 462.6666666666 False False 346 2095 209 190 843 1012 64 135 479 140 371 353 1261 206 260 1192 1198 184 159 235 237 190 304 221 145 460 214 134 283 298 628 1111 1311 243 168 161 269 179 187 240 220 1374 1143 390 166 280 273 447 11102 1290.0400000000 159 11102 52 49 1289.6300000000 1290.8300000000 1.2000000000 128 3956 2.0000000000 1 1 1290.0400000000 100.0000000000 49 100 176.5714285714 False False 159 313 108 230 193 130 129 58 220 118 137 162 258 90 193 209 83 171 261 240 236 149 281 218 203 196 173 196 280 214 125 170 104 83 206 202 221 200 157 173 303 119 86 95 108 190 197 166 139 11103 1296.3600000000 159 11103 35 27 1295.6900000000 1297.2300000000 1.5400000000 130 1993 2.0000000000 1 2 1296.3500000000 110.4493108187 27 100 302.7037037037 False False 82 208 823 65 172 503 102 137 973 1330 117 205 86 311 130 97 427 132 104 195 325 81 166 85 629 613 75 11104 1302.0400000000 159 11104 58 48 1301.0900000000 1302.6800000000 1.5900000000 132 11513 1.0000000000 1 1 1302.0400000000 100.0000000000 48 100 191.4166666666 False False 169 335 274 128 152 144 298 153 123 59 180 129 187 90 78 413 88 183 182 218 303 74 173 98 197 183 238 107 213 97 157 187 184 114 107 177 123 285 84 188 71 204 272 1059 149 146 106 309 11105 1309.2600000000 159 11105 11 8 1308.9000000000 1309.8900000000 0.9900000000 136 10237 1.0000000000 1 1 1309.2600000000 100.0000000000 8 100 77.7500000000 False False 67 82 95 63 96 67 89 63 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 11106 1319.2400000000 159 11106 46 46 1318.9200000000 1319.8100000000 0.8900000000 140 3075 0.9473684210 56 57 1319.2300000000 109.6367741030 46 100 220.1086956521 False False 59 113 242 166 180 290 182 207 204 190 235 294 183 286 277 60 241 221 258 351 230 197 325 212 184 154 340 207 89 222 351 126 252 246 295 199 303 215 245 270 226 98 166 279 283 172 11107 1344.9900000000 159 11107 47 40 1344.4300000000 1345.6100000000 1.1800000000 153 6995 1.0000000000 1 1 1344.9900000000 100.0000000000 40 100 101.2000000000 False False 107 95 96 92 104 79 170 81 92 72 127 132 75 89 60 79 222 76 128 75 106 79 107 87 99 94 66 168 65 94 74 112 164 107 184 61 72 65 134 59 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 11108 1350.0600000000 159 11108 52 48 1349.4900000000 1350.4600000000 0.9700000000 154 4216 0.8627450980 41 51 1350.0200000000 287.3861288299 48 100 694.1250000000 False False 317 631 1021 364 410 1046 1457 479 481 102 1153 609 2879 277 158 2790 396 529 634 1272 145 437 334 699 502 1045 359 472 283 491 1051 522 779 467 299 493 388 1045 94 443 154 1979 1904 373 555 442 117 441 11109 1354.0600000000 159 11109 22 19 1353.1200000000 1354.5500000000 1.4300000000 155 14732 1.0000000000 1 1 1354.0600000000 100.0000000000 19 100 73.6315789473 False False 112 54 58 77 62 101 61 87 73 65 62 81 64 77 57 71 89 81 67 11110 1363.5100000000 159 11110 22 16 1362.8100000000 1364.5000000000 1.6900000000 159 6958 1.0000000000 2 2 1363.9600000000 100.0000000000 16 100 74.4375000000 False False 91 67 53 77 81 135 60 58 62 86 76 53 75 62 64 91 11111 1375.3300000000 159 11111 50 47 1374.7400000000 1375.6600000000 0.9200000000 163 3869 3.0000000000 1 1 1375.3300000000 100.0000000000 47 100 228.2765957446 False False 66 188 476 109 148 332 477 130 120 89 365 239 786 130 74 797 102 126 184 313 81 122 140 257 151 299 98 149 155 138 349 191 430 127 119 129 134 266 72 107 104 714 585 131 128 140 162 11112 1390.1300000000 159 11112 58 46 1389.4500000000 1390.6200000000 1.1700000000 171 9440 1.0000000000 1 1 1390.1300000000 100.0000000000 46 100 108.9565217391 False False 178 80 82 114 96 84 78 122 168 105 93 60 106 207 89 105 98 87 178 146 148 132 75 109 107 129 107 73 62 77 78 155 125 114 100 92 150 66 126 66 73 77 111 112 166 106 11113 1395.0100000000 159 11113 64 48 1394.4200000000 1395.6800000000 1.2600000000 174 8193 1.0000000000 1 1 1395.0100000000 100.0000000000 48 100 111.0208333333 False False 92 248 113 79 90 84 106 89 102 120 94 102 88 121 149 150 100 115 138 181 106 140 108 94 130 127 123 99 107 108 71 94 79 151 104 104 97 95 92 138 115 91 115 109 99 113 66 93 11114 1405.7000000000 159 11114 22 15 1405.2800000000 1406.3500000000 1.0700000000 180 4927 0.4000000000 10 10 1405.7200000000 100.0000000000 15 100 71.2666666666 False False 59 55 67 55 76 78 76 61 84 61 56 124 59 106 52 11115 1411.1100000000 159 11115 54 48 1410.6000000000 1411.7600000000 1.1600000000 182 2891 2.0000000000 1 1 1411.1100000000 100.0000000000 48 100 141.8750000000 False False 87 141 201 148 118 155 145 89 183 192 181 133 102 186 210 129 93 125 109 280 177 245 159 127 122 183 183 137 121 83 129 95 177 163 129 84 113 99 164 132 145 86 111 72 125 175 147 120 11116 1421.0600000000 159 11116 48 48 1420.8000000000 1421.4100000000 0.6100000000 188 3448 0.9090909090 11 11 1421.0400000000 100.0000000000 48 100 757.1250000000 False False 106 387 244 885 504 703 311 573 900 2101 578 729 413 1103 2093 336 311 264 460 318 2518 738 1166 433 527 408 1007 320 1058 228 842 134 834 766 1128 577 888 394 1854 750 1297 438 284 176 655 963 2022 618 11117 1455.4200000000 159 11117 64 48 1454.8100000000 1455.8000000000 0.9900000000 202 13115 1.0000000000 1 1 1455.4200000000 100.0000000000 48 100 90.5833333333 False False 77 119 106 86 78 107 105 72 96 74 82 103 91 96 60 92 69 88 122 92 53 85 95 55 103 110 96 64 111 71 109 69 90 86 102 103 93 89 108 92 102 71 97 89 111 114 86 79 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 11118 1462.9600000000 159 11118 48 48 1462.6400000000 1463.3500000000 0.7100000000 206 1008 0.8933333333 45 75 1462.9400000000 932.3291521681 48 100 2573.5625000000 False False 1672 3080 2830 2206 3113 2649 2797 3077 2110 3027 3313 2174 2469 2367 2454 4543 2234 2663 3398 4549 2687 4760 2397 2122 2226 3506 2514 1992 2100 2021 2145 1208 2088 1924 1902 2611 2241 2408 2272 3689 1906 2453 2836 1499 3133 2073 1802 2291 11119 1470.1900000000 159 11119 48 40 1469.6900000000 1470.9800000000 1.2900000000 210 11373 1.0000000000 1 1 1470.1900000000 100.0000000000 40 100 124.8000000000 False False 107 207 137 130 147 93 88 154 71 123 124 111 87 95 136 235 145 182 234 85 117 135 131 82 204 86 132 93 82 79 110 128 92 157 196 86 115 101 101 74 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 11120 1475.7300000000 159 11120 50 49 1475.2900000000 1476.4400000000 1.1500000000 211 619 0.8965517241 71 87 1475.7400000000 243.3167882762 49 100 1039.1020408163 False False 339 706 501 824 840 869 525 513 900 3037 721 89 589 686 1337 3625 815 468 664 445 644 3503 632 1593 971 612 586 1218 545 786 243 841 222 2943 1257 893 595 828 416 3062 662 2199 685 810 444 687 1080 2661 805 1f1316f2-7a32-4339-8c2a-8caa84696c95 Adipic acid Acid (Dicarboxylic) M000471 101 n- C6H10O4 InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) 124-04-9 ChEBI:30832 C06104 51faf0b4-e944-4c53-8811-03994db6257e Adipic acid (2TMS) A151006 101 C12H26O4Si2 18105-31-2 True False False 1 11121 1498.0900000000 159 11121 12 10 1497.8500000000 1498.4900000000 0.6400000000 220 7309 0.6666666666 2 3 1498.1900000000 118.7858472241 10 100 141.6000000000 False False 55 144 437 69 69 108 74 237 130 93 11122 1500.9400000000 159 11122 12 9 1500.5600000000 1501.4600000000 0.9000000000 221 7481 0.6666666666 2 3 1500.8500000000 100.0000000000 9 100 129.4444444444 False False 163 67 57 70 161 191 60 262 134 11123 1507.9200000000 159 11123 33 26 1507.0600000000 1508.3500000000 1.2900000000 226 3610 0.4117647058 4 17 1508.0400000000 236.1226566059 26 100 115.8461538461 False False 106 63 106 127 78 75 90 145 68 193 75 121 69 66 98 94 390 114 96 96 120 198 160 118 80 66 11124 1521.8100000000 159 11124 54 49 1521.1300000000 1522.3000000000 1.1700000000 232 14746 1.0000000000 1 1 1521.8100000000 100.0000000000 49 100 214.2244897959 False False 110 182 317 184 195 176 182 228 289 229 65 184 241 260 422 255 71 73 144 138 338 131 327 162 222 213 272 123 225 72 249 114 385 264 239 171 256 170 333 183 131 309 263 243 154 202 293 313 195 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate 0929c255-892a-4196-b906-54a5d809fa72 Glutamic acid (2TMS) A154002 101 C11H25NO4Si2 True False False 1 11125 1527.6400000000 159 11125 48 48 1527.1600000000 1528.0600000000 0.9000000000 234 4162 0.6896551724 11 29 1527.6400000000 921.4818629539 48 100 3516.4166666666 False False 1997 3327 1100 5294 3983 3021 1654 2881 4237 6024 2798 3396 799 5447 7831 1082 1931 2614 3011 2240 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580 546 358 1060 530 405 484 349 368 326 466 594 549 463 411 737 366 412 522 180 361 388 330 423 11129 1583.5700000000 159 11129 29 27 1582.8300000000 1583.9500000000 1.1200000000 262 2583 17.0000000000 1 1 1583.5700000000 100.0000000000 27 100 268.3703703703 False False 244 496 190 399 363 79 70 131 322 368 494 363 280 345 447 86 249 102 381 60 108 240 120 495 256 389 169 11130 1594.1000000000 159 11130 18 17 1593.7300000000 1594.4000000000 0.6700000000 269 5074 1.0000000000 1 1 1594.1000000000 100.0000000000 17 100 86.8235294117 False False 63 90 59 113 112 78 56 76 66 144 86 77 80 86 81 107 102 11131 1599.3700000000 159 11131 48 48 1599.2300000000 1599.6000000000 0.3700000000 272 3903 0.8750000000 1 16 1599.4100000000 2491.6684374348 48 100 7687.2083333333 False False 5669 7768 10910 8104 7570 7497 5071 6085 8797 8215 8385 6516 5150 7822 10313 5326 6358 6320 5580 6915 8876 7948 9625 8883 6448 6642 7906 6205 11843 6083 7978 6084 6269 9097 11512 8430 9785 5798 12075 8339 6084 9574 5952 5010 6478 8103 11755 5833 11132 1612.1200000000 159 11132 47 47 1611.5300000000 1612.5700000000 1.0400000000 276 12935 1.0000000000 1 1 1612.1200000000 100.0000000000 47 100 420.3829787234 False False 70 280 538 255 100 600 719 377 253 251 551 374 1068 189 262 1249 333 243 123 622 637 250 365 337 209 441 499 240 108 498 155 1571 513 130 338 260 345 138 165 571 990 918 100 283 703 210 327 11133 1615.8300000000 159 11133 48 48 1615.5700000000 1616.5300000000 0.9600000000 277 11880 1.0000000000 1 1 1615.8300000000 100.0000000000 48 100 708.5416666666 False False 261 318 524 1220 1194 558 276 755 868 872 848 799 382 1111 546 209 211 225 1086 531 639 362 1214 1322 1061 541 896 412 1191 699 1001 300 468 590 1302 1104 1334 903 769 1040 274 410 302 240 941 773 692 436 11134 1633.3200000000 159 11134 36 30 1632.6700000000 1633.8300000000 1.1600000000 284 10520 1.0000000000 1 1 1633.3200000000 100.0000000000 30 100 82.7666666666 False False 56 107 89 85 68 64 85 83 100 80 90 118 93 143 83 69 90 80 91 65 66 63 84 85 79 52 83 73 72 87 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 11135 1644.8500000000 159 11135 48 48 1644.5200000000 1645.1300000000 0.6100000000 289 827 0.7111111111 14 45 1644.8600000000 320.8297805630 48 100 1074.7916666666 False False 1420 1762 1075 769 1320 1050 1560 951 662 483 1174 1076 1307 597 311 1345 1748 1744 1545 2121 533 1074 640 1209 908 1708 649 1207 639 1516 1340 1237 457 344 749 1416 778 1558 387 1447 158 1386 1222 1364 1946 765 327 606 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 11136 1664.9600000000 159 11136 48 48 1664.6500000000 1665.4700000000 0.8200000000 296 2415 0.8000000000 10 60 1665.0100000000 1789.8642610473 48 100 4652.7500000000 False False 1212 2411 9906 5105 3832 6354 3870 3704 3767 4395 5096 4166 6679 4765 5752 6571 2391 3100 2514 4523 6804 3140 7724 8107 3861 3481 6389 1737 2522 1496 7978 1209 9739 6658 4344 4509 5401 3747 3924 3456 4804 6538 5208 684 4331 7444 5428 2556 11137 1681.1700000000 159 11137 52 45 1680.2100000000 1681.7500000000 1.5400000000 304 6154 1.0000000000 1 1 1681.1700000000 100.0000000000 45 100 95.2000000000 False False 84 200 126 98 67 77 95 88 110 100 77 76 122 104 118 103 92 130 84 81 102 96 86 67 103 98 100 97 96 87 68 99 64 66 73 140 124 90 121 52 98 79 87 80 79 11138 1698.8200000000 159 11138 61 50 1698.1600000000 1699.6300000000 1.4700000000 315 3189 2.0000000000 1 1 1698.8200000000 100.0000000000 50 100 104.4800000000 False False 150 264 178 78 80 112 83 99 102 61 113 65 117 61 141 62 212 106 72 117 144 73 78 108 103 98 99 74 78 109 112 175 114 118 86 74 103 86 69 70 54 63 76 107 62 124 144 131 150 69 11139 1704.8700000000 159 11139 8 8 1704.7700000000 1705.1400000000 0.3700000000 318 6056 0.6666666666 2 3 1704.8700000000 100.0000000000 8 100 96.6250000000 False False 90 61 90 61 247 72 87 65 11140 1707.8000000000 159 11140 52 52 1707.5300000000 1708.0000000000 0.4700000000 319 13099 1.0000000000 1 1 1707.8000000000 100.0000000000 52 100 607.3076923076 False False 677 738 707 686 397 671 689 451 623 470 504 761 346 456 467 668 729 722 598 589 512 441 442 772 673 755 734 583 665 670 688 413 730 596 706 602 556 685 708 740 338 723 730 488 593 425 697 625 627 407 673 634 11141 1716.0000000000 159 11141 16 16 1715.8100000000 1716.3100000000 0.5000000000 322 4906 2.0000000000 1 1 1716.0000000000 100.0000000000 16 100 75.4375000000 False False 70 76 76 85 67 63 69 74 60 67 81 72 117 74 73 83 c58e0717-cc79-44c4-84ae-5874893a1364 NA A174005 101 True False False 1 11142 1720.4600000000 159 11142 50 46 1719.9000000000 1720.8700000000 0.9700000000 324 3107 0.6666666666 25 30 1720.4500000000 119.0901978559 46 100 209.4782608695 False False 249 149 286 155 201 211 236 326 193 291 264 181 163 120 123 223 252 222 521 74 144 126 441 295 192 235 375 147 263 261 209 106 226 100 215 177 254 80 195 90 145 184 252 195 122 167 11143 1725.3500000000 159 11143 9 7 1724.7300000000 1725.8800000000 1.1500000000 327 7143 1.0000000000 1 2 1725.6400000000 100.3749502826 7 100 96.8571428571 False False 151 111 61 92 101 69 93 11144 1736.9400000000 159 11144 52 44 1736.4900000000 1737.4600000000 0.9700000000 331 2619 3.0000000000 1 1 1736.9400000000 100.0000000000 44 100 97.7500000000 False False 105 237 132 78 105 90 84 86 97 95 109 113 88 109 121 138 136 90 102 103 128 106 86 116 118 74 83 73 94 68 71 84 96 105 76 53 101 72 90 100 74 62 84 69 11145 1745.4800000000 159 11145 50 48 1745.1500000000 1745.8000000000 0.6500000000 333 2225 0.2500000000 16 20 1745.4800000000 518.5373468911 48 100 293.6041666666 False False 289 151 331 282 218 325 374 460 301 103 338 377 310 267 195 209 301 334 336 692 111 183 264 489 353 240 312 523 259 280 433 319 182 356 262 284 262 376 211 303 220 218 273 94 366 248 238 241 11146 1752.7900000000 159 11146 65 50 1751.9600000000 1753.4800000000 1.5200000000 335 4702 0.6666666666 2 3 1752.6700000000 105.2085163619 50 100 98.1200000000 False False 144 290 102 86 85 96 84 87 121 85 110 69 78 78 86 52 93 74 189 107 327 78 104 73 106 85 96 90 74 86 161 69 139 74 62 72 63 59 73 94 97 88 63 90 96 118 56 60 62 75 11147 1756.6900000000 159 11147 49 37 1756.0500000000 1757.3700000000 1.3200000000 337 14989 1.0000000000 1 1 1756.6900000000 100.0000000000 37 100 110.1081081081 False False 126 157 89 101 69 83 132 131 86 154 124 90 86 146 195 107 87 68 124 111 107 81 184 129 128 167 62 67 88 103 89 132 120 105 96 77 73 11148 1765.4800000000 159 11148 34 26 1764.9100000000 1766.0800000000 1.1700000000 339 11107 2.0000000000 1 1 1765.4800000000 100.0000000000 26 100 93.1923076923 False False 122 86 61 85 84 63 186 178 66 122 132 88 72 81 93 97 108 69 55 74 65 63 75 77 96 125 11149 1774.9700000000 159 11149 25 18 1773.9200000000 1775.4900000000 1.5700000000 340 10621 1.0000000000 1 1 1774.9700000000 100.0000000000 18 100 75.3888888888 False False 73 109 59 75 86 79 52 106 77 84 76 63 65 55 76 72 89 61 11150 1789.5900000000 159 11150 49 48 1789.1600000000 1789.8300000000 0.6700000000 345 2712 2.0000000000 1 1 1789.5900000000 100.0000000000 48 100 292.9166666666 False False 117 177 102 300 233 408 227 308 242 404 302 367 357 337 359 289 111 263 331 265 461 266 383 241 327 276 324 278 383 119 372 120 448 269 257 213 377 255 373 371 369 264 297 126 298 352 383 359 8f5d336a-442d-434a-9fb0-e400ff74e343 Citric acid Acid (Tricarboxylic) M000069 101 no C6H8O7 InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) 77-92-9 ChEBI:30769 C00158 citrate 5cb91881-3359-4fbb-a8e4-dd2f007f01ba Citric acid (4TMS) A182004 101 C18H40O7Si4 True False False 1 11151 1802.5500000000 159 11151 46 46 1801.8100000000 1803.0200000000 1.2100000000 347 2940 0.8550724637 55 69 1802.5500000000 286.8929230317 46 100 2356.6304347826 False False 1376 1921 2603 2642 1675 1830 3243 4398 2346 2395 1299 2725 4712 1586 3089 1271 1480 1616 5107 2089 3172 3219 1179 1957 3034 1993 2149 1171 1730 685 3979 2442 1811 1543 2140 1239 4633 1728 2703 1454 1993 2577 2095 3233 3403 1740 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 11152 1811.5500000000 159 11152 48 48 1811.2800000000 1812.3700000000 1.0900000000 348 162 0.9237288135 7 118 1811.6000000000 22085.0447474627 48 100 173599.1041666670 False False 163835 160331 167291 149189 161729 151337 161906 164359 192472 225510 163968 153246 160862 174418 259196 164126 165574 162484 162097 163555 228971 162768 193426 165372 155808 150697 179213 161806 164556 160355 151446 162820 226070 171087 177007 161973 172622 169341 229212 165416 205842 153519 164896 164962 160924 183322 194592 167249 11153 1814.1100000000 159 11153 9 9 1813.7800000000 1814.4500000000 0.6700000000 348 3471 1.0000000000 1 1 1814.1100000000 100.0000000000 9 100 66578.4444444444 False False 6994 16236 84515 99968 48514 73995 81370 77188 110426 11154 1815.6900000000 159 11154 30 30 1814.9200000000 1816.7600000000 1.8400000000 348 265 12.0000000000 1 1 1815.6900000000 100.0000000000 30 100 117419.2666666670 False False 131753 18886 121289 17297 112301 23470 130198 126457 124307 125617 162539 120760 160479 117411 156934 147295 127143 114552 125365 126948 117533 99366 136576 126873 130924 122572 107503 118011 135600 136619 11155 1825.3600000000 159 11155 266 44 1817.8200000000 1830.9400000000 13.1200000000 352 13147 1.0000000000 1 1 1825.3600000000 100.0000000000 44 100 3708.2727272727 False False 170 157340 198 84 138 85 128 114 99 103 95 90 107 87 64 126 155 137 138 544 77 158 91 149 110 107 84 128 74 172 181 192 114 82 149 84 136 106 99 134 478 89 86 82 11156 1833.7200000000 159 11156 36 27 1832.0400000000 1835.1200000000 3.0800000000 353 12638 1.0000000000 1 1 1833.7200000000 100.0000000000 27 100 86.0000000000 False False 94 103 161 72 72 63 91 90 64 62 74 148 96 124 73 64 83 70 88 81 93 74 108 95 56 66 57 11157 1835.6700000000 159 11157 8 8 1835.4500000000 1835.8500000000 0.4000000000 355 11391 1.0000000000 1 1 1835.6700000000 100.0000000000 8 100 101.7500000000 False False 59 95 224 90 85 77 81 103 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 11158 1839.8500000000 159 11158 48 48 1839.3900000000 1840.3700000000 0.9800000000 358 1898 0.7540983606 25 61 1839.8300000000 612.6565052001 48 100 2107.7916666666 False False 1633 3877 1868 1705 2465 2572 2098 2166 748 1713 3246 2305 2616 2324 1913 2371 2261 2323 2276 1845 1479 2935 2578 3609 1890 1982 2203 2371 1748 2236 2164 1264 1455 1698 2169 2500 2517 1627 1049 2225 1190 2217 2809 611 2566 2786 1231 1740 11159 1844.7100000000 159 11159 15 12 1843.6800000000 1845.2700000000 1.5900000000 360 8941 1.0000000000 1 1 1844.7100000000 100.0000000000 12 100 96.8333333333 False False 71 66 79 77 353 79 74 59 85 72 57 90 11160 1848.5200000000 159 11160 63 48 1847.5100000000 1849.2600000000 1.7500000000 362 2205 2.0000000000 1 1 1848.5200000000 100.0000000000 48 100 346.0208333333 False False 499 1516 549 156 169 229 139 306 127 402 179 105 311 358 297 322 2472 494 183 106 508 119 204 304 193 164 276 461 73 549 179 403 523 139 224 227 223 199 444 235 250 267 142 377 203 270 350 184 76037b46-b962-4873-a9ff-3ff75f8fc503 NA A187005 101 True False False 1 11161 1854.5000000000 159 11161 48 48 1854.0200000000 1854.8300000000 0.8100000000 365 2295 0.6666666666 6 24 1854.6800000000 756.9911050884 48 100 1951.1250000000 False False 2193 4559 2346 1922 1871 1833 1974 2456 1244 1242 2528 1743 2140 1657 1300 2665 2040 2679 2186 1559 1444 2673 1642 2109 2056 1977 1845 2436 1597 2158 2197 2334 1183 1986 1581 2164 1569 2194 1152 2312 864 2018 2291 1732 1920 1821 1111 1151 11162 1866.2200000000 159 11162 60 49 1865.5900000000 1866.8000000000 1.2100000000 370 3834 2.0000000000 1 1 1866.2200000000 100.0000000000 49 100 227.8571428571 False False 180 310 264 152 224 350 190 298 141 227 318 187 235 248 301 229 243 299 221 260 247 285 236 501 127 213 195 293 124 225 237 98 230 249 197 290 302 191 144 217 51 126 180 273 81 295 319 236 126 11163 1874.6000000000 159 11163 50 48 1873.9400000000 1875.0300000000 1.0900000000 372 13767 1.0000000000 1 1 1874.6000000000 100.0000000000 48 100 472.1458333333 False False 826 1727 762 272 147 209 239 369 125 362 268 202 357 285 339 400 3085 1694 224 224 546 257 249 559 131 232 331 1127 121 733 109 675 635 151 229 370 221 256 463 306 288 324 180 846 308 306 365 229 11164 1878.0900000000 159 11164 13 13 1877.8400000000 1878.4000000000 0.5600000000 372 10688 1.0000000000 1 1 1878.0900000000 100.0000000000 13 100 92.2307692307 False False 139 83 68 78 188 76 81 84 75 115 84 64 64 11165 1892.3400000000 159 11165 44 34 1891.4200000000 1892.8800000000 1.4600000000 379 9463 1.0000000000 1 1 1892.3400000000 100.0000000000 34 100 90.0294117647 False False 66 95 143 85 85 108 153 74 146 82 90 63 124 89 72 71 170 64 76 84 116 60 98 63 80 68 75 76 84 83 57 90 70 101 11166 1900.4400000000 159 11166 76 51 1899.4000000000 1901.4000000000 2.0000000000 382 8182 1.0000000000 1 1 1900.4400000000 100.0000000000 51 100 137.2156862745 False False 112 233 108 159 132 105 142 146 88 122 115 105 96 119 137 105 192 68 85 86 133 368 146 163 189 193 70 151 170 112 174 196 155 113 96 131 177 156 180 163 91 194 69 53 167 142 112 104 155 89 131 11167 1912.6000000000 159 11167 48 48 1911.9900000000 1913.3100000000 1.3200000000 386 5309 0.3636363636 7 11 1912.5700000000 428.9249396089 48 100 510.9791666666 False False 161 394 628 489 531 537 492 613 470 567 670 411 518 568 568 832 485 830 603 463 557 709 635 478 495 539 599 617 514 172 464 169 595 593 419 511 423 436 619 640 309 460 629 312 484 523 476 320 11168 1929.5000000000 159 11168 77 44 1928.4600000000 1930.6900000000 2.2300000000 391 55 1.0000000000 1 1 1929.5000000000 100.0000000000 44 100 94.2727272727 False False 81 97 58 80 81 99 88 60 77 106 113 67 94 106 94 73 80 81 149 117 79 136 113 78 87 70 94 126 113 103 94 119 106 97 60 95 84 83 100 124 120 111 78 77 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 11169 1939.9400000000 159 11169 48 48 1939.3200000000 1940.4500000000 1.1300000000 397 1378 0.7956204379 5 137 1939.9200000000 25547.0217267742 48 100 131149.6666666670 False False 151901 225854 113448 100769 127279 118159 174880 200926 64519 41872 141659 122743 188385 92732 36240 242791 109851 229857 230319 258761 40032 237085 72191 141683 160796 221191 78987 228256 97321 135770 98387 134536 34359 84192 104656 170130 92671 188649 34358 223978 28463 118386 131906 122672 138302 73788 26799 102695 11170 1961.7800000000 159 11170 21 14 1960.5800000000 1962.3200000000 1.7400000000 403 4819 0.6000000000 4 5 1961.7800000000 111.4208909588 14 100 81.0000000000 False False 82 150 143 80 67 85 57 80 56 67 59 75 53 80 11171 1977.1900000000 159 11171 50 48 1976.7400000000 1977.7700000000 1.0300000000 407 132 6.5000000000 2 2 1977.2000000000 100.0000000000 48 100 191.8541666666 False False 142 287 193 188 183 232 180 203 170 219 194 221 225 192 226 250 139 207 164 126 236 243 226 212 180 202 218 210 189 147 147 145 176 170 195 210 192 146 211 226 100 199 195 242 143 224 133 151 c48e2479-ae80-43fd-8aeb-fc691d866f5b NA A199009 101 C22H54O6Si5 True False False 1 11172 1986.7600000000 159 11172 48 48 1986.4000000000 1987.0900000000 0.6900000000 411 683 0.6666666666 3 24 1986.7200000000 1101.8401158565 48 100 2868.6041666666 False False 3469 6935 3375 2303 2736 2490 3436 4120 1385 1042 3345 2440 3736 1804 781 5253 3409 5345 4959 5887 851 4871 1733 3193 3241 4403 1859 4501 2132 3358 2388 3134 758 1718 2046 3429 1998 3519 804 3870 679 2411 2899 2959 2632 1455 651 1951 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 11173 1997.4200000000 159 11173 46 46 1997.0400000000 1997.8800000000 0.8400000000 413 453 0.8606557377 87 122 1997.3900000000 244.8544761142 46 100 1071.7608695652 False False 1676 2714 649 870 878 1127 1258 409 836 1518 1047 1055 670 942 1235 2273 1157 1080 1066 1743 887 1447 754 1093 856 1470 1001 1037 914 1052 938 579 777 1004 770 851 937 1347 461 948 1253 1556 999 851 677 639 11174 2044.2000000000 159 11174 65 55 2043.2700000000 2044.9100000000 1.6400000000 429 8683 1.0000000000 1 1 2044.2000000000 100.0000000000 55 100 184.1818181818 False False 169 141 184 194 126 168 179 172 196 208 135 216 168 176 159 125 111 159 277 135 177 118 159 173 193 174 184 770 169 203 118 130 174 124 169 180 151 177 201 188 170 197 216 212 143 225 233 151 176 169 188 193 178 222 127 16096f13-be3a-44d0-88e0-01d116e70779 beta-D-Galactopyranoside, 1-isopropyl-, 1-thio- M001041 101 C9H18O5S InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1 CHEBI:61448 a0e04178-c333-452d-ae85-d3e65dc27cc1 beta-D-Galactopyranoside, 1-isopropyl-, 1-thio- (4TMS) A205010 101 C21H50O5SSi4 True False False 1 11175 2061.6500000000 159 11175 17 12 2060.8300000000 2062.4200000000 1.5900000000 435 3240 0.6666666666 6 6 2061.6800000000 100.0000000000 12 100 77.8333333333 False False 59 94 63 93 86 60 95 90 93 69 80 52 11176 2070.7600000000 159 11176 48 48 2070.4700000000 2071.0700000000 0.6000000000 438 2804 0.8369565217 60 92 2070.8100000000 245.6299993719 48 100 556.5833333333 False False 521 987 553 611 586 515 628 590 473 501 556 528 632 612 368 747 601 659 628 700 417 673 644 752 480 583 588 678 562 376 586 458 341 509 485 541 522 568 420 754 301 571 534 494 543 477 347 516 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 11177 2078.5400000000 159 11177 48 48 2077.9400000000 2078.8900000000 0.9500000000 441 3994 0.8066298342 73 181 2078.5000000000 983.7648277976 48 100 3705.1875000000 False False 2024 4646 1880 3585 3592 3671 5000 4139 3311 3340 3282 3930 4877 4203 2646 5497 1997 4932 4765 5112 2958 4846 3684 4359 4766 4488 3552 5258 3646 2802 3497 1871 2901 3267 4249 4408 4099 3823 2849 5056 2072 4036 3536 1952 3509 3496 2356 4084 11178 2089.7900000000 159 11178 50 48 2089.3100000000 2090.3400000000 1.0300000000 445 879 13.0000000000 1 1 2089.7900000000 100.0000000000 48 100 336.4583333333 False False 505 1008 423 336 261 314 358 351 189 269 418 310 352 297 308 377 602 288 384 258 312 352 310 375 306 301 307 360 280 410 284 443 318 278 240 325 309 214 274 342 216 292 388 205 309 320 243 229 11179 2130.2600000000 159 11179 50 48 2129.9200000000 2130.9200000000 1.0000000000 456 2656 33.0000000000 1 1 2130.2600000000 100.0000000000 48 100 270.9791666666 False False 302 264 274 254 255 255 272 289 277 239 310 288 302 241 253 279 319 279 317 308 273 348 255 290 228 266 315 290 319 226 242 297 237 256 253 297 279 292 251 301 192 258 227 230 258 257 241 252 11180 2136.8100000000 159 11180 48 48 2136.2400000000 2137.1800000000 0.9400000000 457 1624 0.9180327868 37 61 2136.8000000000 290.7513458702 48 100 13667.6041666667 False False 13945 8876 13893 14369 13108 14696 13906 14149 14202 14245 14558 14361 13799 14240 15006 12640 12746 13702 12930 12309 14465 13768 13745 12463 14312 12809 13018 13716 15153 13111 13439 14574 13409 14130 14339 14574 14054 14402 13913 11881 10328 13806 13037 13563 15622 14615 13910 14209 11181 2151.4900000000 159 11181 34 22 2150.8400000000 2152.4800000000 1.6400000000 462 9934 0.5000000000 2 4 2151.5000000000 119.1954851510 22 100 75.6818181818 False False 126 90 94 70 69 89 62 81 68 95 87 83 69 57 63 70 60 68 71 57 63 73 11182 2199.4100000000 159 11182 82 50 2198.4500000000 2200.8000000000 2.3500000000 475 6582 1.0000000000 1 1 2199.4100000000 100.0000000000 50 100 113.1000000000 False False 84 184 123 167 114 86 132 130 118 81 148 80 109 111 94 92 161 69 135 175 152 181 81 95 66 118 90 77 128 172 125 119 127 67 80 139 113 110 100 114 114 91 67 110 99 116 126 111 100 74 11183 2216.3800000000 159 11183 40 32 2215.1900000000 2217.2400000000 2.0500000000 477 4856 1.0000000000 1 1 2216.3800000000 100.0000000000 32 100 76.6562500000 False False 70 116 61 62 66 65 86 72 70 103 90 108 59 62 79 107 114 91 65 62 65 57 83 57 63 57 71 69 93 76 81 73 11184 2240.7400000000 159 11184 7 7 2240.3900000000 2240.8600000000 0.4700000000 483 3268 1.2500000000 7 8 2240.8200000000 116.8404749821 7 100 380.7142857142 False False 290 417 353 424 465 385 331 11185 2242.9400000000 159 11185 45 45 2242.5000000000 2243.3500000000 0.8500000000 483 3310 3.0000000000 1 1 2242.9400000000 100.0000000000 45 100 1132.8000000000 False False 1081 1329 998 810 1099 939 1411 1112 1497 1413 898 1119 1168 1348 1503 963 1429 1174 1401 1454 1265 1095 946 1126 1102 968 1116 877 1221 907 1220 1130 1299 1087 984 1108 1112 1173 977 971 893 1123 1131 1006 993 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 11186 2278.1700000000 159 11186 49 49 2277.5000000000 2278.6100000000 1.1100000000 492 1494 0.8173913043 51 115 2278.2100000000 1110.4509864167 49 100 6504.4693877551 False False 6260 6025 6506 6761 7216 6436 7022 7025 6632 6757 6903 6654 7090 6967 6132 6678 6854 7419 7170 6732 6513 7563 6585 7467 6496 7357 7050 7013 7028 5012 6841 5489 5650 7126 6825 7286 6411 6931 6063 6883 4263 68 7226 7055 4609 6743 6671 6196 7060 11187 2283.6300000000 159 11187 48 48 2282.9300000000 2284.4200000000 1.4900000000 493 2518 41.0000000000 1 1 2283.6300000000 100.0000000000 48 100 669.6875000000 False False 608 1049 677 638 711 709 814 704 641 579 767 657 739 607 292 958 780 785 735 991 571 794 448 871 603 756 690 702 649 518 631 622 495 608 580 712 708 602 442 907 360 693 723 547 666 714 555 537 11188 2293.6000000000 159 11188 56 46 2292.6400000000 2294.2700000000 1.6300000000 499 3885 2.0000000000 1 1 2293.6000000000 100.0000000000 46 100 110.6521739130 False False 106 186 79 99 85 104 123 87 89 119 122 93 125 143 104 151 123 164 83 133 140 133 117 145 110 137 114 79 114 73 73 112 106 110 100 118 83 125 59 103 136 76 104 94 91 120 11189 2326.4300000000 159 11189 52 48 2325.1600000000 2327.2800000000 2.1200000000 505 18 3.0000000000 3 5 2326.5200000000 191.9607895899 48 100 343.4583333333 False False 576 351 119 181 435 181 91 1048 663 419 66 264 1166 161 664 95 534 182 216 810 104 157 213 262 267 187 854 219 462 105 435 229 1072 180 191 167 85 202 173 139 117 311 495 160 320 981 96 81 11190 2351.9400000000 159 11190 54 48 2351.1200000000 2352.5300000000 1.4100000000 514 3644 2.3750000000 4 8 2351.9600000000 500.5353774827 48 100 250.7708333333 False False 427 899 703 158 222 157 172 220 188 179 273 170 204 187 122 179 633 256 220 271 218 300 265 285 127 242 246 276 153 350 182 420 205 148 160 191 147 180 208 269 132 242 223 376 100 260 135 157 11191 2397.2700000000 159 11191 49 49 2396.7000000000 2397.7800000000 1.0800000000 524 5969 1.0000000000 1 1 2397.2700000000 100.0000000000 49 100 567.5714285714 False False 603 1038 651 557 452 587 547 593 473 613 581 79 533 603 568 589 649 599 634 568 740 619 672 612 612 432 514 659 596 526 598 546 610 582 639 474 520 503 578 605 580 324 567 561 521 545 589 541 429 11192 2470.3300000000 159 11192 12 11 2469.7800000000 2470.6700000000 0.8900000000 543 6095 2.0000000000 1 1 2470.3300000000 100.0000000000 11 100 68.3636363636 False False 74 55 69 71 80 72 62 63 78 64 64 11193 2548.2200000000 159 11193 10 10 2547.8000000000 2548.7300000000 0.9300000000 555 13483 1.0000000000 1 1 2548.2200000000 100.0000000000 10 100 65.5000000000 False False 60 68 56 72 80 53 65 64 60 77 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 11194 2616.6400000000 159 11194 47 47 2616.0500000000 2617.1600000000 1.1100000000 569 1103 0.9310344827 51 87 2616.6300000000 820.3504855124 47 100 6087.0425531914 False False 6343 5765 6138 5506 5626 6221 5374 5689 7598 6977 5298 6241 5801 6006 8039 5763 6121 5715 5710 5867 7103 5823 6858 5459 5278 5463 6102 5860 6791 5787 5517 6335 7405 6652 5138 5661 5547 5545 7556 5377 5177 6026 5940 6021 6453 7568 5851 11195 2619.7900000000 159 11195 17 17 2619.0800000000 2620.7200000000 1.6400000000 569 1138 1.6666666666 2 3 2619.6200000000 702.9722270265 17 100 3777.2941176470 False False 1247 3192 6418 5503 617 3423 6930 3037 1558 6210 1503 6405 2794 2588 3505 6548 2736 11196 2621.6300000000 159 11196 17 17 2621.3400000000 2622.4800000000 1.1400000000 569 1180 5.5000000000 2 2 2621.6300000000 100.0000000000 17 100 4432.8235294117 False False 2709 4842 4675 4780 5031 4827 4762 5409 4752 5141 945 5126 4570 4896 3740 4609 4544 11197 2657.2500000000 159 11197 61 45 2656.3000000000 2658.5800000000 2.2800000000 580 3411 1.0000000000 1 3 2657.2500000000 106.1904439159 45 100 105.9333333333 False False 99 190 126 69 118 110 111 120 69 89 107 95 106 66 106 81 117 155 89 155 79 83 88 105 94 111 77 117 73 146 139 135 89 62 129 82 114 58 99 105 105 133 165 88 113 11198 2684.5700000000 159 11198 9 8 2684.1200000000 2684.8300000000 0.7100000000 588 3962 1.0000000000 1 1 2684.5700000000 100.0000000000 8 100 69.3750000000 False False 69 62 83 61 67 61 88 64 11199 2691.4400000000 159 11199 22 18 2690.8900000000 2692.3100000000 1.4200000000 590 3716 0.2000000000 5 15 2691.8000000000 162.7854246096 18 100 108.5555555555 False False 129 295 154 64 63 76 143 99 109 118 76 64 97 120 124 60 68 95 11200 2698.0100000000 159 11200 23 22 2697.0500000000 2698.6300000000 1.5800000000 593 12909 1.0000000000 1 1 2698.0100000000 100.0000000000 22 100 73.9090909090 False False 74 104 73 68 54 86 83 84 76 77 95 62 64 61 57 104 58 51 81 93 65 56 11201 2705.5400000000 159 11201 8 8 2705.3900000000 2705.6500000000 0.2600000000 594 11987 1.0000000000 1 1 2705.5400000000 100.0000000000 8 100 96.1250000000 False False 196 96 101 62 92 70 67 85 11202 2719.7600000000 159 11202 55 42 2719.1100000000 2720.6100000000 1.5000000000 598 981 4.0000000000 1 1 2719.7600000000 100.0000000000 42 100 100.8571428571 False False 67 99 95 111 143 113 81 105 106 125 109 116 103 84 100 96 88 127 57 89 106 111 190 74 92 85 79 81 59 85 127 109 126 78 91 129 82 94 107 97 86 134 11203 2731.2300000000 159 11203 48 48 2730.7000000000 2731.7300000000 1.0300000000 600 2465 0.3333333333 2 15 2731.2500000000 671.7539076493 48 100 423.2291666666 False False 514 969 553 374 462 337 516 675 207 199 525 400 563 282 174 696 565 606 761 631 158 771 249 317 457 580 272 398 368 562 359 610 110 333 314 530 323 463 120 587 76 392 539 406 387 238 130 257 11204 2743.2600000000 159 11204 49 42 2742.6500000000 2744.1800000000 1.5300000000 602 8471 1.0000000000 1 1 2743.2600000000 100.0000000000 42 100 156.6428571428 False False 266 560 344 97 117 97 137 165 78 161 97 110 82 190 317 235 183 276 125 71 221 107 145 74 175 102 230 114 262 67 87 113 110 122 63 145 114 124 238 115 78 65 11205 2748.2400000000 159 11205 13 13 2747.7700000000 2748.6500000000 0.8800000000 604 6981 1.0000000000 1 1 2748.2400000000 100.0000000000 13 100 82.4615384615 False False 140 80 72 91 82 89 87 98 57 70 94 58 54 11206 2760.9400000000 159 11206 28 25 2760.0100000000 2761.7900000000 1.7800000000 609 5269 1.0000000000 1 1 2760.9400000000 100.0000000000 25 100 97.4800000000 False False 122 267 149 77 70 63 92 165 72 96 121 73 55 87 72 111 121 69 80 76 76 69 68 125 61 11207 2798.8400000000 159 11207 58 55 2798.2100000000 2799.3700000000 1.1600000000 617 443 13.0000000000 1 1 2798.8400000000 100.0000000000 55 100 799.9636363636 False False 725 432 899 773 616 659 613 161 1019 1024 768 759 399 1335 148 1129 1232 448 1566 351 616 1124 699 837 1132 1004 1098 802 1398 509 284 873 1293 641 297 1168 1097 1075 660 548 939 980 1023 711 667 1077 752 154 684 625 242 1329 1318 953 333 11208 2817.2200000000 159 11208 41 32 2816.2500000000 2817.9800000000 1.7300000000 620 3293 2.0000000000 1 1 2817.2200000000 100.0000000000 32 100 128.8125000000 False False 123 86 64 132 233 206 112 103 105 79 235 211 67 188 57 92 188 99 214 112 56 125 91 240 57 94 86 85 67 165 105 245 11209 2818.7200000000 159 11209 7 7 2818.2900000000 2819.0600000000 0.7700000000 621 12621 1.0000000000 1 1 2818.7200000000 100.0000000000 7 100 94.5714285714 False False 72 56 114 83 154 124 59 11210 2856.0800000000 159 11210 12 11 2855.8400000000 2856.4800000000 0.6400000000 634 9265 1.0000000000 1 1 2856.0800000000 100.0000000000 11 100 69.4545454545 False False 54 90 64 66 69 79 60 61 70 82 69 11211 2882.8400000000 159 11211 47 45 2881.8300000000 2883.5800000000 1.7500000000 641 7870 1.0000000000 1 1 2882.8400000000 100.0000000000 45 100 192.4000000000 False False 185 331 158 165 192 202 261 295 117 245 170 199 163 63 267 144 265 353 339 75 339 119 190 204 288 157 199 135 179 167 214 134 115 206 130 280 57 270 157 243 158 228 90 55 155 11212 2903.3200000000 159 11212 28 22 2902.5600000000 2904.4900000000 1.9300000000 644 6349 1.0000000000 1 1 2903.3200000000 100.0000000000 22 100 69.9090909090 False False 57 79 69 64 65 53 57 65 80 80 57 123 73 65 87 57 72 67 61 76 74 57 11213 3071.7600000000 159 11213 36 30 3071.0100000000 3072.9500000000 1.9400000000 670 2115 0.0975609756 26 41 3071.9000000000 151.8289181355 30 100 83.9000000000 False False 72 163 127 82 93 63 91 64 60 75 125 87 85 87 57 134 63 78 60 74 115 86 88 80 59 62 59 86 85 57 11214 3323.6200000000 159 11214 50 39 3322.7200000000 3324.7500000000 2.0300000000 754 2905 2.0000000000 1 1 3323.6200000000 100.0000000000 39 100 110.7435897435 False False 107 159 138 70 94 125 80 190 57 67 108 96 116 90 177 113 112 94 166 100 108 61 65 107 69 109 122 76 125 139 90 208 83 76 73 73 168 138 170 11215 956.3800000000 160 11215 12 12 955.8800000000 957.1600000000 1.2800000000 1 13363 1.0000000000 1 1 956.3800000000 100.0000000000 12 100 64.2500000000 False False 58 60 58 59 70 104 64 52 64 64 57 61 11216 964.3200000000 160 11216 58 52 963.8000000000 965.2300000000 1.4300000000 6 12024 1.0000000000 1 1 964.3200000000 100.0000000000 52 100 153.9230769230 False False 127 189 91 199 150 123 98 89 166 139 129 179 163 165 177 98 168 196 214 202 177 173 154 151 201 151 156 117 90 164 203 189 174 134 130 88 152 167 178 189 162 153 215 150 125 131 96 180 177 184 132 99 11217 969.6000000000 160 11217 55 55 969.2800000000 970.7700000000 1.4900000000 8 7285 1.0000000000 4 8 969.6200000000 234.4237187421 55 100 1071.2181818181 False False 1261 1034 612 1319 1210 854 548 937 1367 1705 602 1030 1002 1051 1040 1301 489 1151 1621 473 1286 1302 1361 1197 1211 1244 1266 1198 1329 1049 663 1265 1234 1143 1168 905 759 691 1194 1213 1344 1204 1307 1149 1245 1191 821 907 363 487 1114 1329 1117 1417 637 11218 984.6600000000 160 11218 54 42 984.0000000000 985.6100000000 1.6100000000 9 9936 1.0000000000 1 1 984.6600000000 100.0000000000 42 100 103.3809523809 False False 119 83 149 66 91 86 88 76 88 92 78 153 71 61 134 58 83 138 87 132 135 73 73 140 168 94 72 128 100 103 150 87 122 124 125 94 105 62 81 137 115 121 11219 999.1300000000 160 11219 11 8 998.6100000000 999.4800000000 0.8700000000 17 4655 0.3333333333 6 6 999.5200000000 100.0000000000 8 100 116.0000000000 False False 104 109 85 123 175 150 104 78 11220 1006.0000000000 160 11220 54 51 1005.5400000000 1007.2500000000 1.7100000000 20 7033 1.0000000000 1 1 1006.0000000000 100.0000000000 51 100 192.7254901960 False False 151 124 105 118 189 137 73 805 149 195 581 198 681 124 487 148 70 151 59 249 105 84 237 179 60 69 184 230 167 79 101 103 227 110 204 240 121 97 100 153 112 100 188 164 781 62 102 307 113 89 167 11221 1014.6800000000 160 11221 56 55 1014.2100000000 1015.1800000000 0.9700000000 24 4265 1.0000000000 2 3 1014.6200000000 145.6373597856 55 100 405.8545454545 False False 453 397 373 526 433 396 311 341 488 431 423 431 416 321 469 407 464 437 491 286 413 495 451 402 382 413 444 399 396 399 341 397 413 468 414 402 463 443 440 464 434 430 435 453 448 309 306 258 273 283 350 445 363 442 360 11222 1019.2200000000 160 11222 54 54 1017.8100000000 1020.7200000000 2.9100000000 24 6499 4.0000000000 1 1 1019.2200000000 100.0000000000 54 100 1060.9259259259 False False 1144 522 1322 1147 617 740 1174 1299 1119 996 1237 993 1203 1197 1128 616 908 1169 654 1157 1318 1261 867 1212 1288 1237 1284 1392 924 842 1265 1437 1132 960 823 948 613 1168 868 1269 1347 1443 1149 990 969 991 1129 649 720 878 1127 1436 1213 799 11223 1104.2400000000 160 11223 58 50 1103.7900000000 1105.1500000000 1.3600000000 56 4484 1.4000000000 2 5 1104.2400000000 458.6499411653 50 100 305.9400000000 False False 113 100 223 139 135 146 141 1192 231 626 534 187 1046 1380 113 110 112 61 983 144 100 130 601 96 174 121 167 105 98 211 194 81 206 125 522 119 88 94 131 448 131 694 375 1091 90 74 550 65 532 168 11224 1128.8300000000 160 11224 10 10 1128.3900000000 1129.0600000000 0.6700000000 69 12706 1.0000000000 1 1 1128.8300000000 100.0000000000 10 100 198.6000000000 False False 304 59 109 188 372 356 143 175 103 177 0f3d1985-dba7-4525-92f5-cef822a2a08f NA114002 (classified unknown) A114002 101 True False False 1 11225 1131.1200000000 160 11225 51 51 1130.1800000000 1131.9300000000 1.7500000000 70 1857 0.6785714285 8 28 1131.1400000000 20845.5459314142 51 100 7614.7450980392 False False 591 13969 1121 2578 18640 9502 7688 430 6825 37820 6748 5324 12086 6310 8897 18618 4400 3161 16626 3315 1856 965 3180 148 4863 2551 1449 19370 2900 129 4468 4565 12392 20580 3032 9074 2766 396 3694 3542 4522 806 14269 7813 9757 13366 22156 5840 5631 1880 15743 756b6d85-e691-472b-bd12-48bfa7599ca3 Isopentylamine (2TMS) A115001 101 True False False 1 11226 1146.5500000000 160 11226 51 50 1146.2300000000 1147.2100000000 0.9800000000 72 2644 0.6666666666 5 6 1146.4900000000 103.6464503731 50 100 421.5600000000 False False 582 1203 633 324 462 423 272 404 202 343 280 490 418 307 321 430 385 636 454 596 664 316 571 339 279 432 594 403 300 394 652 432 645 235 356 273 395 360 506 266 518 189 245 336 407 406 457 325 284 334 11227 1162.3800000000 160 11227 45 36 1161.7200000000 1163.1800000000 1.4600000000 78 4723 0.7142857142 5 7 1162.3000000000 162.5115912669 36 100 86.5833333333 False False 72 75 93 64 83 152 78 58 102 58 81 159 68 83 58 125 57 84 75 69 63 101 70 69 84 57 88 75 141 68 77 160 100 69 123 78 11228 1178.4400000000 160 11228 30 27 1177.8500000000 1179.2200000000 1.3700000000 86 3796 12.0000000000 1 1 1178.4400000000 100.0000000000 27 100 148.5555555555 False False 216 120 74 94 71 176 102 62 132 244 262 142 366 210 117 111 156 230 128 79 158 148 157 147 60 163 86 11229 1196.9400000000 160 11229 10 10 1196.5400000000 1197.3400000000 0.8000000000 91 3756 0.4000000000 10 10 1196.7400000000 132.3271545656 10 100 98.9000000000 False False 110 68 167 77 64 146 64 124 55 114 11230 1206.8400000000 160 11230 27 24 1206.3600000000 1207.5400000000 1.1800000000 95 13460 1.0000000000 1 1 1206.8400000000 100.0000000000 24 100 88.1666666666 False False 56 129 86 58 55 65 139 80 110 53 151 139 69 61 62 87 96 54 58 115 147 71 106 69 11231 1217.2200000000 160 11231 9 8 1217.0100000000 1217.6500000000 0.6400000000 100 12112 1.0000000000 1 1 1217.2200000000 100.0000000000 8 100 97.0000000000 False False 100 64 163 69 140 83 61 96 11232 1219.4300000000 160 11232 21 16 1219.1500000000 1220.0000000000 0.8500000000 102 10776 1.0000000000 1 1 1219.4300000000 100.0000000000 16 100 77.8125000000 False False 58 157 62 92 98 86 55 84 80 62 70 69 88 68 54 62 11233 1229.7600000000 160 11233 13 12 1229.0400000000 1230.4000000000 1.3600000000 105 9555 1.0000000000 1 1 1229.7600000000 100.0000000000 12 100 115.3333333333 False False 62 72 173 63 310 77 102 72 73 75 111 194 11234 1236.1100000000 160 11234 56 55 1235.4100000000 1236.8500000000 1.4400000000 108 1620 2.0000000000 1 1 1236.1100000000 100.0000000000 55 100 238.4727272727 False False 240 224 244 258 222 259 217 155 227 292 226 216 176 275 200 253 239 241 283 243 262 291 258 161 297 274 206 261 291 218 237 259 242 264 227 236 260 257 232 243 272 263 282 220 217 273 229 176 160 204 241 250 219 247 197 11235 1244.3800000000 160 11235 26 23 1243.6300000000 1245.1900000000 1.5600000000 111 6600 1.0000000000 1 1 1244.3800000000 100.0000000000 23 100 72.2608695652 False False 58 59 57 61 119 56 96 57 65 126 58 68 80 59 65 101 58 59 61 62 81 100 56 11236 1252.9500000000 160 11236 47 47 1252.2800000000 1253.5300000000 1.2500000000 114 4352 0.9122807017 34 57 1253.0500000000 607.2799040938 47 100 1459.0425531914 False False 1238 815 1971 1496 1241 1100 2052 1034 662 1842 1850 1120 1363 983 1434 1709 2394 1644 2158 731 2217 1275 1772 1984 1747 1561 2579 1484 958 1881 1203 511 1780 1533 2072 1683 1827 574 2306 501 1141 1061 1039 1789 1499 795 966 11237 1259.4200000000 160 11237 56 55 1259.1000000000 1259.8700000000 0.7700000000 118 3855 3.0000000000 1 1 1259.4200000000 100.0000000000 55 100 385.3818181818 False False 358 301 298 454 394 369 352 416 377 439 406 486 410 339 399 353 355 391 571 280 440 309 332 341 458 481 329 401 379 378 327 381 346 417 396 363 333 425 456 412 378 440 344 473 342 328 369 418 375 348 312 364 392 506 355 11238 1263.4400000000 160 11238 7 7 1263.2800000000 1263.7400000000 0.4600000000 118 13576 1.0000000000 1 1 1263.4400000000 100.0000000000 7 100 131.2857142857 False False 275 66 89 70 209 132 78 11239 1273.1400000000 160 11239 65 54 1272.5900000000 1273.7800000000 1.1900000000 121 5370 2.0000000000 1 1 1273.1400000000 100.0000000000 54 100 137.0370370370 False False 164 122 117 167 132 168 128 118 155 140 130 99 97 150 56 157 130 125 185 91 95 132 146 129 170 157 172 135 179 160 174 153 131 117 130 130 162 198 144 124 146 173 108 127 134 129 117 110 135 81 143 160 140 128 11240 1286.1300000000 160 11240 45 40 1285.6800000000 1286.9900000000 1.3100000000 127 4311 3.0000000000 1 1 1286.1300000000 100.0000000000 40 100 179.5750000000 False False 123 170 617 69 298 335 63 84 185 139 98 429 92 95 364 354 62 79 74 79 77 185 75 115 130 221 371 430 75 51 74 68 65 86 457 406 154 83 87 164 11241 1290.0400000000 160 11241 53 47 1289.3800000000 1290.9300000000 1.5500000000 128 3949 0.4000000000 3 5 1290.0000000000 129.9192686519 47 100 127.1914893617 False False 118 235 85 165 120 83 105 138 103 94 117 171 73 101 146 90 107 194 177 157 105 185 156 142 122 130 126 181 148 100 106 72 145 165 140 142 105 119 199 86 92 85 76 128 140 120 84 11242 1296.3000000000 160 11242 35 28 1295.7700000000 1297.0200000000 1.2500000000 130 2024 4.0000000000 1 1 1296.3000000000 100.0000000000 28 100 211.0714285714 False False 66 131 597 109 334 59 82 68 79 751 971 97 80 135 222 212 71 266 90 70 120 222 75 69 118 398 301 117 b72ba06c-60e9-4a83-a24a-a2d7f465bb65 Glycine Acid (Amino) M000031 101 no C2H5NO2 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) 56-40-6 ChEBI:15428 C00037 glycine 4ca0f2ad-18d5-4044-8350-504ffe609b2c Glycine (3TMS) A133001 101 C11H29NO2Si3 5630-82-0 True False False 1 11243 1302.0500000000 160 11243 49 48 1301.6000000000 1302.6100000000 1.0100000000 132 4404 0.7333333333 13 15 1302.0300000000 119.2859830949 48 100 424.8125000000 False False 339 547 570 284 348 305 668 370 304 172 405 276 440 230 270 783 136 387 348 582 633 201 358 236 506 366 569 219 430 218 358 380 393 316 275 391 293 734 268 419 173 464 589 2288 325 300 243 682 11244 1319.2600000000 160 11244 44 39 1318.4000000000 1319.8800000000 1.4800000000 140 3086 1.0000000000 2 4 1319.1800000000 106.3930983011 39 100 94.0512820512 False False 81 76 66 134 60 81 85 92 126 58 87 92 100 92 84 153 101 79 125 91 80 55 124 88 91 134 90 104 127 68 115 71 106 125 77 65 111 111 63 11245 1350.0800000000 160 11245 52 48 1349.4900000000 1350.6700000000 1.1800000000 154 4219 0.4210526315 1 19 1350.0000000000 1110.2223605718 48 100 487.0625000000 False False 299 517 762 245 283 769 968 388 299 110 763 434 1978 205 147 1892 261 389 435 838 122 353 220 511 318 690 278 348 208 331 739 431 550 334 243 332 290 639 120 309 124 1268 1210 314 356 308 126 325 11246 1362.3200000000 160 11246 30 26 1361.8400000000 1363.0200000000 1.1800000000 158 11589 1.0000000000 1 1 1362.3200000000 100.0000000000 26 100 68.5769230769 False False 72 79 64 67 71 54 67 70 74 62 51 69 63 106 74 57 65 73 58 96 55 68 59 65 73 71 11247 1375.3000000000 160 11247 58 47 1374.8200000000 1375.8000000000 0.9800000000 163 3867 2.0000000000 1 1 1375.3000000000 100.0000000000 47 100 199.0000000000 False False 59 140 362 73 129 278 418 99 120 87 269 200 666 104 75 716 104 137 184 316 94 120 117 237 140 265 93 105 134 109 310 176 357 103 139 101 143 215 74 104 87 639 478 86 102 115 174 11248 1390.3800000000 160 11248 48 48 1390.0000000000 1390.7300000000 0.7300000000 171 4963 6.0000000000 1 1 1390.3800000000 100.0000000000 48 100 353.6250000000 False False 269 550 332 286 322 269 241 199 511 522 282 324 235 388 612 341 367 339 268 557 542 825 433 239 275 276 407 266 361 241 212 224 429 389 340 228 317 258 475 565 297 283 263 317 259 344 416 279 11249 1394.7700000000 160 11249 46 38 1394.1800000000 1395.2100000000 1.0300000000 174 8021 1.0000000000 1 1 1394.7700000000 100.0000000000 38 100 89.4736842105 False False 138 66 102 79 69 148 65 59 127 86 73 65 106 89 88 74 62 82 103 131 60 100 82 98 76 71 168 103 51 91 80 70 70 60 175 91 87 55 11250 1411.0500000000 160 11250 48 48 1410.7400000000 1411.3200000000 0.5800000000 182 2899 2.0000000000 1 1 1411.0500000000 100.0000000000 48 100 335.4166666666 False False 217 328 439 300 268 374 341 236 403 430 341 337 269 411 504 326 242 321 248 762 457 552 447 211 249 345 487 314 316 246 305 235 451 355 277 202 359 205 381 377 301 281 317 70 318 367 266 312 11251 1418.4500000000 160 11251 10 7 1418.1100000000 1418.7800000000 0.6700000000 187 5621 1.0000000000 1 1 1418.4500000000 100.0000000000 7 100 106.0000000000 False False 128 87 101 114 121 61 130 11252 1421.0500000000 160 11252 51 51 1420.8500000000 1421.5000000000 0.6500000000 188 3448 0.9090909090 1 11 1421.0400000000 2309.3480841165 51 100 16117.9411764706 False False 4754 8414 5406 21079 15553 15092 6720 13155 21153 44803 12607 141 16175 9310 23466 44289 6765 263 7075 5987 9964 7926 54549 15774 27887 10383 12185 9160 22980 6143 21985 4874 20582 3136 21871 17863 25142 12728 19946 8331 39175 16578 183 30242 10185 6844 4554 14172 21909 48425 14132 11253 1442.2700000000 160 11253 27 24 1441.5100000000 1442.8100000000 1.3000000000 196 13562 1.0000000000 1 1 1442.2700000000 100.0000000000 24 100 66.2916666666 False False 51 63 86 62 60 69 67 74 76 61 59 84 67 59 73 63 92 58 59 65 54 61 73 55 11254 1450.3900000000 160 11254 50 48 1449.8900000000 1451.1100000000 1.2200000000 201 12241 1.0000000000 1 1 1450.3900000000 100.0000000000 48 100 376.6458333333 False False 398 727 201 458 382 300 163 329 356 431 363 436 220 480 491 163 405 661 319 499 445 591 375 476 365 337 444 527 496 316 424 302 147 363 474 316 403 293 404 479 274 158 163 314 374 317 396 324 11255 1452.0000000000 160 11255 8 8 1451.4900000000 1452.2200000000 0.7300000000 201 11521 1.0000000000 1 1 1452.0000000000 100.0000000000 8 100 106.3750000000 False False 57 95 74 135 116 139 111 124 e1c96184-edca-44c4-bb80-68492e5bf368 NA145015 A145015 101 True False False 1 11256 1455.5000000000 160 11256 55 55 1455.0900000000 1455.9100000000 0.8200000000 202 4792 1.0000000000 24 24 1455.4000000000 100.0000000000 55 100 262.2727272727 False False 271 344 315 258 265 325 335 179 293 161 283 108 245 288 284 265 343 200 93 301 311 295 295 298 321 157 304 263 317 249 296 283 305 203 296 276 349 330 242 192 287 219 326 90 267 196 148 303 319 338 298 261 284 100 251 11257 1462.5100000000 160 11257 68 49 1460.7600000000 1463.1300000000 2.3700000000 206 8649 1.0000000000 1 1 1462.5100000000 100.0000000000 49 100 259.6530612244 False False 170 169 307 297 244 385 262 526 283 225 285 290 263 205 247 366 69 252 290 254 277 249 302 135 177 192 288 110 255 262 147 343 157 272 276 105 407 295 358 300 306 138 275 309 212 373 345 233 236 11258 1469.9200000000 160 11258 9 7 1469.7700000000 1470.5100000000 0.7400000000 210 7377 1.0000000000 1 1 1469.9200000000 100.0000000000 7 100 68.8571428571 False False 69 62 54 79 79 60 79 11259 1475.7300000000 160 11259 52 47 1475.1900000000 1476.5000000000 1.3100000000 211 644 3.1428571428 3 7 1475.9700000000 457.6641397186 47 100 258.1276595744 False False 79 172 106 228 221 196 117 123 244 832 180 79 138 157 336 788 180 126 162 98 189 815 152 351 244 178 86 301 134 222 214 705 288 177 63 200 104 778 165 561 169 140 78 181 254 619 202 11260 1481.3200000000 160 11260 59 34 1480.2800000000 1482.1300000000 1.8500000000 213 13119 1.0000000000 1 1 1481.3200000000 100.0000000000 34 100 83.5882352941 False False 108 86 73 86 58 56 99 101 121 103 72 113 86 74 76 90 64 86 71 91 85 74 112 88 82 89 82 81 78 66 71 83 72 65 11261 1485.7200000000 160 11261 33 28 1485.3600000000 1486.6500000000 1.2900000000 215 11617 1.0000000000 1 1 1485.7200000000 100.0000000000 28 100 70.1785714285 False False 69 79 67 65 67 87 62 75 64 71 66 56 74 65 86 60 78 68 72 70 68 79 64 74 87 60 73 59 11262 1501.1000000000 160 11262 15 12 1500.3700000000 1501.4000000000 1.0300000000 221 10422 1.0000000000 1 1 1501.1000000000 100.0000000000 12 100 87.5833333333 False False 128 65 65 67 124 65 109 59 57 68 143 101 11263 1508.0400000000 160 11263 37 36 1507.8000000000 1508.4600000000 0.6600000000 226 9491 1.0000000000 1 1 1508.0400000000 100.0000000000 36 100 290.2500000000 False False 299 244 176 353 443 164 323 242 137 409 170 613 160 171 108 246 138 322 303 235 76 295 63 1107 250 110 250 242 167 178 463 612 552 165 372 291 11264 1515.3500000000 160 11264 11 10 1514.5500000000 1515.6500000000 1.1000000000 229 8223 1.0000000000 1 1 1515.3500000000 100.0000000000 10 100 68.2000000000 False False 104 72 66 63 54 71 75 63 52 62 11265 1521.6800000000 160 11265 24 19 1520.7700000000 1522.3500000000 1.5800000000 232 10071 1.0000000000 1 1 1521.6800000000 100.0000000000 19 100 69.7894736842 False False 56 58 64 66 53 64 114 87 71 62 63 52 80 94 66 57 69 76 74 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate 0929c255-892a-4196-b906-54a5d809fa72 Glutamic acid (2TMS) A154002 101 C11H25NO4Si2 True False False 1 11266 1527.5900000000 160 11266 48 48 1527.1200000000 1528.0800000000 0.9600000000 234 4162 0.6896551724 18 29 1527.6400000000 391.3187500314 48 100 1494.2708333333 False False 921 1278 524 2127 1710 1239 662 1215 1922 2701 1124 1285 346 2349 3249 465 786 1102 1332 897 2487 1692 2365 1413 1488 760 2155 1140 2248 722 1686 555 873 2282 2428 1252 1925 1027 2985 1768 1473 720 671 768 1337 1884 3160 1227 11267 1549.0600000000 160 11267 46 32 1548.3700000000 1549.6300000000 1.2600000000 246 4426 1.0000000000 1 1 1549.0600000000 100.0000000000 32 100 82.4375000000 False False 85 80 55 60 77 59 62 86 87 116 149 79 65 106 101 74 85 69 90 57 100 88 72 78 90 89 86 88 73 72 98 62 11268 1570.4000000000 160 11268 49 39 1569.3800000000 1570.9500000000 1.5700000000 256 75 2.0000000000 1 1 1570.4000000000 100.0000000000 39 100 100.9230769230 False False 81 96 70 82 98 120 55 74 81 78 138 101 77 163 66 214 145 89 121 176 90 102 131 83 217 85 68 97 83 92 109 88 105 78 124 57 88 59 55 11269 1583.5600000000 160 11269 23 20 1583.0700000000 1584.0100000000 0.9400000000 262 2566 1.2000000000 4 5 1583.5600000000 216.7910887398 20 100 139.0500000000 False False 121 153 111 162 140 137 154 230 142 134 178 138 90 147 64 110 221 107 165 77 11270 1590.1600000000 160 11270 8 8 1590.0100000000 1590.3200000000 0.3100000000 267 12108 1.0000000000 1 1 1590.1600000000 100.0000000000 8 100 60.3750000000 False False 54 57 56 68 62 67 57 62 11271 1599.3000000000 160 11271 48 48 1598.9200000000 1599.6800000000 0.7600000000 272 3906 3.0000000000 1 1 1599.3000000000 100.0000000000 48 100 911.6041666666 False False 540 950 1058 960 918 822 619 686 1147 952 1108 927 519 902 1092 770 666 904 725 535 968 818 1232 1065 872 751 870 795 1585 685 710 838 559 1050 1515 1001 1354 781 1580 951 755 1331 768 559 692 821 1343 708 11272 1612.2700000000 160 11272 47 46 1612.0000000000 1612.6900000000 0.6900000000 276 367 8.0000000000 1 1 1612.2700000000 100.0000000000 46 100 287.6739130434 False False 131 349 233 91 400 415 287 211 224 340 250 650 180 185 690 171 131 92 374 473 180 298 258 162 311 338 163 109 354 98 945 337 140 272 220 254 161 153 373 560 514 69 213 475 193 206 11273 1615.9500000000 160 11273 30 26 1615.5200000000 1617.6200000000 2.1000000000 277 8025 1.0000000000 1 1 1615.9500000000 100.0000000000 26 100 86.0769230769 False False 116 115 58 60 71 81 84 114 60 73 113 119 101 74 122 75 75 111 86 113 68 62 81 77 70 59 11274 1629.4400000000 160 11274 16 11 1628.9100000000 1629.9400000000 1.0300000000 283 7063 1.0000000000 1 1 1629.4400000000 100.0000000000 11 100 73.1818181818 False False 96 62 71 82 82 73 62 54 86 73 64 11275 1633.4500000000 160 11275 12 11 1632.9700000000 1634.0700000000 1.1000000000 284 5596 1.0000000000 1 1 1633.4500000000 100.0000000000 11 100 64.9090909090 False False 55 77 62 57 72 75 58 62 60 65 71 53a5b1a2-9576-4133-b5c5-f31d97e015b3 Xylose Sugar (Pentose, aldose) M000579 101 D-(+)- C5H10O5 InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1 58-86-6 ChEBI:28518 C01394 xylose 89b91c55-3141-49b1-bdd0-4e09972644e8 Xylose (1MEOX) (4TMS) BP A166001 101 C18H45NO5Si4 True False False 1 11276 1639.8400000000 160 11276 48 48 1639.5000000000 1640.1700000000 0.6700000000 287 5583 0.8750000000 7 8 1639.7800000000 120.0313271460 48 100 324.1666666666 False False 278 507 252 326 266 327 304 274 320 475 312 292 305 395 393 280 439 237 227 148 520 256 414 303 295 214 407 317 279 250 293 318 499 299 321 303 385 209 471 284 402 309 306 154 271 397 375 352 11277 1645.4900000000 160 11277 80 48 1644.5500000000 1646.9500000000 2.4000000000 289 13543 1.0000000000 1 1 1645.4900000000 100.0000000000 48 100 173.5833333333 False False 165 244 133 142 152 173 222 160 128 197 155 138 185 144 209 217 239 221 216 239 204 127 85 161 144 219 139 176 78 160 192 174 192 218 109 167 164 212 185 207 218 190 129 184 204 131 132 152 11278 1661.3000000000 160 11278 15 15 1660.8700000000 1661.7700000000 0.9000000000 295 12716 1.0000000000 1 1 1661.3000000000 100.0000000000 15 100 104.6000000000 False False 125 205 82 51 60 148 140 97 68 151 81 89 57 64 151 11279 1665.0400000000 160 11279 47 47 1664.6800000000 1665.4100000000 0.7300000000 296 2455 23.5000000000 1 2 1665.0200000000 119.1047352148 47 100 749.2978723404 False False 129 282 1568 810 606 1009 580 612 633 774 801 626 1072 748 855 1118 337 419 382 693 1135 490 1227 1315 623 560 1135 227 388 163 1313 128 1526 1067 705 718 863 657 615 521 769 1110 822 623 1165 908 390 11280 1702.5200000000 160 11280 48 48 1702.1700000000 1702.8600000000 0.6900000000 316 9978 1.0000000000 1 1 1702.5200000000 100.0000000000 48 100 338.3125000000 False False 371 990 505 313 260 299 309 321 354 371 351 275 365 288 275 385 544 412 374 228 306 433 314 397 292 305 276 397 281 424 319 426 267 245 313 350 262 249 258 371 212 324 290 340 293 254 220 231 11281 1707.9500000000 160 11281 55 51 1707.2100000000 1708.2800000000 1.0700000000 319 8720 1.0000000000 1 1 1707.9500000000 100.0000000000 51 100 134.6862745098 False False 128 217 144 109 130 96 130 84 160 84 107 174 125 127 124 148 162 144 103 179 158 113 131 160 155 167 109 141 153 164 126 158 114 151 143 100 112 156 125 131 138 154 63 129 142 152 115 108 150 141 135 b5ac5c95-8091-4b98-9719-ea0221b15a64 D171367 A171024 101 True False False 1 11282 1712.0600000000 160 11282 48 48 1711.6900000000 1712.3000000000 0.6100000000 320 3959 0.4285714285 2 7 1712.1200000000 825.8695451387 48 100 499.8125000000 False False 543 1128 440 521 415 516 460 485 398 438 537 489 571 546 522 561 543 566 484 401 498 525 510 450 524 443 540 513 487 422 518 469 503 564 523 519 483 465 441 520 373 499 512 272 477 543 438 396 11283 1725.9000000000 160 11283 64 46 1725.1400000000 1726.3600000000 1.2200000000 327 14370 1.0000000000 1 1 1725.9000000000 100.0000000000 46 100 126.1304347826 False False 160 261 141 144 129 143 103 126 112 113 142 115 134 146 99 166 128 173 104 129 178 147 132 151 132 106 112 122 122 122 129 107 123 135 128 137 62 106 71 160 125 58 83 122 91 73 11284 1745.4400000000 160 11284 36 30 1744.4500000000 1745.8200000000 1.3700000000 333 2233 0.8000000000 2 5 1745.4900000000 112.8313253940 30 100 91.6333333333 False False 90 100 82 101 81 113 105 71 80 93 79 179 68 126 103 70 158 72 82 86 126 62 77 59 70 66 95 101 87 67 11285 1765.1300000000 160 11285 37 30 1764.3700000000 1765.8300000000 1.4600000000 339 11707 1.0000000000 1 1 1765.1300000000 100.0000000000 30 100 95.3333333333 False False 88 79 76 64 96 89 76 188 71 63 89 98 85 85 115 123 111 91 101 75 100 82 122 116 140 65 80 85 128 79 11286 1789.5300000000 160 11286 49 37 1788.8600000000 1790.3800000000 1.5200000000 345 10909 1.0000000000 1 1 1789.5300000000 100.0000000000 37 100 91.7567567567 False False 101 73 92 78 73 74 110 92 112 98 95 70 101 61 111 68 98 100 99 86 88 107 101 120 91 75 103 68 106 104 93 81 91 77 113 87 98 11287 1802.4400000000 160 11287 48 46 1801.7500000000 1803.0900000000 1.3400000000 347 3023 3.0000000000 1 1 1802.4400000000 100.0000000000 46 100 441.0217391304 False False 260 356 488 484 293 352 719 981 452 333 277 497 959 306 682 214 208 269 974 392 543 529 225 304 411 278 440 186 357 127 693 428 343 327 352 267 918 374 464 294 324 494 471 630 694 318 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 11288 1811.5800000000 160 11288 48 48 1811.2800000000 1812.3100000000 1.0300000000 348 162 0.9237288135 23 118 1811.6000000000 2792.8461934119 48 100 21914.8333333333 False False 20942 20475 21618 19528 20975 19863 20709 21226 22960 26961 21248 19898 20984 22233 31398 20825 21222 20641 20656 20914 28613 20891 24564 21497 19827 19099 20692 20994 20420 20581 19570 21187 28294 21010 21459 21101 21328 21900 27278 21267 24425 19818 21013 21067 21383 22392 24512 20454 11289 1815.6100000000 160 11289 32 30 1814.8500000000 1816.2800000000 1.4300000000 348 164 0.8888888888 3 9 1815.6100000000 610.4215854247 30 100 11525.2333333333 False False 14824 4200 13891 4737 12786 4166 14495 14447 15018 1811 14454 1521 13904 1442 12414 16199 15037 13595 11059 15362 12339 5916 14400 13879 15183 14069 12047 14499 15438 12625 11290 1825.1500000000 160 11290 49 48 1824.7800000000 1825.6700000000 0.8900000000 352 7254 1.0000000000 2 2 1825.1800000000 100.0000000000 48 100 611.0833333333 False False 1284 2893 1055 621 520 432 595 702 320 359 682 426 591 355 348 606 1062 529 524 456 347 704 429 950 482 515 416 762 389 986 576 1082 272 349 466 521 466 567 295 577 262 566 533 804 528 424 338 366 11291 1839.7800000000 160 11291 49 48 1839.2200000000 1840.1600000000 0.9400000000 358 1901 23.0000000000 1 1 1839.7800000000 100.0000000000 48 100 495.0833333333 False False 499 988 547 367 547 619 524 450 226 334 707 544 569 466 390 560 522 559 496 402 317 577 603 828 467 475 534 621 418 552 518 373 334 434 552 564 562 393 268 535 258 476 657 170 524 711 321 406 11292 1848.4900000000 160 11292 57 43 1847.6400000000 1849.4300000000 1.7900000000 362 2156 6.0000000000 1 1 1848.4900000000 100.0000000000 43 100 134.8139534883 False False 179 422 220 80 85 100 85 139 67 111 141 93 116 828 181 58 89 177 71 77 139 86 75 98 159 174 61 167 167 78 93 72 74 184 81 93 92 78 132 80 93 105 97 11293 1854.5000000000 160 11293 52 48 1853.9700000000 1854.8900000000 0.9200000000 365 2322 9.0000000000 1 1 1854.5000000000 100.0000000000 48 100 231.0625000000 False False 259 549 244 257 237 243 228 293 162 123 314 214 251 209 163 316 119 310 274 165 145 351 195 295 264 229 248 297 213 225 291 220 135 248 192 260 197 270 112 277 93 282 256 195 201 200 127 143 d50d2ec9-c1e4-4213-aff7-f9c678ac92c5 Mannose Sugar (Hexose, aldose) M000633 101 D-(+)- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 3458-28-4 ChEBI:4208 C00159 mannose f3ef65c6-a321-4f89-a22a-0d587219b60e Mannose (1MEOX) (5TMS) MP A188002 101 C22H55NO6Si5 True False False 1 11294 1863.0300000000 160 11294 50 48 1862.6400000000 1863.4800000000 0.8400000000 368 7830 1.0000000000 1 3 1863.0300000000 105.7149593856 48 100 287.4583333333 False False 243 592 177 370 264 253 217 263 240 327 274 205 294 388 274 366 368 404 263 200 327 310 234 270 269 300 329 323 202 344 328 285 324 314 266 270 242 212 327 345 252 283 303 173 207 277 231 269 dd3ea070-54a6-4ea7-b99b-a6e975fdd204 Galactose Sugar (Hexose, aldose) M000043 101 D- C6H12O6 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1 ChEBI:17118 C00124 galactose eea648a8-cd2c-433c-acc8-e5ae59188062 Galactose (1MEOX) (5TMS) MP A188001 101 C22H55NO6Si5 True False False 1 11295 1868.8400000000 160 11295 48 48 1868.4700000000 1869.1500000000 0.6800000000 371 3182 1.0000000000 3 4 1868.8400000000 223.9219595419 48 100 696.1250000000 False False 819 1754 900 493 639 537 537 585 459 882 650 522 587 666 653 677 2560 935 581 526 840 607 631 711 543 530 712 726 443 868 507 889 678 558 589 579 497 525 840 636 563 556 572 646 510 631 495 570 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 11296 1874.6600000000 160 11296 52 52 1874.2800000000 1875.0300000000 0.7500000000 372 733 0.8484848484 1 33 1874.6900000000 5777.2635041848 52 100 15088.7884615385 False False 22439 49732 20759 9072 8634 10720 8397 63 12176 5701 15241 10769 7426 13627 12942 14737 12271 191 80670 45387 10319 10470 19588 11259 10512 19622 9449 10253 13226 43329 6910 20999 9605 20022 21689 9197 10852 11738 9743 8681 17405 12552 241 11782 129 13887 7991 22364 10113 13361 14905 11470 11297 1889.3600000000 160 11297 16 16 1888.8700000000 1889.8500000000 0.9800000000 376 14340 1.0000000000 1 1 1889.3600000000 100.0000000000 16 100 227.3750000000 False False 342 733 149 79 112 129 222 506 94 144 146 217 387 104 110 164 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 0a2b3536-2245-4c0e-bdbc-495766eeec67 Glucose (1MEOX) (5TMS) BP A191001 101 C22H55NO6Si5 True False False 1 11298 1895.5000000000 160 11298 48 48 1895.1600000000 1895.7700000000 0.6100000000 380 577 0.6153846153 3 13 1895.5100000000 582.4880582727 48 100 2034.2083333333 False False 2968 6136 2531 1120 1016 1256 997 1651 667 2015 1144 910 1603 1494 1763 1360 10592 5692 1152 1360 2507 1436 1273 2374 1155 1294 1701 5576 858 2644 1076 2670 2875 1205 1231 1458 1320 1201 1970 1584 1322 1714 983 2754 1209 1506 1821 1498 11299 1899.9000000000 160 11299 44 42 1899.4000000000 1900.4400000000 1.0400000000 382 6246 1.0000000000 1 1 1899.9000000000 100.0000000000 42 100 173.7380952380 False False 386 787 365 145 150 117 162 53 176 54 71 164 174 117 88 165 236 119 113 147 59 236 110 215 85 171 121 119 161 295 150 395 108 67 126 141 204 123 139 242 140 101 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 11300 1916.2500000000 160 11300 47 47 1915.8900000000 1916.4900000000 0.6000000000 387 2723 0.2093023255 1 86 1916.2800000000 57206.3161386214 47 100 13099.8085106383 False False 73612 35298 4174 3989 4192 18426 16260 1594 1552 5921 8412 12649 1829 1818 2242 59314 4962 6145 2498 1985 21382 1862 27823 3460 16825 2104 24584 3458 56408 4124 68691 1525 1804 3269 19581 3297 14168 1804 4591 1212 4822 3281 43245 5955 2061 1498 5985 11301 1924.2500000000 160 11301 49 48 1923.9700000000 1924.6700000000 0.7000000000 390 9596 1.0000000000 1 1 1924.2500000000 100.0000000000 48 100 537.9166666666 False False 612 1202 640 568 545 476 597 673 300 364 621 467 650 436 339 562 674 578 573 564 404 599 483 836 506 536 514 813 432 637 582 619 333 398 435 625 506 514 400 634 260 611 499 517 480 405 377 424 11302 1930.2400000000 160 11302 8 7 1930.1000000000 1930.8400000000 0.7400000000 391 10800 1.0000000000 1 1 1930.2400000000 100.0000000000 7 100 66.7142857142 False False 74 61 74 51 69 64 74 11303 1935.3800000000 160 11303 14 13 1935.2500000000 1935.5800000000 0.3300000000 394 11982 1.0000000000 1 1 1935.3800000000 100.0000000000 13 100 998.0769230769 False False 2392 926 113 71 2361 142 519 224 1973 2583 186 54 1431 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 11304 1939.9300000000 160 11304 47 47 1939.3100000000 1940.4500000000 1.1400000000 397 1378 0.7956204379 27 137 1939.9200000000 3273.7096445191 47 100 16362.7872340426 False False 19507 15235 12918 16823 15117 20847 24765 8197 5650 18674 16098 23253 12275 4542 29796 13700 28672 26977 32027 5275 28456 9037 19418 20379 26758 10238 27760 12741 17584 13251 16597 4616 11173 13620 23171 12068 22813 4143 27326 3697 15696 17134 16149 17949 9946 3530 13453 11305 1986.6500000000 160 11305 51 48 1986.1600000000 1987.0700000000 0.9100000000 411 701 2.8000000000 3 5 1986.7300000000 156.2552526939 48 100 380.2708333333 False False 487 908 420 333 377 331 471 554 181 127 442 266 516 243 113 692 467 713 646 717 149 581 248 466 425 582 275 608 290 427 341 426 115 207 245 457 286 407 102 545 83 304 348 428 361 180 88 275 11306 1997.3600000000 160 11306 49 47 1996.9400000000 1997.9100000000 0.9700000000 413 478 27.0000000000 1 1 1997.3600000000 100.0000000000 47 100 306.4255319148 False False 581 837 228 265 181 328 413 118 246 384 274 247 187 302 375 671 382 304 109 284 464 277 435 237 340 252 436 313 299 282 297 257 169 244 261 227 246 307 263 108 267 329 469 293 231 204 179 11307 2070.6900000000 160 11307 55 47 2069.9200000000 2071.2600000000 1.3400000000 438 2834 8.0000000000 1 1 2070.6900000000 100.0000000000 47 100 111.8723404255 False False 107 201 114 121 80 133 128 75 101 140 104 86 115 95 136 119 157 123 147 66 143 127 161 93 114 128 141 125 93 93 110 59 99 103 101 96 108 90 150 74 120 123 99 101 84 78 97 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 11308 2078.5500000000 160 11308 47 47 2077.9900000000 2078.9800000000 0.9900000000 441 3994 0.8066298342 153 181 2078.5000000000 223.3270393862 47 100 852.1489361702 False False 489 972 864 802 828 1064 909 803 733 705 932 1092 876 650 1293 450 1113 1154 1257 663 1144 749 937 1028 1082 802 1301 797 635 815 455 604 670 891 995 978 946 679 1188 476 917 783 456 781 925 498 870 11309 2089.1800000000 160 11309 64 44 2088.1900000000 2090.3400000000 2.1500000000 445 912 5.0000000000 1 1 2089.1800000000 100.0000000000 44 100 120.4318181818 False False 276 482 61 180 96 95 120 124 117 67 164 91 103 112 106 90 317 103 101 82 108 90 102 120 72 80 130 113 149 129 71 82 106 81 93 76 99 73 66 166 149 72 90 95 3986a1be-a670-4b06-833b-e17253079fd8 Ferulic acid, E- Acid (Phenylpropanoic) M000009 101 E- C10H10O4 InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ 537-98-4 ChEBI:17620 C01494 ferulate 0ae47e69-3fa6-471b-bfdf-af84e4d3201f Ferulic acid, trans- (2TMS) A210001 101 C16H26O4Si2 True False False 1 11310 2096.8000000000 160 11310 59 50 2096.2500000000 2097.3900000000 1.1400000000 446 5383 0.3125000000 14 16 2096.8200000000 114.4235711984 50 100 204.8000000000 False False 283 358 237 246 194 152 232 208 205 233 221 85 222 233 233 116 222 83 248 196 216 158 229 272 258 189 213 176 210 252 237 228 183 276 208 120 203 153 203 120 220 264 118 206 205 248 125 201 174 168 11311 2130.1600000000 160 11311 15 13 2129.8400000000 2131.0300000000 1.1900000000 456 12781 1.0000000000 2 2 2130.2200000000 100.0000000000 13 100 68.3846153846 False False 89 70 59 69 73 59 77 63 71 66 67 62 64 11312 2136.8100000000 160 11312 48 48 2136.2400000000 2137.4000000000 1.1600000000 457 1714 27.5000000000 2 2 2136.7900000000 100.0000000000 48 100 2688.6250000000 False False 2924 1653 2633 3046 2637 2683 2588 2855 2822 2882 2550 2783 2579 2864 2957 2222 2747 2556 2806 2253 2676 2412 2789 2675 2720 2672 2641 2738 2768 2615 2973 2721 2724 2822 3037 3064 2928 2871 2854 2342 1805 2864 2778 2681 2872 2869 2614 2489 11313 2142.6300000000 160 11313 23 23 2142.3200000000 2143.1600000000 0.8400000000 461 8962 0.5000000000 1 4 2142.6800000000 1441.5964568306 23 100 580.3913043478 False False 1572 2638 893 249 315 161 104 210 1363 293 390 254 291 1302 111 1390 272 51 253 181 878 102 76 11314 2159.5000000000 160 11314 58 48 2158.8300000000 2160.2300000000 1.4000000000 464 6489 1.0000000000 1 1 2159.5000000000 100.0000000000 48 100 121.8125000000 False False 114 173 115 143 102 129 148 158 55 97 112 137 171 113 118 81 96 163 138 208 97 134 124 158 100 112 133 176 154 87 110 108 74 62 130 142 135 122 116 110 98 147 127 67 115 120 110 108 11315 2199.7800000000 160 11315 54 37 2198.7400000000 2200.8000000000 2.0600000000 475 7809 1.0000000000 1 1 2199.7800000000 100.0000000000 37 100 71.7027027027 False False 74 69 79 68 65 79 80 97 69 72 59 63 72 73 79 71 59 85 74 58 64 63 68 57 93 93 77 71 60 79 64 61 66 63 74 82 73 11316 2242.9600000000 160 11316 9 9 2242.6700000000 2243.2100000000 0.5400000000 483 9099 1.0000000000 1 1 2242.9600000000 100.0000000000 9 100 106.4444444444 False False 65 144 83 58 172 70 72 231 63 11317 2247.5900000000 160 11317 47 47 2246.9600000000 2248.0600000000 1.1000000000 485 4636 1.0000000000 1 2 2247.6100000000 131.2744101892 47 100 1062.5106382978 False False 327 1489 216 1382 1002 914 1255 1004 1200 788 1131 1062 1590 1149 960 679 316 248 652 557 1673 1643 1440 942 636 1458 920 1046 749 1445 845 1938 1026 1160 1179 1613 834 1066 1201 763 1689 1415 539 865 1755 1291 886 11318 2278.1400000000 160 11318 49 49 2277.3800000000 2278.9700000000 1.5900000000 492 1546 88.0000000000 1 1 2278.1400000000 100.0000000000 49 100 1777.8775510204 False False 1552 1388 1931 2030 1962 1741 1881 1867 1673 1822 1917 1957 1904 1896 1586 1860 1939 1896 1928 1949 1604 2037 1943 2123 1781 1862 1990 2031 2112 1497 1847 1471 1419 2010 1929 1728 1878 1778 1761 2291 1095 67 1780 1640 1395 1867 1985 1638 1878 11319 2283.7000000000 160 11319 50 46 2282.7700000000 2284.6000000000 1.8300000000 493 2541 3.0000000000 2 2 2283.7200000000 100.0000000000 46 100 177.5434782608 False False 148 275 187 169 176 173 244 208 143 171 198 143 213 133 179 245 194 238 202 308 107 219 162 249 175 208 183 209 182 131 144 156 126 212 193 154 100 214 93 125 189 119 86 174 145 165 11320 2290.0100000000 160 11320 23 21 2289.5700000000 2291.0400000000 1.4700000000 497 14442 1.0000000000 1 1 2290.0100000000 100.0000000000 21 100 97.6190476190 False False 76 62 143 81 183 101 67 53 128 86 72 128 75 115 133 153 94 64 57 67 112 11321 2300.8900000000 160 11321 49 46 2299.9100000000 2301.3500000000 1.4400000000 500 4772 1.0000000000 2 2 2300.9000000000 100.0000000000 46 100 305.7391304347 False False 176 328 305 272 244 342 184 421 310 197 225 456 557 394 133 268 335 115 465 306 399 245 228 264 367 204 462 158 310 108 345 446 458 244 266 207 646 437 171 347 305 101 244 378 456 235 11322 2326.3600000000 160 11322 27 21 2325.3100000000 2326.8300000000 1.5200000000 505 38 5.0000000000 1 1 2326.3600000000 100.0000000000 21 100 120.4761904761 False False 98 122 75 179 131 78 273 53 140 146 117 74 61 197 84 117 200 81 73 84 147 11323 2352.1800000000 160 11323 20 17 2351.6700000000 2352.8400000000 1.1700000000 514 3642 0.6000000000 15 20 2352.0800000000 137.8082826074 17 100 86.4117647058 False False 97 184 150 61 57 151 58 74 63 68 67 79 57 74 52 82 95 11324 2397.1400000000 160 11324 57 43 2396.0600000000 2398.0700000000 2.0100000000 524 9692 1.0000000000 1 1 2397.1400000000 100.0000000000 43 100 79.9767441860 False False 117 132 55 72 73 74 71 88 73 79 78 83 81 82 86 71 93 80 91 79 85 79 61 106 88 78 68 80 72 69 64 70 62 122 78 93 76 69 62 92 88 60 59 11325 2616.6400000000 160 11325 47 47 2616.0500000000 2617.1200000000 1.0700000000 569 1130 12.8000000000 5 5 2616.7000000000 100.0000000000 47 100 1031.8936170212 False False 1067 906 989 1040 978 875 898 989 1165 1271 863 1177 973 1140 1255 946 994 967 924 945 1152 1032 1220 971 952 917 1162 905 1166 909 1103 1049 1053 1312 872 936 920 935 1227 896 924 945 994 1229 974 1404 978 11326 2621.6600000000 160 11326 16 16 2621.3400000000 2622.5800000000 1.2400000000 569 12759 1.0000000000 1 1 2621.6600000000 100.0000000000 16 100 602.6250000000 False False 555 592 395 432 815 755 656 719 646 601 549 690 784 606 592 255 11327 2643.4300000000 160 11327 55 48 2642.7900000000 2644.3600000000 1.5700000000 576 14041 1.0000000000 1 1 2643.4300000000 100.0000000000 48 100 136.6875000000 False False 124 261 103 137 132 129 138 157 118 132 108 130 186 144 163 189 127 197 160 142 135 125 116 163 126 146 152 183 142 109 134 138 113 161 113 120 161 134 129 149 91 121 93 52 138 140 105 95 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 11328 2713.5700000000 160 11328 53 44 2712.7200000000 2714.2900000000 1.5700000000 597 4602 0.6666666666 2 3 2713.5100000000 282.3544097803 44 100 158.3636363636 False False 340 613 265 95 103 90 183 136 66 85 124 86 127 69 142 532 177 174 137 78 145 64 166 100 151 200 83 305 84 467 73 139 134 111 90 93 159 54 175 115 181 72 66 119 11329 2721.4700000000 160 11329 57 48 2720.3600000000 2722.1800000000 1.8200000000 598 6466 1.0000000000 1 2 2721.5600000000 252.3898443953 48 100 143.8958333333 False False 131 321 132 138 115 145 117 164 105 163 177 126 136 148 147 137 177 111 143 77 163 161 160 149 184 98 156 133 127 148 137 173 157 169 149 124 133 123 176 151 108 132 134 102 151 149 133 117 11330 2731.9400000000 160 11330 48 48 2731.3500000000 2732.6400000000 1.2900000000 600 7639 1.0000000000 1 1 2731.9400000000 100.0000000000 48 100 429.3541666666 False False 404 679 396 419 356 482 397 501 269 333 508 515 539 413 458 515 473 563 441 419 413 530 413 345 416 461 435 478 402 393 435 352 301 598 378 521 472 506 335 379 230 432 466 232 443 551 326 286 11331 2738.9000000000 160 11331 50 46 2737.9600000000 2739.7100000000 1.7500000000 601 9090 1.0000000000 1 1 2738.9000000000 100.0000000000 46 100 202.7826086956 False False 273 719 195 217 110 196 285 241 69 190 194 280 82 71 276 378 118 240 208 109 143 143 306 148 187 168 296 128 275 210 337 126 99 122 292 200 248 73 211 267 177 205 145 182 82 107 11332 2757.6200000000 160 11332 24 21 2756.9800000000 2758.3000000000 1.3200000000 607 10859 1.0000000000 1 1 2757.6200000000 100.0000000000 21 100 74.0952380952 False False 92 76 77 55 62 58 95 52 90 70 81 59 65 96 65 82 62 68 65 82 104 11333 2786.4200000000 160 11333 58 41 2785.1800000000 2787.7800000000 2.6000000000 615 12155 1.0000000000 1 2 2786.4200000000 100.4829568087 41 100 84.1463414634 False False 91 94 98 65 67 78 96 59 83 94 86 105 74 84 77 71 89 89 64 91 102 117 72 103 58 98 73 119 75 67 85 77 68 58 125 70 84 70 90 88 96 11334 2798.8400000000 160 11334 67 55 2797.8600000000 2799.5500000000 1.6900000000 617 11333 1.0000000000 2 2 2798.8100000000 100.0000000000 55 100 235.6909090909 False False 194 155 306 268 180 258 207 70 333 390 201 261 126 412 79 299 400 136 389 83 229 320 198 188 253 278 323 200 357 213 101 216 362 184 75 340 279 286 196 120 244 268 351 219 213 313 226 67 159 220 86 349 372 258 153 11335 2824.8600000000 160 11335 59 41 2823.7800000000 2826.0300000000 2.2500000000 625 14523 1.0000000000 1 1 2824.8600000000 100.0000000000 41 100 86.5365853658 False False 120 186 108 67 63 92 94 102 91 88 62 84 65 76 89 133 83 77 59 61 72 61 86 61 87 87 75 97 122 117 74 105 76 73 83 80 65 76 70 93 88 11336 958.2500000000 161 11336 19 17 957.3500000000 959.0300000000 1.6800000000 3 5550 1.0000000000 1 1 958.2500000000 100.0000000000 17 100 83.2352941176 False False 66 89 57 106 93 85 82 73 83 120 100 73 69 106 77 53 83 11337 969.4800000000 161 11337 57 53 968.9100000000 970.1500000000 1.2400000000 8 7201 0.6666666666 1 3 969.4800000000 113.7780154242 53 100 182.9245283018 False False 173 140 96 267 201 111 100 216 279 137 101 195 213 206 170 266 105 136 287 175 234 214 199 62 252 233 241 246 120 120 251 251 196 141 141 82 204 215 248 250 264 197 175 135 191 185 74 87 95 266 249 233 70 11338 984.2100000000 161 11338 37 32 983.6900000000 984.8200000000 1.1300000000 9 8323 1.0000000000 1 1 984.2100000000 100.0000000000 32 100 71.6250000000 False False 64 78 76 62 90 63 64 69 72 84 59 66 55 78 72 72 73 80 95 72 68 82 76 52 88 59 84 71 55 61 92 60 11339 998.9000000000 161 11339 51 49 997.3400000000 1000.5200000000 3.1800000000 17 9767 1.0000000000 2 2 999.0000000000 100.0000000000 49 100 565.9183673469 False False 356 393 591 527 499 202 58 813 80 639 919 68 435 635 159 721 1497 107 266 219 366 555 1695 331 872 706 370 343 1073 481 489 399 324 279 722 892 612 452 545 495 1891 456 95 931 191 576 592 1418 395 11340 1014.5700000000 161 11340 61 55 1013.9200000000 1015.3200000000 1.4000000000 24 11448 1.0000000000 1 1 1014.5700000000 100.0000000000 55 100 96.9818181818 False False 105 70 69 155 97 77 91 99 111 73 91 128 114 66 129 106 85 121 118 77 111 92 60 113 78 88 104 106 84 108 67 97 94 131 99 98 115 84 78 128 96 110 73 106 104 64 119 103 78 72 105 100 90 79 118 11341 1019.2200000000 161 11341 60 45 1018.1600000000 1020.7300000000 2.5700000000 24 12740 1.0000000000 1 1 1019.2200000000 100.0000000000 45 100 139.0000000000 False False 139 154 105 73 138 152 139 166 154 165 118 122 151 151 93 95 163 159 139 165 146 176 167 153 128 154 144 112 166 82 118 150 134 173 166 196 115 148 84 153 97 88 177 167 120 11342 1030.4700000000 161 11342 53 50 1030.1700000000 1031.4900000000 1.3200000000 29 1783 0.5833333333 1 12 1030.4400000000 144.4171816911 50 100 182.4400000000 False False 195 213 278 179 62 135 281 74 164 226 233 231 261 265 141 194 88 123 352 109 110 162 72 270 254 296 216 161 286 178 252 143 70 222 115 190 155 155 62 154 205 56 283 225 197 87 304 156 79 203 287eb351-ff9f-4a67-b4b9-d626406c9b13 Glycolic acid M000886 101 C2H4O3 InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5) 79-14-1 ChEBI:17497 C00160 glycolate 1e854a72-598b-45d4-ab19-e3914f2aee09 Glycolic acid (2TMS) A106002 101 C8H20O3Si2 33581-77-0 True False False 1 11343 1064.3000000000 161 11343 54 51 1062.9200000000 1065.4500000000 2.5300000000 40 4771 1.0000000000 3 3 1064.3000000000 100.0000000000 51 100 236.5882352941 False False 287 312 269 57 219 208 132 196 352 191 212 171 176 311 456 140 162 280 192 276 230 413 283 358 240 220 147 306 270 292 230 130 191 149 216 312 275 285 237 390 266 153 240 183 109 85 266 223 242 357 169 11344 1085.0500000000 161 11344 27 24 1084.4500000000 1085.6900000000 1.2400000000 48 5883 1.0000000000 1 1 1085.0500000000 100.0000000000 24 100 91.5000000000 False False 68 129 73 125 93 60 58 67 69 123 59 142 85 95 64 57 90 105 131 145 63 113 73 109 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 11345 1104.2800000000 161 11345 53 52 1103.8100000000 1104.9500000000 1.1400000000 56 4478 0.9375000000 13 16 1104.2400000000 1472.0302789849 52 100 480.6538461538 False False 173 142 373 196 206 224 208 2050 333 1038 868 284 1708 2238 186 166 195 110 1645 195 157 240 976 187 73 68 339 189 218 134 122 349 268 130 321 228 847 200 118 197 204 695 191 1146 629 1823 152 112 908 109 854 272 11346 1131.0400000000 161 11346 55 55 1130.4100000000 1131.8500000000 1.4400000000 70 1881 3.0000000000 1 1 1131.0400000000 100.0000000000 55 100 1331.1272727272 False False 364 282 2533 557 545 3268 1708 1486 403 1311 5970 1045 1043 2251 1033 1597 3160 794 675 2784 725 230 207 477 424 689 222 1022 647 490 3166 723 248 805 896 2007 3440 635 1671 600 419 820 805 895 357 2502 1429 1777 2214 3626 602 1240 1054 562 2777 11347 1146.0300000000 161 11347 52 48 1145.7400000000 1146.7100000000 0.9700000000 72 10352 1.0000000000 1 1 1146.0300000000 100.0000000000 48 100 164.0416666666 False False 141 237 161 161 180 141 142 190 107 196 174 181 149 150 175 193 148 167 210 150 165 220 202 137 211 187 160 137 155 135 203 171 138 132 176 152 150 194 179 217 141 139 138 139 125 144 107 167 11348 1162.3300000000 161 11348 41 33 1161.8300000000 1163.0100000000 1.1800000000 78 4727 3.0000000000 1 1 1162.3300000000 100.0000000000 33 100 84.7878787878 False False 83 85 51 61 89 65 81 144 60 72 87 149 64 71 72 123 69 79 60 81 61 115 63 93 62 81 77 72 141 107 73 125 82 11349 1178.4100000000 161 11349 16 11 1177.8000000000 1178.9000000000 1.1000000000 86 3775 0.6666666666 2 3 1178.4000000000 124.4071052769 11 100 83.5454545454 False False 78 71 76 103 150 85 72 78 66 84 56 11350 1182.8200000000 161 11350 56 55 1182.5300000000 1183.2700000000 0.7400000000 88 6227 0.5000000000 2 4 1184.5300000000 246.7311485000 55 100 178.7636363636 False False 196 171 158 209 166 149 143 153 202 163 173 126 180 208 173 206 151 207 198 151 180 208 221 196 246 171 211 190 189 187 155 181 190 187 186 188 187 130 205 196 215 191 209 191 213 157 164 142 105 116 189 178 194 120 161 11351 1196.6500000000 161 11351 39 36 1195.9100000000 1197.4000000000 1.4900000000 91 4617 1.0000000000 1 1 1196.6500000000 100.0000000000 36 100 148.5833333333 False False 65 88 126 79 64 181 269 58 72 197 492 83 77 56 100 218 63 138 74 110 204 96 145 103 193 303 169 125 349 77 269 53 144 139 242 128 11352 1201.3500000000 161 11352 63 54 1200.8600000000 1201.7800000000 0.9200000000 94 6698 1.0000000000 1 1 1201.3500000000 100.0000000000 54 100 97.0000000000 False False 118 107 102 96 96 103 76 87 129 75 90 116 112 112 82 122 112 79 108 98 111 107 102 73 134 85 102 98 100 110 107 99 124 79 126 85 82 89 103 67 120 106 113 82 103 82 60 86 94 57 116 85 66 65 11353 1204.9500000000 161 11353 11 10 1204.4700000000 1205.2700000000 0.8000000000 95 8520 1.0000000000 1 1 1204.9500000000 100.0000000000 10 100 64.4000000000 False False 65 64 66 64 53 66 74 58 56 78 11354 1222.4500000000 161 11354 53 42 1221.6200000000 1223.2300000000 1.6100000000 103 9941 1.0000000000 1 1 1222.4500000000 100.0000000000 42 100 99.2857142857 False False 63 64 92 60 69 110 66 86 74 196 154 132 61 75 222 108 60 102 147 103 67 56 69 90 136 77 99 78 80 81 229 63 86 201 92 92 69 83 57 67 190 64 11355 1236.0900000000 161 11355 47 38 1235.1600000000 1236.9100000000 1.7500000000 108 11015 1.0000000000 1 1 1236.0900000000 100.0000000000 38 100 70.1578947368 False False 83 68 65 67 71 52 66 61 87 59 65 68 73 81 59 76 67 78 63 70 81 58 63 64 61 77 82 85 59 78 88 64 90 67 74 61 69 66 11356 1252.9500000000 161 11356 47 47 1252.2800000000 1253.5900000000 1.3100000000 114 4352 0.9122807017 50 57 1253.0500000000 235.2680272749 47 100 559.9787234042 False False 471 342 794 563 521 519 795 422 248 699 708 475 516 369 499 606 862 614 810 282 805 557 644 717 671 611 886 570 393 679 457 224 744 606 811 647 616 218 836 218 416 407 408 757 616 300 390 11357 1259.5900000000 161 11357 65 55 1258.8400000000 1260.3000000000 1.4600000000 118 13947 1.0000000000 1 1 1259.5900000000 100.0000000000 55 100 132.0545454545 False False 144 146 161 119 148 114 162 139 133 132 141 117 134 150 120 126 135 114 122 91 137 124 116 109 236 93 123 134 163 179 130 121 118 113 134 119 165 130 121 129 139 121 129 88 147 126 114 131 132 158 118 135 116 107 160 11358 1262.6200000000 161 11358 10 8 1262.3000000000 1262.8900000000 0.5900000000 118 15260 1.0000000000 1 1 1262.6200000000 100.0000000000 8 100 132.2500000000 False False 85 80 232 117 102 97 139 206 11359 1273.2800000000 161 11359 61 55 1272.8700000000 1273.7400000000 0.8700000000 121 5367 3.0000000000 1 1 1273.2800000000 100.0000000000 55 100 209.6181818181 False False 201 131 221 211 205 237 206 172 228 227 176 150 157 226 112 220 221 207 311 113 147 234 275 192 239 248 253 244 251 214 217 257 232 217 154 212 202 241 299 243 191 225 265 215 194 217 193 180 136 185 137 256 191 239 202 11360 1285.7200000000 161 11360 8 7 1285.4500000000 1286.0200000000 0.5700000000 127 7344 1.0000000000 1 1 1285.7200000000 100.0000000000 7 100 69.7142857142 False False 88 68 69 71 74 55 63 11361 1296.3600000000 161 11361 11 11 1296.1000000000 1296.7200000000 0.6200000000 130 1988 0.1034482758 53 58 1296.3200000000 224.5651708723 11 100 184.3636363636 False False 302 168 297 489 59 99 95 96 56 210 157 11362 1302.0000000000 161 11362 54 41 1301.2800000000 1302.6600000000 1.3800000000 132 10412 1.0000000000 1 1 1302.0000000000 100.0000000000 41 100 117.8536585365 False False 87 170 128 91 67 66 122 87 107 111 86 102 57 220 101 71 97 164 113 88 74 84 87 123 121 85 115 109 96 78 85 106 143 105 131 150 581 75 89 67 193 11363 1319.2200000000 161 11363 47 47 1318.9000000000 1319.6400000000 0.7400000000 140 3082 31.0000000000 1 1 1319.2200000000 100.0000000000 47 100 223.7021276595 False False 69 111 258 177 188 313 189 216 217 155 249 284 150 284 288 78 242 271 260 347 249 224 310 242 195 207 329 224 111 233 74 350 104 241 290 296 223 279 226 239 300 211 91 159 279 309 173 11364 1340.4800000000 161 11364 51 42 1339.8300000000 1341.1200000000 1.2900000000 149 13412 1.0000000000 1 1 1340.4800000000 100.0000000000 42 100 133.3571428571 False False 170 148 178 176 66 136 166 88 164 177 212 156 56 242 162 191 74 112 199 98 117 116 143 143 154 100 88 67 155 179 147 151 77 128 106 96 132 61 60 162 118 130 11365 1350.0400000000 161 11365 50 44 1349.5700000000 1350.7000000000 1.1300000000 154 4227 1.0000000000 4 9 1350.0000000000 476.9729502896 44 100 203.0000000000 False False 114 165 302 92 95 296 376 135 135 295 149 732 69 53 771 104 159 172 352 130 77 200 145 258 125 138 74 123 287 167 211 102 74 144 104 250 143 55 532 513 121 153 118 122 11366 1375.3200000000 161 11366 18 17 1374.8800000000 1375.7800000000 0.9000000000 163 4120 0.1250000000 11 24 1375.2600000000 180.8912140610 17 100 119.6470588235 False False 131 69 143 103 74 234 235 53 101 59 82 124 70 108 89 224 135 f172da52-dc56-437b-a5e1-871d6803822c NA A141006 101 True False False 1 11367 1390.2800000000 161 11367 48 48 1389.8700000000 1390.5900000000 0.7200000000 171 4958 0.9655172413 27 29 1390.2400000000 117.6470905978 48 100 424.4166666666 False False 263 584 414 314 393 352 278 306 518 585 333 361 238 529 829 401 404 419 301 746 721 636 513 292 359 372 557 314 450 290 291 220 525 518 415 286 408 336 718 447 488 274 301 316 401 384 607 365 11368 1405.7600000000 161 11368 8 8 1405.6500000000 1406.1500000000 0.5000000000 180 4930 1.0000000000 2 2 1405.7800000000 100.0000000000 8 100 70.2500000000 False False 59 57 64 59 79 51 86 107 011c13a9-2e87-47ba-8bfc-b4b403574ae9 D141181 A141013 101 True False False 1 11369 1411.0800000000 161 11369 48 48 1410.8300000000 1411.3800000000 0.5500000000 182 2886 0.9259259259 21 27 1411.1000000000 209.7904873488 48 100 573.7708333333 False False 344 541 713 433 460 611 557 390 669 767 618 620 483 602 799 569 471 523 389 1141 770 870 669 475 391 598 773 495 542 416 563 438 743 725 471 421 553 422 603 579 548 556 519 300 620 632 572 577 11370 1421.0000000000 161 11370 48 48 1420.8600000000 1421.2100000000 0.3500000000 188 3448 0.9090909090 5 11 1421.0400000000 280.9725719460 48 100 2088.0833333333 False False 522 975 617 2650 1829 1955 870 1492 2650 5515 1640 1935 1197 3005 5488 796 809 706 1220 916 6535 1756 3261 1197 1360 1122 2902 747 2675 604 2630 454 2671 2224 3168 1596 2307 1086 4884 2129 3688 1207 772 577 1814 2660 5780 1635 11371 1442.2000000000 161 11371 24 19 1441.8000000000 1442.9700000000 1.1700000000 196 12019 0.6666666666 2 3 1442.2900000000 102.3592428494 19 100 79.5263157894 False False 62 92 60 68 91 93 77 78 64 63 71 103 95 77 94 93 104 67 59 11372 1455.4500000000 161 11372 21 21 1455.0400000000 1455.6900000000 0.6500000000 202 14012 1.0000000000 1 1 1455.4500000000 100.0000000000 21 100 67.9047619047 False False 65 84 81 59 76 58 53 61 62 54 74 55 78 82 54 58 68 69 76 84 75 11373 1462.8800000000 161 11373 48 48 1462.4800000000 1463.3100000000 0.8300000000 206 15016 1.0000000000 1 1 1462.8800000000 100.0000000000 48 100 728.6041666666 False False 426 713 805 569 918 860 699 894 681 875 917 535 916 464 626 1364 678 749 901 1850 752 1448 484 621 521 1038 490 484 449 355 746 389 488 447 664 894 535 724 582 1469 444 798 831 456 872 562 581 409 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 11374 1475.7700000000 161 11374 49 49 1475.3200000000 1476.4400000000 1.1200000000 211 619 0.8965517241 79 87 1475.7400000000 190.2818241499 49 100 810.4897959183 False False 248 541 399 640 662 708 395 394 763 2485 553 83 411 531 1057 2741 681 313 525 363 535 2626 487 1255 791 496 312 1055 480 660 230 683 173 2303 991 712 459 655 284 2207 503 1801 537 562 349 599 886 2007 583 11375 1490.4300000000 161 11375 9 8 1490.1000000000 1490.9100000000 0.8100000000 217 7757 1.0000000000 1 1 1490.4300000000 100.0000000000 8 100 80.3750000000 False False 92 79 69 55 59 89 98 102 11376 1493.7800000000 161 11376 20 14 1493.3900000000 1494.3500000000 0.9600000000 218 9212 1.0000000000 1 1 1493.7800000000 100.0000000000 14 100 84.5714285714 False False 54 107 65 83 102 63 62 131 51 62 137 111 97 59 11377 1499.5400000000 161 11377 82 37 1497.7900000000 1500.8500000000 3.0600000000 221 10305 1.0000000000 1 1 1499.5400000000 100.0000000000 37 100 97.9459459459 False False 136 77 139 105 87 76 99 87 60 148 72 82 145 64 79 70 122 104 84 129 63 86 110 91 102 118 79 141 81 154 80 73 169 90 93 56 73 11378 1504.5700000000 161 11378 43 42 1504.2000000000 1505.1200000000 0.9200000000 223 11834 1.0000000000 1 1 1504.5700000000 100.0000000000 42 100 108.5238095238 False False 97 195 118 111 96 109 72 174 125 93 100 143 86 112 109 117 103 126 158 117 95 103 91 119 135 139 139 69 64 122 105 68 73 105 144 79 107 101 100 83 65 91 11379 1508.2000000000 161 11379 21 17 1507.8000000000 1508.5800000000 0.7800000000 226 3619 3.0000000000 1 1 1508.2000000000 100.0000000000 17 100 118.4705882352 False False 67 87 91 68 132 182 63 75 64 441 82 75 60 94 208 128 97 11380 1515.6500000000 161 11380 54 51 1515.1100000000 1516.0700000000 0.9600000000 229 11052 1.0000000000 1 2 1515.6000000000 100.0000000000 51 100 405.2352941176 False False 327 487 333 435 454 383 410 358 90 263 533 457 416 425 519 601 465 97 374 387 454 222 545 491 551 425 443 392 435 392 467 419 366 271 459 305 558 426 533 371 507 453 60 417 458 468 177 450 513 455 370 11381 1520.7000000000 161 11381 56 51 1520.0900000000 1521.4000000000 1.3100000000 232 4536 1.0000000000 1 1 1520.7000000000 100.0000000000 51 100 377.5098039215 False False 370 593 274 478 443 373 374 369 68 227 442 480 372 457 432 434 438 84 346 355 387 183 523 499 509 392 428 390 428 395 407 348 352 290 407 265 501 408 508 297 361 467 77 333 422 480 202 426 490 343 326 11382 1527.2200000000 161 11382 53 44 1526.2500000000 1527.8400000000 1.5900000000 234 4178 1.6666666666 1 3 1527.5500000000 104.2326183790 44 100 171.6136363636 False False 94 74 218 187 138 100 177 220 296 150 153 261 370 97 74 152 107 286 192 244 76 160 86 199 72 243 82 179 156 215 255 167 215 108 254 186 192 94 87 107 157 207 338 126 11383 1531.0000000000 161 11383 44 43 1530.3300000000 1531.8500000000 1.5200000000 235 8118 1.0000000000 1 1 1531.0000000000 100.0000000000 43 100 171.7674418604 False False 142 597 141 139 106 136 244 229 60 175 173 252 100 274 211 309 163 149 165 86 183 97 154 78 352 68 138 119 231 150 209 108 132 186 256 89 208 160 235 121 80 76 105 11384 1543.1400000000 161 11384 55 48 1542.6200000000 1543.5500000000 0.9300000000 244 4986 1.3333333333 3 3 1543.1400000000 100.0000000000 48 100 125.4583333333 False False 122 146 104 114 126 125 102 151 121 128 98 125 85 139 156 69 236 147 102 111 168 125 131 112 90 91 162 122 98 100 101 84 180 118 98 93 103 114 297 159 133 115 101 121 96 109 169 125 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 11385 1570.4400000000 161 11385 48 48 1569.9300000000 1570.8400000000 0.9100000000 256 57 0.8070175438 54 57 1570.4800000000 145.0304363733 48 100 359.5416666666 False False 166 383 262 323 200 352 375 430 166 292 286 359 495 338 347 694 200 810 565 426 370 596 305 268 423 455 311 813 386 291 300 269 343 295 341 367 307 338 245 473 250 361 351 157 320 338 231 285 11386 1583.5600000000 161 11386 23 21 1583.0900000000 1583.9400000000 0.8500000000 262 2566 1.2000000000 2 5 1583.5600000000 253.7354483703 21 100 162.2380952380 False False 154 238 125 185 167 67 128 209 284 177 136 208 192 92 197 72 123 256 135 182 80 11387 1599.2900000000 161 11387 48 48 1598.7400000000 1599.6300000000 0.8900000000 272 13654 1.0000000000 1 1 1599.2900000000 100.0000000000 48 100 376.6041666666 False False 140 249 318 551 506 431 353 333 541 295 303 432 226 270 415 282 205 364 354 132 246 481 351 445 279 207 336 393 612 149 110 384 118 498 853 571 692 378 606 552 397 453 386 126 183 523 690 358 11388 1612.2800000000 161 11388 44 40 1611.5300000000 1612.8900000000 1.3600000000 276 389 5.0000000000 1 1 1612.2800000000 100.0000000000 40 100 151.3000000000 False False 176 103 56 181 204 152 102 91 151 107 311 74 95 345 67 186 234 70 128 150 77 141 177 97 154 431 169 65 135 106 133 78 53 186 281 231 108 240 86 121 11389 1616.0600000000 161 11389 11 10 1615.6000000000 1616.6300000000 1.0300000000 277 5777 1.0000000000 1 1 1616.0600000000 100.0000000000 10 100 74.5000000000 False False 83 150 78 67 56 56 86 61 56 52 11390 1639.8200000000 161 11390 44 35 1639.1900000000 1640.4700000000 1.2800000000 287 7556 1.0000000000 1 1 1639.8200000000 100.0000000000 35 100 79.2571428571 False False 70 99 71 70 56 57 72 84 71 100 71 77 81 54 92 118 96 59 65 101 66 52 87 74 126 60 68 63 91 60 87 85 85 116 90 11391 1645.0400000000 161 11391 49 37 1644.1900000000 1645.8300000000 1.6400000000 289 819 0.2941176470 15 17 1644.8800000000 127.6325019942 37 100 133.3243243243 False False 128 176 104 151 98 173 117 61 60 135 116 103 163 184 167 162 216 110 60 129 58 183 147 70 161 158 115 139 79 208 154 199 130 163 192 81 83 11392 1657.2000000000 161 11392 30 22 1656.3500000000 1657.8000000000 1.4500000000 293 10394 1.0000000000 1 1 1657.2000000000 100.0000000000 22 100 73.3181818181 False False 58 99 66 77 75 66 62 60 51 80 61 79 93 59 78 82 70 85 71 81 74 86 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 11393 1665.0400000000 161 11393 47 47 1664.5500000000 1665.5300000000 0.9800000000 296 2415 0.8000000000 57 60 1665.0100000000 131.5844673982 47 100 349.2765957446 False False 88 137 748 358 290 498 284 233 258 351 363 292 518 339 465 544 173 216 182 347 464 234 581 579 285 302 500 139 186 87 540 91 683 468 328 321 373 310 285 231 381 530 393 292 542 417 190 11394 1681.2300000000 161 11394 17 15 1680.6900000000 1681.8500000000 1.1600000000 304 1762 5.0000000000 1 1 1681.2300000000 100.0000000000 15 100 71.4666666666 False False 136 68 58 62 75 60 62 88 56 67 59 73 70 63 75 11395 1690.8900000000 161 11395 31 25 1689.9500000000 1691.4700000000 1.5200000000 309 9429 0.3333333333 4 6 1690.9000000000 109.5629762663 25 100 83.8800000000 False False 53 102 76 86 77 66 125 127 91 75 74 53 97 85 64 70 143 57 58 100 108 74 107 73 56 11396 1698.6200000000 161 11396 59 55 1698.1700000000 1698.9200000000 0.7500000000 315 3208 2.0000000000 1 1 1698.6200000000 100.0000000000 55 100 240.0727272727 False False 388 609 422 176 177 297 219 133 298 140 255 149 108 252 111 211 247 132 292 173 108 476 280 192 279 250 221 167 349 200 200 242 212 174 255 260 405 281 364 164 258 255 328 170 155 118 158 201 191 133 301 322 253 320 173 11397 1702.4000000000 161 11397 12 11 1702.1300000000 1702.8400000000 0.7100000000 316 6073 1.0000000000 1 1 1702.4000000000 100.0000000000 11 100 90.3636363636 False False 222 63 93 76 68 74 73 75 72 78 100 11398 1704.9700000000 161 11398 33 32 1704.5100000000 1705.4800000000 0.9700000000 318 7458 1.0000000000 1 1 1704.9700000000 100.0000000000 32 100 105.5000000000 False False 97 62 137 61 98 68 118 107 89 150 90 75 82 75 91 407 55 120 88 81 78 106 54 203 63 187 71 127 52 66 101 117 11399 1707.8100000000 161 11399 53 53 1707.5100000000 1708.1800000000 0.6700000000 319 9086 1.0000000000 1 1 1707.8100000000 100.0000000000 53 100 525.2830188679 False False 602 793 412 352 573 369 625 447 609 483 536 784 341 382 281 622 492 754 434 595 516 702 392 130 702 761 686 313 466 586 643 271 469 643 175 666 691 473 664 429 704 304 706 647 489 556 683 378 589 293 432 613 582 11400 1712.0500000000 161 11400 48 48 1711.6800000000 1712.4300000000 0.7500000000 320 3960 2.0000000000 1 1 1712.0500000000 100.0000000000 48 100 147.4583333333 False False 182 399 132 128 119 161 112 124 120 140 137 143 165 170 174 175 153 135 143 123 158 163 141 129 148 125 168 153 147 135 135 148 137 168 173 142 135 145 141 153 117 139 129 84 158 149 112 111 8829a273-5a01-4823-81c7-7063faa276c1 D171803 A171025 101 True False False 1 11401 1716.0400000000 161 11401 48 47 1715.4700000000 1716.3700000000 0.9000000000 322 3594 0.9090909090 11 11 1716.0000000000 100.0000000000 47 100 210.6382978723 False False 189 129 199 359 176 242 216 283 59 97 288 375 336 208 143 237 167 239 241 77 135 265 333 192 151 299 304 242 137 488 174 134 210 251 160 272 171 87 209 95 260 184 91 220 286 139 151 c58e0717-cc79-44c4-84ae-5874893a1364 NA A174005 101 True False False 1 11402 1720.5100000000 161 11402 47 47 1720.2400000000 1720.7200000000 0.4800000000 324 3107 0.6666666666 18 30 1720.4500000000 199.7341053013 47 100 346.8936170212 False False 432 209 490 255 403 334 392 563 327 71 446 418 308 275 170 193 359 397 357 860 132 254 235 781 545 309 379 614 228 432 411 342 158 408 250 342 320 405 169 341 218 217 310 434 316 189 306 11403 1725.8900000000 161 11403 8 7 1725.5900000000 1726.4900000000 0.9000000000 327 14488 1.0000000000 1 1 1725.8900000000 100.0000000000 7 100 92.0000000000 False False 158 65 57 89 65 130 80 11404 1736.6900000000 161 11404 49 48 1736.3800000000 1737.5600000000 1.1800000000 331 4526 1.0000000000 1 1 1736.6900000000 100.0000000000 48 100 281.2916666666 False False 238 275 341 447 279 359 327 308 77 84 375 435 464 282 201 377 289 329 335 101 164 251 365 425 246 233 347 359 280 236 413 306 199 267 316 253 360 223 163 280 97 271 306 178 279 357 178 227 11405 1745.4800000000 161 11405 49 49 1745.1200000000 1745.7500000000 0.6300000000 333 2225 0.2500000000 6 20 1745.4800000000 1293.4227381703 49 100 701.7551020408 False False 751 488 838 728 700 702 836 71 952 693 255 870 918 747 639 498 600 632 810 834 1584 385 474 622 1349 820 574 790 1076 607 776 930 668 469 979 676 682 666 769 498 635 506 620 686 272 802 750 553 606 11406 1756.8400000000 161 11406 46 44 1756.3900000000 1757.2300000000 0.8400000000 337 8116 1.0000000000 1 1 1756.8400000000 100.0000000000 44 100 237.4772727272 False False 217 208 203 417 220 284 222 293 311 372 343 245 162 284 221 303 247 193 257 239 192 217 292 335 240 177 410 147 148 254 337 139 284 221 141 234 66 74 290 267 182 245 145 171 11407 1767.9600000000 161 11407 44 42 1767.5300000000 1768.4500000000 0.9200000000 339 9732 1.0000000000 1 1 1767.9600000000 100.0000000000 42 100 371.7142857142 False False 255 205 324 742 265 451 402 455 450 666 639 432 104 507 248 480 404 273 466 416 179 218 522 435 426 297 723 248 396 426 246 464 305 91 356 528 398 66 216 506 192 190 11408 1774.7900000000 161 11408 62 48 1773.6200000000 1775.4000000000 1.7800000000 340 11018 1.0000000000 1 1 1774.7900000000 100.0000000000 48 100 161.6875000000 False False 224 96 243 170 175 189 181 277 140 68 201 190 154 117 140 104 229 165 172 146 89 100 131 317 199 157 196 219 101 171 239 211 127 158 173 137 97 235 95 178 125 93 124 74 217 123 128 166 11409 1789.5800000000 161 11409 50 48 1789.2800000000 1790.1900000000 0.9100000000 345 2694 3.0000000000 2 2 1789.5800000000 100.0000000000 48 100 332.8333333333 False False 152 209 84 340 285 391 352 378 312 438 334 399 399 308 414 406 147 340 326 347 479 299 362 283 384 312 366 373 371 149 378 186 478 317 409 304 348 269 355 400 392 308 349 181 382 411 382 388 8f5d336a-442d-434a-9fb0-e400ff74e343 Citric acid Acid (Tricarboxylic) M000069 101 no C6H8O7 InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) 77-92-9 ChEBI:30769 C00158 citrate 5cb91881-3359-4fbb-a8e4-dd2f007f01ba Citric acid (4TMS) A182004 101 C18H40O7Si4 True False False 1 11410 1802.5200000000 161 11410 46 46 1802.0800000000 1803.0200000000 0.9400000000 347 2940 0.8550724637 58 69 1802.5500000000 259.4472370437 46 100 2139.6304347826 False False 1249 1682 2131 2432 1414 1635 3178 4070 2083 2176 1409 2562 4807 1273 3001 1244 1286 1458 4925 1783 3146 2712 1097 1490 2593 1670 1978 1019 1786 689 3622 2123 1561 1449 1902 1095 4158 1592 2334 1397 1697 2181 1856 2814 2965 1699 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 11411 1811.5600000000 161 11411 48 48 1811.2800000000 1812.3700000000 1.0900000000 348 162 0.9237288135 31 118 1811.6000000000 2197.4093380581 48 100 17256.9375000000 False False 16232 15980 16847 15216 16270 15468 16027 16565 18941 22009 16353 15205 16184 17128 24658 16273 16490 16194 16278 16346 23006 16119 19822 16584 15732 14898 16931 16304 17313 16087 15222 16341 22058 16988 17466 16335 16302 16933 22257 16563 20501 15304 16461 16489 16266 17250 19117 17020 11412 1815.6100000000 161 11412 29 29 1814.8900000000 1816.2600000000 1.3700000000 348 164 0.8888888888 4 9 1815.6100000000 512.1436857116 29 100 10287.2068965517 False False 12077 1474 11482 9277 10610 2299 11901 11830 12395 1473 11796 1108 11523 11168 13828 11857 10892 11831 14484 11206 9518 12827 11672 12596 11931 10032 12068 12889 10285 11413 1825.2900000000 161 11413 45 30 1824.2600000000 1826.0900000000 1.8300000000 352 7512 1.0000000000 1 1 1825.2900000000 100.0000000000 30 100 97.9000000000 False False 169 350 165 98 81 66 75 62 71 88 76 51 104 88 55 71 106 90 77 98 68 154 87 98 56 69 106 93 92 73 11414 1839.8500000000 161 11414 51 46 1839.0600000000 1840.1700000000 1.1100000000 358 1924 9.0000000000 3 3 1839.8500000000 100.0000000000 46 100 288.7608695652 False False 228 299 255 304 376 302 326 110 232 418 303 366 321 307 319 278 250 317 244 245 375 387 515 268 235 273 342 234 313 277 154 213 273 306 364 334 208 151 321 149 322 404 276 382 185 222 11415 1848.5200000000 161 11415 49 47 1848.0800000000 1848.9900000000 0.9100000000 362 2173 54.0000000000 1 1 1848.5200000000 100.0000000000 47 100 242.7872340425 False False 327 811 373 143 144 172 114 177 116 285 127 92 237 250 191 191 1443 263 108 158 378 163 182 214 159 129 219 280 353 129 306 375 135 150 189 145 108 314 147 200 221 122 255 156 216 231 213 11416 1854.5700000000 161 11416 54 46 1853.6900000000 1855.1300000000 1.4400000000 365 2323 6.0000000000 1 1 1854.5700000000 100.0000000000 46 100 164.4347826086 False False 148 296 154 208 176 172 187 221 148 66 240 181 202 165 98 230 223 207 90 68 237 110 200 190 190 164 193 178 187 199 173 69 163 140 177 135 186 61 170 180 206 150 127 124 82 93 11417 1857.7200000000 161 11417 10 10 1857.2400000000 1858.0500000000 0.8100000000 365 13108 1.0000000000 1 1 1857.7200000000 100.0000000000 10 100 164.1000000000 False False 72 138 115 52 740 60 164 170 53 77 11418 1862.8500000000 161 11418 8 8 1862.6800000000 1863.0800000000 0.4000000000 368 14278 1.0000000000 1 1 1862.8500000000 100.0000000000 8 100 65.5000000000 False False 61 65 74 65 66 71 65 57 11419 1868.8100000000 161 11419 58 48 1867.9400000000 1869.4200000000 1.4800000000 371 4752 1.0000000000 1 1 1868.8100000000 100.0000000000 48 100 130.5833333333 False False 169 361 176 103 112 101 109 107 80 175 87 111 115 145 129 133 441 163 101 102 150 126 102 118 110 99 117 145 87 184 98 179 115 95 130 102 71 113 181 98 91 105 93 121 65 135 93 125 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 11420 1874.6100000000 161 11420 48 48 1874.3600000000 1875.0300000000 0.6700000000 372 733 0.8484848484 10 33 1874.6900000000 1004.5433766847 48 100 2849.4375000000 False False 3824 8835 3613 1553 1535 1867 1476 2258 1020 2599 1846 1299 2362 2244 2474 2147 14542 8128 1810 1806 3348 1985 1792 3452 1571 1777 2263 7457 1180 3685 1698 3519 3748 1532 1885 2060 1675 1592 2861 2186 2016 2351 1469 3710 1814 2312 2581 2016 11421 1895.5000000000 161 11421 51 48 1895.0900000000 1895.8300000000 0.7400000000 380 584 2.0000000000 1 3 1895.5000000000 125.4406434430 48 100 382.9583333333 False False 515 1143 507 190 218 274 172 299 100 235 247 108 323 291 375 312 1826 989 246 278 466 276 284 384 202 228 299 1057 148 417 266 546 572 242 273 256 256 273 463 292 283 340 191 567 206 298 323 326 11422 1900.1600000000 161 11422 30 24 1899.4600000000 1900.8000000000 1.3400000000 382 9507 1.0000000000 1 1 1900.1600000000 100.0000000000 24 100 69.1250000000 False False 85 109 75 69 59 56 61 58 56 58 91 67 68 73 79 65 72 70 57 66 84 60 65 56 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 11423 1916.1900000000 161 11423 49 49 1915.8200000000 1916.7200000000 0.9000000000 387 2723 0.2093023255 4 86 1916.2800000000 8120.9048614783 49 100 2169.7346938775 False False 10112 21478 4806 582 469 618 2546 56 2045 216 262 870 1190 1509 275 218 375 7991 604 838 381 328 3151 284 3926 493 2279 369 3315 437 7697 559 9612 227 291 446 2531 389 1851 266 670 188 646 418 6137 914 320 275 857 11424 1928.5400000000 161 11424 49 48 1928.2600000000 1929.1100000000 0.8500000000 391 12223 1.0000000000 1 1 1928.5400000000 100.0000000000 48 100 540.9583333333 False False 463 890 548 546 522 475 591 485 396 537 600 464 602 533 478 709 690 716 547 850 427 666 501 668 484 537 534 621 529 536 530 492 445 454 521 550 569 511 454 579 368 530 534 401 512 486 412 473 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 11425 1939.9300000000 161 11425 48 48 1939.3100000000 1940.4400000000 1.1300000000 397 1378 0.7956204379 41 137 1939.9200000000 2341.1335205231 48 100 11925.6250000000 False False 14260 19149 10552 9268 11889 11369 16317 18021 6133 3948 13459 11624 16442 8762 3274 21208 10363 20540 20035 23625 3733 20694 6427 12967 14600 19050 7245 19810 9059 13158 8818 12736 3177 7736 9922 15873 8582 17011 3075 19170 2554 11381 12313 11121 12936 7098 2403 9543 11426 1944.2500000000 161 11426 11 10 1943.9100000000 1944.5200000000 0.6100000000 398 5488 1.0000000000 3 3 1944.2500000000 100.0000000000 10 100 122.8000000000 False False 147 62 75 108 197 64 202 164 75 134 86853840-8490-4c46-9a98-0493810bcbc2 Gulonic acid Acid (Hexonic) M000598 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m1/s1 C00817 gulonate ffcc7b49-5d41-4f7b-aba3-0844d450ca1a Gulonic acid (6TMS) A196001 101 C24H60O7Si6 True False False 1 11427 1946.1300000000 161 11427 7 7 1945.6900000000 1946.3500000000 0.6600000000 399 396 0.3061224489 26 49 1946.0100000000 297.5502706524 7 100 357.0000000000 False False 519 277 428 98 360 380 437 11428 1969.5900000000 161 11428 18 17 1968.8800000000 1970.0500000000 1.1700000000 405 7577 1.0000000000 1 1 1969.5900000000 100.0000000000 17 100 65.9411764705 False False 67 78 64 64 73 57 74 54 53 60 64 78 69 68 57 75 66 11429 1977.1800000000 161 11429 44 37 1976.1800000000 1977.7900000000 1.6100000000 407 9065 1.0000000000 1 1 1977.1800000000 100.0000000000 37 100 93.4054054054 False False 105 95 84 77 87 102 133 104 83 114 70 106 107 91 70 111 136 134 114 67 96 138 79 80 73 72 64 87 58 73 78 117 115 102 88 69 77 11430 1979.9000000000 161 11430 25 24 1979.4900000000 1981.1400000000 1.6500000000 409 10295 1.0000000000 1 1 1979.9000000000 100.0000000000 24 100 102.8333333333 False False 66 265 77 84 97 73 163 104 59 159 67 87 85 118 161 58 109 95 59 68 114 111 72 117 c48e2479-ae80-43fd-8aeb-fc691d866f5b NA A199009 101 C22H54O6Si5 True False False 1 11431 1986.7200000000 161 11431 52 46 1986.1000000000 1987.4100000000 1.3100000000 411 683 0.6666666666 24 24 1986.7200000000 100.0000000000 46 100 264.5652173913 False False 283 609 317 228 245 230 320 330 114 96 255 211 337 166 87 453 305 478 413 534 92 458 145 282 269 384 180 417 184 304 239 281 62 167 189 325 184 273 365 71 238 224 237 232 157 200 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 11432 1997.3400000000 161 11432 47 47 1996.8200000000 1997.8800000000 1.0600000000 413 453 0.8606557377 74 122 1997.3900000000 324.0781762424 47 100 1391.5319148936 False False 2465 3613 922 1163 1297 1667 1681 592 1072 1909 1316 1335 981 1279 1420 3092 1496 1330 357 1330 2373 1211 1922 914 1358 1128 2011 1343 1582 1039 1375 1289 749 1123 1257 1023 1034 1324 1572 628 1118 1528 1993 1339 1146 928 778 11433 2014.8800000000 161 11433 10 10 2014.4400000000 2015.1500000000 0.7100000000 419 14313 1.0000000000 1 1 2014.8800000000 100.0000000000 10 100 62.6000000000 False False 79 69 61 55 64 61 59 54 58 66 11434 2070.7300000000 161 11434 48 48 2070.3900000000 2071.1400000000 0.7500000000 438 2804 0.8369565217 63 92 2070.8100000000 234.7458221277 48 100 532.9791666666 False False 473 967 548 565 591 448 622 511 438 492 590 486 613 585 366 737 591 617 634 667 378 567 576 692 463 554 566 631 565 390 522 501 328 473 539 549 486 520 404 769 247 539 589 484 506 401 341 462 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 11435 2078.5000000000 161 11435 48 48 2077.9100000000 2078.9500000000 1.0400000000 441 3994 0.8066298342 34 181 2078.5000000000 2899.3928303199 48 100 10924.3333333333 False False 6069 12769 5755 10738 10616 11227 13613 12282 10335 9698 10396 11868 14002 12043 8172 16087 5590 14188 14266 14927 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100.0000000000 48 100 142.6875000000 False False 169 172 128 123 129 156 132 138 157 139 146 122 146 138 130 167 180 145 152 178 110 168 145 137 147 145 168 146 152 99 135 134 120 136 127 143 145 183 125 176 103 148 127 122 136 141 127 157 11439 2136.7400000000 161 11439 48 48 2136.2400000000 2137.3200000000 1.0800000000 457 1624 0.9180327868 53 61 2136.8000000000 152.7759495032 48 100 7188.4791666666 False False 7525 4555 7226 7750 7280 7420 6724 7360 7263 7955 7430 7866 7492 7471 8058 6377 6890 7432 6802 5773 7322 6593 7175 6606 7427 7048 7134 6900 7770 6884 7659 8032 7043 7912 8427 7430 7381 7475 7392 6519 5433 7504 6847 6764 8134 7393 7083 7111 11440 2142.8400000000 161 11440 7 7 2142.4400000000 2143.0800000000 0.6400000000 461 13640 1.0000000000 1 1 2142.8400000000 100.0000000000 7 100 94.0000000000 False False 107 70 82 75 124 125 75 11441 2151.2800000000 161 11441 27 20 2150.3200000000 2152.1200000000 1.8000000000 462 14974 1.0000000000 1 1 2151.2800000000 100.0000000000 20 100 69.2000000000 False False 92 78 62 63 56 58 62 58 61 90 92 61 72 80 63 73 76 57 72 58 11442 2200.0900000000 161 11442 51 33 2198.8200000000 2200.9800000000 2.1600000000 475 5751 1.0000000000 1 1 2200.0900000000 100.0000000000 33 100 69.7878787878 False False 69 71 68 73 58 71 68 76 69 65 83 80 76 88 73 61 68 68 64 66 76 72 69 84 60 61 67 56 64 79 61 64 75 4096305e-227b-4c61-950f-5e1837169053 NA A225003 101 True False False 1 11443 2243.3900000000 161 11443 48 48 2243.0400000000 2244.0900000000 1.0500000000 483 3304 0.9158878504 44 107 2243.3900000000 653.4449320793 48 100 2837.9791666666 False False 2509 5086 3223 2409 2697 2667 2847 3293 2456 3486 2990 2461 2553 2561 3278 3822 3693 2875 3613 3393 3286 3763 3041 2857 1956 3108 2933 2343 2602 2128 2617 2241 2799 2926 2618 2776 2374 2623 2990 3146 1831 2147 2558 2298 2525 2827 2875 2123 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 11444 2278.1400000000 161 11444 48 48 2277.5900000000 2278.7400000000 1.1500000000 492 1494 0.8173913043 68 115 2278.2100000000 787.8368975029 48 100 4718.3125000000 False False 4206 4568 4599 5003 4746 4465 5243 4706 4338 4692 4951 4838 5044 4720 4376 5095 5009 5086 4972 5027 4360 4976 4943 5858 4701 5094 5027 5084 5170 3944 5097 3990 3933 4767 4884 4990 5272 4872 4021 4819 2984 4457 5178 3539 4878 4946 4258 4753 11445 2283.7600000000 161 11445 48 48 2282.8600000000 2284.7100000000 1.8500000000 493 10234 1.0000000000 1 1 2283.7600000000 100.0000000000 48 100 378.0625000000 False False 315 532 315 372 411 359 545 392 389 364 369 411 427 342 322 501 351 509 413 622 348 517 416 552 227 340 396 122 395 208 365 297 346 322 391 433 448 265 311 489 205 372 445 251 394 412 316 303 11446 2288.5300000000 161 11446 8 7 2287.9300000000 2288.8100000000 0.8800000000 495 11611 1.0000000000 1 1 2288.5300000000 100.0000000000 7 100 108.0000000000 False False 111 164 110 69 110 74 118 11447 2300.8300000000 161 11447 49 39 2300.2700000000 2301.9600000000 1.6900000000 500 12977 1.0000000000 2 2 2300.7600000000 100.0000000000 39 100 110.4871794871 False False 111 95 84 97 97 97 140 112 61 122 183 132 103 105 141 103 153 72 76 81 129 68 138 67 125 105 152 165 69 85 57 211 140 114 90 80 132 143 74 11448 2326.3400000000 161 11448 48 39 2325.6400000000 2327.2100000000 1.5700000000 505 7 0.7272727272 6 11 2326.4200000000 356.7425255303 39 100 167.0512820512 False False 231 148 165 75 392 251 191 114 535 74 268 244 85 80 284 80 97 134 134 136 365 88 212 211 80 422 90 59 63 67 92 69 64 127 198 74 115 329 72 bdba1211-1afe-4cf4-8ed6-509bff3a2b57 NA A237001 101 True False False 1 11449 2352.0800000000 161 11449 47 47 2351.7900000000 2352.5600000000 0.7700000000 514 3635 0.7884615384 33 52 2352.0200000000 224.5761642493 47 100 603.8085106382 False False 960 1927 1743 430 553 382 528 476 496 453 702 409 452 438 293 535 1577 574 563 683 541 744 610 795 341 499 563 587 363 848 407 787 477 346 396 442 478 368 537 531 271 588 468 932 619 370 297 11450 2400.8400000000 161 11450 26 19 2399.2000000000 2401.1600000000 1.9600000000 525 6592 1.0000000000 1 1 2400.8400000000 100.0000000000 19 100 77.5263157894 False False 117 94 71 60 69 60 75 110 71 59 72 96 116 74 60 69 66 77 57 11451 2548.0000000000 161 11451 45 25 2546.5000000000 2548.9400000000 2.4400000000 555 8090 1.0000000000 1 1 2548.0000000000 100.0000000000 25 100 76.0800000000 False False 66 87 98 78 68 62 98 82 91 84 118 81 66 66 56 59 76 71 64 67 75 58 69 70 92 11452 2601.9100000000 161 11452 67 50 2600.8900000000 2603.1800000000 2.2900000000 566 9538 1.0000000000 1 1 2601.9100000000 100.0000000000 50 100 93.9000000000 False False 105 62 99 110 79 118 87 104 108 90 65 74 61 124 93 70 144 75 88 103 83 71 84 121 75 114 120 52 114 86 80 68 95 124 85 98 89 95 104 111 54 112 119 77 68 94 99 125 107 112 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 11453 2616.6700000000 161 11453 47 47 2616.0500000000 2617.1800000000 1.1300000000 569 1103 0.9310344827 69 87 2616.6300000000 496.3981242152 47 100 3693.9148936170 False False 3584 3297 3636 3443 3916 3426 3195 3371 4456 4157 3351 4126 3365 4323 4890 3281 3531 3276 3297 3406 4409 3351 4121 3296 3158 3103 3923 3441 4201 3311 3580 3751 4558 4354 3214 3411 3587 3427 4348 3195 3106 3475 3547 3986 3586 4659 4189 11454 2619.5800000000 161 11454 14 13 2619.1600000000 2620.0400000000 0.8800000000 569 1108 0.7272727272 10 11 2619.6600000000 180.9860179723 13 100 2660.6153846153 False False 1255 3065 2747 3331 4112 2463 1523 3895 1372 2211 1413 4124 3077 11455 2621.6300000000 161 11455 17 17 2621.3400000000 2622.5600000000 1.2200000000 569 1278 2.0000000000 1 1 2621.6300000000 100.0000000000 17 100 2129.7058823529 False False 2256 1721 1946 2012 2815 2672 2676 2730 2585 1927 304 3025 2219 2202 2026 1688 1401 11456 2657.1300000000 161 11456 22 20 2656.0700000000 2657.8100000000 1.7400000000 580 14878 1.0000000000 1 1 2657.1300000000 100.0000000000 20 100 65.9000000000 False False 71 92 60 55 60 56 66 67 73 74 52 60 83 84 58 59 59 66 68 55 11457 2697.7700000000 161 11457 33 25 2696.7900000000 2698.5300000000 1.7400000000 593 4608 0.4000000000 1 5 2697.7700000000 119.4323634955 25 100 101.6400000000 False False 69 151 72 61 80 118 124 165 113 89 84 84 91 83 142 77 124 76 99 123 141 90 101 92 92 11458 2720.2400000000 161 11458 66 42 2718.9700000000 2721.4600000000 2.4900000000 598 969 0.3333333333 1 9 2720.0600000000 156.2749511591 42 100 90.0952380952 False False 62 149 94 99 96 115 99 84 84 110 90 63 102 123 96 75 97 82 82 101 81 169 56 81 87 89 69 66 68 68 100 82 81 82 111 62 77 65 115 85 81 106 11459 2731.7600000000 161 11459 55 48 2731.0000000000 2732.6500000000 1.6500000000 600 8813 1.0000000000 1 1 2731.7600000000 100.0000000000 48 100 203.7291666666 False False 181 328 214 204 188 239 202 253 156 142 209 239 257 194 142 242 254 290 235 213 121 287 145 186 215 246 176 221 196 243 213 213 164 271 184 238 203 229 124 199 79 162 232 142 217 214 125 152 11460 2786.3500000000 161 11460 59 55 2785.8000000000 2787.1400000000 1.3400000000 615 612 3.0000000000 1 1 2786.3500000000 100.0000000000 55 100 246.9454545454 False False 283 149 292 276 237 270 215 116 269 358 199 233 136 278 173 296 287 219 395 197 188 245 264 188 305 282 229 304 230 263 210 258 262 212 242 264 276 311 308 235 273 266 327 221 195 385 167 120 168 198 191 279 321 324 193 11461 2798.8500000000 161 11461 58 55 2798.3000000000 2799.6400000000 1.3400000000 617 427 0.7500000000 4 4 2798.8900000000 100.0000000000 55 100 463.5272727272 False False 365 309 480 381 432 505 480 135 605 666 428 482 273 803 92 539 630 240 792 284 403 623 433 410 559 572 648 433 743 345 175 530 739 370 215 676 506 641 415 363 466 492 667 427 347 632 438 94 407 480 146 700 720 547 211 11462 2817.4400000000 161 11462 23 21 2816.7900000000 2818.1700000000 1.3800000000 620 3286 0.1666666666 15 18 2817.4400000000 140.8928330334 21 100 84.8095238095 False False 84 58 74 113 114 76 58 119 100 95 78 57 79 74 79 58 102 55 95 71 142 11463 3072.0800000000 161 11463 54 46 3071.1000000000 3073.0900000000 1.9900000000 670 14385 1.0000000000 1 1 3072.0800000000 100.0000000000 46 100 129.1086956521 False False 167 292 221 76 74 140 112 189 105 114 126 98 130 110 168 107 184 115 83 132 113 157 88 224 80 119 149 88 139 110 173 122 156 110 116 134 133 125 96 75 89 92 171 174 85 78 11464 3323.7600000000 161 11464 63 45 3322.7600000000 3324.7000000000 1.9400000000 754 2903 0.1025641025 9 39 3323.7000000000 271.0227208835 45 100 138.0444444444 False False 159 168 176 108 134 132 114 219 72 97 128 109 167 111 234 92 152 168 143 246 95 156 66 150 90 148 144 93 101 166 126 154 95 185 129 286 84 105 106 76 70 213 169 211 65 11465 969.3400000000 162 11465 38 26 968.7400000000 970.1800000000 1.4400000000 8 6531 1.0000000000 1 1 969.3400000000 100.0000000000 26 100 71.7307692307 False False 57 89 87 82 82 67 74 74 78 60 63 63 75 75 71 62 71 81 69 77 73 64 57 67 71 76 11466 998.7300000000 162 11466 29 25 997.5800000000 1000.2900000000 2.7100000000 17 8033 1.0000000000 1 1 998.7300000000 100.0000000000 25 100 94.3200000000 False False 57 78 76 72 99 89 79 73 61 167 193 81 79 102 63 67 93 104 66 58 211 100 54 70 166 11467 1018.1000000000 162 11467 20 14 1017.0300000000 1018.5300000000 1.5000000000 24 9481 1.0000000000 1 1 1018.1000000000 100.0000000000 14 100 68.9285714285 False False 87 64 80 63 90 52 64 79 57 57 68 72 58 74 11468 1019.0600000000 162 11468 8 8 1018.9000000000 1019.3900000000 0.4900000000 24 10930 1.0000000000 1 1 1019.0600000000 100.0000000000 8 100 66.8750000000 False False 61 58 56 94 67 61 73 65 11469 1030.3100000000 162 11469 15 13 1029.6500000000 1030.6000000000 0.9500000000 29 1793 3.0000000000 1 1 1030.3100000000 100.0000000000 13 100 67.0000000000 False False 79 58 59 59 79 68 69 57 79 55 59 57 93 11470 1104.2200000000 162 11470 30 27 1103.8400000000 1104.8700000000 1.0300000000 56 4489 3.0000000000 1 1 1104.2200000000 100.0000000000 27 100 230.6296296296 False False 92 61 75 56 714 112 288 244 86 590 628 55 460 62 286 94 63 70 92 237 217 309 165 616 240 215 100 11471 1107.9800000000 162 11471 11 9 1107.4700000000 1108.4600000000 0.9900000000 58 14891 1.0000000000 1 1 1107.9800000000 100.0000000000 9 100 75.2222222222 False False 58 62 106 54 68 58 88 79 104 11472 1112.6100000000 162 11472 19 17 1111.7600000000 1113.2000000000 1.4400000000 59 5663 1.0000000000 1 1 1112.6100000000 100.0000000000 17 100 93.2941176470 False False 55 137 61 67 168 63 132 72 99 62 60 93 63 92 76 162 124 11473 1131.0200000000 162 11473 58 55 1129.7100000000 1131.9500000000 2.2400000000 70 1862 6.5000000000 1 2 1131.0900000000 413.5152057355 55 100 2861.0545454545 False False 384 226 5235 778 753 7237 4004 2930 334 2686 14534 2682 2356 4642 2350 3542 7973 1763 1325 6854 1502 181 262 391 485 1452 120 2128 1043 432 7666 1233 101 1729 1889 4882 8429 1153 3602 1179 448 1573 1435 1714 485 5490 3094 3897 4700 9141 1188 2400 2190 980 6176 11474 1146.0700000000 162 11474 40 29 1145.4400000000 1146.6500000000 1.2100000000 72 7367 0.6666666666 3 3 1146.4100000000 100.0000000000 29 100 73.1379310344 False False 65 128 83 71 57 55 81 74 69 56 66 61 81 78 70 63 97 63 70 80 73 90 56 70 79 83 59 80 63 11475 1182.7400000000 162 11475 14 13 1182.4000000000 1183.1700000000 0.7700000000 88 10113 1.0000000000 1 1 1182.7400000000 100.0000000000 13 100 62.6923076923 False False 67 55 64 61 51 63 65 51 85 72 58 64 59 11476 1196.8200000000 162 11476 41 39 1196.1400000000 1197.4600000000 1.3200000000 91 3766 11.0000000000 1 1 1196.8200000000 100.0000000000 39 100 235.5128205128 False False 118 105 201 118 236 491 75 121 112 290 940 130 144 90 146 416 109 260 104 106 140 350 148 233 130 394 656 248 92 198 96 502 112 261 94 196 335 544 144 11477 1252.9400000000 162 11477 50 44 1252.0600000000 1253.8600000000 1.8000000000 114 4355 1.0000000000 2 4 1253.0400000000 102.6731923366 44 100 122.7045454545 False False 100 230 63 166 101 96 82 153 87 69 155 139 128 119 60 110 132 150 130 175 59 155 116 128 137 124 122 136 126 88 160 98 151 106 156 119 145 181 87 97 91 177 117 78 11478 1259.9100000000 162 11478 63 40 1258.6700000000 1260.8600000000 2.1900000000 118 14242 1.0000000000 1 1 1259.9100000000 100.0000000000 40 100 80.3250000000 False False 68 80 126 74 74 69 85 68 74 69 103 67 98 52 69 89 75 70 143 74 93 90 73 73 68 68 86 80 123 78 86 75 62 73 62 57 103 77 62 97 11479 1319.2200000000 162 11479 44 38 1318.4900000000 1319.8100000000 1.3200000000 140 4198 1.0000000000 1 1 1319.2200000000 100.0000000000 38 100 87.6578947368 False False 101 84 107 70 72 88 86 97 72 104 84 67 83 74 112 88 72 97 88 80 61 102 81 95 151 99 83 108 78 90 65 86 108 77 72 92 102 55 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 11480 1350.0500000000 162 11480 45 44 1349.6000000000 1350.4000000000 0.8000000000 154 4216 0.8627450980 51 51 1350.0200000000 100.0000000000 44 100 270.5909090909 False False 125 220 402 119 122 409 550 186 166 433 196 1160 94 1027 127 184 238 467 58 201 106 252 168 352 157 173 82 168 411 196 279 129 89 175 132 334 143 58 699 703 118 195 154 149 11481 1390.1800000000 162 11481 51 42 1389.4700000000 1390.9400000000 1.4700000000 171 7954 1.0000000000 1 1 1390.1800000000 100.0000000000 42 100 100.2380952380 False False 156 71 70 102 71 69 75 136 157 87 90 200 79 95 94 80 170 158 132 90 66 84 70 117 74 81 78 59 93 98 75 88 105 183 92 119 55 61 81 85 151 113 11482 1411.0400000000 162 11482 52 47 1410.6900000000 1411.6400000000 0.9500000000 182 2894 0.4285714285 2 7 1411.0400000000 218.1057851836 47 100 124.5957446808 False False 74 131 136 141 103 125 113 73 130 193 149 101 80 145 157 176 91 96 89 239 148 228 164 108 109 155 166 120 118 88 93 94 165 139 108 93 92 118 140 113 125 92 118 82 115 99 124 11483 1420.9700000000 162 11483 48 48 1420.6900000000 1421.3000000000 0.6100000000 188 3449 9.0000000000 1 1 1420.9700000000 100.0000000000 48 100 740.9166666666 False False 174 386 250 942 679 720 264 532 926 1933 573 731 408 1054 1878 309 263 238 442 310 2426 587 1260 459 517 356 1016 287 1030 226 808 117 936 702 1115 562 882 412 1724 691 1277 453 311 140 550 980 2135 593 11484 1455.3800000000 162 11484 57 51 1454.9800000000 1456.1300000000 1.1500000000 202 12127 1.0000000000 1 1 1455.3800000000 100.0000000000 51 100 159.1372549019 False False 145 183 207 177 96 203 195 140 149 116 160 71 143 171 191 158 144 124 202 172 160 150 184 183 74 181 147 164 132 212 162 171 118 86 158 187 211 148 109 184 174 193 149 133 157 201 226 212 170 151 82 11485 1460.9800000000 162 11485 48 48 1460.7800000000 1461.2500000000 0.4700000000 206 6000 1.0000000000 3 4 1461.0200000000 147.0500649673 48 100 2082.0208333333 False False 1565 3149 2562 1389 2142 2048 2160 1384 1266 2258 1808 1997 1677 2680 1623 2692 2210 2280 1845 4331 2046 3360 2376 1652 1935 2668 2697 1514 1728 2052 1853 1648 2603 2300 1697 1365 1776 1768 1455 2730 2334 2222 2266 737 1970 2469 1049 2601 11486 1464.7100000000 162 11486 41 41 1464.2800000000 1464.9100000000 0.6300000000 208 14788 1.0000000000 1 1 1464.7100000000 100.0000000000 41 100 241.7317073170 False False 145 219 96 166 121 121 84 217 258 607 97 140 53 254 539 79 152 235 68 115 739 169 382 105 339 351 150 56 489 175 179 90 73 1274 127 435 98 162 126 425 201 11487 1475.7400000000 162 11487 49 49 1475.1800000000 1476.5400000000 1.3600000000 211 632 18.5000000000 2 2 1475.7800000000 100.3400985186 49 100 392.2857142857 False False 114 289 192 349 314 352 181 136 394 1193 274 74 229 253 501 1274 336 176 271 182 247 1360 257 531 318 261 160 491 227 297 90 325 60 1131 481 336 152 349 158 1134 255 835 262 316 113 271 442 962 317 11488 1515.3200000000 162 11488 38 33 1514.6200000000 1516.3200000000 1.7000000000 229 7187 1.0000000000 1 1 1515.3200000000 100.0000000000 33 100 79.3636363636 False False 66 67 88 71 83 68 74 114 115 66 60 62 93 91 89 65 77 67 66 57 75 53 89 105 71 84 94 104 61 82 78 91 93 11489 1521.1300000000 162 11489 21 16 1520.2800000000 1521.9300000000 1.6500000000 232 8791 1.0000000000 1 1 1521.1300000000 100.0000000000 16 100 68.5625000000 False False 72 88 66 59 56 77 78 67 58 63 74 58 74 67 81 59 11490 1527.5900000000 162 11490 33 28 1526.6000000000 1528.3200000000 1.7200000000 234 4173 0.7500000000 1 4 1527.8000000000 128.0277811448 28 100 96.1785714285 False False 112 79 71 89 138 74 80 103 122 90 112 108 110 75 114 102 70 105 109 82 103 142 88 69 70 74 148 54 11491 1554.0200000000 162 11491 15 13 1553.4100000000 1554.2900000000 0.8800000000 249 11577 1.0000000000 1 1 1554.0200000000 100.0000000000 13 100 128.6153846153 False False 128 78 138 82 170 219 68 63 81 58 213 227 147 11492 1570.3900000000 162 11492 45 37 1569.7700000000 1570.8600000000 1.0900000000 256 12948 1.0000000000 1 1 1570.3900000000 100.0000000000 37 100 95.7027027027 False False 60 67 59 111 64 69 64 99 92 121 130 209 133 92 99 159 92 101 92 83 221 100 64 90 81 66 96 76 74 123 109 91 64 80 69 66 75 11493 1573.8900000000 162 11493 9 8 1573.5700000000 1574.2800000000 0.7100000000 257 14271 1.0000000000 1 1 1573.8900000000 100.0000000000 8 100 67.5000000000 False False 99 66 61 69 56 69 65 55 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine ecca1997-041d-4602-8548-f75e88263779 similar to Asparagine Derivate A157012 101 True False False 1 11494 1578.1400000000 162 11494 25 23 1577.7700000000 1579.0500000000 1.2800000000 259 4280 0.5000000000 2 4 1578.1800000000 185.7178028843 23 100 141.7826086956 False False 200 75 103 180 98 100 262 356 62 82 65 63 109 120 64 364 62 61 114 360 248 61 52 11495 1583.6400000000 162 11495 20 12 1583.0300000000 1584.4300000000 1.4000000000 262 2566 1.2000000000 5 5 1583.5600000000 100.0000000000 12 100 79.7500000000 False False 84 76 55 83 116 77 52 77 72 81 108 76 11496 1599.2300000000 162 11496 20 15 1598.9400000000 1599.6300000000 0.6900000000 272 8019 1.0000000000 1 1 1599.2300000000 100.0000000000 15 100 72.8666666666 False False 72 81 66 74 53 75 79 103 79 105 80 55 61 54 56 11497 1612.2600000000 162 11497 48 42 1611.7300000000 1612.8000000000 1.0700000000 276 345 0.2592592592 15 27 1612.3000000000 264.1740953153 42 100 124.6666666666 False False 63 118 97 144 166 112 66 91 134 116 254 68 72 263 77 56 161 192 60 111 128 79 89 154 86 69 128 356 123 89 123 108 110 76 77 140 239 171 87 193 82 108 11498 1665.1000000000 162 11498 37 32 1664.4200000000 1665.6800000000 1.2600000000 296 2428 0.3076923076 11 13 1665.0700000000 117.0857437173 32 100 89.9687500000 False False 164 71 75 103 84 66 63 93 60 92 85 76 97 65 147 126 90 119 94 132 93 75 55 71 89 56 73 127 70 68 119 81 11499 1698.4200000000 162 11499 9 9 1697.9500000000 1699.0300000000 1.0800000000 315 3202 0.5000000000 6 6 1698.6500000000 100.0000000000 9 100 66.1111111111 False False 92 67 69 73 58 61 56 55 64 11500 1707.7900000000 162 11500 56 53 1707.3500000000 1708.1000000000 0.7500000000 319 6810 1.0000000000 1 1 1707.7900000000 100.0000000000 53 100 170.0943396226 False False 152 239 162 108 175 154 187 129 165 135 134 193 96 191 191 189 161 195 190 169 172 175 172 113 199 196 207 196 163 172 176 166 160 159 177 174 191 162 196 161 211 205 182 126 116 148 192 210 144 181 175 145 178 11501 1720.3900000000 162 11501 17 14 1719.7500000000 1720.8300000000 1.0800000000 324 3117 8.0000000000 1 1 1720.3900000000 100.0000000000 14 100 74.6428571428 False False 68 57 62 70 74 62 133 99 85 59 93 56 56 71 11502 1736.8500000000 162 11502 13 11 1736.1100000000 1737.3100000000 1.2000000000 331 14495 1.0000000000 1 1 1736.8500000000 100.0000000000 11 100 68.6363636363 False False 57 68 70 75 75 86 58 76 66 71 53 11503 1745.3700000000 162 11503 41 31 1744.5800000000 1745.8600000000 1.2800000000 333 2239 0.5000000000 1 4 1745.4200000000 105.5510792145 31 100 100.1935483870 False False 117 114 148 69 110 124 73 94 74 126 200 71 117 128 68 103 106 75 95 92 146 78 73 116 72 91 69 54 112 112 79 11504 1789.5600000000 162 11504 36 31 1789.0900000000 1790.0800000000 0.9900000000 345 11824 1.0000000000 1 1 1789.5600000000 100.0000000000 31 100 76.7741935483 False False 63 65 62 61 69 79 81 85 87 73 71 86 70 88 67 80 71 63 100 113 67 67 91 79 76 79 71 74 72 89 81 11505 1802.4800000000 162 11505 46 46 1801.9500000000 1803.0900000000 1.1400000000 347 2956 13.5000000000 1 2 1802.4800000000 112.3097810260 46 100 763.8260869565 False False 507 704 795 884 542 587 1094 1604 833 706 440 849 1484 534 1014 498 558 463 1758 613 1142 993 405 474 1088 614 742 409 563 248 1373 748 586 544 698 419 1386 607 766 507 467 749 668 970 1005 498 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 11506 1811.5600000000 162 11506 48 48 1811.2800000000 1812.4300000000 1.1500000000 348 162 0.9237288135 82 118 1811.6000000000 329.8460693533 48 100 2593.5833333333 False False 2451 2371 2457 2270 2362 2392 2440 2463 2851 3418 2452 2388 2457 2433 3869 2449 2415 2419 2341 2448 3210 2391 3224 2463 2382 2253 2811 2423 2380 2400 2378 2476 3236 2507 2429 2483 2427 2503 3180 2466 2955 2275 2469 2405 2473 3054 2937 2756 11507 1815.6300000000 162 11507 30 29 1814.8400000000 1816.2800000000 1.4400000000 348 216 7.0000000000 1 1 1815.6300000000 100.0000000000 29 100 1383.8620689655 False False 1648 512 1403 1330 1594 456 1724 1747 1500 171 1587 159 1556 1460 1850 1680 1420 1653 1677 1507 534 1681 1786 1747 1733 1422 1722 1655 1218 11508 1839.7900000000 162 11508 60 47 1838.9800000000 1840.6200000000 1.6400000000 358 1952 3.0000000000 1 1 1839.7900000000 100.0000000000 47 100 137.5319148936 False False 85 235 152 132 135 193 125 117 76 114 212 151 188 158 132 136 110 155 154 107 94 167 172 232 105 137 147 152 113 141 137 73 80 121 102 170 165 81 85 162 91 159 202 144 175 95 95 11509 1848.5300000000 162 11509 35 27 1847.5500000000 1849.3300000000 1.7800000000 362 2150 0.1851851851 46 54 1848.5500000000 178.7576938088 27 100 94.0740740740 False False 237 90 51 70 71 66 82 94 62 409 84 59 108 56 83 63 78 96 88 110 58 84 67 76 73 58 67 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 11510 1874.6000000000 162 11510 48 48 1874.1600000000 1875.1000000000 0.9400000000 372 733 0.8484848484 20 33 1874.6900000000 305.1442226361 48 100 854.2916666666 False False 1111 2494 1086 508 438 597 480 699 329 754 560 402 705 703 749 707 4118 2410 558 545 1000 613 589 1010 490 562 674 2249 346 1117 497 1029 1137 476 567 646 529 505 882 664 541 754 443 1100 530 713 802 588 11511 1895.4100000000 162 11511 61 44 1894.7700000000 1896.3800000000 1.6100000000 380 578 0.2272727272 9 22 1895.5000000000 303.2898279688 44 100 117.6590909090 False False 176 316 137 55 59 117 88 99 74 102 69 112 94 509 290 72 92 127 60 75 121 74 84 96 269 135 61 158 147 88 67 78 85 81 121 90 68 69 66 169 66 81 89 91 11512 1900.3000000000 162 11512 13 13 1899.8700000000 1900.5200000000 0.6500000000 382 11219 1.0000000000 1 1 1900.3000000000 100.0000000000 13 100 64.6153846153 False False 70 89 54 54 71 55 67 73 60 63 81 52 51 11513 1916.1900000000 162 11513 51 46 1915.3100000000 1917.0500000000 1.7400000000 387 2731 3.2000000000 3 5 1916.1900000000 225.1673479462 46 100 764.9782608695 False False 3421 7196 1518 239 177 204 767 694 87 291 422 587 102 84 55 2807 259 273 115 120 1005 91 1241 157 791 110 1120 140 2515 189 3093 71 115 151 830 132 671 177 66 223 144 1984 299 82 81 293 11514 1928.6400000000 162 11514 52 33 1927.8000000000 1930.4400000000 2.6400000000 391 8406 1.0000000000 1 1 1928.6400000000 100.0000000000 33 100 81.8484848484 False False 62 127 82 78 61 78 77 69 55 97 75 75 99 95 91 80 103 59 102 88 92 54 96 85 73 92 79 98 75 70 62 98 74 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 11515 1939.9500000000 162 11515 47 47 1939.3900000000 1940.6000000000 1.2100000000 397 1378 0.7956204379 107 137 1939.9200000000 349.8846229781 47 100 1747.1489361702 False False 2137 1682 1325 1691 1677 2469 2479 912 608 1926 1747 2431 1240 526 3320 1644 3068 3072 3203 604 3120 928 2078 2107 2673 1156 2983 1356 1933 1316 1843 477 1147 1354 2417 1311 2490 462 2785 366 1702 1896 1740 1982 953 395 1385 11516 1946.2100000000 162 11516 7 7 1945.9400000000 1946.5700000000 0.6300000000 399 394 0.2978723404 45 47 1946.0800000000 133.5762913327 7 100 134.2857142857 False False 150 273 67 107 118 108 117 11517 1986.9400000000 162 11517 7 7 1986.5200000000 1987.1600000000 0.6400000000 411 14625 1.0000000000 1 1 1986.9400000000 100.0000000000 7 100 62.5714285714 False False 56 68 71 55 60 69 59 11518 1997.3900000000 162 11518 48 48 1996.8900000000 1998.1500000000 1.2600000000 413 500 16.5000000000 5 6 1997.4000000000 101.9369605517 48 100 334.3541666666 False False 587 1051 711 245 279 213 403 428 127 244 441 289 315 222 266 374 701 323 304 104 340 561 264 460 226 337 260 445 315 353 271 310 296 95 240 292 250 236 312 272 132 294 382 557 289 252 176 205 11519 2070.6900000000 162 11519 61 47 2069.5900000000 2071.5900000000 2.0000000000 438 2844 3.0000000000 1 1 2070.6900000000 100.0000000000 47 100 106.5531914893 False False 95 208 136 118 120 111 138 128 62 86 124 104 124 105 69 122 105 138 113 129 149 110 95 113 94 115 130 117 93 90 105 72 75 121 89 79 88 99 104 64 119 120 85 99 98 64 86 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 11520 2078.4900000000 162 11520 48 48 2077.9400000000 2079.0200000000 1.0800000000 441 3994 0.8066298342 97 181 2078.5000000000 538.0373304149 48 100 2029.1250000000 False False 1047 2354 1061 1960 1961 1995 2659 2403 1820 1729 1806 2194 2942 2229 1529 2886 1058 2842 2698 2931 1738 2827 1866 2375 2523 2365 2048 2939 1893 1380 1908 973 1648 1697 2273 2402 2125 2222 1616 2713 1166 2030 2000 1099 1960 1973 1304 2231 11521 2136.7800000000 162 11521 49 48 2136.1800000000 2137.3200000000 1.1400000000 457 1635 48.0000000000 1 1 2136.7800000000 100.0000000000 48 100 1864.5833333333 False False 1918 1172 1986 1856 1906 2187 1884 1978 1866 2010 1990 1895 1902 1797 2137 1577 1885 1863 1701 1501 2087 1697 2060 1708 1929 1792 1824 1880 1959 1619 1955 2121 1793 2019 1863 1961 1904 2041 1708 1843 1435 1971 1785 1574 2031 2093 1904 1933 11522 2200.0900000000 162 11522 31 22 2199.1100000000 2200.9800000000 1.8700000000 475 6797 1.0000000000 1 1 2200.0900000000 100.0000000000 22 100 66.5454545454 False False 80 69 68 68 58 61 71 65 62 62 61 61 73 72 82 71 65 70 55 63 61 66 4096305e-227b-4c61-950f-5e1837169053 NA A225003 101 True False False 1 11523 2243.3000000000 162 11523 48 48 2242.7700000000 2244.0100000000 1.2400000000 483 3304 0.9158878504 97 107 2243.3900000000 176.5013647353 48 100 768.0625000000 False False 720 1379 942 617 729 646 743 910 670 925 855 627 759 708 847 1056 1038 844 872 919 905 1010 845 714 591 890 706 592 706 687 671 591 726 750 706 720 641 742 814 882 521 511 664 600 690 815 774 597 11524 2278.1400000000 162 11524 48 48 2277.6300000000 2278.8500000000 1.2200000000 492 1523 42.0000000000 1 1 2278.1400000000 100.0000000000 48 100 1262.7291666666 False False 1078 1165 1415 1283 1267 1150 1156 1375 1188 1286 1437 1316 1238 1254 1100 1451 1318 1407 1419 1202 1249 1450 1322 1374 1118 1231 1304 1509 1137 1021 1316 1204 1134 1264 1325 1318 1479 1330 962 1598 818 1402 1450 936 1313 1159 1144 1239 11525 2283.7800000000 162 11525 40 39 2282.9500000000 2284.3100000000 1.3600000000 493 2507 0.6666666666 3 3 2283.7600000000 100.0000000000 39 100 102.4358974358 False False 106 85 71 131 125 125 113 129 105 116 92 70 104 110 145 104 165 61 106 134 64 91 105 134 64 69 65 77 70 127 126 89 98 96 140 120 116 68 79 11526 2326.3000000000 162 11526 20 18 2325.8800000000 2327.0200000000 1.1400000000 505 1 0.2857142857 15 35 2326.5300000000 179.0681577802 18 100 149.4444444444 False False 90 108 79 277 150 110 218 163 130 182 81 212 132 105 251 78 107 217 11527 2351.9500000000 162 11527 54 44 2351.2500000000 2352.7200000000 1.4700000000 514 3645 0.3333333333 10 24 2352.0400000000 256.1187348218 44 100 118.9318181818 False False 192 377 320 63 110 81 88 112 89 56 155 92 93 78 93 298 107 89 96 122 138 165 98 104 141 60 140 84 175 86 77 65 74 90 74 91 115 76 111 99 192 134 69 64 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 11528 2616.7000000000 162 11528 47 47 2615.9800000000 2617.1600000000 1.1800000000 569 1103 0.9310344827 85 87 2616.6300000000 116.6287694196 47 100 867.4680851063 False False 857 758 832 808 859 854 754 773 972 1039 760 963 806 849 1108 828 782 758 770 831 1099 817 1059 796 786 778 1003 783 1082 812 918 898 1066 990 791 774 800 756 965 738 748 858 801 929 886 1048 829 11529 2621.7000000000 162 11529 16 16 2621.3400000000 2622.4800000000 1.1400000000 569 7594 1.0000000000 1 1 2621.7000000000 100.0000000000 16 100 429.6875000000 False False 530 411 412 334 445 508 320 588 571 262 445 475 497 482 421 174 11530 2731.2800000000 162 11530 7 7 2730.8000000000 2731.5800000000 0.7800000000 600 6051 1.0000000000 1 1 2731.2800000000 100.0000000000 7 100 68.0000000000 False False 54 63 66 70 55 57 111 11531 2786.3400000000 162 11531 12 12 2785.7100000000 2786.9700000000 1.2600000000 615 14071 1.0000000000 1 2 2786.2500000000 110.6021128133 12 100 68.0833333333 False False 69 68 58 61 67 55 64 111 82 59 62 61 92539660-12ad-4c0d-9dea-43d836c92998 NA A279007 101 True False False 1 11532 2798.7500000000 162 11532 55 55 2797.9500000000 2799.2000000000 1.2500000000 617 425 0.7857142857 18 28 2798.7500000000 299.7601636710 55 100 2247.0363636363 False False 1919 1200 2486 2284 2228 2170 1784 495 2826 3388 1910 2395 1047 3658 360 2769 3354 1190 4576 1184 2095 3071 2167 2100 3237 2894 3137 2145 3680 1446 843 2604 3019 2100 744 3386 2578 3024 1876 1647 2647 2549 2897 2146 1709 2931 1704 422 1816 1878 776 3839 3860 2415 982 11533 2825.4000000000 162 11533 14 12 2824.8400000000 2826.3700000000 1.5300000000 625 5612 0.7500000000 4 4 2826.2000000000 100.0000000000 12 100 79.3333333333 False False 88 75 102 115 58 77 76 91 66 63 59 82 11534 956.9600000000 163 11534 20 19 956.3000000000 958.2600000000 1.9600000000 1 4812 2.0000000000 1 1 956.9600000000 100.0000000000 19 100 68.5789473684 False False 66 73 53 57 93 60 68 81 95 61 72 58 56 77 73 56 72 58 74 f5fd384d-e823-4920-b313-6476a1f3f0c5 Hydrogen sulfide Acid (Thiol) M000293 101 no H2S InChI=1S/H2S/h1H2 7783-06-4 ChEBI:16136 C00283 2a81873c-6b8b-486d-8b8a-a330a4a03146 Hydrogen sulfide (2TMS) A100002 101 C6H18SSi2 3385-94-2 True False False 1 11535 964.9800000000 163 11535 55 55 964.7000000000 965.4900000000 0.7900000000 7 9806 0.7500000000 1 4 964.9500000000 777.7539765456 55 100 1859.0181818181 False False 1998 3605 1723 2725 2259 2279 1586 334 2245 408 1925 1866 301 2384 636 2167 1920 2521 1527 1241 644 2119 1958 2064 2040 1856 2378 2295 2193 2310 2178 2480 2143 2397 1505 2454 1605 1330 3039 2432 2160 2694 1813 1647 2298 542 1550 298 1399 1541 1820 1751 2490 1605 1568 11536 969.1200000000 163 11536 44 44 968.7800000000 969.6300000000 0.8500000000 8 3266 2.0000000000 1 1 969.1200000000 100.0000000000 44 100 84.9318181818 False False 95 63 77 73 159 92 107 84 69 117 83 81 99 79 150 72 57 53 83 60 67 90 69 95 68 82 87 61 59 77 80 73 74 117 78 78 79 143 96 73 97 83 94 64 11537 989.6600000000 163 11537 12 10 989.3200000000 990.1900000000 0.8700000000 11 6158 2.0000000000 1 1 989.6600000000 100.0000000000 10 100 73.4000000000 False False 73 73 74 52 52 69 64 53 141 83 11538 1014.3900000000 163 11538 49 48 1013.7400000000 1015.4500000000 1.7100000000 24 4418 0.6000000000 3 5 1014.4000000000 109.5467301982 48 100 116.3541666666 False False 102 134 63 138 131 102 155 72 123 180 153 90 161 109 77 191 100 109 174 62 130 112 103 130 65 163 101 90 85 172 126 56 114 72 132 91 92 147 161 65 183 157 99 103 154 81 66 109 11539 1030.4200000000 163 11539 55 55 1030.1400000000 1031.4100000000 1.2700000000 29 1782 0.8636363636 19 22 1030.4300000000 149.8593388093 55 100 400.4909090909 False False 480 467 189 635 413 189 289 599 208 169 364 516 572 483 658 617 352 464 222 292 838 274 279 414 147 655 604 714 153 460 320 629 425 540 354 270 560 271 124 401 363 354 139 359 509 122 604 543 419 219 679 150 320 211 426 11540 1044.8600000000 163 11540 23 22 1044.5200000000 1045.3200000000 0.8000000000 33 3816 0.7500000000 3 4 1044.9100000000 117.2975629899 22 100 112.5909090909 False False 138 62 61 151 101 179 128 156 163 104 163 70 148 117 123 74 97 86 76 115 87 78 11541 1085.0600000000 163 11541 9 9 1084.6800000000 1085.3500000000 0.6700000000 48 11929 1.0000000000 1 1 1085.0600000000 100.0000000000 9 100 61.2222222222 False False 52 60 78 55 61 67 57 59 62 11542 1104.1400000000 163 11542 16 15 1103.7800000000 1104.5100000000 0.7300000000 56 4479 2.2500000000 3 4 1104.2400000000 124.8032658762 15 100 123.6666666666 False False 237 111 80 176 231 166 90 92 75 107 67 165 92 97 69 0f3d1985-dba7-4525-92f5-cef822a2a08f NA114002 (classified unknown) A114002 101 True False False 1 11543 1131.0800000000 163 11543 56 54 1130.3500000000 1132.0600000000 1.7100000000 70 1857 0.6785714285 23 28 1131.1400000000 4927.2248167345 54 100 1561.5925925925 False False 194 68 3177 330 537 3972 2154 1509 248 1569 7758 1328 1082 2719 1306 1925 4033 743 641 3562 672 96 366 284 727 88 1101 601 331 4147 692 116 824 991 2710 4387 668 1991 590 200 797 839 939 205 3265 1650 2110 2675 4559 569 1214 1188 475 3404 645cbf67-e21b-4fec-bc91-9ee4f72ff2bb D114625 A114010 101 True False False 1 11544 1145.7700000000 163 11544 51 50 1145.4500000000 1146.4300000000 0.9800000000 72 4656 0.9629629629 25 27 1145.7600000000 124.7057123794 50 100 261.5800000000 False False 169 236 205 322 288 248 267 255 128 368 282 65 278 249 328 304 316 91 191 295 355 181 327 295 344 242 347 325 301 284 299 199 290 173 285 282 352 238 267 270 353 332 289 223 203 154 278 228 245 233 b1b92fe0-7cc2-45f3-94d3-da8b65f81beb Phosphoric acid monomethyl ester Acid (Phosphate) M000507 101 no CH5O4P InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4) ChEBI:340824 monomethylphosphate 4485adb0-af5f-4a51-bf60-702f4c975de2 Phosphoric acid monomethyl ester (2TMS) A119001 101 C7H21O4PSi2 18291-81-1 True False False 1 11545 1168.8400000000 163 11545 48 47 1168.0900000000 1169.8100000000 1.7200000000 80 4544 1.0000000000 2 7 1168.8400000000 1098.5117827334 47 100 482.7446808510 False False 92 200 484 458 642 159 272 615 840 408 284 336 836 1142 630 105 241 263 538 693 343 616 481 349 334 655 534 347 142 1054 117 885 831 674 178 572 176 832 521 620 459 381 145 272 620 912 401 11546 1179.4600000000 163 11546 50 40 1178.6200000000 1180.6300000000 2.0100000000 86 15251 1.0000000000 1 1 1179.4600000000 100.0000000000 40 100 75.2250000000 False False 90 98 72 71 79 66 87 69 78 70 71 81 74 88 64 76 109 71 72 93 79 72 76 74 78 75 74 62 82 75 65 56 61 85 66 81 56 60 93 60 11547 1196.8200000000 163 11547 27 22 1196.2500000000 1197.4600000000 1.2100000000 91 3754 1.0000000000 3 3 1196.7100000000 100.0000000000 22 100 117.6818181818 False False 66 59 150 81 353 57 148 79 130 54 64 79 142 247 91 66 184 100 79 99 188 73 11548 1204.9500000000 163 11548 50 41 1204.4700000000 1205.4900000000 1.0200000000 95 12644 1.0000000000 1 1 1204.9500000000 100.0000000000 41 100 96.1219512195 False False 106 114 162 60 62 120 54 113 85 101 137 152 95 102 75 146 61 56 91 159 169 153 71 64 92 100 108 75 60 109 86 62 56 55 74 80 112 69 74 149 72 11549 1236.1600000000 163 11549 62 53 1235.4700000000 1237.1300000000 1.6600000000 108 11288 1.0000000000 1 1 1236.1600000000 100.0000000000 53 100 110.5471698113 False False 122 112 102 117 112 102 108 67 150 93 87 92 124 117 114 87 114 98 128 130 149 125 89 160 138 125 110 135 89 103 113 117 105 90 94 117 127 113 80 108 93 117 111 121 122 126 99 70 126 113 107 100 91 11550 1242.2100000000 163 11550 19 18 1241.7000000000 1242.9900000000 1.2900000000 110 9877 1.0000000000 1 1 1242.2100000000 100.0000000000 18 100 90.9444444444 False False 98 241 92 65 65 63 67 162 71 68 123 60 102 86 79 61 66 68 11551 1253.0400000000 163 11551 54 48 1252.1700000000 1253.9200000000 1.7500000000 114 4360 6.0000000000 1 1 1253.0400000000 100.0000000000 48 100 206.5000000000 False False 168 410 136 301 212 169 170 314 163 110 270 238 186 175 118 215 232 283 247 236 87 275 192 194 240 241 229 326 212 143 284 164 74 268 170 294 223 253 67 321 93 139 166 161 274 220 93 156 11552 1260.5700000000 163 11552 77 55 1259.7700000000 1262.9500000000 3.1800000000 118 6967 1.0000000000 1 1 1260.5700000000 100.0000000000 55 100 312.6909090909 False False 295 386 573 308 268 233 248 99 342 114 342 518 87 283 104 248 241 280 911 189 102 428 354 191 933 558 296 504 415 317 254 234 449 128 228 194 567 187 398 378 230 148 463 520 305 103 161 82 173 258 168 324 197 673 209 11553 1288.7900000000 163 11553 43 34 1288.2000000000 1289.5700000000 1.3700000000 128 5193 1.0000000000 1 1 1288.7900000000 100.0000000000 34 100 90.1176470588 False False 94 161 72 71 75 81 109 125 104 65 57 79 120 86 129 99 129 103 109 89 90 116 65 58 101 103 63 80 53 72 84 71 95 56 11554 1296.5100000000 163 11554 7 7 1295.9300000000 1296.6400000000 0.7100000000 130 1988 0.1034482758 56 58 1296.3200000000 129.7530781505 7 100 135.2857142857 False False 174 84 199 231 64 122 73 11555 1309.1800000000 163 11555 56 48 1308.7100000000 1309.7800000000 1.0700000000 136 1812 2.0000000000 1 1 1309.1800000000 100.0000000000 48 100 170.0833333333 False False 161 237 166 121 130 147 121 143 200 382 94 113 123 169 309 102 173 154 135 142 426 134 243 203 107 89 206 163 148 102 132 120 236 205 187 80 161 111 351 123 270 112 115 112 128 127 268 183 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 11556 1319.2300000000 163 11556 48 48 1318.8000000000 1319.6800000000 0.8800000000 140 3075 0.9473684210 39 57 1319.2300000000 450.7492280446 48 100 858.9583333333 False False 257 507 258 938 657 744 1171 808 831 873 838 868 1118 635 1064 1118 338 926 885 1005 1217 915 891 1220 898 810 852 1284 874 531 891 215 1346 480 1091 1013 1123 806 1225 799 972 1148 755 399 697 995 1116 828 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 11557 1350.0000000000 163 11557 49 48 1349.6800000000 1350.2900000000 0.6100000000 154 4216 0.8627450980 32 51 1350.0200000000 467.1314883166 48 100 1170.2708333333 False False 514 993 1892 618 601 1858 2557 817 776 177 2079 1030 5437 483 211 4791 577 850 987 2228 240 731 536 1155 655 1680 514 782 459 764 1934 933 1248 736 478 787 646 1678 133 672 218 3449 3183 665 859 683 173 706 11558 1375.2000000000 163 11558 19 19 1374.9000000000 1375.5700000000 0.6700000000 163 4120 0.1250000000 4 24 1375.2600000000 226.0283785655 19 100 139.1052631578 False False 166 66 117 181 136 91 309 322 99 68 108 62 144 64 93 100 257 181 79 11559 1390.1500000000 163 11559 31 27 1389.6000000000 1390.7300000000 1.1300000000 171 7634 1.0000000000 1 1 1390.1500000000 100.0000000000 27 100 79.8148148148 False False 105 60 56 82 124 73 122 69 62 73 116 103 86 76 68 59 84 71 71 63 107 65 61 74 76 88 61 6d51580a-d60a-41ea-97d9-9466692782c4 D140626 A140018 101 True False False 1 11560 1405.7600000000 163 11560 48 48 1405.3900000000 1406.2600000000 0.8700000000 180 4928 0.8928571428 24 28 1405.7800000000 181.8732502955 48 100 380.2708333333 False False 266 482 285 369 401 369 454 480 245 250 457 440 475 256 193 613 437 623 578 376 301 718 309 407 428 476 296 635 409 386 299 304 199 167 308 459 364 427 194 567 219 345 458 184 422 312 259 352 11561 1411.1000000000 163 11561 36 31 1410.6100000000 1411.7000000000 1.0900000000 182 2894 0.4285714285 3 7 1411.0400000000 127.8955306514 31 100 83.6451612903 False False 64 64 111 75 115 94 65 69 87 93 68 156 88 136 79 68 59 57 94 86 74 65 94 92 62 58 84 66 102 87 81 11562 1420.9400000000 163 11562 19 16 1420.1200000000 1421.3700000000 1.2500000000 188 3446 0.5000000000 2 4 1420.9500000000 108.6982059350 16 100 98.3125000000 False False 57 67 154 86 154 69 180 58 65 63 60 163 113 73 74 137 11563 1453.2400000000 163 11563 60 49 1452.8000000000 1453.7000000000 0.9000000000 201 12568 1.0000000000 1 1 1453.2400000000 100.0000000000 49 100 144.2244897959 False False 116 249 98 176 127 140 130 132 92 184 119 145 151 132 183 123 64 161 188 110 103 207 138 157 151 102 116 186 169 141 132 99 81 176 149 185 133 138 125 231 154 151 168 118 140 115 149 155 178 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 11564 1462.9600000000 163 11564 48 48 1462.6400000000 1463.2900000000 0.6500000000 206 1008 0.8933333333 9 75 1462.9400000000 10498.8270120482 48 100 29139.4583333333 False False 18216 34716 31231 25620 34699 30883 31022 35261 23153 37514 37544 25435 28668 25614 28129 54169 24523 31260 36432 52219 32060 57183 28010 23963 23139 41717 29444 22294 22634 19857 23572 13373 25169 21133 20596 28812 25166 25388 27254 41546 19362 27625 32015 16906 36684 23255 21308 22921 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 11565 1475.7400000000 163 11565 48 48 1475.3600000000 1476.5500000000 1.1900000000 211 619 0.8965517241 76 87 1475.7400000000 207.5618019646 48 100 907.1250000000 False False 310 641 463 698 783 763 444 364 835 2812 576 512 567 1143 2969 632 393 569 412 563 3011 555 1277 826 521 348 1092 489 665 220 713 174 2636 1036 730 473 689 360 2665 576 1934 583 710 388 630 886 2247 659 11566 1488.7300000000 163 11566 12 8 1487.9400000000 1489.0700000000 1.1300000000 217 8559 1.0000000000 1 1 1488.7300000000 100.0000000000 8 100 77.5000000000 False False 84 99 80 104 58 59 66 70 a4b5fb11-a4b6-4d75-9860-2acf670700b9 Aspartic acid Acid (Amino) M000033 101 L- C4H7NO4 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 56-84-8 ChEBI:17053 C00049 aspartate 04c8aa50-98ba-4f4d-910e-5ce8cce70527 Aspartic acid (3TMS) A152002 101 C13H31NO4Si3 55268-53-6 True False False 1 11567 1508.0700000000 163 11567 42 41 1507.6100000000 1508.5300000000 0.9200000000 226 3608 0.6000000000 12 25 1508.0400000000 238.8341256517 41 100 476.1219512195 False False 571 536 262 578 705 294 402 560 313 1016 268 1300 241 255 206 70 556 268 372 371 469 86 97 85 633 128 2624 418 147 528 434 260 256 480 1245 969 58 254 800 67 339 11568 1523.8600000000 163 11568 59 43 1523.2800000000 1524.8500000000 1.5700000000 232 5410 1.0000000000 1 1 1523.8600000000 100.0000000000 43 100 113.1395348837 False False 114 89 138 141 109 93 201 128 99 148 78 138 167 72 104 114 175 138 170 126 126 64 149 127 66 75 61 78 147 70 81 87 83 79 134 106 92 109 141 102 103 125 118 11569 1525.9500000000 163 11569 17 15 1525.2100000000 1526.7400000000 1.5300000000 234 14612 1.0000000000 1 1 1525.9500000000 100.0000000000 15 100 84.0000000000 False False 106 70 92 74 66 80 62 60 69 70 101 141 79 107 83 11570 1537.3400000000 163 11570 44 35 1536.6800000000 1537.8900000000 1.2100000000 240 7183 0.7500000000 2 4 1537.3800000000 102.4112772069 35 100 102.4571428571 False False 194 445 72 67 64 74 84 97 83 96 73 77 92 88 79 90 53 103 76 84 55 111 113 96 102 167 78 67 96 102 96 57 214 79 62 11571 1543.1700000000 163 11571 51 48 1542.8800000000 1543.5500000000 0.6700000000 244 4992 8.7500000000 2 4 1543.1600000000 104.7139974409 48 100 249.3125000000 False False 232 415 227 220 250 246 213 273 221 301 201 276 175 266 323 233 425 256 205 226 413 211 236 247 151 186 338 256 204 191 177 176 356 232 193 206 205 151 554 282 260 197 198 271 208 198 256 230 11572 1570.4500000000 163 11572 48 48 1570.1700000000 1570.7700000000 0.6000000000 256 81 20.5000000000 1 2 1570.4800000000 381.6381933174 48 100 1985.8958333333 False False 986 2092 1459 1732 1232 1839 2143 2606 1391 1430 1714 1793 2835 1682 1895 4088 1249 4780 3311 2226 1771 3538 1665 1439 2349 2573 1616 4341 1886 1551 1548 1526 1610 1609 1584 2055 1841 1969 1467 2578 1268 1766 1800 942 1592 1992 1449 1515 11573 1594.1800000000 163 11573 20 18 1593.9900000000 1594.7000000000 0.7100000000 269 5979 2.0000000000 1 1 1594.1800000000 100.0000000000 18 100 79.1111111111 False False 72 59 62 63 113 86 92 114 85 79 71 79 92 66 86 66 71 68 11574 1599.0900000000 163 11574 16 14 1598.5200000000 1599.3900000000 0.8700000000 272 7779 1.0000000000 1 1 1599.0900000000 100.0000000000 14 100 63.5714285714 False False 53 65 58 75 58 76 61 56 67 65 62 61 65 68 11575 1612.3600000000 163 11575 50 47 1611.6300000000 1612.6800000000 1.0500000000 276 364 14.5000000000 2 2 1612.2800000000 100.0000000000 47 100 267.0425531914 False False 169 332 242 124 334 388 270 188 197 345 255 540 159 173 570 180 122 121 332 411 166 250 291 169 253 323 193 148 68 335 83 844 363 135 275 254 225 121 151 328 563 452 86 210 402 189 222 11576 1620.1400000000 163 11576 8 8 1619.9500000000 1620.4900000000 0.5400000000 278 1842 1.0000000000 2 2 1620.2100000000 100.0000000000 8 100 72.1250000000 False False 64 70 73 86 100 59 72 53 11577 1632.8000000000 163 11577 58 51 1631.0900000000 1633.5200000000 2.4300000000 284 3065 2.0000000000 1 1 1632.8000000000 100.0000000000 51 100 188.3137254901 False False 167 290 272 129 233 215 137 236 307 107 198 176 230 103 153 252 144 162 157 283 317 161 183 114 304 98 261 134 149 221 254 173 165 205 132 235 125 154 133 210 132 196 64 204 318 73 114 167 220 228 209 11578 1639.5600000000 163 11578 33 30 1638.9400000000 1640.0400000000 1.1000000000 287 12852 1.0000000000 1 1 1639.5600000000 100.0000000000 30 100 82.6333333333 False False 82 96 58 61 67 67 90 71 102 67 90 96 99 129 112 73 83 74 60 73 70 89 74 83 125 75 66 70 88 89 11579 1644.9500000000 163 11579 55 46 1644.3000000000 1645.6100000000 1.3100000000 289 834 0.8888888888 5 9 1644.8900000000 125.9924662352 46 100 206.0434782608 False False 285 308 183 103 246 202 316 202 112 95 220 224 188 92 326 346 305 258 432 96 174 92 261 166 332 111 236 114 259 248 252 76 84 107 218 159 310 72 241 265 226 252 359 147 61 117 11580 1665.0600000000 163 11580 46 44 1664.6800000000 1665.6500000000 0.9700000000 296 2433 35.0000000000 1 1 1665.0600000000 100.0000000000 44 100 273.9090909090 False False 561 280 208 324 229 219 169 260 280 220 401 249 279 379 100 156 120 233 375 159 499 454 172 231 364 88 125 492 59 555 395 230 274 299 203 200 190 270 429 289 228 396 296 113 11581 1681.2800000000 163 11581 56 46 1680.4300000000 1682.1200000000 1.6900000000 304 1753 0.6666666666 1 6 1681.2800000000 185.7111261540 46 100 106.7173913043 False False 79 243 91 97 78 86 104 109 119 66 86 93 109 145 112 101 126 118 154 110 91 118 101 99 83 106 109 112 97 80 138 64 123 85 109 67 145 119 122 143 82 85 92 86 100 127 11582 1690.7600000000 163 11582 54 43 1690.1000000000 1691.2900000000 1.1900000000 309 7206 1.0000000000 1 1 1690.7600000000 100.0000000000 43 100 128.7906976744 False False 90 102 235 104 167 109 123 56 139 235 241 110 61 157 96 145 155 51 66 134 177 80 89 173 125 146 82 265 64 85 145 150 107 177 108 73 146 201 151 122 142 83 71 11583 1698.7800000000 163 11583 37 31 1698.2100000000 1699.2700000000 1.0600000000 315 3187 0.1739130434 13 23 1698.6900000000 165.3814939723 31 100 88.3225806451 False False 112 189 112 61 72 51 78 90 63 80 91 133 96 105 58 68 99 77 77 138 79 89 54 84 85 62 61 108 87 82 97 11584 1704.9600000000 163 11584 49 48 1704.5500000000 1705.3400000000 0.7900000000 318 11865 1.0000000000 2 2 1704.9400000000 100.0000000000 48 100 414.2291666666 False False 584 120 381 529 343 347 460 667 558 482 613 499 288 207 285 335 425 407 1600 134 187 346 697 507 281 433 609 343 329 838 471 175 904 350 324 349 591 164 256 62 240 305 319 86 484 386 322 261 11585 1707.9100000000 163 11585 56 53 1707.3300000000 1708.5300000000 1.2000000000 319 7906 1.0000000000 2 2 1707.9100000000 100.0000000000 53 100 660.5283018867 False False 755 1023 728 185 658 702 693 659 615 737 563 1105 494 812 114 108 791 940 884 871 830 757 710 105 1085 908 896 103 584 728 702 738 732 839 143 788 916 479 262 818 735 597 916 789 703 688 801 210 560 161 790 787 711 11586 1715.9600000000 163 11586 48 47 1715.5700000000 1716.2600000000 0.6900000000 322 3596 3.5000000000 1 2 1715.9900000000 108.1941047385 47 100 183.0638297872 False False 155 108 146 327 143 183 196 226 69 115 222 322 317 179 107 211 156 213 198 75 112 222 258 174 140 242 235 219 115 407 143 114 191 225 153 227 155 113 186 73 237 179 105 196 256 124 135 c58e0717-cc79-44c4-84ae-5874893a1364 NA A174005 101 True False False 1 11587 1720.4600000000 163 11587 48 48 1720.2800000000 1720.7200000000 0.4400000000 324 3107 0.6666666666 5 30 1720.4500000000 632.0184551954 48 100 1071.8125000000 False False 1357 727 1545 781 1250 1027 1255 1843 919 266 1463 1285 958 813 614 682 1316 1268 1119 2665 436 780 812 2413 1496 884 1170 2056 673 1306 1356 1081 531 1278 754 1075 897 1311 519 973 629 718 981 246 1403 992 630 894 11588 1725.3200000000 163 11588 17 16 1724.8300000000 1725.8000000000 0.9700000000 327 9204 1.0000000000 1 1 1725.3200000000 100.0000000000 16 100 109.1875000000 False False 66 297 60 67 86 169 109 128 81 146 97 64 71 87 98 121 11589 1736.7200000000 163 11589 56 47 1736.2500000000 1737.3200000000 1.0700000000 331 7833 1.0000000000 1 1 1736.7200000000 100.0000000000 47 100 156.9361702127 False False 169 254 198 246 136 151 159 197 72 106 198 210 220 129 123 221 187 180 162 71 154 191 219 92 107 202 206 138 151 196 182 120 160 159 126 162 108 108 159 78 133 186 120 130 180 89 131 741d97d6-e08f-45a8-a2a4-35e151fe3efa NA A175008 101 True False False 1 11590 1745.4200000000 163 11590 54 53 1744.8600000000 1745.7100000000 0.8500000000 333 2226 0.5555555555 5 18 1745.4700000000 525.5657193081 53 100 1569.6226415094 False False 2186 1265 2253 1454 1683 1584 2015 113 2715 71 1918 629 73 2106 2110 1450 1422 1181 1238 104 1904 1756 1656 4583 951 1192 1394 3323 2320 1391 1695 2862 1269 1908 2151 1614 1050 2365 1333 1637 1406 1947 1160 1562 134 1322 1187 1586 609 2061 1644 1216 1432 11591 1753.0600000000 163 11591 61 55 1752.2500000000 1753.7100000000 1.4600000000 335 3029 1.0000000000 1 1 1753.0600000000 100.0000000000 55 100 201.2000000000 False False 352 583 307 157 220 169 192 105 239 57 256 242 115 201 69 167 157 183 179 193 153 437 140 192 577 253 200 169 201 177 167 155 207 179 279 121 318 202 141 143 148 105 152 244 207 121 214 103 177 188 283 107 135 156 172 11592 1756.8200000000 163 11592 46 44 1756.3900000000 1757.1800000000 0.7900000000 337 5604 0.7500000000 1 4 1756.7900000000 125.6085818820 44 100 238.5227272727 False False 280 282 240 345 210 251 302 324 266 394 351 177 96 296 313 373 269 89 189 213 301 205 221 229 377 218 201 370 305 88 208 219 139 239 264 89 259 57 257 247 112 260 222 148 11593 1763.5800000000 163 11593 50 39 1762.7100000000 1764.3000000000 1.5900000000 339 12840 1.0000000000 1 1 1763.5800000000 100.0000000000 39 100 107.7692307692 False False 84 108 76 66 112 184 105 62 75 62 166 63 86 82 275 123 83 139 138 86 96 91 90 106 91 121 178 98 76 108 173 64 179 52 68 76 71 154 136 3f369a14-f6a5-4dda-8eae-2b372465e5f2 NA A178006 101 True False False 1 11594 1768.0400000000 163 11594 46 42 1767.5500000000 1768.5600000000 1.0100000000 339 11306 0.6666666666 3 3 1768.0400000000 100.0000000000 42 100 160.1190476190 False False 133 87 125 305 128 179 160 169 185 258 258 179 215 119 199 161 65 97 206 196 125 78 193 187 163 174 344 100 85 153 174 130 181 127 66 130 195 158 135 211 75 117 11595 1774.9000000000 163 11595 56 47 1773.9800000000 1775.7600000000 1.7800000000 340 10074 1.0000000000 1 1 1774.9000000000 100.0000000000 47 100 193.2765957446 False False 227 66 257 190 198 175 146 249 170 104 331 195 180 141 174 131 213 248 137 186 122 126 121 445 226 203 236 330 83 256 251 282 112 270 187 164 140 310 160 226 93 141 165 236 189 140 152 11596 1789.4000000000 163 11596 54 47 1789.0400000000 1790.1900000000 1.1500000000 345 8491 1.0000000000 1 1 1789.4000000000 100.0000000000 47 100 137.8297872340 False False 85 123 82 133 122 204 109 139 139 117 116 170 162 155 144 162 70 120 142 169 180 163 143 146 150 135 159 136 169 76 174 112 161 107 123 139 137 103 101 156 155 139 157 155 170 133 136 8f5d336a-442d-434a-9fb0-e400ff74e343 Citric acid Acid (Tricarboxylic) M000069 101 no C6H8O7 InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) 77-92-9 ChEBI:30769 C00158 citrate 5cb91881-3359-4fbb-a8e4-dd2f007f01ba Citric acid (4TMS) A182004 101 C18H40O7Si4 True False False 1 11597 1802.5600000000 163 11597 45 45 1802.2000000000 1803.0900000000 0.8900000000 347 2940 0.8550724637 28 69 1802.5500000000 771.1660514144 45 100 6495.8000000000 False False 3783 5216 7396 7360 4257 4794 9544 12593 6742 6580 3655 7500 13563 4491 9018 3394 3489 3564 15118 5433 9005 7941 3244 4570 7866 4931 5712 3409 4929 11381 6463 4969 4394 5544 3146 11986 4550 7178 3790 5021 6294 5706 8435 9734 4623 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 11598 1811.5800000000 163 11598 48 48 1811.2800000000 1812.4500000000 1.1700000000 348 162 0.9237288135 10 118 1811.6000000000 7453.6684743779 48 100 58546.0625000000 False False 56366 57434 59127 51261 56072 51386 56522 57786 61607 73035 56696 50605 55929 55558 84236 58220 57915 57948 57724 58291 74446 58266 61667 57865 54170 54570 54435 57909 52524 56440 50953 57147 72986 51658 56494 55977 52101 58716 73835 58025 65902 52675 57217 56510 56560 58931 64664 53850 11599 1815.5200000000 163 11599 38 38 1813.9700000000 1816.2600000000 2.2900000000 348 163 0.8461538461 3 39 1815.5500000000 5623.9103460628 38 100 42634.2368421053 False False 52951 3618 54166 48810 43770 40575 50631 56261 40690 50346 40048 51173 24522 57002 58114 59536 41058 49722 47003 56100 21756 56884 14023 52376 39799 52893 14609 23852 48313 15647 51033 55456 47095 48497 49950 49826 33512 18484 11600 1822.2000000000 163 11600 33 23 1821.2500000000 1823.6600000000 2.4100000000 350 6669 1.0000000000 3 3 1822.2000000000 110.6460497997 23 100 101.6956521739 False False 111 138 79 74 86 88 134 91 74 71 94 76 461 82 64 67 110 80 75 75 78 55 76 11601 1825.7700000000 163 11601 37 24 1824.1800000000 1826.5200000000 2.3400000000 352 12156 1.0000000000 1 1 1825.7700000000 100.0000000000 24 100 90.9583333333 False False 114 198 86 74 56 97 70 76 156 107 55 104 62 83 89 97 113 85 60 64 99 83 98 57 11602 1827.6300000000 163 11602 13 10 1826.8800000000 1828.1600000000 1.2800000000 352 10646 1.0000000000 1 1 1827.6300000000 100.0000000000 10 100 72.2000000000 False False 66 78 71 112 78 71 58 67 58 63 11603 1832.6400000000 163 11603 8 7 1832.1500000000 1833.1500000000 1.0000000000 353 9395 1.0000000000 1 1 1832.6400000000 100.0000000000 7 100 83.7142857142 False False 120 62 58 87 87 102 70 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 11604 1839.8800000000 163 11604 47 47 1839.3900000000 1840.2100000000 0.8200000000 358 1898 0.7540983606 40 61 1839.8300000000 351.8911952763 47 100 1186.6808510638 False False 958 1270 920 1437 1469 1294 1274 461 1039 1869 1294 1531 1369 911 1348 1297 1305 1147 966 874 1541 1465 2118 1094 1117 1274 1447 1050 1142 1181 700 874 999 1182 1539 1321 916 650 1386 698 1179 1655 360 1493 1592 797 971 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 11605 1848.4700000000 163 11605 48 48 1848.0500000000 1848.8900000000 0.8400000000 362 2151 0.8630136986 32 73 1848.4500000000 378.0067455297 48 100 1142.4375000000 False False 1673 3968 1773 588 564 725 478 926 446 1360 571 335 1099 1190 1042 929 7405 1467 639 768 1722 788 746 959 636 628 1038 1398 273 1631 601 1485 1669 632 772 897 758 588 1470 819 959 980 510 1187 734 1018 1144 849 11606 1854.6400000000 163 11606 48 48 1854.2900000000 1855.1000000000 0.8100000000 365 2292 2.2500000000 3 4 1854.6700000000 104.2061414132 48 100 634.7500000000 False False 583 1382 529 775 725 649 709 804 437 212 968 710 770 549 352 968 163 882 775 358 308 1004 620 768 735 767 618 796 680 534 808 624 264 713 558 769 553 761 227 784 194 763 912 591 619 593 266 339 11607 1857.5700000000 163 11607 25 24 1856.6500000000 1858.2800000000 1.6300000000 365 14146 1.0000000000 1 1 1857.5700000000 100.0000000000 24 100 283.6250000000 False False 119 513 78 58 81 180 124 65 3441 299 240 115 80 112 68 366 67 244 127 138 71 65 88 68 11608 1866.4000000000 163 11608 57 37 1865.3200000000 1867.5900000000 2.2700000000 370 12996 1.0000000000 1 1 1866.4000000000 100.0000000000 37 100 96.4324324324 False False 67 105 103 134 80 85 66 88 126 91 98 103 113 80 79 117 104 92 86 114 83 182 73 79 112 72 82 88 51 101 110 70 87 96 127 142 82 11609 1874.6800000000 163 11609 48 48 1874.3800000000 1875.0400000000 0.6600000000 372 773 10.5000000000 1 2 1874.7000000000 181.0971254067 48 100 842.2500000000 False False 1302 2754 1162 479 402 530 416 647 251 689 498 334 646 589 653 654 4763 2650 515 331 1018 571 494 1060 444 445 661 2111 283 1161 399 1159 1125 456 517 623 492 481 859 507 590 638 408 1224 486 667 713 571 11610 1888.3000000000 163 11610 7 7 1887.6500000000 1888.5100000000 0.8600000000 376 9980 1.0000000000 1 1 1888.3000000000 100.0000000000 7 100 68.2857142857 False False 62 75 79 57 60 79 66 11611 1895.4800000000 163 11611 53 47 1894.7600000000 1896.0300000000 1.2700000000 380 578 0.2272727272 3 22 1895.5000000000 393.1378624178 47 100 152.5319148936 False False 236 397 184 78 75 117 83 124 143 94 59 129 106 146 125 805 354 102 97 190 64 114 149 84 96 117 379 59 152 75 235 228 109 87 83 106 74 201 119 107 101 87 257 75 114 136 117 11612 1901.7000000000 163 11612 95 48 1899.8700000000 1902.6600000000 2.7900000000 382 7073 1.0000000000 1 1 1901.7000000000 100.0000000000 48 100 120.4375000000 False False 89 225 128 100 146 102 91 64 75 100 103 152 111 103 141 90 128 109 121 111 331 131 124 137 152 138 108 129 132 100 139 96 93 81 96 161 116 105 130 154 65 110 162 56 112 123 72 139 11613 1912.5600000000 163 11613 41 40 1912.1200000000 1913.1600000000 1.0400000000 386 5308 0.6000000000 5 5 1912.6000000000 100.0000000000 40 100 254.8000000000 False False 101 234 243 253 141 293 323 311 158 186 299 328 440 417 287 239 336 204 337 249 153 348 154 259 247 353 297 218 130 213 129 288 376 177 218 345 222 299 278 109 11614 1916.4900000000 163 11614 19 19 1915.7300000000 1917.0700000000 1.3400000000 387 2745 8.0000000000 1 1 1916.4900000000 100.0000000000 19 100 1080.3684210526 False False 2368 4853 1139 551 65 72 76 2262 72 636 324 495 701 2143 77 2018 647 364 1664 11615 1930.0000000000 163 11615 52 47 1929.3300000000 1930.5600000000 1.2300000000 391 3212 2.0000000000 4 4 1929.8300000000 100.0000000000 47 100 243.6170212765 False False 176 356 171 219 256 227 266 117 170 339 272 198 278 312 268 274 167 221 228 341 257 247 325 285 298 255 257 235 247 249 202 105 253 154 282 202 292 150 236 243 252 245 307 223 308 232 253 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 11616 1939.9400000000 163 11616 48 48 1939.3200000000 1940.4500000000 1.1300000000 397 1378 0.7956204379 13 137 1939.9200000000 6280.6790323895 48 100 31540.7291666667 False False 37881 51427 28783 25480 31448 29407 42350 45966 16539 10832 34014 30742 44410 23177 9190 56942 28039 52051 51814 59249 10515 54004 18433 35342 38264 49666 20055 51621 24467 33368 24262 33707 9306 21617 26545 40927 23182 44381 8745 50226 7520 29483 32480 31049 33137 19196 6799 25917 11617 1946.2800000000 163 11617 17 16 1946.0200000000 1946.7300000000 0.7100000000 399 394 0.2978723404 17 47 1946.0800000000 569.0935500140 16 100 376.7500000000 False False 710 1509 413 88 99 85 92 635 109 217 116 589 586 52 88 640 11618 1977.1800000000 163 11618 53 48 1976.5900000000 1977.9200000000 1.3300000000 407 134 14.0000000000 2 2 1977.1500000000 100.0000000000 48 100 201.5625000000 False False 146 322 197 213 176 216 204 225 178 251 217 197 248 214 248 268 178 183 213 128 239 185 253 243 175 188 252 233 198 158 160 103 192 195 169 208 210 148 196 248 112 204 228 229 188 226 164 149 c48e2479-ae80-43fd-8aeb-fc691d866f5b NA A199009 101 C22H54O6Si5 True False False 1 11619 1986.7200000000 163 11619 48 48 1986.3900000000 1987.0900000000 0.7000000000 411 683 0.6666666666 16 24 1986.7200000000 256.3586941378 48 100 666.8541666666 False False 841 1612 838 598 651 608 804 999 300 260 740 560 842 390 204 1177 816 1233 1098 1386 226 1145 376 720 674 973 435 1085 450 700 526 781 142 396 485 864 447 707 217 968 160 605 675 667 612 377 146 493 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 11620 1997.4100000000 163 11620 48 48 1996.7200000000 1998.1500000000 1.4300000000 413 453 0.8606557377 70 122 1997.3900000000 363.2816335777 48 100 1654.1041666666 False False 2618 6085 4157 1069 1224 1324 1761 2038 627 1354 2107 1487 1347 1049 1385 1729 3323 1746 1664 384 1508 2600 1371 2156 1032 1589 1219 2295 1515 1598 1284 1559 1294 888 1063 1462 1211 1193 1425 1871 699 1394 1812 2287 1519 1199 1019 857 11621 2070.8000000000 163 11621 48 48 2070.4000000000 2071.2200000000 0.8200000000 438 2804 0.8369565217 61 92 2070.8100000000 240.6277730203 48 100 544.1666666666 False False 507 984 527 578 536 488 629 561 434 512 622 474 626 563 422 726 580 637 659 755 386 622 603 675 524 589 564 613 554 376 468 481 362 461 524 582 523 493 408 710 311 556 564 496 538 459 371 487 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 11622 2078.5000000000 163 11622 48 48 2078.0200000000 2078.9500000000 0.9300000000 441 3994 0.8066298342 69 181 2078.5000000000 1142.2897290625 48 100 4298.4583333333 False False 2412 5195 2257 4338 4134 4106 5492 4963 4158 3835 3918 4740 5716 4744 3229 6067 2259 5604 5614 6030 3559 5377 3936 5276 5570 4943 4190 6438 4128 2966 4053 2200 3390 3643 4768 4975 4639 4628 3352 6201 2532 4491 4146 2183 4307 4156 2652 4816 12d39077-7a6c-4ba8-9ebb-cfff87cd9770 NA211001 A211001 101 True False False 1 11623 2089.9500000000 163 11623 49 48 2089.6300000000 2090.3200000000 0.6900000000 445 858 0.8275862068 25 29 2090.0000000000 635.5557235607 48 100 384.0000000000 False False 483 1096 566 325 313 360 388 382 202 379 419 354 394 379 381 425 594 415 394 276 327 417 310 431 310 377 371 441 305 460 312 523 331 212 332 352 346 370 309 429 283 372 380 240 372 363 321 311 11624 2096.9700000000 163 11624 60 40 2096.1800000000 2098.2300000000 2.0500000000 446 11302 1.0000000000 1 1 2096.9700000000 100.0000000000 40 100 80.0750000000 False False 114 112 68 83 66 72 62 77 117 86 62 70 90 81 87 52 79 77 83 92 64 87 89 69 69 70 68 79 89 66 93 63 63 85 83 86 73 116 85 76 11625 2112.1300000000 163 11625 9 9 2111.7800000000 2112.5500000000 0.7700000000 450 10212 1.0000000000 1 1 2112.1300000000 100.0000000000 9 100 73.1111111111 False False 80 67 72 69 83 54 72 64 97 11626 2118.5400000000 163 11626 12 9 2118.2200000000 2118.9500000000 0.7300000000 452 1801 0.3333333333 8 9 2118.6800000000 114.0930531558 9 100 75.7777777777 False False 123 77 73 55 71 91 72 57 63 11627 2130.2300000000 163 11627 49 48 2129.7900000000 2130.7700000000 0.9800000000 456 2668 25.0000000000 1 1 2130.2300000000 100.0000000000 48 100 234.0000000000 False False 247 253 226 240 216 221 227 261 214 229 264 248 230 248 234 263 261 252 256 292 229 281 274 252 200 254 263 249 250 166 216 213 197 241 227 240 231 247 203 249 174 220 196 229 230 210 202 207 11628 2136.7400000000 163 11628 48 48 2136.1800000000 2137.1800000000 1.0000000000 457 1624 0.9180327868 42 61 2136.8000000000 247.5995468805 48 100 11643.1875000000 False False 12332 7664 12057 12305 12156 12601 10798 11923 11718 11571 11953 11696 11776 12135 13237 11229 10765 11294 10436 9906 11980 10932 12124 10564 12276 11331 11539 12575 11516 11036 12012 13060 11118 12140 12827 12909 12503 12351 11953 11597 8524 11747 10704 11409 12876 12515 11662 11541 11629 2151.5700000000 163 11629 39 25 2150.4700000000 2152.4800000000 2.0100000000 462 14923 1.0000000000 1 1 2151.5700000000 100.0000000000 25 100 76.6400000000 False False 115 81 86 79 66 72 53 95 88 74 96 100 61 86 60 73 82 88 58 62 70 79 56 74 62 11630 2199.9400000000 163 11630 43 34 2198.8900000000 2201.1600000000 2.2700000000 475 13655 1.0000000000 1 1 2199.9400000000 100.0000000000 34 100 71.5294117647 False False 64 74 85 81 67 70 75 68 83 55 68 61 68 58 87 85 77 70 78 59 70 55 77 81 71 67 82 68 67 62 67 86 87 59 11631 2216.2600000000 163 11631 23 20 2215.6200000000 2217.3100000000 1.6900000000 477 10696 1.0000000000 2 2 2216.4400000000 100.3576114474 20 100 71.3500000000 False False 81 70 65 62 85 68 86 58 90 70 63 53 89 66 65 69 68 65 85 69 4096305e-227b-4c61-950f-5e1837169053 NA A225003 101 True False False 1 11632 2243.3900000000 163 11632 48 48 2243.0400000000 2243.9100000000 0.8700000000 483 3304 0.9158878504 15 107 2243.3900000000 1924.4291549143 48 100 8336.7291666666 False False 8036 14399 9749 7382 8059 7764 8253 9976 7170 9914 8690 6970 7775 7647 9241 11609 10488 8474 9836 9618 9430 10888 8478 8476 6181 9163 8346 7367 7758 6671 8079 6248 7788 8385 7369 8453 7079 7409 8513 9471 5278 6382 7572 6696 8158 8315 8579 6581 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 11633 2278.2000000000 163 11633 49 49 2277.5600000000 2278.6800000000 1.1200000000 492 1494 0.8173913043 42 115 2278.2100000000 1397.4868681781 49 100 8203.3673469387 False False 7155 8193 8598 8303 8307 8093 8974 9015 7881 8389 9132 8819 8900 8269 7488 8648 9032 8961 8415 8535 8005 9163 9067 9475 7713 9035 8847 9619 8938 6831 8928 7112 7408 8739 8474 8818 8966 8655 7465 9553 5609 72 8712 8589 6300 8618 8387 7491 8269 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 11634 2283.7000000000 163 11634 47 47 2283.0200000000 2284.3900000000 1.3700000000 493 2494 0.6338028169 61 71 2283.7700000000 191.9811687192 47 100 578.7872340425 False False 497 517 526 557 591 698 632 505 576 687 662 603 534 405 814 640 747 711 919 527 666 582 725 409 678 596 658 570 348 590 490 480 590 516 631 575 537 452 703 256 605 607 351 668 607 483 482 11635 2293.8200000000 163 11635 41 33 2292.6600000000 2294.5800000000 1.9200000000 499 6283 1.0000000000 1 1 2293.8200000000 100.0000000000 33 100 84.7272727272 False False 74 115 60 84 64 100 74 71 119 102 96 111 74 95 57 63 95 113 93 72 59 94 55 75 73 85 87 102 76 92 95 88 83 11636 2316.3600000000 163 11636 8 8 2316.0000000000 2316.8400000000 0.8400000000 503 2111 1.0000000000 1 1 2316.3600000000 100.0000000000 8 100 74.3750000000 False False 81 69 60 85 71 61 87 81 cdf15815-3903-4fe0-9548-093eea1d517f NA A234001 101 True False False 1 11637 2326.5000000000 163 11637 56 53 2325.7700000000 2327.3700000000 1.6000000000 505 0 0.6296296296 18 27 2326.4900000000 744.7447559552 53 100 567.1886792452 False False 1016 535 245 326 705 337 151 1880 1301 737 103 471 2175 281 1215 164 958 365 323 1604 200 310 402 437 526 373 1678 344 70 837 226 749 65 477 1916 346 327 109 246 119 291 79 287 238 165 527 896 302 98 598 1569 229 133 11638 2351.9600000000 163 11638 50 48 2351.3400000000 2352.5900000000 1.2500000000 514 3666 33.0000000000 1 1 2351.9600000000 100.0000000000 48 100 365.7291666666 False False 634 1047 1053 259 356 310 341 313 320 264 423 256 293 259 148 346 917 365 311 383 340 400 340 493 223 319 285 359 243 487 267 541 295 207 218 217 303 245 344 361 202 368 283 587 185 396 223 226 416519bb-55ee-4191-9e7b-504a4dcb663f NA A243002 101 True False False 1 11639 2400.8900000000 163 11639 53 48 2400.2300000000 2401.8600000000 1.6300000000 525 3529 0.0909090909 20 33 2400.8900000000 290.8040532509 48 100 157.7083333333 False False 118 328 229 157 149 134 153 184 109 100 169 144 217 150 107 229 196 283 196 248 109 234 139 214 152 189 85 243 145 182 98 151 105 149 119 142 116 163 119 157 88 134 162 131 99 144 97 104 11640 2450.1200000000 163 11640 28 21 2449.0200000000 2451.4100000000 2.3900000000 537 2368 3.0000000000 1 1 2450.1200000000 100.0000000000 21 100 85.8571428571 False False 81 133 75 132 80 100 82 66 83 68 68 62 59 59 60 69 158 67 97 85 119 11641 2548.1400000000 163 11641 43 35 2547.4100000000 2549.2700000000 1.8600000000 555 5093 0.5000000000 4 4 2548.1500000000 100.0000000000 35 100 88.5142857142 False False 71 114 94 109 81 75 88 88 104 84 102 121 110 58 116 119 73 63 74 105 114 70 94 97 58 63 107 78 66 73 73 93 92 113 58 11642 2564.4000000000 163 11642 20 19 2563.8200000000 2565.1800000000 1.3600000000 559 7485 1.0000000000 1 1 2564.4000000000 100.0000000000 19 100 70.0526315789 False False 66 124 78 72 71 75 57 72 60 63 69 56 66 75 66 56 72 76 57 11643 2577.2500000000 163 11643 34 27 2576.7500000000 2578.4100000000 1.6600000000 561 2106 4.0000000000 1 1 2577.2500000000 100.0000000000 27 100 105.0000000000 False False 118 130 125 104 138 166 66 101 107 54 53 131 120 187 89 108 76 75 159 74 96 91 96 117 57 121 76 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 11644 2616.6400000000 163 11644 47 47 2615.9800000000 2617.0900000000 1.1100000000 569 1103 0.9310344827 47 87 2616.6300000000 978.2944534801 47 100 7253.7659574468 False False 7723 6870 7551 6235 7894 6963 6390 6764 7944 8978 6257 7459 6848 7071 9898 6745 7470 6863 6746 7071 8585 6959 7858 6565 6229 6532 7111 6971 8081 7136 6853 7614 8723 7486 6449 6818 6497 6661 7967 6382 6265 6948 7469 7921 6870 8851 7386 11645 2620.0700000000 163 11645 20 20 2619.0800000000 2620.7800000000 1.7000000000 569 1295 5.0000000000 1 1 2620.0700000000 100.0000000000 20 100 4223.6500000000 False False 760 4906 2914 5582 7624 694 4071 8752 3456 2619 7390 4439 1804 1521 5947 3257 4579 2270 7885 4003 11646 2621.6300000000 163 11646 17 17 2621.3400000000 2622.4800000000 1.1400000000 569 1106 4.0000000000 2 3 2621.6300000000 125.6749613345 17 100 5533.3529411764 False False 3369 5793 6052 5871 5978 6017 5957 6411 5902 6361 606 6213 5708 5929 6354 5669 5877 11647 2648.8600000000 163 11647 33 25 2647.8300000000 2650.4900000000 2.6600000000 578 10774 1.0000000000 1 1 2648.8600000000 100.0000000000 25 100 74.4000000000 False False 64 53 62 53 76 86 80 65 99 70 96 74 71 68 95 64 62 74 81 77 75 79 59 86 91 11648 2657.3000000000 163 11648 53 47 2656.7400000000 2658.0400000000 1.3000000000 580 3433 2.5000000000 1 2 2657.2600000000 106.2581204902 47 100 123.6382978723 False False 153 218 134 81 140 143 156 139 79 90 102 134 116 86 120 137 148 138 119 143 133 114 95 119 107 141 108 137 101 137 168 131 117 92 84 162 98 127 65 129 115 102 139 197 110 123 84 11649 2684.7000000000 163 11649 64 48 2683.9300000000 2685.7500000000 1.8200000000 588 8818 1.0000000000 1 1 2684.7000000000 100.0000000000 48 100 138.6666666666 False False 133 270 142 99 128 154 155 91 106 128 120 151 168 133 134 170 164 184 137 217 121 156 122 217 114 141 110 183 122 111 131 128 117 141 119 122 137 105 113 178 68 134 127 107 147 144 144 113 11650 2692.1000000000 163 11650 12 8 2691.3600000000 2692.3900000000 1.0300000000 590 3716 0.2000000000 6 15 2691.8000000000 130.5762579949 8 100 105.6250000000 False False 89 202 106 99 81 82 92 94 11651 2694.6900000000 163 11651 17 14 2693.8400000000 2695.4900000000 1.6500000000 591 5277 1.0000000000 1 1 2694.6900000000 100.0000000000 14 100 88.5714285714 False False 108 63 97 86 97 80 92 52 118 61 69 128 78 111 11652 2697.7000000000 163 11652 22 18 2696.9200000000 2698.1700000000 1.2500000000 593 4608 0.4000000000 4 5 2697.7700000000 103.2969613962 18 100 95.2222222222 False False 62 68 138 128 148 105 82 65 80 115 119 72 123 70 78 104 82 75 11653 2720.0100000000 163 11653 61 48 2719.1200000000 2720.8900000000 1.7700000000 598 988 4.0000000000 2 2 2719.9400000000 100.0000000000 48 100 145.1458333333 False False 125 237 62 143 144 195 166 178 142 131 190 148 180 158 95 202 91 164 144 171 113 164 150 177 227 133 152 165 134 125 129 58 103 113 125 172 155 153 117 198 84 165 151 60 184 129 103 162 11654 2731.2500000000 163 11654 55 46 2730.6500000000 2731.9400000000 1.2900000000 600 2465 0.3333333333 7 15 2731.2500000000 328.0628400148 46 100 213.3478260869 False False 224 469 238 161 236 198 237 327 121 84 264 186 297 131 109 345 291 324 346 270 70 382 129 178 234 233 139 207 187 221 199 281 161 128 248 164 255 52 271 177 301 214 215 113 58 139 11655 2786.7800000000 163 11655 9 9 2786.1600000000 2787.2300000000 1.0700000000 615 10654 1.0000000000 1 1 2786.7800000000 100.0000000000 9 100 66.6666666666 False False 55 56 56 53 64 105 69 83 59 11656 2798.8400000000 163 11656 58 55 2798.2100000000 2799.4600000000 1.2500000000 617 427 0.7500000000 1 4 2798.8900000000 104.2564710481 55 100 489.5090909090 False False 399 221 552 509 445 490 472 120 632 646 449 504 268 763 101 642 673 275 991 227 502 677 425 543 576 650 643 402 887 301 183 548 727 409 140 732 544 634 419 323 514 588 714 444 405 735 483 75 396 384 135 711 899 499 297 11657 2882.5400000000 163 11657 11 11 2881.9600000000 2883.0800000000 1.1200000000 641 8123 1.0000000000 1 1 2882.5400000000 100.0000000000 11 100 68.4545454545 False False 75 76 62 53 70 74 79 65 70 55 74 11658 2930.9500000000 163 11658 8 7 2930.4500000000 2931.0800000000 0.6300000000 649 812 1.0000000000 1 2 2931.6000000000 0.0000000000 7 100 77.5714285714 False False 86 88 82 100 81 52 54 11659 2932.2600000000 163 11659 16 16 2931.3900000000 2933.0100000000 1.6200000000 649 812 1.0000000000 2 2 2931.6000000000 0.0000000000 16 100 76.6250000000 False False 92 80 84 79 84 107 79 56 57 59 71 69 80 64 69 96 11660 3071.9600000000 163 11660 51 42 3071.2900000000 3073.0500000000 1.7600000000 670 2115 0.0975609756 16 41 3071.9000000000 203.4200231994 42 100 103.8095238095 False False 91 228 155 68 108 87 138 95 109 89 85 131 90 190 107 85 115 67 117 62 163 74 103 97 86 93 98 126 88 124 75 89 120 114 78 85 55 80 55 130 136 74 11661 3323.6000000000 163 11661 60 44 3322.4900000000 3325.1600000000 2.6700000000 754 2906 3.0000000000 1 1 3323.6000000000 100.0000000000 44 100 127.2500000000 False False 120 189 144 108 112 133 141 177 73 86 128 107 162 77 205 94 170 151 139 242 77 120 66 107 69 74 113 96 71 125 113 93 162 70 182 145 232 110 86 82 63 226 158 201 f5fd384d-e823-4920-b313-6476a1f3f0c5 Hydrogen sulfide Acid (Thiol) M000293 101 no H2S InChI=1S/H2S/h1H2 7783-06-4 ChEBI:16136 C00283 2a81873c-6b8b-486d-8b8a-a330a4a03146 Hydrogen sulfide (2TMS) A100002 101 C6H18SSi2 3385-94-2 True False False 1 11662 964.9200000000 164 11662 53 53 964.4400000000 965.4900000000 1.0500000000 7 9806 0.7500000000 2 4 964.9500000000 129.8113853396 53 100 319.3396226415 False False 304 577 253 459 408 385 276 379 63 298 292 396 115 407 311 466 255 199 109 394 358 353 344 283 348 354 349 388 280 416 365 387 304 377 218 241 481 404 398 444 304 271 409 113 282 70 243 238 257 286 458 281 275 11663 1030.4800000000 164 11663 39 37 1029.5300000000 1031.4100000000 1.8800000000 29 1784 0.5000000000 3 6 1030.4900000000 110.7078160857 37 100 100.4054054054 False False 93 117 116 92 59 128 89 113 103 94 100 143 58 110 70 128 73 134 125 132 99 67 151 88 125 59 100 75 79 87 104 115 79 68 150 94 98 11664 1085.1200000000 164 11664 20 19 1084.4500000000 1085.6900000000 1.2400000000 48 8885 1.0000000000 1 1 1085.1200000000 100.0000000000 19 100 78.8421052631 False False 106 109 57 64 62 75 104 86 52 76 57 78 54 98 94 115 83 58 70 11665 1131.0200000000 164 11665 51 49 1130.0200000000 1131.9300000000 1.9100000000 70 1873 3.0000000000 1 4 1131.0900000000 119.3463531298 49 100 414.6938775510 False False 95 668 61 66 990 437 395 70 422 1946 378 235 618 320 481 986 234 157 774 203 84 76 172 260 166 81 975 103 253 246 675 1098 154 467 118 66 162 226 253 769 404 502 642 1120 149 345 305 105 808 11666 1145.6100000000 164 11666 18 16 1145.2000000000 1146.0200000000 0.8200000000 72 6003 1.0000000000 1 1 1145.6100000000 100.0000000000 16 100 68.5000000000 False False 60 60 77 66 76 67 65 76 78 69 72 67 62 61 65 75 11667 1168.7200000000 164 11667 38 29 1167.7100000000 1169.4300000000 1.7200000000 80 8095 0.6666666666 3 3 1168.6900000000 100.0000000000 29 100 103.2068965517 False False 51 56 68 113 88 136 69 102 188 111 88 101 121 57 92 66 183 162 133 109 82 148 87 124 79 60 99 137 83 11668 1260.4600000000 164 11668 30 21 1259.7000000000 1261.4600000000 1.7600000000 118 10343 1.0000000000 1 2 1260.4400000000 108.9552187783 21 100 77.8095238095 False False 56 112 76 69 63 56 64 65 52 147 102 91 72 61 105 61 116 81 60 71 54 11669 1262.4000000000 164 11669 13 12 1261.9200000000 1262.9200000000 1.0000000000 118 2047 0.5000000000 2 4 1262.3600000000 100.0000000000 12 100 131.6666666666 False False 83 155 96 206 186 53 137 101 99 180 85 199 11670 1303.5800000000 164 11670 14 10 1303.0600000000 1304.0300000000 0.9700000000 133 11156 1.0000000000 1 1 1303.5800000000 100.0000000000 10 100 75.7000000000 False False 77 65 67 71 81 90 59 82 80 85 11671 1309.2000000000 164 11671 8 8 1309.0900000000 1309.5100000000 0.4200000000 136 9444 1.0000000000 1 1 1309.2000000000 100.0000000000 8 100 69.0000000000 False False 59 71 98 65 55 67 59 78 11672 1319.2200000000 164 11672 48 45 1318.7000000000 1319.6300000000 0.9300000000 140 3098 2.5000000000 1 2 1319.2400000000 116.1139533863 45 100 162.4444444444 False False 105 168 131 142 161 116 149 159 144 186 159 126 166 189 177 177 167 249 184 151 198 147 151 144 218 165 96 172 51 270 75 203 201 203 149 198 145 151 202 166 83 138 213 202 163 11673 1350.0000000000 164 11673 45 42 1349.6000000000 1350.3800000000 0.7800000000 154 4224 6.5000000000 1 2 1350.0000000000 119.9133421621 42 100 257.3571428571 False False 96 193 374 103 111 357 527 188 139 410 218 1083 67 981 118 176 184 449 164 91 234 128 314 149 150 76 157 349 200 249 133 87 157 104 302 131 651 645 109 172 147 136 11674 1392.0700000000 164 11674 51 44 1391.1200000000 1392.6400000000 1.5200000000 172 5072 0.6666666666 2 3 1392.0700000000 366.7035116930 44 100 195.1818181818 False False 77 97 242 322 60 310 153 640 124 110 103 149 399 100 94 151 120 278 120 84 96 147 252 405 75 190 126 288 247 60 369 244 157 254 176 148 100 92 118 67 766 214 147 117 11675 1405.7200000000 164 11675 38 32 1405.3500000000 1406.5000000000 1.1500000000 180 4927 0.4000000000 2 10 1405.7200000000 126.8260112956 32 100 80.6562500000 False False 66 72 71 82 88 85 95 111 74 95 101 67 63 141 59 74 66 91 138 71 58 61 56 73 65 110 60 81 74 53 119 61 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 11676 1462.9200000000 164 11676 48 48 1462.7000000000 1463.2900000000 0.5900000000 206 1008 0.8933333333 34 75 1462.9400000000 1729.5909295777 48 100 4809.3750000000 False False 2886 5462 5017 4071 5461 5230 5311 5996 3813 6034 6184 4261 4728 4274 4685 9237 4086 5449 6104 8431 5417 9424 4655 3772 3825 7227 5064 3765 3845 3467 4296 2292 4053 3627 3472 4606 3944 4168 4566 6746 3039 4483 5135 2567 5936 3919 3288 3532 11677 1475.7400000000 164 11677 49 48 1475.1700000000 1476.5400000000 1.3700000000 211 680 16.0000000000 1 1 1475.7400000000 100.0000000000 48 100 205.9583333333 False False 67 153 78 160 180 190 99 122 193 681 145 76 122 122 277 657 140 86 117 68 140 683 109 244 161 132 79 259 111 173 156 63 579 232 163 77 174 86 580 108 463 126 158 62 140 196 534 165 11678 1508.1000000000 164 11678 31 29 1507.4300000000 1508.7700000000 1.3400000000 226 3629 3.0000000000 1 2 1508.3200000000 100.0000000000 29 100 127.3448275862 False False 100 96 123 138 61 65 112 77 171 247 67 113 62 87 84 99 118 532 99 123 99 78 57 125 274 207 55 161 63 11679 1523.2700000000 164 11679 55 48 1522.7800000000 1523.7400000000 0.9600000000 232 8605 1.0000000000 1 1 1523.2700000000 100.0000000000 48 100 174.7083333333 False False 85 203 245 120 187 284 157 202 70 167 138 122 133 188 272 141 218 265 169 249 128 147 124 296 174 190 157 156 104 134 154 86 208 203 170 148 166 187 125 126 81 229 144 160 225 273 286 190 11680 1543.1400000000 164 11680 16 15 1542.7800000000 1543.4000000000 0.6200000000 244 7325 1.0000000000 1 1 1543.1400000000 100.0000000000 15 100 65.4000000000 False False 67 69 62 70 62 76 66 58 53 69 85 57 69 64 54 11681 1570.4100000000 164 11681 48 48 1570.0500000000 1570.8300000000 0.7800000000 256 90 5.0000000000 1 1 1570.4100000000 100.0000000000 48 100 353.0416666666 False False 160 390 198 251 204 319 295 446 280 276 313 310 465 296 351 716 244 842 564 392 402 648 313 235 377 459 254 800 391 259 272 272 247 261 356 416 350 345 245 473 228 287 350 123 310 377 281 303 11682 1612.2900000000 164 11682 28 24 1611.7500000000 1612.7500000000 1.0000000000 276 348 0.4000000000 4 15 1612.3800000000 166.4310227306 24 100 96.8750000000 False False 86 82 59 98 74 63 138 141 90 136 63 88 92 58 75 204 56 87 76 95 146 115 140 63 11683 1631.4700000000 164 11683 11 8 1630.9300000000 1631.8500000000 0.9200000000 284 3046 0.2857142857 14 14 1631.5000000000 100.0000000000 8 100 75.1250000000 False False 67 74 66 60 72 57 105 100 11684 1641.8700000000 164 11684 24 21 1641.3200000000 1642.2900000000 0.9700000000 288 12551 1.0000000000 1 1 1641.8700000000 100.0000000000 21 100 76.0000000000 False False 85 70 57 69 93 98 56 82 75 60 77 52 91 57 75 79 100 98 98 63 61 11685 1665.0100000000 164 11685 33 28 1664.3600000000 1665.5600000000 1.2000000000 296 2428 0.3076923076 8 13 1665.0700000000 117.6219965187 28 100 96.0357142857 False False 164 73 115 66 81 80 75 115 113 94 97 123 107 81 135 115 176 95 72 75 80 55 58 129 59 62 117 77 11686 1704.8800000000 164 11686 16 13 1704.6300000000 1705.3600000000 0.7300000000 318 9428 1.0000000000 1 1 1704.8800000000 100.0000000000 13 100 82.9230769230 False False 66 81 79 79 66 71 69 189 62 66 95 65 90 11687 1707.8600000000 164 11687 52 49 1707.3500000000 1708.3400000000 0.9900000000 319 8153 1.0000000000 1 1 1707.8600000000 100.0000000000 49 100 147.4081632653 False False 151 261 158 62 145 148 122 156 182 141 143 208 93 98 143 163 90 171 181 185 166 136 67 184 113 172 147 173 162 158 166 186 132 81 155 193 102 138 126 161 136 169 151 195 162 132 104 85 170 11688 1720.4600000000 164 11688 51 45 1719.9800000000 1720.9900000000 1.0100000000 324 3138 12.0000000000 1 1 1720.4600000000 100.0000000000 45 100 141.9555555555 False False 164 85 195 98 152 144 161 215 126 191 187 118 120 86 91 160 156 138 343 89 90 297 203 120 176 261 108 134 154 122 62 157 74 136 124 185 59 135 91 109 122 160 118 67 105 11689 1745.4200000000 164 11689 51 48 1745.0600000000 1745.8500000000 0.7900000000 333 2241 3.5000000000 1 2 1745.4600000000 100.0000000000 48 100 233.4583333333 False False 293 188 335 198 209 242 262 346 241 83 297 301 191 207 152 189 273 253 184 587 86 181 189 367 282 201 236 374 184 259 331 231 155 348 215 202 192 219 174 225 175 157 217 86 246 253 187 203 11690 1756.6600000000 164 11690 9 7 1756.2600000000 1757.1300000000 0.8700000000 337 14224 1.0000000000 1 1 1756.6600000000 100.0000000000 7 100 65.2857142857 False False 58 55 89 66 82 52 55 11691 1789.4000000000 164 11691 14 12 1788.9700000000 1789.6500000000 0.6800000000 345 13059 1.0000000000 1 1 1789.4000000000 100.0000000000 12 100 67.4166666666 False False 73 58 60 67 55 86 82 70 70 56 62 70 11692 1802.5500000000 164 11692 46 46 1801.8800000000 1803.0200000000 1.1400000000 347 2945 10.2000000000 5 5 1802.5500000000 100.0000000000 46 100 1137.6304347826 False False 658 902 1249 1279 755 896 1910 2244 1081 1188 739 1344 2503 842 1448 682 622 683 2415 974 1552 1665 675 764 1388 906 1047 495 797 386 2056 1096 832 816 940 612 2463 856 1154 659 841 1072 948 1566 1509 822 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 11693 1811.5800000000 164 11693 48 48 1811.2800000000 1812.3700000000 1.0900000000 348 162 0.9237288135 48 118 1811.6000000000 1243.4788760347 48 100 9757.5416666666 False False 9496 9623 9764 8552 9504 8599 9453 9706 9842 12100 9546 8530 9484 9488 13547 9717 9641 9715 9513 9731 12589 9661 10481 9585 9068 9123 8868 9481 8903 9322 8711 9500 11529 9410 9602 9435 9008 9877 11847 9667 10869 8770 9514 9352 9576 10018 10351 8694 11694 1815.5600000000 164 11694 33 33 1814.4500000000 1816.2600000000 1.8100000000 348 163 0.8461538461 22 39 1815.5500000000 817.6377727052 33 100 6553.9696969697 False False 8147 529 8390 7183 6755 5859 7536 7369 7775 5746 7945 3914 7975 8716 7865 7491 6810 7350 8695 2196 7923 5739 7837 3860 7568 2564 7612 7384 6945 7605 7530 7400 2068 11695 1839.7800000000 164 11695 50 48 1839.3800000000 1840.4300000000 1.0500000000 358 1928 4.3333333333 2 3 1839.7800000000 108.3563558396 48 100 261.6041666666 False False 181 484 252 233 260 298 280 244 103 246 404 238 325 308 255 290 286 250 308 213 196 291 350 473 230 230 243 287 174 288 280 114 180 203 309 346 307 212 145 305 160 266 374 70 327 295 197 247 11696 1848.4500000000 164 11696 57 47 1847.9800000000 1849.0600000000 1.0800000000 362 2214 41.0000000000 1 1 1848.4500000000 100.0000000000 47 100 207.6170212765 False False 269 688 291 109 105 182 89 155 91 267 121 73 217 231 180 163 1190 302 117 142 311 127 138 194 162 118 179 254 289 109 262 306 122 132 157 123 99 262 128 169 174 120 203 108 158 198 174 11697 1854.6400000000 164 11697 41 38 1854.0000000000 1855.3300000000 1.3300000000 365 2286 3.0000000000 1 1 1854.6400000000 100.0000000000 38 100 118.1578947368 False False 102 199 102 161 111 145 119 131 129 118 132 101 147 107 120 150 89 123 127 128 101 114 114 117 148 95 123 104 113 86 111 55 122 127 150 101 77 91 11698 1874.6500000000 164 11698 53 46 1873.6100000000 1875.1200000000 1.5100000000 372 737 1.6666666666 1 3 1874.7300000000 105.4123576658 46 100 167.5434782608 False False 284 453 248 70 83 99 111 142 77 137 115 79 123 135 133 152 799 456 102 87 206 121 129 203 110 141 362 192 85 202 211 96 116 120 112 101 148 102 103 120 70 245 99 147 149 132 11699 1900.4400000000 164 11699 16 12 1899.8700000000 1901.2600000000 1.3900000000 382 12321 1.0000000000 1 1 1900.4400000000 100.0000000000 12 100 62.5833333333 False False 64 61 54 53 66 61 63 65 80 64 57 63 11700 1912.7100000000 164 11700 11 11 1912.1200000000 1913.1600000000 1.0400000000 386 11115 1.0000000000 1 1 1912.7100000000 100.0000000000 11 100 63.8181818181 False False 51 56 52 95 68 62 73 66 55 64 60 11701 1916.4100000000 164 11701 16 13 1916.1100000000 1916.9500000000 0.8400000000 387 2721 3.5000000000 3 4 1916.3700000000 100.0000000000 13 100 286.4615384615 False False 489 1011 214 108 52 381 67 97 332 461 118 94 300 11702 1930.2000000000 164 11702 20 20 1929.4200000000 1931.2000000000 1.7800000000 391 7949 1.0000000000 1 1 1930.2000000000 100.0000000000 20 100 65.0000000000 False False 57 76 75 61 62 77 58 57 54 60 66 78 60 66 62 58 91 58 65 59 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 11703 1939.8800000000 164 11703 48 48 1939.1700000000 1940.5200000000 1.3500000000 397 1378 0.7956204379 64 137 1939.9200000000 1002.8023402373 48 100 5051.4583333333 False False 5955 8520 4534 3953 4918 4630 6650 7036 2673 1720 5796 4707 7192 3824 1486 8711 4249 8519 8733 9458 1754 9172 2857 5671 6190 7872 3367 8871 4000 5102 3932 5346 1440 3439 4172 6403 3552 7357 1370 7904 1222 4577 5027 4798 5639 3103 1081 3988 11704 1986.5800000000 164 11704 44 39 1985.4200000000 1987.2600000000 1.8400000000 411 685 0.2000000000 3 25 1986.6400000000 241.8760540448 39 100 129.4615384615 False False 133 276 131 100 124 115 138 153 110 91 90 163 210 132 207 167 241 204 134 145 166 103 161 67 102 109 145 87 72 132 72 107 145 86 88 102 102 74 65 11705 1997.4100000000 164 11705 49 47 1996.6700000000 1997.8100000000 1.1400000000 413 508 43.0000000000 1 1 1997.4100000000 100.0000000000 47 100 302.5106382978 False False 547 664 189 266 211 388 402 127 220 450 274 255 220 285 304 739 288 276 94 319 549 281 398 190 333 236 446 306 341 256 292 257 161 222 257 228 243 252 339 136 270 366 390 303 235 209 204 11706 2070.6800000000 164 11706 68 47 2069.7600000000 2071.4300000000 1.6700000000 438 12886 1.0000000000 1 1 2070.6800000000 100.0000000000 47 100 101.3617021276 False False 77 150 99 103 92 128 135 96 98 95 96 72 119 98 134 113 130 91 131 85 107 105 134 83 102 121 97 107 81 98 109 73 99 96 87 90 90 68 113 79 79 125 87 111 97 82 102 11707 2078.4700000000 164 11707 48 48 2077.5800000000 2078.9500000000 1.3700000000 441 4025 41.0000000000 1 1 2078.4700000000 100.0000000000 48 100 775.3333333333 False False 449 972 403 776 661 757 960 803 779 720 695 786 1065 898 638 1029 437 1031 1028 1175 571 929 801 834 1119 855 773 1304 743 529 730 433 617 686 790 823 843 860 657 857 520 910 820 318 718 724 505 885 11708 2089.9200000000 164 11708 48 40 2089.0600000000 2090.8800000000 1.8200000000 445 860 0.5000000000 2 4 2089.9300000000 117.9959879196 40 100 82.2000000000 False False 135 194 106 54 69 100 84 82 71 73 91 73 83 107 77 146 58 89 76 71 70 51 69 70 81 94 66 100 66 66 72 62 83 72 58 58 98 84 62 67 11709 2136.7400000000 164 11709 48 48 2136.1800000000 2137.2200000000 1.0400000000 457 1688 9.0000000000 1 1 2136.7400000000 100.0000000000 48 100 2185.9375000000 False False 2248 1413 2170 2332 2059 2339 2234 2219 2027 2510 2176 2542 2111 2371 2433 1968 2089 2162 1939 2295 2372 2372 2374 1984 2348 2066 2017 2460 2255 2014 2323 2234 2103 2156 2351 2465 2268 2395 1943 1999 1602 2095 2105 2081 2505 2238 2112 2051 11710 2138.2600000000 164 11710 7 7 2138.0000000000 2138.5500000000 0.5500000000 458 7373 1.0000000000 1 1 2138.2600000000 100.0000000000 7 100 1860.1428571428 False False 1505 1819 2043 2259 1457 2385 1553 11711 2200.0000000000 164 11711 45 37 2198.7400000000 2200.6300000000 1.8900000000 475 5885 1.0000000000 1 1 2200.0000000000 100.0000000000 37 100 68.5405405405 False False 74 78 71 74 61 82 67 72 57 56 73 53 98 60 54 61 63 80 77 71 87 75 62 66 80 57 78 71 55 55 70 55 61 78 73 65 66 4096305e-227b-4c61-950f-5e1837169053 NA A225003 101 True False False 1 11712 2243.4100000000 164 11712 48 48 2243.0400000000 2244.0100000000 0.9700000000 483 3304 0.9158878504 31 107 2243.3900000000 896.4023885533 48 100 3883.8750000000 False False 3369 6696 4395 3360 3698 3576 4181 4571 3204 4487 3737 3398 3727 3474 4190 5229 4791 3998 4610 4415 4494 5138 3866 3863 2817 4451 4065 3529 3831 3095 3435 2836 4052 3801 3717 3814 3310 3718 4192 4378 2581 2827 3644 2989 3622 4076 4088 3091 11713 2278.1600000000 164 11713 50 49 2277.4500000000 2278.6800000000 1.2300000000 492 1537 74.0000000000 1 1 2278.1600000000 100.0000000000 49 100 2072.7755102040 False False 1871 1915 2167 1969 2012 2254 2129 2425 1994 1998 2417 2077 2184 2370 1909 2176 2196 2307 2301 2000 1924 2189 2033 2711 2074 2555 2307 2038 2426 1583 2114 1770 1778 2097 2179 2413 2188 2182 1758 2728 1326 79 2233 2088 1693 2081 2256 1809 2283 11714 2283.7700000000 164 11714 45 44 2283.0200000000 2284.7100000000 1.6900000000 493 12401 1.0000000000 1 1 2283.7700000000 100.0000000000 44 100 121.1590909090 False False 108 214 96 110 165 110 144 106 83 105 143 128 119 128 127 176 145 167 95 111 98 138 169 87 144 150 85 100 77 93 112 95 136 134 102 74 160 126 137 77 127 143 84 103 11715 2326.4900000000 164 11715 38 35 2325.7300000000 2327.3600000000 1.6300000000 505 31 4.5000000000 2 2 2326.5000000000 100.0000000000 35 100 139.4571428571 False False 157 106 58 102 62 369 241 134 89 404 53 168 173 56 291 65 87 96 101 85 312 51 173 155 359 67 73 54 56 92 142 55 89 246 60 11716 2352.0100000000 164 11716 41 29 2350.7400000000 2353.1000000000 2.3600000000 514 3639 0.7500000000 9 12 2352.0300000000 102.7914547646 29 100 88.5172413793 False False 96 246 178 86 66 79 51 71 58 177 59 64 74 77 75 107 74 78 87 93 92 60 64 64 59 58 112 92 70 11717 2616.6100000000 164 11717 47 47 2616.0500000000 2617.1600000000 1.1100000000 569 1159 13.1666666666 5 6 2616.6300000000 150.4188772263 47 100 1322.5531914893 False False 1362 1239 1328 1258 1347 1243 1141 1199 1582 1468 1306 1463 1264 1389 1589 1255 1330 1203 1238 1273 1692 1256 1514 1201 1099 1196 1584 1245 1543 1234 1220 1318 1427 1441 1099 1241 1224 1287 1701 1199 1172 1234 1299 1331 1174 1602 1150 11718 2619.7000000000 164 11718 9 9 2619.1600000000 2620.4400000000 1.2800000000 569 6731 1.0000000000 1 1 2619.7000000000 100.0000000000 9 100 681.2222222222 False False 142 429 959 1296 1056 368 388 162 1331 11719 2621.6300000000 164 11719 17 17 2621.3400000000 2622.4800000000 1.1400000000 569 1193 2.3333333333 2 3 2621.7000000000 118.5374895414 17 100 767.0588235294 False False 655 606 761 986 965 1021 911 1057 865 532 177 701 843 1001 773 697 489 11720 2799.2000000000 164 11720 59 47 2798.2900000000 2800.3000000000 2.0100000000 617 6934 0.6666666666 2 3 2799.2000000000 113.6447187452 47 100 110.9574468085 False False 90 55 113 114 132 104 99 142 78 117 124 125 101 67 191 63 113 108 110 105 92 139 92 120 142 97 134 60 67 180 139 106 99 60 96 111 162 89 95 195 112 86 94 196 160 65 76 11721 956.3600000000 165 11721 29 27 955.4300000000 956.9900000000 1.5600000000 1 4809 0.8125000000 15 16 956.3600000000 123.7162989298 27 100 295.1481481481 False False 314 358 109 320 362 334 165 252 324 366 396 250 299 398 284 306 343 362 145 73 363 302 329 283 347 209 376 11722 958.2900000000 165 11722 17 17 957.4900000000 958.7800000000 1.2900000000 3 5811 0.8571428571 14 14 958.3600000000 115.4031973452 17 100 256.7058823529 False False 324 67 153 334 360 403 286 312 71 380 254 122 359 333 309 184 113 f5fd384d-e823-4920-b313-6476a1f3f0c5 Hydrogen sulfide Acid (Thiol) M000293 101 no H2S InChI=1S/H2S/h1H2 7783-06-4 ChEBI:16136 C00283 2a81873c-6b8b-486d-8b8a-a330a4a03146 Hydrogen sulfide (2TMS) A100002 101 C6H18SSi2 3385-94-2 True False False 1 11723 964.9000000000 165 11723 50 50 964.5500000000 965.3400000000 0.7900000000 7 9806 0.7500000000 4 4 964.9500000000 100.0000000000 50 100 253.6800000000 False False 231 460 219 351 299 291 213 291 267 217 294 94 305 226 322 208 111 269 263 252 268 215 283 243 259 279 261 306 276 315 227 337 187 170 365 300 288 353 234 212 314 79 217 161 187 213 215 325 204 208 11724 969.1400000000 165 11724 47 45 968.7900000000 969.6300000000 0.8400000000 8 3261 0.5000000000 7 8 969.1000000000 101.5819564027 45 100 88.2888888888 False False 87 69 60 79 90 169 86 125 94 83 108 93 89 88 96 142 89 62 90 61 104 74 80 78 89 71 76 69 78 61 71 89 81 92 115 85 91 78 134 86 81 101 76 91 62 11725 1014.4400000000 165 11725 38 37 1014.0300000000 1015.4100000000 1.3800000000 24 7393 1.0000000000 1 1 1014.4400000000 100.0000000000 37 100 83.7837837837 False False 62 91 92 82 76 84 65 109 85 97 65 67 89 68 70 106 96 67 70 79 121 56 58 60 112 76 74 56 105 74 107 113 129 91 56 93 99 11726 1030.4600000000 165 11726 56 55 1030.0700000000 1031.4000000000 1.3300000000 29 1782 0.8636363636 22 22 1030.4300000000 100.0000000000 55 100 265.4000000000 False False 309 320 116 456 279 138 204 416 157 101 215 317 377 371 405 407 243 289 163 184 539 188 202 264 105 418 392 437 128 305 215 410 287 389 233 170 365 157 83 272 258 250 94 208 317 94 402 290 236 194 445 99 240 147 297 11727 1044.8900000000 165 11727 33 33 1044.3500000000 1045.4400000000 1.0900000000 33 3815 1.0000000000 3 5 1044.8900000000 137.6203406842 33 100 228.3636363636 False False 263 157 91 199 398 80 210 479 387 93 90 67 397 149 413 91 245 115 420 192 370 80 313 335 140 261 75 365 165 335 123 247 191 11728 1131.0600000000 165 11728 34 31 1130.2500000000 1131.7900000000 1.5400000000 70 1889 6.0000000000 1 1 1131.0600000000 100.0000000000 31 100 175.2258064516 False False 269 289 132 133 587 81 208 90 175 244 74 60 220 75 279 73 78 178 344 72 144 72 81 235 123 156 191 349 90 90 240 11729 1145.8500000000 165 11729 51 49 1145.1400000000 1146.5300000000 1.3900000000 72 4670 23.0000000000 1 1 1145.8500000000 100.0000000000 49 100 190.5714285714 False False 117 200 157 226 184 179 207 205 85 254 210 176 165 239 236 212 60 136 235 252 138 239 212 228 181 228 225 212 194 185 118 216 131 200 200 251 154 193 203 262 244 200 156 145 126 174 204 205 179 3762963d-6c2a-4bff-ad94-3180e51bca68 Benzyl Alcohole Alcohol (Aromatic) M000422 101 C7H8O InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 100-51-6 ChEBI:17987 C00556 benzylalcohol 2d367f6b-d827-4ab7-8bda-5c6c7315af7f Benzylalcohol (1TMS) A115003 101 C10H16OSi 14642-79-6 True False False 1 11730 1152.9000000000 165 11730 58 55 1152.3300000000 1153.4200000000 1.0900000000 74 7324 1.0000000000 3 3 1152.9000000000 100.0000000000 55 100 410.3454545454 False False 712 297 164 968 296 210 180 369 441 498 108 370 286 622 415 787 457 342 558 114 337 588 471 354 136 708 861 1065 281 258 90 820 672 374 304 447 558 410 269 336 725 642 561 288 315 223 124 167 129 162 346 331 523 418 82 11731 1168.5300000000 165 11731 31 25 1167.6000000000 1169.3200000000 1.7200000000 80 4545 1.0000000000 2 2 1168.6800000000 100.0000000000 25 100 91.3600000000 False False 65 64 82 68 108 61 118 158 82 64 91 71 76 141 121 119 79 79 123 80 115 70 57 69 123 11732 1185.9600000000 165 11732 32 21 1185.3000000000 1186.8800000000 1.5800000000 88 8580 1.0000000000 1 1 1185.9600000000 100.0000000000 21 100 74.3809523809 False False 64 94 92 89 64 73 57 67 58 85 73 62 98 68 75 88 87 60 84 57 67 11733 1204.8500000000 165 11733 55 47 1204.2600000000 1205.3300000000 1.0700000000 95 6585 1.0000000000 1 1 1204.8500000000 100.0000000000 47 100 110.0851063829 False False 141 90 153 78 82 114 88 53 95 78 171 138 162 150 99 124 165 118 92 104 168 157 163 83 83 96 105 129 104 117 96 154 80 103 101 101 63 87 82 90 110 110 104 147 94 78 74 11734 1246.6500000000 165 11734 33 29 1245.9600000000 1247.3100000000 1.3500000000 113 4842 1.0000000000 1 1 1246.6500000000 100.0000000000 29 100 78.2413793103 False False 78 70 59 137 59 81 70 75 60 83 61 83 90 67 94 57 58 97 80 64 75 91 71 78 65 64 140 63 99 11735 1262.2600000000 165 11735 52 51 1261.8800000000 1262.7800000000 0.9000000000 118 2049 5.5000000000 1 2 1262.2600000000 273.3245619993 51 100 620.2549019607 False False 130 64 1031 429 495 380 60 297 106 548 1519 365 379 520 823 2361 790 163 354 371 251 1419 363 963 252 427 419 874 286 754 130 1010 188 1334 1712 1019 349 738 375 1466 335 236 869 64 556 323 270 480 759 1819 408 11736 1319.1800000000 165 11736 51 41 1318.7400000000 1319.9800000000 1.2400000000 140 3078 0.7500000000 1 4 1319.1800000000 171.2855734504 41 100 107.3902439024 False False 94 90 96 125 62 84 94 91 112 117 80 144 119 101 102 105 164 107 97 134 100 89 84 140 79 117 162 57 121 122 137 101 141 75 99 129 101 96 130 132 73 11737 1347.2000000000 165 11737 24 22 1346.8200000000 1347.6900000000 0.8700000000 153 11653 1.0000000000 1 1 1347.2000000000 100.0000000000 22 100 70.7727272727 False False 66 83 78 60 54 95 59 66 65 72 68 57 57 61 71 57 108 95 81 71 73 60 11738 1350.1100000000 165 11738 35 32 1349.8100000000 1350.6100000000 0.8000000000 154 4220 0.5454545454 1 11 1350.1100000000 200.7184430342 32 100 146.9062500000 False False 77 191 169 292 66 187 99 521 469 61 102 209 71 115 68 144 65 65 60 171 100 115 60 80 70 151 57 360 303 68 65 70 11739 1370.5400000000 165 11739 61 43 1369.7000000000 1371.1300000000 1.4300000000 162 9376 1.0000000000 1 1 1370.5400000000 100.0000000000 43 100 85.5116279069 False False 93 97 60 96 88 75 92 73 106 108 81 113 61 62 79 69 87 90 80 97 71 84 87 88 66 70 105 60 104 66 85 110 128 68 60 68 63 94 101 99 127 76 90 11740 1374.0600000000 165 11740 60 55 1373.7000000000 1374.6100000000 0.9100000000 163 5740 0.6666666666 3 3 1374.0600000000 100.0000000000 55 100 174.1090909090 False False 187 225 131 253 147 133 178 128 126 157 161 220 75 215 254 224 240 197 176 244 249 138 139 189 143 205 232 234 121 140 146 165 200 224 154 145 270 179 125 152 160 162 116 187 207 98 140 142 237 203 240 73 129 120 141 11741 1389.7300000000 165 11741 59 46 1388.8700000000 1390.2600000000 1.3900000000 171 5589 1.0000000000 1 1 1389.7300000000 100.0000000000 46 100 101.1086956521 False False 77 184 118 88 67 90 93 127 124 111 119 145 89 66 154 81 68 101 98 131 156 137 66 64 76 108 121 97 77 91 142 77 127 57 86 78 93 107 81 110 117 99 85 114 103 51 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 11742 1462.9100000000 165 11742 48 48 1462.5900000000 1463.2400000000 0.6500000000 206 1008 0.8933333333 46 75 1462.9400000000 877.5660834208 48 100 2435.3125000000 False False 1565 2966 2450 2095 3044 2659 2577 2909 1888 3003 3214 2114 2325 2141 2478 4578 1947 2618 2942 4194 2590 4899 2297 2008 1886 3429 2435 1910 1970 1777 2002 1115 2062 1775 1789 2473 2226 2259 2364 3420 1496 2186 2522 1447 3136 1959 1747 2009 11743 1475.7700000000 165 11743 49 44 1475.1700000000 1476.5400000000 1.3700000000 211 679 10.0000000000 1 1 1475.7700000000 100.0000000000 44 100 175.8181818181 False False 74 124 51 135 138 136 71 78 133 531 91 83 98 112 175 551 131 95 115 68 115 560 102 252 138 104 200 107 140 148 489 177 125 129 56 515 71 373 89 110 104 132 401 109 11744 1507.9200000000 165 11744 20 16 1507.3700000000 1508.4600000000 1.0900000000 226 3610 0.4117647058 9 17 1508.0400000000 154.9127034563 16 100 97.5625000000 False False 73 71 70 82 112 150 55 67 277 78 59 68 80 134 101 84 11745 1523.3200000000 165 11745 53 41 1522.4100000000 1523.7600000000 1.3500000000 232 5082 1.0000000000 1 2 1523.2500000000 103.7547845373 41 100 100.9512195121 False False 59 120 132 67 89 155 93 93 82 61 59 94 90 126 80 109 115 96 139 98 170 84 104 85 86 70 94 107 99 71 81 105 112 66 143 60 95 121 165 153 111 11746 1529.8400000000 165 11746 23 18 1529.3500000000 1530.2900000000 0.9400000000 235 10025 1.0000000000 1 1 1529.8400000000 100.0000000000 18 100 77.3888888888 False False 59 60 61 100 76 70 70 66 67 61 61 73 75 61 110 97 115 111 11747 1543.1300000000 165 11747 12 9 1542.6400000000 1543.7000000000 1.0600000000 244 7886 2.0000000000 1 1 1543.1300000000 100.0000000000 9 100 69.2222222222 False False 59 52 80 84 59 62 88 68 71 11748 1570.4800000000 165 11748 50 48 1570.0900000000 1570.8400000000 0.7500000000 256 68 15.0000000000 1 2 1570.3900000000 324.8653215692 48 100 223.0416666666 False False 77 241 111 206 143 209 132 279 156 208 177 182 310 203 228 439 111 516 392 254 223 401 188 201 251 290 148 497 220 153 203 128 217 176 194 266 226 241 163 314 145 220 208 79 197 225 181 177 11749 1612.9300000000 165 11749 53 39 1612.0000000000 1613.9300000000 1.9300000000 276 3562 1.0000000000 1 1 1612.9300000000 100.0000000000 39 100 88.2307692307 False False 104 196 80 88 63 64 95 99 77 108 74 76 138 63 78 65 123 58 67 63 62 80 66 92 68 57 185 114 88 86 78 63 84 111 95 53 119 61 100 11750 1631.5500000000 165 11750 42 34 1630.7800000000 1632.0400000000 1.2600000000 284 3046 0.2857142857 4 14 1631.5000000000 245.1724401569 34 100 134.6176470588 False False 146 97 110 107 222 135 198 152 118 66 136 143 157 89 110 63 117 154 96 73 68 180 66 120 104 61 143 146 308 308 129 137 127 191 11751 1644.8700000000 165 11751 55 46 1644.4400000000 1645.5800000000 1.1400000000 289 834 0.8888888888 4 9 1644.8900000000 131.5586800812 46 100 215.2391304347 False False 283 343 181 132 228 225 304 187 126 83 243 210 195 91 324 353 338 281 424 115 200 109 272 187 289 134 242 105 236 300 235 80 68 117 260 171 368 72 293 288 231 243 375 161 69 130 11752 1665.1400000000 165 11752 13 13 1664.9800000000 1665.5300000000 0.5500000000 296 12102 1.0000000000 1 1 1665.1400000000 100.0000000000 13 100 64.2307692307 False False 86 63 59 58 58 62 57 84 65 73 56 59 55 11753 1707.8000000000 165 11753 52 44 1707.2700000000 1708.2800000000 1.0100000000 319 10723 1.0000000000 1 1 1707.8000000000 100.0000000000 44 100 117.7727272727 False False 99 142 131 112 102 106 132 94 126 86 96 139 133 68 135 144 99 124 121 127 126 142 130 127 124 125 147 95 104 124 110 132 130 76 106 110 116 107 124 147 131 100 110 123 11754 1720.4500000000 165 11754 35 28 1719.7600000000 1721.2000000000 1.4400000000 324 3112 0.4285714285 3 14 1720.4700000000 140.7959461228 28 100 85.5357142857 False False 80 97 69 61 77 103 68 104 102 67 74 81 67 158 148 110 77 140 62 54 78 64 81 71 78 90 64 70 11755 1745.4200000000 165 11755 54 44 1744.4800000000 1745.8000000000 1.3200000000 333 7148 1.0000000000 1 1 1745.4200000000 100.0000000000 44 100 110.5227272727 False False 143 82 164 67 80 133 134 109 109 152 136 118 91 79 59 91 119 114 231 51 71 88 162 153 94 88 171 81 104 154 63 159 94 100 133 91 103 80 72 120 110 123 80 107 11756 1789.6500000000 165 11756 20 18 1789.1000000000 1790.5100000000 1.4100000000 345 5511 1.0000000000 1 1 1789.6500000000 100.0000000000 18 100 64.2222222222 False False 57 58 52 75 65 67 62 87 67 69 59 59 85 56 60 64 61 53 11757 1802.4800000000 165 11757 46 46 1802.0100000000 1802.8200000000 0.8100000000 347 2949 7.0000000000 1 1 1802.4800000000 100.0000000000 46 100 712.8695652173 False False 434 543 712 812 430 589 1081 1359 701 667 352 925 1449 352 1062 335 445 513 1803 632 877 822 376 636 705 538 679 357 522 248 1261 719 526 488 687 412 1443 514 725 462 551 697 717 1040 948 646 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 11758 1811.5600000000 165 11758 49 49 1811.1800000000 1812.3700000000 1.1900000000 348 162 0.9237288135 63 118 1811.6000000000 730.7852205225 49 100 5620.0816326530 False False 5677 5577 5750 5146 5562 5190 5556 5626 5955 6912 5722 5118 5639 5336 7920 5651 5768 5738 5666 5705 7293 5680 6158 5771 5324 5372 5172 5613 5030 5657 5060 5776 6642 5615 5170 5576 5375 5657 6830 5822 6202 77 5243 5591 5663 5672 5587 6071 5471 11759 1815.6100000000 165 11759 29 29 1814.7800000000 1816.2600000000 1.4800000000 348 163 0.8461538461 27 39 1815.5500000000 470.6519509144 29 100 4215.6896551724 False False 4631 345 4926 3933 4125 3707 4317 4966 4536 3496 4547 5045 5102 4568 4329 4082 4008 5087 3774 4262 3534 4697 4397 4458 4198 4079 4315 4353 4438 11760 1839.8100000000 165 11760 49 46 1839.2200000000 1840.3500000000 1.1300000000 358 1908 2.6666666666 2 3 1839.8100000000 106.4055337282 46 100 188.5000000000 False False 125 159 167 227 242 209 206 76 155 272 204 221 217 163 218 157 192 215 147 136 233 252 314 128 152 207 213 180 209 157 75 115 161 219 242 223 134 89 217 132 204 286 235 281 132 173 11761 1848.5200000000 165 11761 63 46 1847.7200000000 1849.8700000000 2.1500000000 362 2170 8.0000000000 1 1 1848.5200000000 100.0000000000 46 100 140.8913043478 False False 180 472 190 68 85 134 137 75 161 63 64 147 144 129 133 725 182 81 113 209 86 111 129 90 97 118 163 199 71 136 194 70 83 109 94 75 153 82 124 102 97 149 84 128 120 125 11762 1854.7800000000 165 11762 40 32 1853.7900000000 1855.1700000000 1.3800000000 365 8708 1.0000000000 1 1 1854.7800000000 100.0000000000 32 100 75.2812500000 False False 67 140 75 96 77 61 62 60 94 76 66 107 64 82 95 64 69 89 67 78 78 63 81 58 68 70 61 85 76 66 52 62 11763 1874.5100000000 165 11763 64 46 1873.3500000000 1875.2000000000 1.8500000000 372 769 4.0000000000 1 1 1874.5100000000 100.0000000000 46 100 128.6521739130 False False 153 338 184 71 61 81 86 106 109 83 82 99 106 86 150 508 278 96 64 163 72 107 171 101 125 248 93 178 86 154 121 107 96 98 93 75 133 103 82 140 92 163 86 78 118 94 11764 1900.1100000000 165 11764 8 8 1899.9300000000 1900.2200000000 0.2900000000 382 4335 1.0000000000 2 2 1900.1200000000 100.0000000000 8 100 62.2500000000 False False 62 73 54 71 63 51 66 58 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 11765 1916.2800000000 165 11765 15 13 1915.8900000000 1917.1400000000 1.2500000000 387 2723 0.2093023255 58 86 1916.2800000000 202.6565528506 13 100 189.1538461538 False False 318 579 140 65 239 74 82 93 231 287 78 72 201 11766 1930.5000000000 165 11766 22 19 1929.8700000000 1931.1200000000 1.2500000000 391 12964 1.0000000000 1 1 1930.5000000000 100.0000000000 19 100 67.9473684210 False False 53 89 71 60 71 63 77 79 68 66 81 64 61 54 59 88 60 69 58 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 11767 1939.9200000000 165 11767 48 48 1939.3100000000 1940.4500000000 1.1400000000 397 1378 0.7956204379 82 137 1939.9200000000 604.5949009071 48 100 3027.9375000000 False False 3626 5292 2863 2436 2955 2892 3980 4343 1601 1024 3391 3057 4116 2181 943 5569 2690 4852 5116 5849 1088 5166 1703 3433 3707 4479 2097 4839 2303 3471 2248 3165 924 2066 2410 3709 2345 4318 827 4796 768 2698 3170 2845 3092 1807 677 2414 11768 1986.5500000000 165 11768 37 29 1985.4200000000 1987.1400000000 1.7200000000 411 692 0.4000000000 1 5 1986.6300000000 148.2576626381 29 100 88.1379310344 False False 106 93 61 82 85 62 88 73 107 61 143 121 149 117 93 83 107 76 117 94 82 66 96 58 95 57 67 58 59 11769 1997.4100000000 165 11769 50 46 1996.7200000000 1998.0300000000 1.3100000000 413 484 2.3750000000 5 8 1997.3900000000 111.6843656375 46 100 220.7173913043 False False 410 568 137 176 196 251 250 92 169 317 189 161 115 211 273 412 219 195 81 215 348 193 239 154 251 208 316 200 254 201 208 203 188 152 152 154 209 260 69 201 280 379 222 178 144 153 11770 2070.6300000000 165 11770 51 36 2069.6900000000 2071.7100000000 2.0200000000 438 2805 2.0000000000 1 1 2070.6300000000 100.0000000000 36 100 77.5000000000 False False 61 158 73 78 79 84 88 77 68 88 74 81 67 51 81 67 89 76 88 73 92 97 79 67 85 77 85 69 57 57 59 62 89 53 88 73 11771 2078.5700000000 165 11771 47 47 2078.1400000000 2078.9200000000 0.7800000000 441 4035 59.0000000000 2 2 2078.5600000000 100.0000000000 47 100 719.0638297872 False False 416 900 673 747 767 818 790 703 565 735 698 995 713 622 1112 394 952 966 997 581 943 625 875 940 879 648 1002 730 538 743 397 539 549 764 785 764 734 511 948 411 761 694 401 639 656 434 742 11772 2090.0000000000 165 11772 10 10 2089.5600000000 2090.1400000000 0.5800000000 445 915 6.5000000000 2 2 2089.9800000000 100.0000000000 10 100 68.9000000000 False False 70 134 63 54 61 68 55 58 72 54 11773 2136.7300000000 165 11773 50 48 2136.1800000000 2137.7500000000 1.5700000000 457 1689 2.0000000000 1 1 2136.7300000000 100.0000000000 48 100 1398.6875000000 False False 1507 917 1298 1534 1357 1679 1628 1444 1356 1404 1463 1422 1360 1635 1566 1137 1381 1432 1454 995 1470 1305 1350 1280 1394 1418 1278 1144 1536 1403 1504 1449 1326 1515 1483 1428 1539 1526 1364 1424 1100 1445 1458 1220 1564 1442 1477 1326 11774 2200.0000000000 165 11774 64 46 2199.1100000000 2200.9800000000 1.8700000000 475 12255 1.0000000000 1 1 2200.0000000000 100.0000000000 46 100 75.1304347826 False False 78 70 106 78 68 73 83 55 79 81 55 71 57 73 72 69 77 82 63 74 97 79 82 57 83 70 86 105 86 76 79 82 73 66 102 51 74 62 66 60 61 79 91 58 83 84 4096305e-227b-4c61-950f-5e1837169053 NA A225003 101 True False False 1 11775 2243.3900000000 165 11775 48 48 2243.0600000000 2244.0900000000 1.0300000000 483 3304 0.9158878504 67 107 2243.3900000000 382.2627244158 48 100 1655.2708333333 False False 1588 2734 2053 1386 1606 1530 1653 1930 1466 1952 1586 1311 1519 1578 1864 2198 2163 1611 2057 1882 1944 1957 1644 1549 1176 1849 1634 1420 1551 1307 1583 1272 1677 1666 1492 1519 1492 1621 1697 2019 1237 1238 1478 1298 1638 1735 1692 1401 11776 2278.2100000000 165 11776 49 49 2277.1100000000 2278.7900000000 1.6800000000 492 1552 83.0000000000 1 1 2278.2100000000 100.0000000000 49 100 1235.1632653061 False False 1112 1142 1225 1254 1267 1304 1195 1272 1203 1234 1538 1183 1472 1225 1101 1370 1188 1370 1544 1325 1141 1344 1453 1481 1154 1465 1430 1406 1320 964 1349 1107 968 1367 1259 1281 1217 1317 1006 1425 951 66 1417 1214 940 1301 1213 1059 1384 11777 2283.8500000000 165 11777 39 39 2282.9500000000 2284.5900000000 1.6400000000 493 2514 2.0000000000 1 1 2283.8500000000 100.0000000000 39 100 107.1538461538 False False 122 70 95 108 101 131 77 122 109 102 114 62 153 99 118 101 179 88 134 148 132 71 132 122 105 88 67 74 97 104 139 88 120 117 77 105 107 124 77 11778 2326.5800000000 165 11778 26 24 2326.0300000000 2327.0300000000 1.0000000000 505 1 0.2857142857 19 35 2326.5300000000 198.8759297876 24 100 141.6666666666 False False 119 108 111 264 188 103 61 338 180 156 187 84 66 74 223 63 116 124 67 270 75 109 76 238 11779 2351.9600000000 165 11779 9 9 2351.7000000000 2352.1200000000 0.4200000000 514 3644 2.3750000000 8 8 2351.9600000000 100.0000000000 9 100 87.3333333333 False False 153 121 124 56 57 54 75 71 75 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 11780 2616.6400000000 165 11780 47 47 2616.0500000000 2617.1600000000 1.1100000000 569 1103 0.9310344827 82 87 2616.6300000000 127.8937187544 47 100 951.6382978723 False False 939 869 942 811 975 972 838 880 1052 990 921 1018 906 1001 1387 893 902 871 861 903 1216 903 977 857 793 816 987 893 1133 928 979 995 1223 1102 747 883 966 848 1160 858 801 926 916 996 985 1105 803 11781 2619.4400000000 165 11781 18 16 2619.0400000000 2619.8800000000 0.8400000000 569 1179 2.0000000000 1 1 2619.4400000000 100.0000000000 16 100 739.7500000000 False False 552 439 668 646 641 1286 1092 497 882 515 966 877 953 483 479 860 11782 2621.7000000000 165 11782 17 17 2621.3400000000 2622.5800000000 1.2400000000 569 1293 4.0000000000 1 1 2621.7000000000 100.0000000000 17 100 619.7647058823 False False 475 515 776 642 776 751 751 823 742 514 297 723 588 720 554 553 336 11783 2638.6600000000 165 11783 25 16 2637.8300000000 2639.6800000000 1.8500000000 574 5451 0.6666666666 3 3 2638.7900000000 100.0000000000 16 100 74.3750000000 False False 56 70 57 75 67 83 72 76 166 78 58 57 86 55 68 66 11784 2677.0700000000 165 11784 19 17 2675.8300000000 2677.6400000000 1.8100000000 586 7375 1.0000000000 2 2 2677.0100000000 104.4402663262 17 100 76.9411764705 False False 105 92 69 98 69 138 54 58 61 55 85 55 98 93 65 57 56 11785 2798.9300000000 165 11785 67 53 2797.6100000000 2799.6400000000 2.0300000000 617 10046 1.0000000000 1 1 2798.9300000000 100.0000000000 53 100 189.5660377358 False False 199 97 228 243 150 191 182 62 200 267 161 185 101 294 74 248 233 114 324 66 129 236 159 162 181 202 226 146 252 148 80 217 295 136 303 212 218 144 150 178 226 273 180 171 315 148 184 175 82 250 343 176 131 11786 957.6300000000 166 11786 13 10 957.0100000000 958.7200000000 1.7100000000 2 8612 1.0000000000 1 1 957.6300000000 100.0000000000 10 100 71.1000000000 False False 56 85 73 73 81 55 82 66 79 61 11787 1016.2800000000 166 11787 54 49 1014.9100000000 1017.9400000000 3.0300000000 24 4351 0.5000000000 1 4 1016.3200000000 321.1484583438 49 100 239.2040816326 False False 213 437 180 266 400 437 222 170 107 144 209 306 288 347 167 367 332 139 64 248 177 387 151 180 278 162 77 205 218 345 215 375 290 117 148 329 356 304 221 234 358 114 130 212 194 300 166 209 226 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 11788 1031.5000000000 166 11788 55 55 1031.3100000000 1032.3900000000 1.0800000000 29 3799 0.8846153846 4 26 1031.5000000000 2452.5553635715 55 100 6901.6000000000 False False 7126 11553 3829 9613 9083 5839 3855 1809 7220 2821 3727 11106 1657 9331 1573 9024 4095 10095 11282 3375 3454 8416 8265 8333 4317 10758 9799 10612 8259 8800 5529 9415 8459 8968 8501 6698 4471 4894 5608 9755 9236 10386 7014 8036 9145 2143 7846 1239 3152 3598 4509 9059 9745 7329 5827 11789 1050.0600000000 166 11789 58 53 1049.5800000000 1050.8900000000 1.3100000000 36 14163 1.0000000000 1 1 1050.0600000000 100.0000000000 53 100 194.8301886792 False False 297 184 128 312 143 171 159 246 71 110 158 119 250 174 275 152 153 70 182 288 276 131 263 320 289 336 294 147 62 316 303 136 163 207 202 172 235 169 276 304 273 149 164 66 125 151 73 55 143 265 274 255 90 11790 1152.9400000000 166 11790 41 31 1152.0300000000 1153.5400000000 1.5100000000 74 8954 1.0000000000 1 2 1152.8600000000 106.3908898696 31 100 93.4516129032 False False 124 146 66 64 77 96 81 105 97 74 74 91 98 67 107 120 207 63 131 123 79 58 107 70 64 126 121 56 58 60 87 11791 1186.1200000000 166 11791 51 44 1185.0100000000 1187.0100000000 2.0000000000 88 12138 1.0000000000 1 1 1186.1200000000 100.0000000000 44 100 158.9772727272 False False 215 98 235 215 85 146 96 153 166 52 158 200 92 72 180 217 220 144 147 226 191 202 183 146 195 220 153 216 83 137 103 181 180 151 161 121 233 125 123 123 147 185 170 149 11792 1191.4800000000 166 11792 13 13 1190.8800000000 1192.3200000000 1.4400000000 89 10819 1.0000000000 1 1 1191.4800000000 100.0000000000 13 100 68.2307692307 False False 60 76 63 59 83 75 55 70 68 52 64 98 64 11793 1206.8900000000 166 11793 40 36 1206.1900000000 1207.5900000000 1.4000000000 95 9502 1.0000000000 1 1 1206.8900000000 100.0000000000 36 100 171.8333333333 False False 141 256 125 166 76 75 278 65 79 374 121 239 255 82 277 341 200 180 195 243 77 93 119 245 120 146 110 210 95 64 205 235 193 245 199 62 11794 1254.6600000000 166 11794 9 9 1254.3800000000 1255.0900000000 0.7100000000 116 8036 1.0000000000 1 1 1254.6600000000 100.0000000000 9 100 65.7777777777 False False 71 80 53 67 58 64 72 63 64 11795 1262.2800000000 166 11795 40 38 1261.6400000000 1262.8600000000 1.2200000000 118 2035 0.2777777777 3 18 1262.2800000000 359.3517357417 38 100 176.6315789473 False False 256 79 96 76 134 357 95 113 153 498 186 91 65 72 354 87 226 57 97 219 88 164 232 302 378 230 70 180 101 324 78 171 111 96 122 198 457 99 11796 1296.4000000000 166 11796 34 31 1296.0000000000 1296.9700000000 0.9700000000 130 2020 5.0000000000 1 1 1296.4000000000 100.0000000000 31 100 411.0000000000 False False 127 142 1409 71 278 894 150 78 160 77 1561 1861 245 343 132 632 155 132 575 177 152 263 520 142 261 139 895 866 120 92 92 11797 1312.5500000000 166 11797 61 46 1311.6800000000 1313.3100000000 1.6300000000 137 13651 1.0000000000 1 1 1312.5500000000 100.0000000000 46 100 85.7608695652 False False 79 123 72 89 78 87 74 69 70 119 106 76 88 91 85 89 100 91 67 108 94 93 99 90 83 85 93 90 67 74 68 72 56 64 81 89 68 101 84 86 127 107 63 107 78 65 11798 1343.2400000000 166 11798 51 40 1342.6500000000 1343.8300000000 1.1800000000 152 12337 1.0000000000 1 1 1343.2400000000 100.0000000000 40 100 126.6500000000 False False 149 223 83 147 108 98 165 59 122 115 106 66 124 143 207 162 227 206 104 118 125 115 92 172 109 130 90 117 78 107 150 99 121 173 106 94 181 128 73 74 11799 1347.2800000000 166 11799 11 11 1346.9900000000 1347.6300000000 0.6400000000 153 10996 1.0000000000 1 1 1347.2800000000 100.0000000000 11 100 64.3636363636 False False 67 62 59 64 65 64 58 55 84 68 62 11800 1350.1100000000 166 11800 19 17 1349.7800000000 1350.5200000000 0.7400000000 154 4220 0.5454545454 4 11 1350.1100000000 150.8971059926 17 100 113.8235294117 False False 81 85 151 72 79 74 225 238 71 101 64 96 103 71 190 153 81 11801 1370.7000000000 166 11801 40 35 1370.0400000000 1371.2000000000 1.1600000000 162 12709 1.0000000000 1 1 1370.7000000000 100.0000000000 35 100 81.8285714285 False False 75 74 72 97 71 57 71 108 111 80 71 78 109 58 77 80 86 82 72 57 79 72 64 81 113 78 87 108 70 110 106 78 100 58 74 11802 1390.0400000000 166 11802 20 14 1389.3400000000 1390.7400000000 1.4000000000 171 5779 1.0000000000 3 3 1390.0400000000 100.0000000000 14 100 67.0000000000 False False 100 60 59 72 76 58 61 65 60 71 77 51 57 71 11803 1462.9300000000 166 11803 49 48 1462.5300000000 1463.3600000000 0.8300000000 206 1007 37.0000000000 1 1 1462.9300000000 100.0000000000 48 100 339.6666666666 False False 174 382 378 261 416 347 358 385 275 393 469 307 330 334 338 652 295 350 497 606 393 731 350 302 272 473 314 266 273 187 314 143 301 287 252 325 274 300 345 536 185 336 301 178 385 261 203 270 11804 1476.4600000000 166 11804 8 8 1476.1800000000 1476.5900000000 0.4100000000 211 622 1.4000000000 1 5 1476.3300000000 134.2756418984 8 100 132.3750000000 False False 172 73 131 209 136 139 88 111 11805 1548.3500000000 166 11805 7 7 1548.2300000000 1548.6900000000 0.4600000000 246 6325 1.0000000000 1 1 1548.3500000000 100.0000000000 7 100 202.0000000000 False False 172 232 155 250 113 280 212 6b320447-9ec0-4050-822b-12c01e28b22e NA A157007 101 True False False 1 11806 1561.6400000000 166 11806 52 49 1561.1600000000 1561.8300000000 0.6700000000 253 7683 0.6666666666 2 3 1561.6400000000 194.1507191684 49 100 526.4489795918 False False 714 1225 1005 581 691 357 572 649 317 168 561 81 368 432 361 107 958 749 654 798 654 150 657 328 743 575 725 352 660 376 906 397 677 78 315 451 595 394 718 115 737 123 746 648 977 536 325 101 389 11807 1611.9500000000 166 11807 37 29 1611.3500000000 1612.8700000000 1.5200000000 276 8972 1.0000000000 2 2 1611.8200000000 157.8452352021 29 100 116.8620689655 False False 143 239 445 63 64 67 73 54 75 91 102 348 67 125 53 104 81 160 91 174 160 63 70 64 96 54 109 103 51 11808 1631.5100000000 166 11808 33 28 1631.0000000000 1631.9400000000 0.9400000000 284 3046 0.2857142857 9 14 1631.5000000000 184.4777852094 28 100 107.9642857142 False False 106 76 75 76 161 85 144 117 93 112 95 109 65 82 69 86 98 67 147 91 108 102 220 219 92 110 88 130 11809 1745.5800000000 166 11809 12 8 1745.0000000000 1745.9700000000 0.9700000000 333 11980 1.0000000000 2 2 1745.5500000000 100.0000000000 8 100 64.6250000000 False False 61 69 59 63 83 77 53 52 11810 1800.8100000000 166 11810 78 44 1799.5700000000 1802.6900000000 3.1200000000 347 13155 1.0000000000 1 1 1800.8100000000 100.0000000000 44 100 119.0454545454 False False 91 101 142 91 55 74 111 361 90 103 107 101 94 370 78 96 87 59 367 76 107 67 84 112 71 95 63 192 152 84 89 82 68 334 76 84 124 113 120 63 77 163 90 74 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 11811 1811.6100000000 166 11811 49 48 1811.2700000000 1812.5800000000 1.3100000000 348 162 0.9237288135 108 118 1811.6000000000 165.1345586170 48 100 1297.1875000000 False False 1234 1266 1280 1164 1277 1126 1303 1207 1449 1499 1199 1127 1241 1294 1783 1290 1259 1236 1255 1275 1635 1181 1472 1270 1203 1179 1199 1251 1097 1223 1173 1252 1586 1345 1162 1221 1354 1267 1673 1264 1469 1170 1280 1225 1289 1478 1486 1097 11812 1815.6300000000 166 11812 31 31 1814.9200000000 1816.7600000000 1.8400000000 348 231 16.0000000000 1 1 1815.6300000000 100.0000000000 31 100 940.6774193548 False False 1077 69 925 858 925 690 967 1022 1116 147 996 1237 1147 1156 1183 1245 1045 890 984 1136 1167 1010 110 1122 978 1042 993 977 954 995 998 11813 1839.6600000000 166 11813 55 44 1839.0500000000 1840.3200000000 1.2700000000 358 1960 3.0000000000 1 1 1839.6600000000 100.0000000000 44 100 121.9090909090 False False 62 130 106 140 146 131 102 102 173 123 145 105 123 123 71 105 161 102 88 123 157 218 91 109 131 143 84 123 116 79 112 144 137 136 104 69 138 80 146 186 123 139 118 120 11814 1848.4400000000 166 11814 30 22 1847.6500000000 1849.0600000000 1.4100000000 362 2150 0.1851851851 38 54 1848.5500000000 170.3164145706 22 100 98.7727272727 False False 68 226 93 59 56 97 69 89 364 96 127 60 78 55 64 71 96 85 116 67 61 76 11815 1857.6700000000 166 11815 30 21 1856.6800000000 1858.1000000000 1.4200000000 365 2281 0.1923076923 19 26 1857.6600000000 149.4176822804 21 100 99.3809523809 False False 93 200 95 73 60 86 75 58 356 69 66 124 75 87 77 81 103 118 71 54 66 11816 1874.8800000000 166 11816 14 13 1874.1800000000 1875.2300000000 1.0500000000 372 734 0.1206896551 52 58 1874.7800000000 137.6678732610 13 100 95.3846153846 False False 88 121 97 51 72 217 138 64 93 101 66 58 74 11817 1900.0000000000 166 11817 63 55 1899.5300000000 1900.6600000000 1.1300000000 382 13871 1.0000000000 1 1 1900.0000000000 100.0000000000 55 100 157.9818181818 False False 156 161 125 182 117 157 146 145 171 171 146 152 101 175 146 125 173 132 169 184 160 182 154 149 178 160 193 175 168 143 177 206 182 165 168 129 196 185 149 134 164 165 195 142 147 131 141 138 176 143 143 152 165 177 123 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 11818 1916.3300000000 166 11818 15 14 1916.0500000000 1916.5700000000 0.5200000000 387 2723 0.2093023255 72 86 1916.2800000000 197.9161634331 14 100 153.1428571428 False False 236 441 120 65 66 207 82 79 78 195 256 79 57 183 11819 1939.9500000000 166 11819 48 48 1939.2400000000 1940.5100000000 1.2700000000 397 1424 25.7500000000 1 4 1939.9600000000 165.6704499023 48 100 766.1041666666 False False 914 1256 626 664 734 753 974 1039 422 270 763 846 1091 615 238 1378 707 1238 1356 1412 282 1279 376 801 1066 1195 537 1235 556 885 629 851 171 479 611 1024 531 1054 221 1108 180 711 825 767 816 499 184 604 11820 1997.4600000000 166 11820 26 22 1996.9200000000 1997.9300000000 1.0100000000 413 459 0.2142857142 25 28 1997.4400000000 136.3048384603 22 100 78.5909090909 False False 109 111 71 63 59 83 124 101 69 97 57 67 92 65 59 77 66 71 57 113 63 55 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 11821 2078.5100000000 166 11821 48 48 2077.6500000000 2079.1700000000 1.5200000000 441 3994 0.8066298342 180 181 2078.5000000000 100.7932711924 48 100 382.8333333333 False False 224 429 200 378 388 390 509 409 370 275 371 412 525 403 317 550 189 511 496 548 303 476 322 432 530 517 315 658 384 261 363 173 246 361 421 441 458 399 252 550 240 414 340 184 383 388 255 416 11822 2136.8400000000 166 11822 60 48 2136.2400000000 2138.0800000000 1.8400000000 457 9022 1.0000000000 1 1 2136.8400000000 100.0000000000 48 100 679.0625000000 False False 742 439 598 704 770 728 758 697 709 654 734 652 768 688 623 570 647 669 655 656 677 590 648 561 735 587 618 619 728 650 709 764 662 651 678 818 653 730 719 665 544 801 666 652 742 816 730 721 11823 2200.0000000000 166 11823 55 55 2199.4800000000 2200.2900000000 0.8100000000 475 10927 1.0000000000 1 2 2200.0000000000 117.1327594032 55 100 350.3818181818 False False 317 413 342 377 339 366 365 242 350 296 326 355 234 391 350 372 351 411 352 375 367 344 359 352 338 375 378 393 353 317 251 388 354 422 388 349 410 354 351 364 360 381 353 384 287 265 269 275 399 379 422 316 382 339 329 11824 2206.9700000000 166 11824 70 54 2206.1500000000 2208.3900000000 2.2400000000 476 6580 0.4000000000 3 5 2206.9600000000 153.3876361717 54 100 247.7592592592 False False 354 109 358 426 88 331 88 93 393 257 94 136 395 93 328 393 109 328 98 91 402 343 123 396 364 370 369 375 63 102 377 420 81 90 353 411 374 380 92 352 399 371 124 82 278 74 100 93 117 76 392 411 365 98 11825 2243.3900000000 166 11825 49 48 2242.6800000000 2244.0900000000 1.4100000000 483 3379 52.0000000000 1 1 2243.3900000000 100.0000000000 48 100 427.1041666666 False False 390 809 526 347 452 452 479 499 411 520 471 326 392 404 502 534 514 432 531 482 518 477 487 384 286 490 400 395 327 389 350 331 429 421 366 434 386 439 426 493 228 280 348 348 426 420 411 339 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 11826 2278.1800000000 166 11826 49 49 2277.7400000000 2278.7600000000 1.0200000000 492 1494 0.8173913043 96 115 2278.2100000000 461.6544624101 49 100 2675.2857142857 False False 2470 2894 2845 2836 2684 2682 2966 2943 2758 2553 3161 2821 2759 2697 2445 3039 2728 2903 3031 2941 2558 2917 2906 3234 2673 2897 2899 3108 2745 2048 2720 2160 2313 2896 2830 3009 2655 2794 2235 3388 1876 80 2742 2813 1997 2824 2639 2291 2686 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 11827 2283.6100000000 166 11827 48 48 2283.2100000000 2284.4200000000 1.2100000000 493 2494 0.6338028169 53 71 2283.7700000000 255.5494467776 48 100 778.6875000000 False False 647 1365 724 712 817 746 948 821 629 738 857 791 925 747 629 1093 865 922 879 1166 665 940 764 1072 644 803 759 920 742 467 768 599 566 716 685 846 810 679 623 1031 388 829 751 487 776 791 591 644 11828 2375.8900000000 166 11828 81 54 2375.1900000000 2376.9600000000 1.7700000000 519 8417 1.0000000000 1 1 2375.8900000000 100.0000000000 54 100 149.7962962962 False False 118 114 158 182 112 201 129 107 161 145 145 59 194 136 240 193 127 194 86 88 143 191 80 203 158 216 277 216 119 132 143 185 128 122 135 199 157 150 104 196 159 213 78 140 175 78 137 136 102 105 204 183 123 113 11829 2616.6300000000 166 11829 47 47 2615.9800000000 2617.0900000000 1.1100000000 569 1188 47.0000000000 1 1 2616.6300000000 100.0000000000 47 100 656.5319148936 False False 630 592 624 624 578 615 570 578 682 712 571 619 632 744 841 631 640 610 597 638 884 621 717 562 595 537 734 608 774 590 748 666 860 783 594 575 730 564 781 573 572 696 633 737 540 752 703 11830 2619.5600000000 166 11830 20 15 2619.0800000000 2620.4700000000 1.3900000000 569 11517 1.0000000000 1 1 2619.5600000000 100.0000000000 15 100 508.2666666666 False False 507 323 515 785 454 544 751 633 312 544 628 431 62 631 504 11831 2621.7000000000 166 11831 16 16 2621.3400000000 2622.5800000000 1.2400000000 569 1144 2.0000000000 1 1 2621.7000000000 100.0000000000 16 100 426.6875000000 False False 311 295 521 477 464 454 468 481 463 385 523 475 521 283 365 341 11832 2799.9600000000 166 11832 56 55 2799.3600000000 2800.5400000000 1.1800000000 617 4145 2.0000000000 1 1 2799.9600000000 100.0000000000 55 100 334.7818181818 False False 398 248 382 356 292 394 248 204 424 325 356 328 194 347 290 306 321 315 469 305 275 372 356 289 437 403 371 380 445 365 247 390 330 336 343 307 322 377 330 254 372 372 350 318 282 405 253 223 358 270 307 470 420 334 248 11833 3200.0000000000 166 11833 63 48 3198.3800000000 3201.1500000000 2.7700000000 712 6662 0.3333333333 1 6 3200.0000000000 131.0787657648 48 100 124.1250000000 False False 92 80 177 112 96 160 185 154 98 70 136 126 139 60 145 141 66 148 169 68 166 144 105 172 204 73 112 158 76 78 119 143 126 221 80 153 220 59 83 188 71 77 82 74 215 166 97 74 11834 1016.3500000000 167 11834 52 47 1014.9800000000 1017.9100000000 2.9300000000 24 4351 0.5000000000 3 4 1016.3200000000 247.2641673275 47 100 188.8936170212 False False 131 315 103 195 296 356 159 137 86 83 179 249 202 248 156 291 255 95 196 130 126 288 161 129 202 103 86 156 200 266 230 305 221 123 103 254 202 194 178 277 70 207 150 263 129 150 243 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 11835 1031.5000000000 167 11835 55 55 1031.1800000000 1032.5000000000 1.3200000000 29 3799 0.8846153846 6 26 1031.5000000000 1859.0147319857 55 100 5226.1090909090 False False 5557 8768 2782 7151 6659 4329 3002 1370 5437 2147 2885 8055 1260 7102 1210 6644 3239 7421 8636 2547 2624 6386 6394 6173 3221 8170 7450 7956 6354 6817 4353 7372 6709 6889 6575 4764 3585 3809 4177 7022 6694 7643 5689 6221 7014 1560 5756 886 2536 2716 3575 6698 7551 5566 4330 467d3257-37e0-4666-b266-cf679bc6ce5a 3-Hydroxypyridine Alcohol (N-heterocycle) M000419 101 C5H5NO InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H 109-00-2 ChEBI:503883 e5053831-f47e-4dfc-8549-b5624e8cbfee Pyridine, 3-hydroxy- (1TMS) A114003 101 C8H13NOSi 41571-88-4 True False False 1 11836 1140.5700000000 167 11836 54 54 1139.7500000000 1141.6500000000 1.9000000000 71 3032 1.0000000000 2 4 1140.5000000000 205.5163334582 54 100 907.5370370370 False False 945 673 1150 1005 967 682 297 896 449 718 1288 309 1245 555 991 987 1105 1226 1069 737 910 846 1074 596 1183 1155 1363 887 883 935 1082 1010 1120 946 997 1032 986 676 1066 1121 1040 844 943 1123 423 828 303 848 938 798 1021 1013 853 870 a1e9a648-09ac-4fc9-a7af-37534d102469 4-Hydroxypyridine Alcohol (N-heterocycle) M000436 101 C5H5NO InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7) 626-64-2 ChEBI:503881 d5ba668f-f28d-4634-ad39-cd92564bfd4a Pyridine, 4-hydroxy- (1TMS) A117003 101 C8H13NOSi True False False 1 11837 1157.8200000000 167 11837 54 54 1157.2500000000 1159.4200000000 2.1700000000 77 7299 1.0000000000 2 3 1157.8200000000 175.3882467956 54 100 534.8703703703 False False 491 771 456 653 632 601 516 115 486 189 302 682 102 684 593 724 653 685 686 224 584 536 597 312 672 737 717 581 522 594 624 555 602 547 579 471 579 382 650 618 648 536 545 664 163 543 152 630 653 328 646 699 440 532 11838 1168.4600000000 167 11838 14 13 1167.9700000000 1169.0800000000 1.1100000000 80 4548 2.0000000000 1 1 1168.4600000000 100.0000000000 13 100 73.6153846153 False False 52 70 55 113 68 59 73 86 75 76 86 77 67 11839 1185.9500000000 167 11839 41 32 1184.4400000000 1186.9600000000 2.5200000000 88 12169 1.0000000000 1 1 1185.9500000000 100.0000000000 32 100 82.1875000000 False False 100 125 96 55 90 57 83 53 70 102 103 81 99 75 100 68 105 74 63 82 66 104 68 80 91 61 71 95 93 68 65 87 11840 1201.7200000000 167 11840 11 9 1201.2900000000 1202.2700000000 0.9800000000 94 13362 1.0000000000 1 1 1201.7200000000 100.0000000000 9 100 63.2222222222 False False 62 56 65 70 53 61 70 64 68 11841 1218.3000000000 167 11841 13 11 1217.4400000000 1218.9900000000 1.5500000000 100 14452 1.0000000000 1 1 1218.3000000000 100.0000000000 11 100 63.8181818181 False False 78 71 51 67 56 55 55 58 58 79 74 730a9101-d5de-4668-97ca-7b6178b84417 Phosphoric acid Acid (Phosphate) M000075 101 no H3O4P InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4) 7664-38-2 ChEBI:26078 C00009 phosphate 87daec85-6f71-4239-8d48-5590da42ce45 Phosphoric acid (3TMS) A129001 101 C9H27O4PSi3 10497-05-9 True False False 1 11842 1262.3100000000 167 11842 53 53 1261.8400000000 1263.0000000000 1.1600000000 118 2040 0.7391304347 19 23 1262.2700000000 166.4285907547 53 100 535.5849056603 False False 175 278 184 974 344 458 291 61 302 79 509 1158 325 381 452 744 1826 677 60 162 402 340 286 1244 334 878 290 384 352 789 346 663 121 852 192 1123 1458 859 324 589 365 1266 358 219 773 69 459 412 234 404 696 1560 305 11843 1296.2900000000 167 11843 25 22 1295.7800000000 1296.9800000000 1.2000000000 130 1989 1.5000000000 2 2 1296.3200000000 100.0000000000 22 100 159.6363636363 False False 59 336 76 228 71 434 558 65 88 56 160 67 61 158 84 105 146 110 69 313 216 52 11844 1322.0800000000 167 11844 55 47 1321.3300000000 1322.5200000000 1.1900000000 142 9765 1.0000000000 1 1 1322.0800000000 100.0000000000 47 100 128.1489361702 False False 79 207 79 141 139 135 104 97 163 158 131 117 161 180 140 130 152 89 68 171 190 149 135 157 99 137 158 128 132 118 87 97 72 150 112 159 97 126 143 108 145 140 55 103 145 110 130 11845 1347.2800000000 167 11845 51 50 1346.8200000000 1347.9000000000 1.0800000000 153 6335 0.7500000000 2 4 1347.2400000000 209.4859189150 50 100 353.7800000000 False False 341 468 202 442 379 312 337 271 69 206 470 423 376 449 427 372 409 87 403 358 348 148 480 454 463 335 368 316 400 428 383 374 327 292 400 196 452 367 460 270 369 374 395 384 431 173 349 477 312 363 11846 1365.1200000000 167 11846 21 19 1364.7700000000 1365.9800000000 1.2100000000 159 12826 1.0000000000 1 1 1365.1200000000 100.0000000000 19 100 66.6315789473 False False 55 74 68 66 75 69 51 77 63 58 63 58 69 83 65 67 67 71 67 11847 1370.7400000000 167 11847 50 48 1370.4100000000 1371.0600000000 0.6500000000 162 5180 2.0000000000 1 1 1370.7400000000 100.0000000000 48 100 253.7708333333 False False 201 349 251 229 273 258 191 193 155 289 353 286 276 257 270 303 266 280 204 165 294 296 279 289 208 259 296 275 238 204 268 198 286 173 259 261 349 216 188 223 252 282 333 76 282 344 224 280 11848 1382.8800000000 167 11848 55 44 1382.0300000000 1383.7000000000 1.6700000000 167 15136 1.0000000000 1 1 1382.8800000000 100.0000000000 44 100 86.3863636363 False False 88 137 62 62 93 67 85 66 62 113 74 72 105 113 75 117 77 67 75 60 95 66 97 85 103 104 95 86 95 96 85 81 51 57 115 117 77 57 98 87 96 83 114 91 11849 1390.1000000000 167 11849 57 48 1389.4500000000 1390.4700000000 1.0200000000 171 5780 0.2500000000 6 8 1390.1300000000 307.3458336767 48 100 163.3958333333 False False 121 303 135 183 212 152 175 137 79 143 244 156 191 153 118 246 151 172 178 98 173 202 213 129 161 159 182 210 169 163 126 134 154 83 166 152 195 120 153 187 123 180 220 92 164 201 131 154 11850 1400.0600000000 167 11850 54 42 1399.4800000000 1400.8600000000 1.3800000000 178 6473 1.0000000000 1 1 1400.0600000000 100.0000000000 42 100 93.2380952380 False False 82 90 67 101 104 100 115 62 62 86 93 95 112 76 89 122 88 100 106 112 107 97 106 78 97 93 98 96 98 72 95 59 58 104 100 68 106 118 102 101 143 58 11851 1438.3100000000 167 11851 56 42 1437.5700000000 1439.0600000000 1.4900000000 195 7805 1.0000000000 1 1 1438.3100000000 100.0000000000 42 100 87.6666666666 False False 55 97 60 67 80 62 144 60 74 142 89 86 59 64 70 104 121 57 75 90 73 61 82 83 78 112 60 56 79 57 95 53 130 95 148 236 82 95 113 80 83 75 11852 1462.9500000000 167 11852 50 47 1462.4500000000 1463.4700000000 1.0200000000 206 1013 2.0000000000 2 3 1462.9600000000 100.2201695751 47 100 142.6595744680 False False 80 158 164 115 158 140 142 185 107 171 199 112 155 147 133 282 108 155 199 256 159 299 142 109 122 194 137 98 111 95 123 114 103 119 146 126 120 140 240 90 153 138 60 136 86 79 100 11853 1476.3600000000 167 11853 10 8 1476.1200000000 1476.7500000000 0.6300000000 211 649 3.0000000000 1 1 1476.3600000000 100.0000000000 8 100 111.5000000000 False False 115 68 115 159 136 95 98 106 11854 1552.6800000000 167 11854 54 48 1552.2300000000 1553.1500000000 0.9200000000 248 3976 1.5000000000 1 4 1552.7400000000 330.2804381903 48 100 188.8541666666 False False 202 417 271 173 207 144 225 205 148 175 217 200 161 160 101 236 373 214 256 225 154 201 172 268 172 211 142 236 145 211 167 227 146 74 139 200 85 194 110 221 99 210 241 158 193 154 84 141 1bd58e58-4f8f-4271-9c7a-93c441b35df2 NA157004 A157004 101 True False False 1 11855 1562.6000000000 167 11855 62 52 1562.1200000000 1563.2600000000 1.1400000000 253 7013 0.5000000000 4 4 1562.8100000000 100.0000000000 52 100 218.3269230769 False False 237 248 261 228 222 200 188 253 200 248 230 116 214 223 240 266 248 69 192 236 207 246 259 204 293 249 173 215 249 187 203 221 209 229 205 210 233 250 203 231 250 262 64 220 230 212 204 210 213 223 280 190 11856 1631.3000000000 167 11856 12 8 1630.9100000000 1631.8800000000 0.9700000000 284 3051 0.3846153846 12 13 1631.4900000000 100.0000000000 8 100 69.5000000000 False False 64 64 57 72 58 78 104 59 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 11857 1644.9100000000 167 11857 48 48 1644.4900000000 1645.1600000000 0.6700000000 289 827 0.7111111111 25 45 1644.8600000000 229.1041171996 48 100 759.3541666666 False False 1016 1269 872 582 826 804 1173 694 457 342 822 808 899 376 204 1073 1184 1121 1088 1503 408 809 483 859 725 1225 464 846 440 902 884 843 336 273 480 866 534 1154 291 1088 158 946 846 860 1344 573 239 460 11858 1665.3400000000 167 11858 16 13 1664.9200000000 1665.6500000000 0.7300000000 296 8470 1.0000000000 1 1 1665.3400000000 100.0000000000 13 100 67.3076923076 False False 90 54 57 56 72 65 76 74 70 53 64 76 68 11859 1765.5200000000 167 11859 21 15 1765.0600000000 1766.1500000000 1.0900000000 339 9746 1.0000000000 2 2 1765.5200000000 100.0000000000 15 100 84.2000000000 False False 73 70 135 76 88 78 89 101 79 62 62 102 58 90 100 11860 1790.2900000000 167 11860 50 40 1789.5200000000 1791.3500000000 1.8300000000 345 11078 1.0000000000 1 1 1790.2900000000 100.0000000000 40 100 96.1750000000 False False 60 68 64 112 77 83 84 99 104 119 91 69 89 107 123 106 81 74 111 112 117 102 83 103 107 117 127 111 120 100 55 122 70 111 86 91 83 100 116 93 11861 1800.2700000000 167 11861 77 55 1799.4500000000 1802.5500000000 3.1000000000 347 12763 1.0000000000 1 1 1800.2700000000 100.0000000000 55 100 161.7454545454 False False 183 128 84 216 87 137 182 124 169 202 122 83 180 177 195 172 232 149 127 161 222 102 179 195 178 99 158 191 126 112 133 198 161 219 203 175 202 121 177 191 180 199 184 149 145 190 133 204 208 169 141 118 182 137 105 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 11862 1811.5600000000 167 11862 48 48 1811.2700000000 1812.5200000000 1.2500000000 348 162 0.9237288135 107 118 1811.6000000000 166.3991427078 48 100 1309.3125000000 False False 1284 1305 1302 1138 1230 1187 1222 1213 1257 1630 1238 1101 1268 1223 1970 1298 1286 1286 1222 1235 1717 1247 1420 1260 1209 1142 1196 1215 1157 1248 1122 1292 1736 1120 1314 1257 1394 1290 1686 1294 1519 1139 1254 1244 1261 1438 1573 1208 11863 1814.0400000000 167 11863 8 7 1813.5100000000 1814.4500000000 0.9400000000 348 15077 1.0000000000 1 1 1814.0400000000 100.0000000000 7 100 615.4285714285 False False 435 1090 174 247 537 891 934 11864 1815.6300000000 167 11864 31 30 1814.7600000000 1816.8200000000 2.0600000000 348 273 3.5000000000 6 6 1815.6400000000 100.0000000000 30 100 1032.5333333333 False False 1036 1246 713 935 152 995 1096 972 817 1083 1140 1153 1330 1288 1267 1288 1019 918 1240 1102 1061 834 1096 979 994 1143 870 1079 1039 1091 11865 1839.7600000000 167 11865 53 44 1838.8700000000 1840.6200000000 1.7500000000 358 6415 1.0000000000 1 1 1839.7600000000 100.0000000000 44 100 114.5227272727 False False 64 227 105 97 110 138 122 93 89 195 116 156 100 127 131 88 92 84 76 92 141 173 88 100 121 137 90 107 105 57 107 132 132 136 82 68 134 84 114 171 100 180 69 109 11866 1874.3200000000 167 11866 73 54 1872.9800000000 1875.1800000000 2.2000000000 372 7918 1.0000000000 1 1 1874.3200000000 100.0000000000 54 100 140.8888888888 False False 133 258 237 71 123 143 133 59 188 114 116 87 83 90 128 115 170 155 115 86 311 228 129 128 127 92 144 177 171 140 136 161 135 212 82 164 113 193 105 123 94 176 143 116 118 160 66 207 122 137 127 171 163 133 11867 1900.0000000000 167 11867 57 55 1899.6600000000 1900.4400000000 0.7800000000 382 9023 1.0000000000 1 1 1900.0000000000 100.0000000000 55 100 309.9818181818 False False 379 338 263 377 311 295 270 225 344 322 292 333 193 351 296 289 342 340 338 304 348 311 332 281 310 300 359 376 370 243 237 408 330 303 301 275 370 340 293 283 330 355 314 308 332 236 271 259 247 302 315 336 342 335 195 11868 1929.8600000000 167 11868 27 22 1929.2100000000 1930.6900000000 1.4800000000 391 10448 1.0000000000 1 1 1929.8600000000 100.0000000000 22 100 67.5000000000 False False 61 82 61 60 69 67 68 70 75 67 76 61 87 51 70 65 67 59 84 56 71 58 11869 1939.9300000000 167 11869 49 48 1939.1000000000 1940.6800000000 1.5800000000 397 1376 6.2352941176 16 17 1939.9200000000 133.6576393940 48 100 743.0416666666 False False 823 1230 628 574 780 668 1023 1083 353 277 848 778 1083 571 215 1293 639 1131 1221 1488 286 1269 418 819 989 1125 478 1296 538 823 571 704 211 542 606 826 519 1119 244 1055 176 696 801 730 822 495 169 633 11870 1997.5100000000 167 11870 55 46 1996.8500000000 1998.2400000000 1.3900000000 413 460 2.0000000000 3 4 1997.4700000000 109.4541141940 46 100 142.8695652173 False False 239 447 345 87 103 104 163 129 61 115 173 124 103 73 128 166 295 127 99 69 131 229 145 200 108 139 131 189 117 156 119 106 125 97 117 79 99 130 107 128 142 233 103 129 79 84 11871 2070.7300000000 167 11871 57 46 2069.8900000000 2071.4300000000 1.5400000000 438 2829 3.5000000000 2 2 2070.7800000000 100.0000000000 46 100 120.6739130434 False False 113 228 123 112 124 63 147 144 85 125 128 95 126 124 90 142 130 133 120 178 88 145 124 166 128 138 137 148 130 97 117 104 102 121 109 90 100 135 78 127 145 112 115 67 79 119 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 11872 2078.5200000000 167 11872 47 47 2077.9700000000 2079.0700000000 1.1000000000 441 3994 0.8066298342 166 181 2078.5000000000 184.5636922541 47 100 704.4468085106 False False 374 857 705 682 686 942 762 661 551 693 694 922 690 534 1012 365 910 874 899 599 873 736 882 849 919 686 1112 715 488 619 327 540 569 739 829 801 741 508 966 460 711 677 363 677 717 405 788 11873 2136.7300000000 167 11873 48 48 2136.0900000000 2137.4700000000 1.3800000000 457 1637 11.0000000000 1 1 2136.7300000000 100.0000000000 48 100 1292.6041666666 False False 1498 860 1393 1353 1255 1226 1106 1355 1275 1209 1423 1448 1175 1383 1492 1055 1055 1383 1129 1064 1304 1185 1385 1383 1349 1360 1088 1147 1413 1266 1377 1499 1260 1392 1379 1563 1374 1368 1433 1103 855 1344 1312 1197 1465 1596 1235 1276 11874 2138.2600000000 167 11874 7 7 2137.8700000000 2138.5500000000 0.6800000000 458 9883 1.0000000000 1 1 2138.2600000000 100.0000000000 7 100 937.2857142857 False False 717 1255 681 927 1263 920 798 11875 2199.7900000000 167 11875 57 55 2199.1100000000 2200.2700000000 1.1600000000 475 10978 1.0000000000 1 1 2199.7900000000 100.0000000000 55 100 290.4909090909 False False 154 442 139 190 436 179 455 260 152 199 447 447 270 195 392 225 208 465 205 489 437 180 215 468 201 153 205 232 160 377 420 205 218 494 435 219 236 144 144 443 171 167 204 458 406 131 340 282 464 462 488 136 186 166 381 11876 2206.6100000000 167 11876 55 55 2206.1600000000 2207.1500000000 0.9900000000 476 6580 0.4000000000 1 5 2206.9600000000 1953.0154626370 55 100 3036.7636363636 False False 4567 1525 4638 4583 1379 4382 1398 1146 4797 3465 1457 1543 1036 4299 1396 4250 4657 1478 3801 1485 1371 4716 4364 1550 4536 4264 4367 4860 4247 1264 1231 4524 4664 1543 1437 4317 4741 4401 4540 1537 4447 5228 4429 1345 1467 3013 1322 1375 1493 1564 1433 4176 4654 3992 1328 11877 2243.1400000000 167 11877 65 48 2242.1400000000 2244.3700000000 2.2300000000 483 3309 2.0000000000 1 1 2243.1400000000 100.0000000000 48 100 147.0625000000 False False 148 223 130 143 166 130 190 144 112 192 143 94 124 147 215 179 205 113 204 187 152 186 205 119 122 150 184 128 120 115 90 124 162 162 144 165 123 161 119 133 87 125 116 108 138 186 163 83 11878 2278.2200000000 167 11878 48 48 2277.5900000000 2278.9700000000 1.3800000000 492 1496 90.0000000000 1 1 2278.2200000000 100.0000000000 48 100 2289.5000000000 False False 2129 2013 2435 2191 2074 2291 2375 2384 2410 2203 2584 2328 2313 2254 2047 2334 2563 2437 2783 2354 2252 2364 2373 2618 2185 2310 2419 2859 2322 1644 2458 2040 1877 2265 2365 2540 2476 2313 2073 2729 1327 2094 2352 1727 2480 2634 1926 2372 11879 2283.7400000000 167 11879 42 42 2283.1200000000 2284.3000000000 1.1800000000 493 5730 1.0000000000 1 1 2283.7400000000 100.0000000000 42 100 154.5238095238 False False 140 59 160 188 196 208 198 142 163 192 160 129 132 147 180 198 183 131 139 143 263 122 86 174 185 186 93 149 142 94 158 200 174 126 219 88 169 74 117 138 197 148 11880 2326.5400000000 167 11880 55 48 2325.3400000000 2327.4500000000 2.1100000000 505 41 13.0000000000 1 1 2326.5400000000 100.0000000000 48 100 319.5625000000 False False 513 359 135 183 410 160 79 1036 627 360 70 249 1102 147 637 73 484 170 161 691 94 146 198 263 305 237 853 207 422 116 420 237 957 162 157 155 159 143 147 119 303 484 165 63 259 739 106 77 11881 2352.1800000000 167 11881 18 16 2351.5200000000 2352.7500000000 1.2300000000 514 3642 0.6000000000 13 20 2352.0800000000 133.1085638235 16 100 87.3125000000 False False 90 197 142 56 62 140 77 62 78 53 80 62 80 56 92 70 11882 2365.4900000000 167 11882 62 55 2364.7600000000 2366.4800000000 1.7200000000 517 9228 1.0000000000 1 1 2365.4900000000 100.0000000000 55 100 309.9636363636 False False 371 190 531 456 181 416 148 105 411 361 166 160 109 488 108 384 375 124 390 139 163 526 440 111 436 464 489 477 419 146 146 512 517 126 184 386 457 439 463 148 474 382 450 178 129 368 170 161 104 125 178 454 565 481 167 11883 2375.8900000000 167 11883 56 55 2375.4000000000 2376.4500000000 1.0500000000 519 10309 1.0000000000 1 1 2375.8900000000 100.0000000000 55 100 757.6545454545 False False 929 614 873 928 679 963 520 425 880 948 688 563 425 971 519 991 899 662 962 660 564 941 888 520 946 887 918 967 907 437 486 1026 948 590 607 817 1015 953 965 632 858 952 913 564 605 760 521 524 678 490 566 897 932 757 541 11884 2527.2700000000 167 11884 36 27 2525.8400000000 2528.1200000000 2.2800000000 551 11680 1.0000000000 1 1 2527.2700000000 100.0000000000 27 100 69.8148148148 False False 69 65 59 68 90 77 56 73 60 83 64 55 81 75 55 75 72 77 74 66 76 74 74 65 66 72 64 11885 2564.4500000000 167 11885 59 55 2563.4800000000 2565.4000000000 1.9200000000 559 13380 1.0000000000 1 1 2564.4500000000 100.0000000000 55 100 254.0545454545 False False 312 256 276 302 249 203 276 162 289 270 245 249 130 271 194 271 276 236 231 254 241 242 211 225 232 246 274 404 281 204 153 265 279 236 272 274 232 242 279 238 295 299 247 319 216 293 206 308 253 260 271 229 309 274 212 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 11886 2616.6100000000 167 11886 47 47 2616.0500000000 2617.0900000000 1.0400000000 569 1103 0.9310344827 73 87 2616.6300000000 392.4648529832 47 100 2910.0212765957 False False 3023 2868 3067 2574 2769 2760 2573 2751 3048 3310 2447 3046 2819 3171 3815 2763 2968 2727 2722 2877 3260 2790 3101 2676 2470 2662 3033 2758 3065 2795 2729 3171 3639 3340 2531 2746 2537 2706 3340 2557 2511 2770 2925 2992 2912 3767 2890 11887 2620.0200000000 167 11887 28 24 2619.0400000000 2620.8100000000 1.7700000000 569 4468 1.0000000000 1 1 2620.0200000000 100.0000000000 24 100 1803.1250000000 False False 576 1290 1140 2131 2638 1954 1923 2235 3332 183 2525 1629 1931 1030 3334 2552 655 567 2583 1144 1385 1575 3498 1465 11888 2621.6300000000 167 11888 17 17 2621.3400000000 2622.4800000000 1.1400000000 569 1110 0.8181818181 30 44 2621.6300000000 314.0739956299 17 100 2380.5294117647 False False 1086 2442 2431 2375 2514 2465 2478 2796 2718 2641 1822 2605 2273 2403 2661 2391 2368 0395cf9d-b000-48f1-b131-2a0fa4bbdfb7 NA A269002 101 True False False 1 11889 2656.4400000000 167 11889 8 8 2656.2700000000 2656.7900000000 0.5200000000 580 3408 0.8064516129 31 31 2657.2200000000 100.0000000000 8 100 62.6250000000 False False 56 54 56 52 72 60 64 87 11890 2657.6800000000 167 11890 8 8 2657.1600000000 2657.7700000000 0.6100000000 580 10954 1.0000000000 1 1 2657.6800000000 100.0000000000 8 100 63.7500000000 False False 67 61 67 71 58 59 59 68 11891 2720.0800000000 167 11891 15 12 2719.4300000000 2720.6400000000 1.2100000000 598 969 0.3333333333 9 9 2720.0600000000 100.2625482702 12 100 68.4166666666 False False 81 61 59 62 56 55 77 99 73 61 74 63 11892 2799.4600000000 167 11892 55 55 2798.9300000000 2800.0000000000 1.0700000000 617 13937 1.0000000000 1 1 2799.4600000000 100.0000000000 55 100 970.6545454545 False False 909 574 1135 1013 976 847 708 330 1210 1267 787 980 489 1477 541 967 1554 712 1744 589 906 1020 1036 1031 1311 1096 1282 1048 1434 725 602 986 1393 939 511 1089 1126 1055 1008 770 1080 1048 1339 825 795 1191 799 423 740 970 467 1424 1403 1019 686 11893 3200.0000000000 167 11893 61 53 3199.1400000000 3200.8300000000 1.6900000000 712 15264 1.0000000000 1 1 3200.0000000000 100.0000000000 53 100 213.4528301886 False False 236 384 233 160 311 120 61 306 322 148 98 73 250 95 204 289 116 275 197 114 315 318 126 346 230 180 289 275 64 132 288 211 133 159 249 208 242 381 148 227 256 417 166 126 281 119 103 121 133 293 325 328 132 11894 3323.4500000000 167 11894 19 16 3322.6800000000 3324.5600000000 1.8800000000 754 2903 0.1025641025 32 39 3323.7000000000 115.3852274210 16 100 77.7500000000 False False 57 80 64 58 102 62 79 67 65 118 71 71 108 99 81 62 11895 988.5800000000 168 11895 56 53 988.1600000000 989.5100000000 1.3500000000 11 7350 1.0000000000 1 2 988.6000000000 118.6178974665 53 100 162.8301886792 False False 105 201 102 195 134 139 114 158 154 158 154 239 127 137 175 198 115 181 228 209 163 158 165 124 211 187 202 159 143 131 173 165 196 159 115 170 122 134 174 190 180 161 217 166 168 241 154 80 169 125 176 204 125 11896 1002.0200000000 168 11896 11 9 1001.7300000000 1002.7100000000 0.9800000000 18 7764 1.0000000000 1 1 1002.0200000000 100.0000000000 9 100 69.1111111111 False False 65 70 58 121 73 53 58 65 59 11897 1007.4400000000 168 11897 58 53 1006.9800000000 1008.8600000000 1.8800000000 20 9249 1.0000000000 1 1 1007.4400000000 100.0000000000 53 100 114.6792452830 False False 138 119 128 107 84 94 109 109 109 101 165 91 89 99 132 70 122 175 161 101 98 142 129 161 100 131 116 140 78 123 124 136 122 98 80 92 123 94 106 117 127 159 136 116 110 97 53 64 135 95 136 163 74 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 11898 1031.4900000000 168 11898 55 55 1031.1400000000 1032.2400000000 1.1000000000 29 3799 0.8846153846 18 26 1031.5000000000 334.3772391337 55 100 936.4909090909 False False 957 1561 545 1325 1195 836 519 257 971 406 507 1475 266 1325 218 1176 551 1373 1446 394 493 1119 1106 1083 563 1442 1291 1475 1051 1188 736 1280 1071 1265 1179 941 677 664 652 1347 1151 1402 1039 1093 1268 312 965 187 429 492 661 1252 1446 1084 800 11899 1038.9300000000 168 11899 54 54 1038.5100000000 1039.7400000000 1.2300000000 31 11701 1.0000000000 1 1 1038.9300000000 100.0000000000 54 100 151.7037037037 False False 142 167 197 146 159 208 154 112 123 151 218 156 108 161 171 144 140 148 147 172 126 144 158 152 149 105 169 109 139 176 123 151 167 134 233 220 138 166 148 143 146 165 146 150 157 168 139 98 113 158 135 164 140 139 11900 1055.3000000000 168 11900 20 16 1054.6200000000 1055.9500000000 1.3300000000 38 13335 1.0000000000 1 1 1055.3000000000 100.0000000000 16 100 77.3750000000 False False 63 106 96 114 63 80 63 68 60 78 54 59 77 63 63 131 11901 1114.0200000000 168 11901 32 25 1113.0500000000 1114.9900000000 1.9400000000 60 14604 1.0000000000 1 1 1114.0200000000 100.0000000000 25 100 76.2000000000 False False 85 57 63 97 71 59 85 71 75 63 99 55 67 93 72 71 66 68 71 70 59 76 97 121 94 11902 1140.4500000000 168 11902 58 52 1139.6700000000 1141.6500000000 1.9800000000 71 3034 0.7500000000 4 4 1140.5200000000 100.0000000000 52 100 139.7884615384 False False 142 120 196 150 151 120 142 57 96 184 73 194 77 170 88 155 191 105 108 133 140 165 86 219 176 169 128 117 138 175 177 155 132 133 147 146 87 164 163 157 126 136 176 65 131 130 179 111 166 195 113 115 11903 1157.8000000000 168 11903 59 48 1157.1800000000 1159.2000000000 2.0200000000 77 6638 1.0000000000 2 2 1157.7600000000 100.0000000000 48 100 93.9791666666 False False 105 138 58 80 92 105 70 73 104 116 79 136 104 113 98 64 99 86 91 54 103 117 117 99 82 98 92 89 84 83 71 72 84 62 104 104 111 92 85 109 88 135 101 58 96 114 90 106 11904 1178.5900000000 168 11904 31 27 1177.7900000000 1179.2400000000 1.4500000000 86 3782 1.5000000000 2 2 1178.5500000000 100.0000000000 27 100 139.7037037037 False False 200 79 77 106 87 172 90 60 114 219 234 166 305 229 149 114 162 200 56 143 85 158 138 153 134 65 77 11905 1187.9500000000 168 11905 57 53 1187.1800000000 1188.9000000000 1.7200000000 89 9221 1.0000000000 1 1 1187.9500000000 100.0000000000 53 100 231.8679245283 False False 195 263 202 253 270 304 199 146 147 313 351 150 280 336 291 270 237 153 335 311 161 126 207 205 196 227 262 215 184 246 177 202 319 197 272 396 191 236 153 241 197 232 173 143 185 181 306 239 407 208 178 162 259 11906 1199.8800000000 168 11906 58 55 1199.5400000000 1200.2200000000 0.6800000000 93 10318 1.0000000000 1 1 1199.8800000000 100.0000000000 55 100 197.4727272727 False False 176 140 114 217 197 136 159 383 163 240 216 230 383 158 180 192 107 219 261 94 263 128 174 190 139 220 158 180 211 245 175 219 162 194 230 162 135 154 199 231 193 182 201 237 182 206 345 422 92 139 160 180 167 182 239 11907 1241.3000000000 168 11907 13 7 1240.7600000000 1241.8300000000 1.0700000000 110 11688 1.0000000000 1 1 1241.3000000000 100.0000000000 7 100 86.4285714285 False False 61 89 140 86 72 66 91 11908 1260.5100000000 168 11908 8 8 1259.9100000000 1260.8700000000 0.9600000000 118 13325 1.0000000000 1 1 1260.5100000000 100.0000000000 8 100 58.6250000000 False False 53 52 59 57 51 61 76 60 11909 1262.0700000000 168 11909 26 24 1261.3400000000 1262.7800000000 1.4400000000 118 2043 2.0000000000 2 2 1262.1100000000 100.0000000000 24 100 118.5000000000 False False 107 67 178 76 110 295 93 66 161 79 88 81 95 145 160 148 59 75 205 70 112 86 227 61 11910 1272.0400000000 168 11910 42 36 1271.4900000000 1272.4800000000 0.9900000000 121 4549 1.0000000000 1 1 1272.0400000000 100.0000000000 36 100 147.5277777777 False False 154 90 79 130 154 210 82 136 104 108 212 226 382 163 288 151 67 104 143 247 77 230 97 228 115 258 72 166 67 172 138 76 75 147 96 67 11911 1296.3900000000 168 11911 41 33 1295.3000000000 1296.8800000000 1.5800000000 130 1988 0.1034482758 33 58 1296.3200000000 974.8635783705 33 100 327.4848484848 False False 162 88 1097 89 260 638 142 88 191 62 1342 1572 191 214 144 428 188 148 67 430 89 145 284 454 135 60 238 108 762 668 134 72 117 11912 1312.4300000000 168 11912 10 10 1312.1100000000 1313.0600000000 0.9500000000 137 9832 1.0000000000 1 1 1312.4300000000 100.0000000000 10 100 61.8000000000 False False 63 53 54 67 55 67 56 84 63 56 11913 1347.1800000000 168 11913 46 38 1346.7100000000 1347.9900000000 1.2800000000 153 11204 1.0000000000 2 2 1347.2200000000 100.0000000000 38 100 82.2368421052 False False 72 110 112 87 65 102 81 66 101 60 86 74 84 96 101 86 81 76 72 65 73 78 74 80 79 69 124 57 100 61 89 73 74 76 69 107 81 84 11914 1364.8200000000 168 11914 9 7 1364.3300000000 1365.2500000000 0.9200000000 159 7213 0.1818181818 10 11 1364.7700000000 100.0000000000 7 100 97.0000000000 False False 83 60 128 162 64 102 80 11915 1370.7900000000 168 11915 47 38 1370.0000000000 1371.1700000000 1.1700000000 162 13545 1.0000000000 1 1 1370.7900000000 100.0000000000 38 100 80.5526315789 False False 95 74 105 68 75 56 69 76 111 91 70 93 75 57 76 106 72 82 54 78 68 86 56 72 99 63 91 88 88 119 76 67 93 100 63 88 76 85 1ab68956-d357-46b0-8e60-25d632c21e64 NA A139007 101 True False False 1 11916 1381.2900000000 168 11916 50 50 1380.8200000000 1381.5500000000 0.7300000000 166 8288 0.4000000000 4 5 1381.2200000000 120.2637921506 50 100 237.6800000000 False False 217 311 149 309 258 225 237 189 128 299 313 255 267 281 254 258 84 245 272 255 112 267 317 316 216 240 212 310 272 229 244 231 201 297 113 230 237 298 243 245 272 190 73 286 288 164 258 285 194 238 11917 1390.1900000000 168 11917 7 7 1390.0000000000 1390.4400000000 0.4400000000 171 5780 0.2500000000 8 8 1390.1300000000 100.0000000000 7 100 60.5714285714 False False 87 63 55 58 53 52 56 f2e03d92-6230-47e2-a63a-820cc374380a NA A145005 101 True False False 1 11918 1442.0600000000 168 11918 55 55 1441.7400000000 1442.3800000000 0.6400000000 196 7221 0.8333333333 3 6 1442.0600000000 215.5653999355 55 100 482.6181818181 False False 521 552 467 547 442 563 589 432 511 380 494 304 431 562 571 546 579 381 239 536 563 492 491 509 550 356 544 471 508 463 517 504 553 406 558 521 606 601 412 411 510 435 561 265 519 477 310 491 566 535 526 457 534 259 416 11919 1447.3900000000 168 11919 17 14 1447.0400000000 1448.2100000000 1.1700000000 198 6790 0.6666666666 3 3 1447.3400000000 100.0000000000 14 100 63.0714285714 False False 76 56 59 56 76 61 76 58 61 59 66 63 57 59 11920 1462.9800000000 168 11920 46 40 1462.5000000000 1463.5200000000 1.0200000000 206 9141 1.0000000000 1 1 1462.9800000000 100.0000000000 40 100 99.4500000000 False False 126 105 79 85 109 87 120 79 101 133 67 102 93 63 202 66 112 155 167 107 186 77 75 91 115 73 62 58 98 93 60 87 75 85 91 150 70 113 104 57 11921 1476.4400000000 168 11921 8 8 1476.1800000000 1476.8200000000 0.6400000000 211 10299 1.0000000000 1 1 1476.4400000000 100.0000000000 8 100 94.2500000000 False False 102 73 115 144 119 74 70 57 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- Alkane M000535 101 n- C15H32 InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3 629-62-9 ChEBI:28897 C08388 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- A150001 101 C15H32 629-62-9 True False False 1 11922 1500.0000000000 168 11922 55 55 1499.7300000000 1500.3000000000 0.5700000000 221 4644 0.9545454545 21 22 1500.0000000000 245.1782160289 55 100 1039.0545454545 False False 1024 1127 1115 1153 1026 1090 1014 775 1102 922 1053 1050 717 1105 862 1167 1104 1007 1238 1033 972 1109 1073 991 1120 1273 1218 1080 1109 903 908 1117 1144 1063 958 1135 1107 1077 1151 878 1162 1031 1062 1035 999 757 936 843 1072 1005 1003 1089 1069 1102 913 11923 1521.9500000000 168 11923 62 44 1521.1200000000 1522.7700000000 1.6500000000 232 13014 1.0000000000 1 1 1521.9500000000 100.0000000000 44 100 110.1590909090 False False 69 122 59 134 76 107 90 100 108 143 112 82 87 127 194 131 62 75 168 61 143 82 107 83 103 87 115 127 164 114 125 70 129 96 152 93 154 131 88 83 135 133 132 94 11924 1527.7600000000 168 11924 51 45 1527.1600000000 1528.3800000000 1.2200000000 234 4191 11.0000000000 1 1 1527.7600000000 100.0000000000 45 100 177.4888888888 False False 82 135 250 181 141 78 128 237 300 129 169 295 418 83 97 145 93 286 226 280 160 155 89 233 128 271 74 202 62 102 234 260 155 220 91 330 220 165 78 55 94 154 201 363 138 11925 1562.9800000000 168 11925 9 9 1562.6500000000 1563.2000000000 0.5500000000 253 4509 1.0000000000 1 1 1562.9800000000 100.0000000000 9 100 61.0000000000 False False 58 67 54 58 56 82 56 59 59 11926 1583.5600000000 168 11926 26 21 1582.7000000000 1584.3900000000 1.6900000000 262 2577 2.0000000000 1 1 1583.5600000000 100.0000000000 21 100 130.9047619047 False False 130 226 71 154 121 63 124 184 216 128 125 126 129 95 115 78 105 225 96 160 78 11927 1612.1400000000 168 11927 47 44 1611.8400000000 1612.6100000000 0.7700000000 276 345 0.2592592592 6 27 1612.3000000000 325.0811777003 44 100 151.0000000000 False False 95 184 114 163 194 154 115 104 176 111 322 114 88 305 77 75 72 199 236 62 115 164 104 95 195 104 84 154 65 487 173 98 144 124 113 89 101 167 285 251 89 247 114 122 11928 1644.8600000000 168 11928 46 41 1644.4500000000 1645.5200000000 1.0700000000 289 844 4.0000000000 1 1 1644.8600000000 100.0000000000 41 100 129.9268292682 False False 144 198 94 68 111 129 185 90 67 134 114 96 54 186 216 183 182 243 104 54 136 103 133 61 157 78 151 151 130 54 62 126 109 182 159 210 148 146 210 94 75 11929 1665.0700000000 168 11929 28 19 1664.1600000000 1665.6500000000 1.4900000000 296 12256 1.0000000000 1 1 1665.0700000000 100.0000000000 19 100 74.1052631578 False False 112 72 65 60 70 65 64 79 63 94 82 80 81 80 73 92 57 63 56 11930 1705.0800000000 168 11930 8 7 1704.7200000000 1705.4200000000 0.7000000000 318 13726 1.0000000000 1 1 1705.0800000000 100.0000000000 7 100 73.5714285714 False False 59 83 60 95 68 83 67 11931 1707.8000000000 168 11931 9 8 1707.2500000000 1707.9800000000 0.7300000000 319 14850 1.0000000000 1 1 1707.8000000000 100.0000000000 8 100 63.8750000000 False False 93 52 59 60 66 58 53 70 11932 1716.0800000000 168 11932 17 13 1715.5700000000 1716.7500000000 1.1800000000 322 5856 1.0000000000 1 1 1716.0800000000 100.0000000000 13 100 72.4615384615 False False 65 93 72 90 59 53 60 77 69 88 72 72 72 11933 1745.4900000000 168 11933 49 43 1744.9300000000 1745.9800000000 1.0500000000 333 7223 1.0000000000 1 1 1745.4900000000 100.0000000000 43 100 100.3023255813 False False 88 115 125 90 124 114 141 75 117 147 104 91 52 67 111 76 203 72 60 96 165 130 74 104 119 86 72 144 80 134 72 78 93 78 71 91 66 87 111 128 92 67 103 11934 1756.6200000000 168 11934 8 7 1756.2200000000 1757.2300000000 1.0100000000 337 8903 1.0000000000 1 1 1756.6200000000 100.0000000000 7 100 58.0000000000 False False 58 54 57 60 62 57 58 11935 1793.7900000000 168 11935 44 31 1792.9400000000 1794.6900000000 1.7500000000 346 10143 1.0000000000 1 1 1793.7900000000 100.0000000000 31 100 77.5483870967 False False 111 68 86 55 123 71 101 75 63 61 72 52 71 64 85 58 54 85 87 65 70 115 93 77 53 101 81 107 87 56 57 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- Alkane M000539 101 n- C18H38 InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 593-45-3 ChEBI:32926 C19641 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- A180008 101 C18H38 593-45-3 True False False 1 11936 1800.0000000000 168 11936 55 55 1799.8800000000 1800.1900000000 0.3100000000 347 5030 1.0000000000 18 23 1800.0000000000 221.7289456232 55 100 2993.3272727272 False False 3140 3386 3057 3144 2787 2885 3136 2143 3230 2661 2885 3086 2013 3203 2761 3201 3176 2912 3257 3286 3010 3229 2958 2953 3217 3188 3295 3437 3185 2689 2629 3309 3292 3043 2829 2964 3289 3155 3274 3042 3030 3239 3186 2922 3124 2407 2546 2214 3119 3111 3006 2875 3168 2906 2444 11937 1811.5800000000 168 11937 44 44 1811.2800000000 1812.0500000000 0.7700000000 348 244 24.7500000000 4 4 1811.6000000000 100.0000000000 44 100 617.0454545454 False False 608 587 591 540 579 568 626 533 734 945 587 579 611 603 601 600 597 558 603 897 571 793 547 569 518 602 559 612 632 567 607 737 559 575 542 588 579 553 622 576 562 731 753 649 11938 1815.7900000000 168 11938 29 29 1814.9200000000 1816.7600000000 1.8400000000 348 13068 1.0000000000 1 1 1815.7900000000 100.0000000000 29 100 460.1034482758 False False 469 426 658 373 332 422 471 406 445 574 530 399 431 603 489 488 454 518 528 469 268 565 471 399 470 403 427 443 412 11939 1839.8500000000 168 11939 47 47 1839.3800000000 1840.3700000000 0.9900000000 358 1914 17.5000000000 2 2 1839.8800000000 100.0000000000 47 100 370.7021276595 False False 261 540 347 266 418 488 387 373 158 311 555 409 465 426 332 392 386 398 417 283 331 421 448 620 333 352 403 387 347 341 381 203 315 326 338 461 442 269 201 399 213 332 510 331 552 269 286 11940 1848.5300000000 168 11940 63 48 1847.6500000000 1849.3300000000 1.6800000000 362 2158 1.2000000000 7 10 1848.4800000000 381.7348179883 48 100 168.6458333333 False False 245 605 208 113 81 105 67 134 82 202 91 64 169 178 141 151 1007 253 79 123 281 96 112 157 88 107 141 213 60 249 86 226 247 84 103 142 93 71 235 121 129 132 92 187 89 149 167 140 11941 1857.6000000000 168 11941 53 47 1856.7700000000 1858.0500000000 1.2800000000 365 2310 3.0000000000 1 1 1857.6000000000 100.0000000000 47 100 189.9148936170 False False 266 612 278 78 90 129 86 155 100 243 137 69 160 197 158 171 969 225 105 170 313 124 153 134 133 82 154 210 253 98 233 292 106 120 147 121 116 269 136 172 172 90 238 131 188 207 136 11942 1866.1700000000 168 11942 21 19 1865.3900000000 1866.7100000000 1.3200000000 370 47 1.0000000000 3 3 1866.2800000000 100.0000000000 19 100 65.3684210526 False False 65 64 62 58 56 85 60 70 70 51 94 55 62 54 57 74 69 84 52 11943 1874.6600000000 168 11943 53 47 1873.9100000000 1875.1700000000 1.2600000000 372 801 4.0000000000 1 1 1874.6600000000 100.0000000000 47 100 153.7021276595 False False 224 424 208 68 80 105 70 146 76 112 87 70 123 128 103 153 774 455 97 83 198 90 127 208 61 88 121 399 221 89 185 191 83 94 106 76 70 154 118 64 152 77 191 102 135 163 75 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane Alkane M000543 101 n- C19H40 InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 ChEBI:32927 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane A190001 101 C19H40 True False False 1 11944 1900.0000000000 168 11944 55 55 1899.8000000000 1900.2200000000 0.4200000000 382 5279 1.0000000000 25 34 1900.0000000000 229.6002976416 55 100 3219.4363636363 False False 3531 3312 3299 3730 2921 3234 2954 2233 3664 2836 2979 3491 2156 3474 2871 3529 3452 3187 3512 3433 3173 3591 3492 3185 3488 3363 3495 3669 3257 2698 2781 3450 3324 3321 3055 3242 3743 3455 3174 3241 3407 3391 3534 3007 3435 2833 2866 2388 3433 3051 3140 3323 3556 3151 2559 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 11945 1916.1900000000 168 11945 21 19 1915.6700000000 1916.8800000000 1.2100000000 387 2723 0.2093023255 46 86 1916.2800000000 377.9842178128 19 100 239.3684210526 False False 477 994 237 145 59 101 64 84 348 57 159 173 140 123 390 446 133 106 312 11946 1929.8400000000 168 11946 17 16 1929.3000000000 1930.3900000000 1.0900000000 391 14888 1.0000000000 1 1 1929.8400000000 100.0000000000 16 100 65.8750000000 False False 89 53 58 70 65 60 68 59 62 84 62 70 61 65 73 55 11947 1939.8900000000 168 11947 49 48 1939.1500000000 1940.6700000000 1.5200000000 397 1458 47.0000000000 1 1 1939.8900000000 100.0000000000 48 100 370.1041666666 False False 394 589 361 333 349 363 507 530 170 128 431 413 516 273 90 644 369 553 574 785 137 589 185 297 479 610 279 632 282 345 312 434 108 266 307 408 302 518 97 506 87 348 386 362 445 245 94 333 11948 1997.4600000000 168 11948 31 27 1996.3500000000 1998.1500000000 1.8000000000 413 459 0.2142857142 23 28 1997.4400000000 135.5327116725 27 100 80.3703703703 False False 105 199 104 67 71 81 51 74 120 70 119 66 85 54 55 71 91 64 62 73 55 61 67 64 59 106 76 11949 2070.8100000000 168 11949 54 48 2070.1300000000 2071.4300000000 1.3000000000 438 2846 48.0000000000 1 1 2070.8100000000 100.0000000000 48 100 169.2708333333 False False 140 308 166 190 183 165 196 165 126 160 166 173 185 188 120 195 186 197 179 199 122 217 180 217 197 171 192 164 187 127 167 148 108 128 159 158 155 152 135 232 102 184 197 144 161 166 109 159 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 11950 2078.4900000000 168 11950 48 47 2077.7200000000 2078.9800000000 1.2600000000 441 3994 0.8066298342 178 181 2078.5000000000 114.7107520624 47 100 427.4468085106 False False 253 524 223 446 426 479 607 515 407 325 406 438 554 456 328 608 222 561 550 603 320 547 434 511 548 531 392 456 311 391 220 343 326 498 515 489 449 276 626 271 451 419 218 421 468 273 455 565ff3af-8afa-4ee9-9fc4-6b119784a5bb Uric acid Purine M000699 101 C5H4N4O3 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 69-93-2 ChEBI:17775 C00366 urate 18c9bf1b-a685-4b88-bab4-8661b23bf501 Uric acid (4TMS) A211006 101 C17H36N4O3Si4 True False False 1 11951 2089.5900000000 168 11951 48 32 2088.0700000000 2090.5400000000 2.4700000000 445 859 0.0952380952 46 63 2089.1400000000 177.1020400029 32 100 85.0937500000 False False 112 211 115 88 87 85 74 65 85 55 101 95 82 208 53 65 64 78 75 72 59 82 77 77 75 71 68 66 95 60 65 58 11952 2130.3900000000 168 11952 10 10 2129.9300000000 2131.0700000000 1.1400000000 456 11606 1.0000000000 1 1 2130.3900000000 100.0000000000 10 100 62.1000000000 False False 57 58 73 64 56 56 60 58 66 73 11953 2136.7700000000 168 11953 48 48 2136.1800000000 2137.2900000000 1.1100000000 457 1667 18.0000000000 2 2 2136.8100000000 100.0000000000 48 100 2124.6458333333 False False 2286 1378 2237 2417 2277 2258 2120 2287 2039 2233 2352 2246 1971 2248 2152 1920 2043 2090 2157 1850 2330 1941 2183 2194 2071 1928 1951 2108 2090 2076 2207 2499 2036 2250 2129 2170 2534 1923 2158 2035 1474 2169 2093 2194 2212 2268 2155 2044 11954 2138.2300000000 168 11954 8 8 2138.0300000000 2138.5500000000 0.5200000000 458 12144 1.0000000000 2 2 2138.2200000000 100.0000000000 8 100 1696.6250000000 False False 1451 1824 1935 1347 1541 1914 1878 1683 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 11955 2200.0000000000 168 11955 55 55 2199.7800000000 2200.3600000000 0.5800000000 475 2785 0.9333333333 27 45 2200.0000000000 580.1264081649 55 100 3284.8000000000 False False 3444 2968 3319 3768 3246 3555 3249 2113 3526 2639 3039 3335 1865 3928 2939 3755 3615 3285 3362 3317 3282 3338 3459 3446 3662 3602 3724 3627 3482 2908 2905 3884 3598 3330 3109 3548 3790 3643 3497 3110 3647 3594 3501 2998 3102 2489 2678 2331 3299 3357 3272 3063 3577 3453 3092 11956 2207.1400000000 168 11956 38 36 2206.7000000000 2208.0400000000 1.3400000000 476 6580 0.4000000000 2 5 2206.9600000000 131.9686132466 36 100 293.0000000000 False False 317 362 372 380 68 384 227 374 337 370 70 302 358 383 392 356 374 360 344 348 404 383 390 352 68 372 360 363 64 231 87 64 71 356 416 89 11957 2242.4600000000 168 11957 22 19 2241.3500000000 2242.9800000000 1.6300000000 483 8142 1.0000000000 1 1 2242.4600000000 100.0000000000 19 100 65.7368421052 False False 65 60 74 60 63 89 53 59 73 69 64 65 64 66 67 65 58 67 68 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 11958 2278.2300000000 168 11958 49 49 2277.5600000000 2278.6800000000 1.1200000000 492 1494 0.8173913043 43 115 2278.2100000000 1374.2580246930 49 100 8073.8163265306 False False 7183 7787 8102 8324 8062 8096 9039 9002 8014 8207 9543 8300 8492 8078 7674 8393 8527 9228 9209 9352 7520 9083 8833 9452 7676 9580 8560 8897 8735 6208 8739 6823 6916 8648 8075 8995 8740 8140 7263 8667 5368 74 8739 8586 5936 8610 8507 7353 8282 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 11959 2283.8400000000 168 11959 46 46 2283.1200000000 2284.2300000000 1.1100000000 493 2494 0.6338028169 62 71 2283.7700000000 178.6685113565 46 100 533.7608695652 False False 503 526 425 531 561 691 563 458 433 597 525 613 478 410 575 682 631 795 489 663 566 759 469 597 561 606 530 318 599 445 454 490 481 533 553 505 448 723 321 489 593 393 606 606 390 369 11960 2326.3500000000 168 11960 18 17 2325.9200000000 2327.1800000000 1.2600000000 505 12 0.5625000000 10 16 2326.5000000000 135.6675716843 17 100 113.4117647058 False False 76 73 64 180 118 76 199 118 73 121 68 135 106 78 203 70 170 11961 2365.7100000000 168 11961 21 17 2364.5900000000 2366.3600000000 1.7700000000 517 15006 1.0000000000 1 1 2365.7100000000 100.0000000000 17 100 78.2941176470 False False 78 80 68 64 95 62 75 92 101 76 83 95 89 68 62 87 56 11962 2375.9600000000 168 11962 76 49 2374.8800000000 2377.2500000000 2.3700000000 519 5590 1.0000000000 1 1 2375.9600000000 100.0000000000 49 100 113.1224489795 False False 110 88 103 112 111 111 96 64 133 129 98 97 147 77 151 156 82 143 118 163 56 133 139 102 158 135 84 89 124 99 70 97 158 175 151 80 123 127 153 102 98 100 94 83 70 148 123 113 70 11963 2616.6300000000 168 11963 47 47 2616.0500000000 2617.0300000000 0.9800000000 569 1159 13.1666666666 6 6 2616.6300000000 100.0000000000 47 100 883.1702127659 False False 921 802 838 755 867 769 782 808 1008 1074 765 1133 851 909 1130 774 868 812 799 831 1212 859 1036 764 793 783 913 872 1010 846 829 895 1148 986 765 795 712 809 992 790 777 700 859 1020 1004 972 872 11964 2619.5800000000 168 11964 14 13 2619.0800000000 2620.2700000000 1.1900000000 569 8682 1.0000000000 1 1 2619.5800000000 100.0000000000 13 100 675.5384615384 False False 434 152 803 989 954 1095 480 356 911 778 698 663 469 11965 2621.6100000000 168 11965 17 17 2621.3400000000 2622.4800000000 1.1400000000 569 1279 3.0000000000 1 1 2621.6100000000 100.0000000000 17 100 586.6470588235 False False 359 502 630 458 658 714 658 761 770 528 268 767 526 705 514 673 482 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- Alkane M000563 101 n- C28H58 InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 630-02-4 ChEBI:32943 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- A280001 101 C28H58 630-02-4 True False False 1 11966 2799.9100000000 168 11966 55 55 2799.4600000000 2800.3200000000 0.8600000000 617 4134 0.8214285714 25 28 2800.0000000000 123.8241593672 55 100 1260.1454545454 False False 1482 1218 1467 1315 1035 1487 1028 705 1466 1276 1354 1090 762 1301 1045 1379 1498 1289 1635 1087 1159 1391 1167 1198 1471 1509 1096 1393 1633 1275 935 1459 1337 1316 1180 1165 1556 1338 1446 1073 1466 1368 1474 1138 934 1581 1016 818 1028 1161 968 1481 1533 1305 1021 11967 3200.0000000000 168 11967 58 55 3199.3500000000 3200.7300000000 1.3800000000 712 5152 6.0000000000 1 1 3200.0000000000 100.0000000000 55 100 343.5818181818 False False 315 214 523 350 232 473 203 127 522 590 240 194 139 397 167 352 397 206 494 288 187 459 493 229 544 394 354 385 518 151 203 437 442 178 235 430 440 506 683 140 439 355 658 257 184 468 149 156 190 192 167 644 496 470 241 11968 3599.5800000000 168 11968 10 8 3599.0600000000 3599.7900000000 0.7300000000 805 12938 1.0000000000 1 1 3599.5800000000 100.0000000000 8 100 71.2500000000 False False 65 56 65 62 89 74 88 71 11969 964.7400000000 169 11969 9 8 964.5000000000 965.3100000000 0.8100000000 7 14279 1.0000000000 1 1 964.7400000000 100.0000000000 8 100 75.3750000000 False False 62 91 66 71 73 51 73 116 11970 1001.3300000000 169 11970 19 15 1000.8100000000 1001.9000000000 1.0900000000 17 4759 1.0000000000 1 1 1001.3300000000 100.0000000000 15 100 76.1333333333 False False 71 64 130 66 51 56 64 66 89 75 63 68 89 69 121 11971 1013.5400000000 169 11971 48 36 1012.8200000000 1014.5000000000 1.6800000000 23 6546 1.0000000000 1 1 1013.5400000000 100.0000000000 36 100 74.1388888888 False False 64 74 65 89 94 78 74 57 58 68 76 56 83 71 67 101 65 64 62 82 77 70 104 54 67 76 73 61 91 82 68 60 87 64 60 127 11972 1020.9000000000 169 11972 63 53 1020.3400000000 1021.4900000000 1.1500000000 26 8209 1.0000000000 1 1 1020.9000000000 100.0000000000 53 100 97.9811320754 False False 114 117 102 102 135 90 82 77 92 120 116 72 112 118 108 109 94 84 95 89 98 89 79 99 78 92 91 89 108 89 107 111 98 129 135 103 120 67 111 147 68 98 117 73 103 77 75 77 99 95 79 72 92 11973 1031.4400000000 169 11973 57 54 1030.8500000000 1032.4000000000 1.5500000000 29 3806 10.0000000000 1 1 1031.4400000000 100.0000000000 54 100 228.7592592592 False False 252 377 122 317 305 162 149 67 265 103 117 319 60 290 58 296 169 338 304 100 75 284 293 262 149 343 323 360 276 266 158 305 256 307 297 189 193 152 168 310 295 316 225 256 306 58 253 110 118 184 328 347 230 191 11974 1132.7800000000 169 11974 54 54 1132.0300000000 1133.8500000000 1.8200000000 70 12343 1.0000000000 1 1 1132.7800000000 100.0000000000 54 100 400.7037037037 False False 283 248 410 380 371 348 671 372 441 404 332 676 459 296 459 263 282 442 235 375 382 352 316 386 482 287 467 384 263 454 447 332 274 354 418 417 345 430 299 404 484 366 464 239 477 870 829 313 391 212 424 352 454 523 11975 1140.1400000000 169 11975 10 10 1139.8700000000 1140.3700000000 0.5000000000 71 12039 1.0000000000 2 2 1140.2700000000 100.0000000000 10 100 65.7000000000 False False 56 56 86 62 61 84 65 67 65 55 11976 1177.5900000000 169 11976 52 50 1176.9300000000 1178.6900000000 1.7600000000 85 14975 1.0000000000 1 1 1177.5900000000 100.0000000000 50 100 297.3200000000 False False 410 324 310 255 193 255 147 373 64 274 290 168 348 68 376 198 281 266 186 549 421 286 438 310 385 356 346 296 334 337 458 361 392 214 596 162 276 323 299 344 266 457 75 355 278 266 205 206 118 371 11977 1190.2000000000 169 11977 15 11 1189.6700000000 1190.8600000000 1.1900000000 89 5510 1.0000000000 1 1 1190.2000000000 100.0000000000 11 100 85.8181818181 False False 109 85 72 66 73 79 126 68 79 119 68 11978 1205.3600000000 169 11978 48 44 1204.5700000000 1206.0300000000 1.4600000000 95 7342 1.0000000000 1 1 1205.3600000000 100.0000000000 44 100 160.0227272727 False False 154 172 161 276 111 72 164 186 204 107 232 173 183 101 224 126 93 185 69 159 151 172 57 188 118 136 131 209 206 74 159 93 193 163 112 104 196 225 243 369 257 106 83 144 11979 1229.6500000000 169 11979 55 55 1229.0500000000 1230.4600000000 1.4100000000 105 8609 1.0000000000 1 1 1229.6500000000 100.0000000000 55 100 702.6727272727 False False 658 525 496 748 685 631 567 1416 685 467 784 722 1326 699 435 681 566 630 607 495 563 667 696 610 536 818 741 712 604 927 789 703 717 561 715 634 701 789 539 676 704 698 545 835 565 373 1590 1537 366 479 471 549 675 688 1051 11980 1232.8200000000 169 11980 54 54 1232.1300000000 1233.4100000000 1.2800000000 107 10203 1.0000000000 1 1 1232.8200000000 100.0000000000 54 100 295.3148148148 False False 301 244 338 391 240 214 225 272 243 440 345 101 354 275 266 63 259 283 256 314 245 305 364 328 378 329 326 364 259 298 297 273 395 352 304 361 247 354 270 282 309 318 328 377 251 146 304 319 174 462 290 292 348 274 11981 1241.4200000000 169 11981 12 11 1240.9100000000 1242.0000000000 1.0900000000 110 3525 0.2000000000 9 15 1241.5500000000 131.7496440597 11 100 175.7272727272 False False 153 175 157 314 208 67 88 116 214 197 244 11982 1248.0600000000 169 11982 42 38 1247.4000000000 1248.7300000000 1.3300000000 113 11637 1.0000000000 1 1 1248.0600000000 100.0000000000 38 100 183.4736842105 False False 195 75 271 279 98 257 329 90 164 117 209 348 98 63 287 134 51 259 198 219 121 127 195 186 362 62 106 99 59 258 217 156 257 257 83 147 264 275 11983 1262.3200000000 169 11983 22 18 1261.5600000000 1262.8300000000 1.2700000000 118 2047 0.5000000000 4 4 1262.3600000000 108.2529423484 18 100 114.9444444444 False False 100 67 168 60 101 238 70 144 104 70 74 102 118 119 163 85 64 222 11984 1296.2900000000 169 11984 23 19 1295.6200000000 1296.7500000000 1.1300000000 130 1988 0.1034482758 51 58 1296.3200000000 397.4243678786 19 100 192.9473684210 False False 56 361 89 265 527 565 67 138 167 53 192 74 107 162 108 68 327 287 53 11985 1300.4500000000 169 11985 53 41 1299.8600000000 1301.1800000000 1.3200000000 132 4278 1.0000000000 1 1 1300.4500000000 100.0000000000 41 100 88.8536585365 False False 55 136 92 80 56 97 112 88 57 72 72 109 137 78 83 72 83 88 83 94 91 82 119 74 102 91 75 89 62 62 118 78 88 114 120 128 103 94 70 61 78 11986 1305.7200000000 169 11986 9 8 1305.5300000000 1306.4000000000 0.8700000000 134 6704 1.0000000000 1 1 1305.7200000000 100.0000000000 8 100 63.7500000000 False False 67 63 69 58 51 59 85 58 11987 1345.4200000000 169 11987 34 25 1344.9400000000 1346.2900000000 1.3500000000 153 6726 1.0000000000 2 2 1345.2600000000 100.0000000000 25 100 70.4000000000 False False 56 77 74 73 62 56 64 68 55 93 74 90 76 63 73 68 93 73 67 66 67 97 59 53 63 11988 1381.1400000000 169 11988 8 8 1380.5900000000 1381.4200000000 0.8300000000 166 9476 1.0000000000 1 1 1381.1400000000 100.0000000000 8 100 62.0000000000 False False 60 62 56 58 61 61 76 62 11989 1410.1500000000 169 11989 7 7 1409.8900000000 1410.5000000000 0.6100000000 181 12274 1.0000000000 1 1 1410.1500000000 100.0000000000 7 100 60.4285714285 False False 63 54 57 70 69 54 56 11990 1418.4400000000 169 11990 73 47 1417.8600000000 1419.2100000000 1.3500000000 187 13612 1.0000000000 1 1 1418.4400000000 100.0000000000 47 100 81.3191489361 False False 68 88 68 109 82 99 76 68 94 55 86 78 84 89 78 90 93 71 96 75 58 57 81 80 71 94 78 84 77 58 79 87 89 89 78 74 79 87 75 74 101 92 89 87 99 82 76 11991 1428.3900000000 169 11991 57 45 1427.5800000000 1429.1300000000 1.5500000000 192 14909 1.0000000000 1 1 1428.3900000000 100.0000000000 45 100 86.6000000000 False False 97 69 91 100 88 115 76 90 100 83 78 105 75 121 69 58 107 97 83 99 97 75 75 91 85 97 104 80 77 70 85 80 91 105 62 81 53 69 96 93 96 78 90 74 92 11992 1442.2000000000 169 11992 61 55 1441.4900000000 1442.5000000000 1.0100000000 196 5667 1.0000000000 2 2 1442.2100000000 100.0000000000 55 100 147.0727272727 False False 154 152 144 140 157 139 149 132 167 132 151 99 140 147 167 140 202 129 86 183 180 163 168 155 194 124 183 148 173 125 143 167 158 101 224 155 164 161 163 100 127 119 160 82 153 169 121 124 174 167 145 157 135 85 112 11993 1447.2400000000 169 11993 56 48 1446.8000000000 1447.7900000000 0.9900000000 198 6833 3.0000000000 1 1 1447.2400000000 100.0000000000 48 100 146.1041666666 False False 83 172 67 152 151 169 156 125 152 221 149 172 122 157 202 127 118 129 136 192 222 148 179 146 134 135 132 146 134 88 155 69 196 168 164 138 152 99 198 148 151 136 135 77 157 139 178 137 11994 1455.3800000000 169 11994 58 55 1454.9700000000 1455.6100000000 0.6400000000 202 4799 2.0000000000 1 3 1455.3800000000 102.2578288323 55 100 181.6909090909 False False 197 243 308 173 194 206 233 165 204 117 197 87 181 147 204 186 230 149 97 173 224 215 179 203 193 87 210 186 193 172 221 203 194 146 129 192 222 250 175 105 206 188 196 65 198 147 116 230 200 211 224 191 189 75 167 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 11995 1462.9800000000 169 11995 48 48 1462.6400000000 1463.4100000000 0.7700000000 206 1008 0.8933333333 62 75 1462.9400000000 315.8907467999 48 100 874.8541666666 False False 588 1080 917 673 1002 911 984 1014 704 1134 1084 782 807 730 870 1653 717 965 1147 1538 962 1523 836 723 724 1137 838 660 693 597 746 415 755 671 684 840 758 804 861 1340 611 844 1050 481 1125 640 620 755 11996 1476.1700000000 169 11996 16 16 1475.5100000000 1476.4900000000 0.9800000000 211 616 0.5000000000 18 26 1475.9700000000 165.0091268489 16 100 116.3750000000 False False 57 207 76 69 200 208 55 67 61 197 67 68 174 137 62 157 11997 1485.6900000000 169 11997 8 8 1485.5300000000 1485.8000000000 0.2700000000 215 12818 1.0000000000 1 1 1485.6900000000 100.0000000000 8 100 63.5000000000 False False 62 72 60 55 72 67 59 61 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- Alkane M000535 101 n- C15H32 InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3 629-62-9 ChEBI:28897 C08388 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- A150001 101 C15H32 629-62-9 True False False 1 11998 1500.0000000000 169 11998 55 55 1499.8900000000 1500.1800000000 0.2900000000 221 4644 0.9545454545 18 22 1500.0000000000 482.4706151575 55 100 2045.6909090909 False False 2090 2026 2228 2182 2042 2130 1899 1376 2087 1719 1817 2185 1376 2066 1757 2371 2189 1901 2612 2051 2077 2168 2040 1983 2175 2410 2296 2273 2327 1791 1828 2287 2245 1957 1860 2132 2145 2305 2201 1819 1933 2266 2091 2133 2080 1599 1940 1666 2020 2093 1985 2223 2124 2148 1789 11999 1527.5200000000 169 11999 48 33 1526.4300000000 1528.3100000000 1.8800000000 234 4169 2.0000000000 1 1 1527.5200000000 100.0000000000 33 100 110.4545454545 False False 56 102 87 90 77 127 156 71 56 141 224 85 74 138 133 144 90 145 82 137 92 109 152 124 95 80 165 103 84 64 105 198 59 12000 1552.7300000000 169 12000 53 48 1552.3500000000 1553.1700000000 0.8200000000 248 3976 1.5000000000 2 4 1552.7400000000 310.0560607826 48 100 177.7083333333 False False 208 428 245 156 183 132 216 203 145 143 179 187 152 149 98 209 336 210 224 216 134 216 148 217 153 180 141 206 129 200 166 194 119 95 117 212 123 153 113 246 90 205 230 200 184 120 89 131 12001 1562.9600000000 169 12001 65 45 1562.0700000000 1563.9400000000 1.8700000000 253 6588 1.0000000000 1 1 1562.9600000000 100.0000000000 45 100 90.2222222222 False False 115 81 77 72 103 84 78 72 95 116 105 85 118 112 64 91 84 93 115 87 113 106 56 126 87 69 82 80 83 92 70 96 76 102 97 103 105 79 86 105 73 59 90 98 80 12002 1570.4000000000 169 12002 48 48 1569.9900000000 1570.7800000000 0.7900000000 256 8089 1.0000000000 1 1 1570.4000000000 100.0000000000 48 100 538.9583333333 False False 254 733 475 416 276 640 745 753 286 327 344 513 768 293 508 1221 435 1543 999 656 506 1156 296 243 505 767 229 1459 378 486 362 402 411 519 599 611 345 475 432 663 168 528 604 171 343 364 414 249 12003 1583.3900000000 169 12003 29 21 1582.7000000000 1584.1800000000 1.4800000000 262 2565 1.3333333333 3 3 1583.4700000000 100.0000000000 21 100 115.3809523809 False False 94 166 61 112 135 123 114 191 151 93 123 135 114 56 140 97 58 156 86 139 79 12004 1599.4100000000 169 12004 64 46 1598.5800000000 1600.2200000000 1.6400000000 272 3916 3.0000000000 1 1 1599.4100000000 100.0000000000 46 100 103.4782608695 False False 66 130 143 119 103 134 77 66 133 108 65 103 166 95 98 100 75 85 114 102 126 118 105 61 93 59 149 80 105 80 88 101 153 96 139 77 156 115 84 130 79 66 109 101 146 62 12005 1612.2600000000 169 12005 34 28 1611.1800000000 1612.8400000000 1.6600000000 276 345 0.2592592592 19 27 1612.3000000000 176.7526969544 28 100 99.2142857142 False False 61 89 96 97 79 69 78 151 63 178 99 139 70 89 54 103 80 253 81 59 85 65 75 96 142 126 127 74 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 12006 1644.8500000000 169 12006 49 47 1644.4400000000 1645.2500000000 0.8100000000 289 827 0.7111111111 42 45 1644.8600000000 108.7546373375 47 100 368.4468085106 False False 481 581 350 266 366 419 537 351 227 169 427 357 428 198 111 473 533 555 570 708 165 401 206 410 294 546 189 407 228 455 447 411 163 116 240 468 270 583 145 489 506 384 430 647 266 112 232 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 12007 1664.9900000000 169 12007 49 48 1664.3700000000 1665.3500000000 0.9800000000 296 2415 0.8000000000 39 60 1665.0100000000 379.9534653485 48 100 988.1875000000 False False 266 515 2074 1114 766 1328 810 771 810 965 1150 824 1498 1023 1252 1374 482 607 542 948 1400 619 1723 1720 843 784 1338 412 472 311 1671 270 2042 1308 881 932 1053 835 815 765 991 1483 1179 124 931 1618 1200 594 12008 1698.9600000000 169 12008 46 33 1698.3200000000 1699.8600000000 1.5400000000 315 3187 0.1739130434 9 23 1698.6900000000 180.3869627310 33 100 96.0303030303 False False 149 228 147 86 82 74 75 100 66 107 173 85 98 83 75 83 61 76 64 74 78 161 77 98 67 87 94 68 79 98 83 103 90 12009 1707.8000000000 169 12009 53 53 1707.3900000000 1708.0800000000 0.6900000000 319 3497 44.0000000000 1 1 1707.8000000000 100.0000000000 53 100 287.2452830188 False False 247 369 293 298 284 275 274 167 335 196 264 314 140 293 345 271 312 301 331 206 288 330 245 178 313 323 326 348 283 303 315 321 255 323 308 322 290 260 286 308 325 314 299 269 199 264 329 334 292 283 287 305 284 12010 1719.7500000000 169 12010 25 18 1719.0600000000 1720.6800000000 1.6200000000 324 10093 1.0000000000 1 1 1719.7500000000 100.0000000000 18 100 68.7222222222 False False 103 67 56 59 57 63 93 74 62 56 66 67 74 63 103 54 60 60 12011 1729.5700000000 169 12011 57 46 1728.9000000000 1730.0900000000 1.1900000000 328 11423 1.0000000000 1 1 1729.5700000000 100.0000000000 46 100 104.1956521739 False False 89 197 97 108 101 129 72 109 84 89 125 111 115 109 75 129 130 148 129 83 105 111 136 108 117 90 144 112 80 102 118 73 75 85 76 105 72 152 67 89 108 79 92 99 75 94 12012 1737.3900000000 169 12012 28 26 1736.5300000000 1738.1900000000 1.6600000000 331 12796 1.0000000000 1 1 1737.3900000000 100.0000000000 26 100 73.8076923076 False False 56 113 103 86 81 100 67 98 76 78 79 66 64 64 67 58 82 53 71 64 58 62 75 61 70 67 12013 1742.5300000000 169 12013 21 19 1742.2700000000 1742.8100000000 0.5400000000 332 12872 1.0000000000 1 1 1742.5300000000 100.0000000000 19 100 86.8947368421 False False 120 201 118 66 76 171 57 74 63 79 64 51 76 119 81 63 56 59 57 12014 1752.8500000000 169 12014 49 48 1752.3900000000 1753.1500000000 0.7600000000 335 4580 4.0000000000 1 1 1752.8500000000 100.0000000000 48 100 463.5208333333 False False 854 1410 705 359 412 395 461 483 386 347 478 432 412 374 339 422 1020 424 438 558 430 414 386 500 351 422 392 453 331 626 354 807 395 299 341 383 315 354 387 443 301 422 396 680 375 355 303 325 12015 1756.7300000000 169 12015 33 31 1756.3500000000 1757.0200000000 0.6700000000 337 3809 1.0000000000 1 1 1756.7300000000 100.0000000000 31 100 132.4193548387 False False 217 119 132 94 73 138 173 146 161 161 110 198 182 129 118 133 111 114 79 208 123 97 245 101 138 155 102 76 97 121 54 12016 1772.2900000000 169 12016 19 18 1771.4500000000 1772.8300000000 1.3800000000 340 6419 1.0000000000 1 1 1772.2900000000 100.0000000000 18 100 68.4444444444 False False 112 58 61 61 59 81 74 55 93 76 63 73 59 57 60 59 63 68 12017 1790.1000000000 169 12017 36 25 1789.0400000000 1790.9900000000 1.9500000000 345 8049 1.0000000000 1 1 1790.1000000000 100.0000000000 25 100 72.4400000000 False False 69 72 57 66 65 77 66 72 65 68 59 60 74 68 69 94 64 60 66 65 66 75 174 74 66 12018 1800.1300000000 169 12018 55 55 1799.8200000000 1800.8700000000 1.0500000000 347 5029 1.1666666666 2 6 1800.0400000000 794.6447530149 55 100 3570.5818181818 False False 4032 3467 1783 4378 2604 3104 3971 3198 4014 3816 2500 2945 3029 3713 3974 4178 4479 3335 2993 4006 4399 2545 3780 3898 4014 2383 3983 3739 3128 3484 2828 3738 4105 3916 3784 3888 4837 3255 3809 3648 4041 4217 4197 2618 3770 3795 2889 3380 4182 3631 3416 3677 3366 3730 2793 12019 1803.3500000000 169 12019 38 38 1802.5500000000 1803.9500000000 1.4000000000 347 10888 1.0000000000 1 1 1803.3500000000 100.0000000000 38 100 693.2631578947 False False 190 1977 8322 267 752 535 453 396 761 467 120 625 1394 182 330 524 2261 801 254 651 181 513 392 359 217 189 155 184 221 191 99 339 154 524 504 222 359 279 12020 1811.5600000000 169 12020 41 41 1811.2800000000 1811.9000000000 0.6200000000 348 219 49.0000000000 1 1 1811.5600000000 100.0000000000 41 100 4726.0000000000 False False 4747 4886 4959 4339 4665 4288 4630 4765 5442 4685 4313 4674 4799 4868 4833 4869 4845 4921 4846 5243 4757 4564 4454 4869 4715 4672 4748 4288 4731 4619 4586 4689 4617 4809 4738 4475 4756 4750 4718 5072 4522 12021 1812.3700000000 169 12021 7 7 1812.2600000000 1812.4900000000 0.2300000000 348 307 76.0000000000 1 1 1812.3700000000 100.0000000000 7 100 6370.8571428571 False False 6323 7193 6631 6526 6340 5920 5663 12022 1815.5700000000 169 12022 35 35 1814.1800000000 1816.2600000000 2.0800000000 348 163 0.8461538461 29 39 1815.5500000000 461.5095700303 35 100 3533.8857142857 False False 4116 322 4475 3524 3462 3400 4172 4656 4215 3370 4294 2079 4807 4500 4623 3943 3751 4265 4688 1803 4210 3310 4127 1709 1349 3941 1751 4158 4476 3656 3918 4249 4083 2790 1494 12023 1839.8100000000 169 12023 49 47 1839.0500000000 1840.2700000000 1.2200000000 358 1956 11.5000000000 2 2 1839.8000000000 100.0000000000 47 100 392.9361702127 False False 288 387 323 420 518 428 373 189 354 643 437 559 352 370 373 414 429 437 339 336 529 576 735 371 361 429 448 334 370 372 199 281 368 445 468 472 306 235 453 240 368 563 98 352 453 280 393 12024 1850.0200000000 169 12024 66 47 1848.7900000000 1850.8100000000 2.0200000000 362 8630 1.0000000000 1 1 1850.0200000000 100.0000000000 47 100 195.0851063829 False False 146 318 280 76 101 138 145 182 147 576 138 187 91 186 360 97 597 145 87 162 484 180 206 251 96 100 192 142 117 213 149 362 126 112 108 110 108 503 152 268 104 117 86 105 173 254 192 12025 1854.7500000000 169 12025 52 48 1854.1700000000 1854.9700000000 0.8000000000 365 2353 3.0000000000 1 1 1854.7500000000 100.0000000000 48 100 247.3541666666 False False 291 623 245 301 261 234 266 303 153 95 323 254 304 207 127 361 201 361 312 95 139 367 204 246 264 274 238 289 211 269 295 298 85 262 194 301 237 273 91 332 71 317 312 291 265 211 93 127 12026 1869.2900000000 169 12026 59 44 1868.3500000000 1870.1400000000 1.7900000000 371 11412 1.0000000000 1 1 1869.2900000000 100.0000000000 44 100 105.6363636363 False False 86 194 112 98 131 112 66 78 89 137 131 112 126 138 120 144 91 66 63 132 124 95 119 100 86 108 78 101 105 91 90 82 79 132 117 76 106 142 84 134 81 69 114 109 12027 1874.8000000000 169 12027 41 29 1874.1600000000 1875.7000000000 1.5400000000 372 12776 1.0000000000 1 1 1874.8000000000 100.0000000000 29 100 192.4482758620 False False 321 450 275 70 87 139 81 95 90 76 77 1140 595 152 174 68 286 231 194 63 110 97 143 74 105 105 81 116 86 12028 1877.0700000000 169 12028 42 40 1876.4900000000 1877.4700000000 0.9800000000 372 14075 1.0000000000 1 1 1877.0700000000 100.0000000000 40 100 233.7000000000 False False 335 109 229 190 146 137 220 192 312 192 150 235 187 230 132 801 84 234 110 304 306 344 148 819 233 468 231 173 222 182 129 165 300 82 192 162 176 158 125 204 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane Alkane M000543 101 n- C19H40 InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 ChEBI:32927 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane A190001 101 C19H40 True False False 1 12029 1900.0000000000 169 12029 55 55 1899.8700000000 1900.2200000000 0.3500000000 382 5279 1.0000000000 18 34 1900.0000000000 373.8337273298 55 100 5245.8909090909 False False 5789 5541 5337 5766 4902 5321 4764 3567 5485 4707 4836 5418 3353 6032 4753 5700 5739 5016 5889 5513 5220 6024 5557 5393 5716 5764 5906 5997 5368 4279 4414 5900 5477 5632 5051 5438 6275 5310 5329 5018 5659 5610 5434 5171 5606 4341 4142 3795 5245 5344 5346 5170 5502 5176 4487 12030 1913.3900000000 169 12030 54 40 1912.4100000000 1914.4100000000 2.0000000000 386 3574 1.0000000000 1 1 1913.3900000000 100.0000000000 40 100 109.2750000000 False False 130 78 73 96 110 324 112 86 79 170 123 111 95 76 119 317 110 71 64 85 95 210 79 109 100 166 72 64 73 80 68 85 94 110 97 73 101 136 52 78 12031 1928.4600000000 169 12031 63 43 1927.3600000000 1929.5500000000 2.1900000000 391 6397 1.0000000000 1 1 1928.4600000000 100.0000000000 43 100 89.3023255813 False False 66 153 102 78 65 75 80 83 60 85 82 109 85 83 124 131 134 102 107 91 85 96 83 93 74 123 58 112 73 72 82 62 95 101 110 83 73 105 63 88 59 74 81 12032 1939.8600000000 169 12032 48 48 1939.2600000000 1940.4400000000 1.1800000000 397 1376 6.2352941176 8 17 1939.9200000000 604.4717011332 48 100 3333.1875000000 False False 4146 5709 3908 2560 3020 3060 4160 4915 1510 1281 3722 3194 4459 2173 1246 5805 3633 5380 5367 5951 1274 5446 1803 4047 3992 4896 2039 5855 2537 3432 2510 3732 1086 2113 2716 4394 2584 4674 1111 4860 990 3044 3341 3374 3516 2026 926 2476 12033 1946.0400000000 169 12033 48 47 1945.6100000000 1946.6900000000 1.0800000000 399 394 0.2978723404 11 47 1946.0800000000 2247.1002467730 47 100 457.2127659574 False False 1619 3622 879 231 202 219 393 451 320 136 340 341 320 156 174 113 1373 233 148 203 474 188 566 177 317 178 443 250 1251 238 1365 180 184 197 386 206 356 153 173 86 335 213 1293 293 196 130 188 12034 1952.5500000000 169 12034 7 7 1952.1300000000 1952.9200000000 0.7900000000 400 12788 1.0000000000 1 1 1952.5500000000 100.0000000000 7 100 68.0000000000 False False 73 64 52 76 72 64 75 12035 1961.8400000000 169 12035 54 48 1961.1700000000 1962.6000000000 1.4300000000 403 12862 1.0000000000 1 1 1961.8400000000 100.0000000000 48 100 167.0625000000 False False 231 535 609 112 77 183 166 316 75 117 159 131 114 83 115 118 417 198 176 126 170 246 123 240 140 161 101 206 113 180 102 126 128 153 106 176 140 164 138 98 78 101 98 227 183 122 72 69 ef258448-bb27-433e-84f8-8891061b9358 Galactonic acid Acid (Hexonic) M000596 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1 576-36-3 ChEBI:16534 C00880 galactonate fd9fb30f-5f8d-486c-815c-90749331bb20 Galactonic acid (6TMS) A199002 101 C24H60O7Si6 True False False 1 12036 1977.1600000000 169 12036 50 48 1976.7200000000 1977.4800000000 0.7600000000 407 128 0.8800000000 41 50 1977.1600000000 175.4425801799 48 100 380.4791666666 False False 300 601 388 353 401 365 320 396 335 439 403 400 458 376 454 474 302 411 364 207 517 438 452 459 320 346 450 436 338 282 344 231 380 376 355 387 358 300 414 450 268 424 444 344 361 397 351 294 12037 1986.7800000000 169 12037 37 26 1985.8000000000 1987.4900000000 1.6900000000 411 708 7.0000000000 1 1 1986.7800000000 100.0000000000 26 100 80.9230769230 False False 88 135 71 59 72 86 86 57 78 95 63 120 76 122 102 67 86 64 100 70 67 60 77 73 67 63 12038 1997.2800000000 169 12038 46 46 1996.9000000000 1997.8100000000 0.9100000000 413 481 91.0000000000 1 1 1997.2800000000 100.0000000000 46 100 1110.7826086956 False False 1697 2321 793 1017 963 1141 1419 506 890 1466 1108 1080 864 977 1352 2081 1287 1165 1069 1805 988 1506 843 1107 867 1507 1053 1187 848 1075 984 709 861 933 909 869 935 1354 535 883 1211 1351 1099 935 814 732 12039 2070.8100000000 169 12039 48 48 2070.5500000000 2071.0900000000 0.5400000000 438 2804 0.8369565217 26 92 2070.8100000000 675.8012030748 48 100 1526.3541666666 False False 1370 2487 1570 1618 1543 1474 1726 1631 1250 1414 1492 1414 1757 1585 1018 2087 1535 1696 1849 2055 1157 1848 1663 1855 1230 1669 1747 1777 1546 1083 1447 1337 981 1437 1612 1635 1430 1469 1100 2138 901 1472 1506 1305 1549 1341 1021 1438 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 12040 2078.5600000000 169 12040 48 48 2078.0900000000 2079.0200000000 0.9300000000 441 3994 0.8066298342 79 181 2078.5000000000 835.8507889018 48 100 3141.6666666666 False False 1856 3917 1720 3137 2978 3032 4059 3481 2939 2734 3119 3423 4061 3362 2358 4482 1659 3994 4237 4381 2614 4118 3003 3811 4047 3940 3039 4426 2978 2222 2956 1555 2558 2769 3502 3713 3372 3322 2273 4299 1874 3332 2944 1656 3177 2959 1993 3419 12041 2089.7200000000 169 12041 57 48 2088.6400000000 2090.3600000000 1.7200000000 445 894 4.0000000000 1 1 2089.7200000000 100.0000000000 48 100 211.4375000000 False False 289 645 236 221 150 221 226 195 131 210 264 227 223 231 199 233 416 175 189 135 159 237 227 209 145 215 206 222 170 256 197 165 191 166 202 186 182 191 214 226 146 173 216 120 207 192 147 166 12042 2130.2300000000 169 12042 48 48 2129.8700000000 2130.7700000000 0.9000000000 456 2650 0.8958333333 22 48 2130.2300000000 269.9987689606 48 100 736.1041666666 False False 798 784 786 711 664 756 705 768 680 700 802 755 820 728 659 807 863 807 811 874 728 859 742 794 654 740 785 829 750 581 759 705 674 691 676 788 772 775 682 835 469 704 691 653 722 723 625 649 12043 2136.6800000000 169 12043 48 48 2136.1800000000 2137.0300000000 0.8500000000 457 1624 0.9180327868 17 61 2136.8000000000 669.1703596146 48 100 31454.3958333333 False False 34835 21473 31077 33860 30706 33299 29769 33166 32657 33338 31817 34042 31312 31983 35694 27052 30044 31065 29035 25790 33624 30206 32607 29575 32494 29857 30624 30975 31714 30176 33271 35123 31132 32273 32141 33451 34619 33036 33846 27547 23796 32528 30680 31588 33962 34404 32503 30045 12044 2138.3400000000 169 12044 7 7 2138.0300000000 2138.5700000000 0.5400000000 458 4912 0.3000000000 2 10 2138.2600000000 454.3530252904 7 100 21071.7142857143 False False 18272 24941 14300 23454 21217 25482 19836 12045 2151.6600000000 169 12045 51 48 2150.8500000000 2152.3200000000 1.4700000000 462 4452 2.0000000000 1 1 2151.6600000000 100.0000000000 48 100 412.2708333333 False False 331 713 465 428 399 368 408 331 377 336 471 437 513 326 343 465 530 568 450 633 273 541 454 575 423 435 337 635 427 361 391 437 306 330 392 402 301 330 286 509 174 370 444 372 372 399 253 368 12046 2174.2800000000 169 12046 56 33 2172.9300000000 2175.2200000000 2.2900000000 467 8010 1.0000000000 1 1 2174.2800000000 100.0000000000 33 100 76.4545454545 False False 85 92 60 63 60 87 83 75 73 76 78 83 74 67 71 87 85 62 75 68 73 76 96 101 67 84 105 76 69 62 62 85 63 12047 2190.3200000000 169 12047 51 40 2189.4400000000 2191.2900000000 1.8500000000 471 9300 1.0000000000 1 1 2190.3200000000 100.0000000000 40 100 83.8500000000 False False 71 58 67 82 76 87 106 112 110 100 91 85 80 91 79 80 89 60 129 80 78 69 63 99 109 60 61 57 93 75 58 82 76 80 71 72 83 117 96 122 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 12048 2200.0000000000 169 12048 55 55 2199.8500000000 2200.1800000000 0.3300000000 475 2785 0.9333333333 17 45 2200.0000000000 1272.8041090509 55 100 7198.1818181818 False False 7914 6971 7419 8280 6710 7369 7249 4647 7817 6844 6821 7304 4189 8030 6474 8122 7853 7021 7700 7574 6930 7680 7681 7753 7582 7587 8126 8224 7524 6314 6060 8313 7787 7977 6898 7677 8306 7629 7470 7193 7533 8024 7425 6650 6875 5622 5654 5221 7158 7196 7467 6928 7855 7164 6109 12049 2207.4100000000 169 12049 37 29 2206.4300000000 2207.9500000000 1.5200000000 476 11693 1.0000000000 1 1 2207.4100000000 100.0000000000 29 100 175.5862068965 False False 156 184 191 164 210 144 191 132 120 225 208 237 158 166 221 208 146 103 193 203 201 196 179 84 193 110 155 222 192 12050 2216.3400000000 169 12050 57 49 2215.6200000000 2217.3300000000 1.7100000000 477 1363 4.0000000000 1 1 2216.3400000000 100.0000000000 49 100 156.9387755102 False False 148 265 130 138 172 145 180 172 144 161 172 170 205 145 126 220 180 208 182 226 103 230 183 236 146 176 135 192 135 87 133 132 120 142 142 156 158 145 126 192 83 66 163 124 114 156 162 99 165 12051 2223.2200000000 169 12051 60 42 2222.2100000000 2224.3800000000 2.1700000000 478 15266 1.0000000000 1 1 2223.2200000000 100.0000000000 42 100 88.4523809523 False False 135 88 93 90 106 115 83 61 72 90 74 94 64 80 104 63 117 90 128 85 65 97 112 70 95 65 111 102 85 83 86 95 82 99 77 91 62 87 83 83 70 83 12052 2243.3000000000 169 12052 51 47 2242.6000000000 2243.8500000000 1.2500000000 483 3339 5.0000000000 1 1 2243.3000000000 100.0000000000 47 100 277.3617021276 False False 274 454 337 215 290 292 308 312 238 322 281 306 288 250 322 344 216 380 316 323 385 304 241 210 269 313 210 221 251 269 214 293 304 288 299 241 264 214 244 198 212 212 210 306 353 271 172 12053 2256.1100000000 169 12053 68 47 2254.8900000000 2257.2500000000 2.3600000000 488 7365 1.0000000000 1 1 2256.1100000000 100.0000000000 47 100 97.5106382978 False False 113 162 79 84 62 64 89 80 82 117 79 87 97 102 100 103 88 106 118 148 69 101 94 116 77 105 100 137 82 86 140 90 71 87 114 99 100 77 80 124 71 88 137 117 80 99 82 12054 2263.1300000000 169 12054 54 48 2262.4100000000 2264.0100000000 1.6000000000 490 5895 2.0000000000 1 3 2263.1300000000 128.8885088496 48 100 190.5833333333 False False 202 319 205 179 143 187 201 239 187 124 184 182 280 160 143 241 240 304 227 249 113 234 164 260 170 187 192 308 182 168 178 183 106 216 159 190 177 212 141 226 118 180 163 131 176 169 135 114 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 12055 2278.1600000000 169 12055 49 49 2277.6300000000 2278.5300000000 0.9000000000 492 1494 0.8173913043 19 115 2278.2100000000 3419.7557121755 49 100 20834.9795918367 False False 18541 20279 21681 21683 21622 21117 22791 22275 21235 20846 24123 22133 23318 21497 20107 22904 22568 22990 23290 21913 19176 23515 22772 22579 20163 21929 22567 22213 21125 16405 23264 18834 18638 22804 21817 22129 21577 21925 18296 22592 14646 67 20726 23809 16774 21941 22457 18609 20652 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 12056 2283.7900000000 169 12056 48 48 2283.0400000000 2284.4500000000 1.4100000000 493 2494 0.6338028169 34 71 2283.7700000000 432.6672824055 48 100 1317.3541666666 False False 944 1691 709 1196 1399 1354 1648 1334 1292 1163 1498 1269 1422 1227 1169 1782 1308 1667 1525 1984 945 1617 1327 1789 1185 1516 1312 1486 1426 753 1384 991 1098 1081 1180 1390 1525 1286 1080 1384 777 1435 1463 865 1463 1542 1069 1283 12057 2288.1200000000 169 12057 9 8 2287.6700000000 2288.3000000000 0.6300000000 495 6656 4.0000000000 1 1 2288.1200000000 100.0000000000 8 100 296.0000000000 False False 293 420 217 110 452 217 397 262 202e4ec3-8441-447c-9298-cec00ed974f5 D230150 A230012 101 True False False 1 12058 2293.6800000000 169 12058 48 48 2293.1000000000 2294.1400000000 1.0400000000 499 3876 0.6666666666 13 21 2293.6100000000 245.8242411728 48 100 467.0416666666 False False 333 738 411 480 438 497 570 257 404 479 501 538 440 522 300 688 396 557 536 706 357 601 526 534 415 538 450 577 488 309 458 244 378 459 495 513 525 458 389 637 266 475 501 331 464 453 356 430 12059 2312.4100000000 169 12059 9 9 2311.8900000000 2312.8000000000 0.9100000000 502 5126 1.0000000000 1 1 2312.4100000000 100.0000000000 9 100 65.3333333333 False False 57 64 63 69 59 80 66 68 62 12060 2319.9600000000 169 12060 52 48 2319.3400000000 2320.5200000000 1.1800000000 504 6714 1.0000000000 1 2 2319.9200000000 105.5857934840 48 100 375.0208333333 False False 343 534 223 446 492 267 463 302 383 254 511 485 518 403 99 507 293 387 454 351 207 502 444 345 447 501 375 501 423 307 329 438 158 153 344 399 366 326 206 660 238 507 618 439 316 237 92 408 12061 2326.7000000000 169 12061 33 29 2325.9000000000 2327.3600000000 1.4600000000 505 3 4.0000000000 1 1 2326.7000000000 100.0000000000 29 100 196.9655172413 False False 192 122 159 501 349 139 61 499 67 263 263 75 347 69 103 57 103 392 195 170 96 436 79 76 76 141 167 97 418 12062 2342.5900000000 169 12062 43 31 2342.1200000000 2343.8400000000 1.7200000000 512 9314 1.0000000000 1 1 2342.5900000000 100.0000000000 31 100 81.3548387096 False False 118 62 79 63 74 75 97 82 61 105 71 93 75 83 90 117 79 86 102 81 75 61 80 68 84 68 78 78 81 74 82 bdba1211-1afe-4cf4-8ed6-509bff3a2b57 NA A237001 101 True False False 1 12063 2351.9000000000 169 12063 50 50 2351.2700000000 2352.2500000000 0.9800000000 514 3635 0.7884615384 14 52 2352.0200000000 1030.7900752366 50 100 2653.1200000000 False False 4571 8872 8370 1662 2504 1812 2564 2400 2151 2017 3118 129 1924 1904 2064 1570 2388 96 7636 2366 2438 3111 2571 3303 2612 3603 1674 2519 2464 3001 1379 3666 1895 4138 2351 1534 1904 2064 2191 1749 2225 2222 1304 2612 2073 3972 1879 2750 1760 1574 12064 2364.3500000000 169 12064 9 9 2363.9300000000 2364.7100000000 0.7800000000 517 11756 1.0000000000 1 1 2364.3500000000 100.0000000000 9 100 66.6666666666 False False 85 62 54 60 55 87 61 63 73 12065 2375.8900000000 169 12065 46 33 2374.3300000000 2377.0700000000 2.7400000000 519 12908 1.0000000000 1 1 2375.8900000000 100.0000000000 33 100 73.3333333333 False False 74 67 104 54 59 61 71 97 85 66 97 67 85 56 79 69 65 67 98 72 57 54 61 99 92 91 93 57 55 79 66 62 61 12066 2400.8000000000 169 12066 48 48 2400.3900000000 2401.3600000000 0.9700000000 525 3537 2.0000000000 1 1 2400.8000000000 100.0000000000 48 100 433.5208333333 False False 369 911 607 414 326 371 395 429 352 296 525 387 548 384 321 579 481 672 512 640 322 531 379 611 432 503 319 751 356 463 357 364 242 404 383 462 268 525 320 464 206 437 385 371 457 441 264 273 12067 2434.3000000000 169 12067 56 45 2433.6400000000 2435.0000000000 1.3600000000 534 4127 2.0000000000 1 1 2434.3000000000 100.0000000000 45 100 92.8222222222 False False 108 252 104 80 101 104 94 95 114 109 96 98 63 71 111 95 83 117 74 91 90 109 84 92 77 92 62 78 84 68 68 77 81 99 61 80 82 127 90 72 98 108 98 71 69 12068 2470.4500000000 169 12068 58 42 2469.4600000000 2471.4600000000 2.0000000000 543 7457 1.0000000000 1 1 2470.4500000000 100.0000000000 42 100 99.7857142857 False False 72 140 106 102 84 98 80 94 65 112 92 108 60 121 99 149 143 150 87 140 89 117 85 108 84 167 98 87 71 82 80 101 107 104 116 80 132 77 74 70 99 61 12069 2548.0500000000 169 12069 9 7 2547.5000000000 2548.3600000000 0.8600000000 555 8741 1.0000000000 1 1 2548.0500000000 100.0000000000 7 100 60.8571428571 False False 68 65 54 58 65 58 58 12070 2552.7200000000 169 12070 17 15 2552.1500000000 2553.3700000000 1.2200000000 556 9985 1.0000000000 1 1 2552.7200000000 100.0000000000 15 100 106.1333333333 False False 124 187 149 56 56 65 68 71 180 75 92 107 116 107 139 12071 2564.2300000000 169 12071 63 48 2563.1600000000 2565.1800000000 2.0200000000 559 11239 1.0000000000 1 1 2564.2300000000 100.0000000000 48 100 191.3333333333 False False 189 223 274 190 154 218 147 204 156 134 242 216 195 155 155 194 226 348 175 221 133 296 196 190 143 188 202 194 232 217 151 118 171 238 141 167 189 216 192 145 99 173 182 293 201 247 136 118 12072 2581.5700000000 169 12072 49 34 2580.4500000000 2583.1500000000 2.7000000000 562 12446 1.0000000000 1 1 2581.5700000000 100.0000000000 34 100 75.9117647058 False False 79 83 61 81 69 82 78 56 72 71 64 74 54 52 89 79 57 62 58 103 61 82 83 97 100 107 74 65 87 77 71 70 97 86 12073 2602.4300000000 169 12073 9 7 2602.0800000000 2602.7500000000 0.6700000000 566 13476 1.0000000000 1 1 2602.4300000000 100.0000000000 7 100 64.0000000000 False False 68 59 69 63 52 62 75 12074 2616.6100000000 169 12074 47 47 2615.9800000000 2617.0000000000 1.0200000000 569 1233 65.0000000000 1 1 2616.6100000000 100.0000000000 47 100 231560.4042553190 False False 249807 234267 249665 209117 228588 209241 210909 221174 252976 265243 201443 234828 220422 226997 291266 224144 247342 221148 221836 229878 256949 224795 244093 214954 208705 217521 235987 224940 257614 241682 216718 252171 263736 236003 210919 221737 209345 216956 255474 212101 204039 212143 247910 241443 216217 272353 216543 12075 2619.3000000000 169 12075 10 10 2619.1700000000 2619.6600000000 0.4900000000 569 1128 0.4761904761 2 21 2619.6400000000 4671.3640146597 10 100 172747.4000000000 False False 197865 94824 237842 185976 163829 209685 127438 181217 105432 223366 12076 2620.3200000000 169 12076 11 11 2620.0800000000 2620.8100000000 0.7300000000 569 1254 2.0000000000 1 1 2620.3200000000 100.0000000000 11 100 70407.0909090909 False False 38577 52900 143873 118710 11506 119046 70127 49348 42370 63980 64041 12077 2621.7000000000 169 12077 17 17 2621.3400000000 2622.4700000000 1.1300000000 569 1110 0.8181818181 1 44 2621.6300000000 21556.9527507557 17 100 167770.5882352940 False False 62910 176910 177799 172591 186564 172355 182882 191554 201245 187558 80743 180436 167365 176944 193374 170133 170737 0395cf9d-b000-48f1-b131-2a0fa4bbdfb7 NA A269002 101 True False False 1 12078 2657.1800000000 169 12078 51 51 2656.8100000000 2657.5500000000 0.7400000000 580 3408 0.8064516129 4 31 2657.2200000000 5134.5044735489 51 100 2516.0588235294 False False 3011 4350 2528 1980 2833 2938 3367 2896 1726 2022 2934 376 2581 2511 1830 3094 2555 159 3952 3247 2710 3946 2800 2639 1976 2744 2032 3141 2104 2894 1690 2990 3538 3166 2576 1755 1926 2986 1988 3063 1959 2863 753 637 2663 2287 2452 4528 2342 2602 1679 12079 2664.5900000000 169 12079 13 9 2664.2400000000 2665.1300000000 0.8900000000 582 11774 1.0000000000 1 1 2664.5900000000 100.0000000000 9 100 69.6666666666 False False 79 72 60 59 65 69 95 65 63 12080 2673.8600000000 169 12080 47 35 2672.4100000000 2675.2300000000 2.8200000000 585 2074 1.0000000000 1 2 2674.3000000000 137.4866298572 35 100 88.2285714285 False False 224 133 68 70 98 85 57 89 90 65 60 174 55 102 105 77 72 62 82 75 76 86 59 139 74 77 103 83 83 112 55 55 64 103 76 12081 2684.5700000000 169 12081 54 49 2683.9100000000 2685.4300000000 1.5200000000 588 6290 1.0000000000 1 3 2684.5700000000 112.5070570790 49 100 295.8775510204 False False 326 462 337 197 349 357 400 270 219 230 320 57 326 321 239 403 306 384 385 303 341 262 326 232 362 256 380 264 347 233 320 385 311 296 215 213 300 249 356 224 388 80 289 223 235 467 284 272 197 12082 2692.4100000000 169 12082 74 47 2691.2500000000 2693.5400000000 2.2900000000 590 3716 0.2000000000 3 15 2691.8000000000 276.6847367335 47 100 135.3191489361 False False 203 436 232 128 107 113 110 130 81 75 149 109 122 125 75 164 194 141 178 183 99 138 98 126 142 115 121 142 112 178 164 210 77 95 105 135 113 130 65 113 115 150 188 84 138 74 78 12083 2698.4500000000 169 12083 13 12 2697.8300000000 2698.7800000000 0.9500000000 593 7486 1.0000000000 1 1 2698.4500000000 100.0000000000 12 100 87.0833333333 False False 51 77 61 169 64 84 85 159 54 79 96 66 12084 2710.9600000000 169 12084 93 50 2709.3900000000 2713.5100000000 4.1200000000 596 8718 1.0000000000 1 1 2710.9600000000 100.0000000000 50 100 190.5800000000 False False 231 651 259 138 184 153 138 145 125 178 141 160 210 137 166 73 113 70 670 158 124 149 219 155 169 171 90 133 205 174 104 391 210 553 206 150 126 197 89 133 116 165 358 218 88 138 113 177 222 86 695ee371-8df9-4915-942e-8b5ea4c7cf09 Trehalose, alpha,alpha'- Sugar (Disaccharide) M000671 101 D-, alpha-, D- alpha'- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 99-20-7 ChEBI:16551 C01083 trehalose 1a695ffd-3a06-4b79-a4c1-a600d9563358 Trehalose, alpha,alpha'-, D- (8TMS) A274002 101 C36H86O11Si8 True False False 1 12085 2719.8400000000 169 12085 48 48 2719.3900000000 2720.2200000000 0.8300000000 598 964 0.8709677419 6 31 2719.8500000000 1080.9737978487 48 100 3317.5625000000 False False 2438 4750 2453 3514 3361 3625 3992 4608 3190 3094 3755 3087 3943 3600 2453 4355 2626 3832 3713 4545 2720 3883 3436 3893 2992 3250 3494 3720 2862 3070 2871 2262 2433 2521 3353 3558 3934 3373 2690 4425 1718 3639 3691 2023 3723 3108 2260 3407 12086 2731.4900000000 169 12086 49 48 2730.9800000000 2732.0400000000 1.0600000000 600 2482 2.0000000000 1 1 2731.4900000000 100.0000000000 48 100 789.5625000000 False False 780 1551 892 770 883 666 967 1118 497 417 1015 756 1063 660 521 1227 982 1170 1265 1043 475 1157 601 695 761 919 617 858 720 798 748 947 413 738 536 971 669 932 407 1044 254 735 809 580 838 567 369 498 12087 2739.5400000000 169 12087 36 25 2738.7500000000 2740.6800000000 1.9300000000 601 12417 1.0000000000 1 1 2739.5400000000 100.0000000000 25 100 92.0800000000 False False 110 256 101 64 75 60 73 58 67 223 52 75 56 79 107 184 67 63 63 67 66 94 101 58 83 12088 2759.3700000000 169 12088 60 36 2758.0200000000 2760.7900000000 2.7700000000 608 13560 1.0000000000 1 1 2759.3700000000 100.0000000000 36 100 84.7222222222 False False 80 157 165 77 96 92 89 67 89 65 87 84 70 79 67 134 97 106 64 86 81 68 96 53 97 79 96 63 81 64 65 64 72 94 61 65 12089 2772.9000000000 169 12089 54 36 2771.6100000000 2774.4600000000 2.8500000000 613 14766 1.0000000000 1 1 2772.9000000000 100.0000000000 36 100 85.7500000000 False False 85 123 125 63 71 89 103 98 111 83 72 79 62 107 63 122 69 131 74 74 112 78 83 89 71 55 109 80 81 65 81 63 70 110 70 66 12090 2780.1800000000 169 12090 13 11 2779.2900000000 2780.7100000000 1.4200000000 614 6873 0.5000000000 2 4 2780.4200000000 112.3821269833 11 100 86.0909090909 False False 81 151 95 62 65 103 106 86 65 72 61 12091 2786.5000000000 169 12091 58 48 2785.4400000000 2787.4100000000 1.9700000000 615 8151 1.0000000000 1 2 2786.4200000000 149.1305850804 48 100 87.7291666666 False False 108 104 87 71 77 71 89 118 67 79 59 91 111 120 58 101 70 109 75 60 83 123 92 99 97 128 100 68 71 77 81 132 85 73 87 85 89 74 73 135 58 77 89 58 110 104 76 62 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- Alkane M000563 101 n- C28H58 InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 630-02-4 ChEBI:32943 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- A280001 101 C28H58 630-02-4 True False False 1 12092 2799.9100000000 169 12092 55 55 2799.5500000000 2800.2100000000 0.6600000000 617 4134 0.8214285714 15 28 2800.0000000000 361.8972765173 55 100 3675.8727272727 False False 4198 3118 4388 3890 3344 3995 3269 2096 4655 4405 3552 3184 1907 4649 2890 4234 4309 3270 4322 3147 3143 3935 3823 3461 4317 4421 4143 3764 4343 3246 2954 4218 3943 3467 3350 4004 4483 3662 4224 3305 3914 4029 4231 3131 3152 4016 2897 2205 3528 3469 2831 4280 4405 4073 2984 12093 2817.4300000000 169 12093 35 32 2816.5500000000 2817.9700000000 1.4200000000 620 10677 1.0000000000 1 1 2817.4300000000 100.0000000000 32 100 94.8437500000 False False 85 113 75 84 133 67 78 89 75 132 147 71 148 67 82 95 92 68 139 83 92 68 61 147 107 67 71 67 72 122 89 149 12094 2825.1700000000 169 12094 59 46 2824.1400000000 2826.0400000000 1.9000000000 625 11884 1.0000000000 1 1 2825.1700000000 100.0000000000 46 100 111.0434782608 False False 122 215 129 102 66 98 132 154 95 116 130 135 86 120 115 141 79 105 102 105 134 98 122 82 120 105 102 79 130 91 133 124 83 115 100 130 126 97 126 116 78 73 93 106 117 81 12095 2854.8800000000 169 12095 7 7 2854.5500000000 2855.2400000000 0.6900000000 634 13052 1.0000000000 1 1 2854.8800000000 100.0000000000 7 100 61.1428571428 False False 72 54 69 55 53 57 68 12096 2874.0600000000 169 12096 42 28 2872.5900000000 2875.8700000000 3.2800000000 638 14230 1.0000000000 1 1 2874.0600000000 100.0000000000 28 100 86.1428571428 False False 114 133 144 77 73 64 98 89 67 82 57 67 87 123 92 108 79 79 78 72 101 77 87 79 73 81 70 61 12097 2882.9700000000 169 12097 47 41 2882.2600000000 2883.8700000000 1.6100000000 641 53 3.0000000000 1 1 2882.9700000000 100.0000000000 41 100 168.7804878048 False False 149 349 128 120 155 136 232 245 89 220 124 226 120 58 218 107 203 297 266 57 286 156 155 240 118 161 121 134 122 181 98 112 188 130 234 220 134 169 175 176 111 12098 2903.0400000000 169 12098 50 45 2902.0700000000 2904.2500000000 2.1800000000 644 7424 1.0000000000 1 1 2903.0400000000 100.0000000000 45 100 166.6888888888 False False 175 317 334 98 112 189 95 214 79 152 133 95 130 134 185 86 223 228 115 308 202 191 146 271 92 74 173 189 190 95 187 212 187 119 135 133 211 153 137 169 119 123 171 200 220 12099 2959.9100000000 169 12099 51 48 2959.2300000000 2960.7100000000 1.4800000000 654 8694 1.0000000000 1 1 2959.9100000000 100.0000000000 48 100 203.7916666666 False False 206 382 231 171 187 151 235 187 181 296 157 175 237 212 265 236 157 191 195 293 301 153 201 156 202 194 212 171 146 171 168 135 269 192 226 197 208 200 235 230 157 169 142 115 169 222 306 190 0474c672-d911-40e4-8ab7-15fa4d072a9c NA A311002 101 True False False 1 12100 3071.9200000000 169 12100 48 48 3071.4700000000 3072.8400000000 1.3700000000 670 2116 0.8947368421 9 19 3071.9800000000 197.1661441490 48 100 753.8333333333 False False 946 1614 1325 614 560 890 685 999 538 596 861 683 734 663 925 555 1572 906 644 980 677 725 590 1204 501 475 768 876 463 802 697 763 595 896 605 613 795 940 529 517 166 508 568 588 971 897 755 410 12101 3200.0000000000 169 12101 54 54 3199.6800000000 3200.4200000000 0.7400000000 712 5154 3.6666666666 2 3 3200.0000000000 130.4795662497 54 100 950.7037037037 False False 1065 575 1531 957 648 1266 539 306 1404 1461 600 537 331 964 379 966 1215 501 1407 623 524 1349 1359 657 1697 1070 989 1031 1533 586 1273 1034 534 690 1204 986 1070 1988 649 1095 1179 1626 634 497 1224 427 317 496 600 467 1725 1374 1620 559 720eea6c-2455-46e5-9cfa-a6800c4e0d6f Raffinose Sugar (Trisaccharide) M000049 101 D- C18H32O16 InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 512-69-6 ChEBI:16634 C00492 raffinose 176f3289-5e77-4e1b-8695-fa71478f18f9 Raffinose (11TMS) A337002 101 C51H120O16Si11 True False False 1 12102 3323.7300000000 169 12102 48 48 3323.2100000000 3324.3400000000 1.1300000000 754 2904 0.6818181818 6 22 3323.7400000000 810.4357957896 48 100 3100.6458333333 False False 3015 4500 5421 2522 2076 3524 3167 5647 1574 1894 2738 2681 4179 2110 5000 2876 4553 4281 3142 6613 2228 3510 1850 3633 1864 2581 2939 2911 1769 2279 2580 3111 2452 3972 2254 4313 3327 6211 1932 2215 383 1959 1699 1488 5004 3418 4021 1415 12103 3399.0600000000 169 12103 9 7 3398.8100000000 3399.7300000000 0.9200000000 775 13698 1.0000000000 1 1 3399.0600000000 100.0000000000 7 100 71.8571428571 False False 64 66 99 52 101 58 63 12104 3599.9000000000 169 12104 84 51 3597.9100000000 3601.5700000000 3.6600000000 805 14706 1.0000000000 1 1 3599.9000000000 100.0000000000 51 100 123.7058823529 False False 95 62 202 146 132 181 65 220 166 106 72 74 85 167 139 122 100 87 152 146 104 167 132 70 77 149 73 69 105 112 92 97 106 132 82 194 91 98 150 275 97 84 168 85 122 119 141 162 190 165 82 12105 954.6800000000 170 12105 19 19 954.1300000000 955.2800000000 1.1500000000 1 6778 1.0000000000 1 1 954.6800000000 100.0000000000 19 100 90.3157894736 False False 86 118 71 71 67 69 89 61 110 122 111 115 64 114 88 76 131 88 65 12106 956.6200000000 170 12106 10 10 956.2800000000 956.8900000000 0.6100000000 1 8250 1.0000000000 1 1 956.6200000000 100.0000000000 10 100 93.9000000000 False False 96 90 138 105 94 87 84 87 80 78 12107 982.8700000000 170 12107 53 51 981.0400000000 984.1300000000 3.0900000000 9 9344 1.0000000000 1 1 982.8700000000 100.0000000000 51 100 212.3529411764 False False 225 307 269 285 268 291 249 144 178 158 249 251 162 214 250 199 220 212 155 207 253 202 133 224 261 173 257 248 141 214 271 204 121 230 96 201 215 139 204 181 108 254 261 210 166 228 293 247 291 203 108 12108 995.7300000000 170 12108 55 55 995.5500000000 996.7300000000 1.1800000000 16 4920 0.8000000000 2 5 995.7300000000 195.0612204413 55 100 535.0909090909 False False 648 565 389 638 573 460 335 428 658 616 444 558 489 640 534 659 334 596 607 196 524 692 671 501 545 605 603 627 686 431 420 660 619 521 584 561 516 420 683 555 641 626 677 543 553 527 523 349 234 236 520 691 590 572 357 12109 1003.7000000000 170 12109 53 45 1003.1200000000 1004.4400000000 1.3200000000 19 11814 1.0000000000 1 1 1003.7000000000 100.0000000000 45 100 111.2444444444 False False 136 74 169 85 127 97 122 72 68 60 195 127 109 75 116 69 242 135 153 121 95 123 96 115 83 93 87 99 132 85 123 150 56 95 76 152 120 84 151 126 121 129 84 63 116 12110 1006.0000000000 170 12110 55 55 1005.6500000000 1006.2800000000 0.6300000000 20 13150 1.0000000000 1 1 1006.0000000000 100.0000000000 55 100 506.0545454545 False False 641 452 790 339 268 1481 882 498 219 226 698 653 125 894 350 391 1331 598 234 753 775 606 256 596 531 325 141 332 201 178 751 220 229 246 335 922 831 725 281 140 555 208 401 359 284 499 484 323 1076 1113 419 285 188 242 953 12111 1025.3200000000 170 12111 10 10 1024.9800000000 1025.7100000000 0.7300000000 27 14158 1.0000000000 1 1 1025.3200000000 100.0000000000 10 100 61.4000000000 False False 62 54 62 66 55 61 63 60 68 63 12112 1031.1800000000 170 12112 13 11 1030.6800000000 1031.5800000000 0.9000000000 29 3631 1.0000000000 1 1 1031.1800000000 100.0000000000 11 100 60.2727272727 False False 66 57 61 58 54 56 60 64 65 57 65 12113 1080.3800000000 170 12113 30 18 1079.2600000000 1082.3300000000 3.0700000000 46 7443 1.0000000000 1 1 1080.3800000000 100.0000000000 18 100 68.2222222222 False False 68 58 63 56 68 63 60 95 68 76 67 55 84 88 65 71 65 58 12114 1092.9600000000 170 12114 85 47 1091.2400000000 1094.9800000000 3.7400000000 51 8889 1.0000000000 1 1 1092.9600000000 100.0000000000 47 100 126.9148936170 False False 81 72 299 128 111 230 131 71 110 141 116 125 119 129 388 97 158 81 100 88 87 87 160 74 78 105 137 97 98 263 119 79 96 121 169 135 62 71 103 77 203 302 75 116 86 53 137 12115 1133.4900000000 170 12115 57 47 1132.6800000000 1134.4800000000 1.8000000000 70 9977 1.0000000000 1 1 1133.4900000000 100.0000000000 47 100 113.3829787234 False False 162 199 60 114 146 100 73 98 109 105 118 65 112 119 150 71 57 226 74 64 102 141 121 140 138 105 75 130 112 85 161 126 113 85 149 68 129 78 125 156 121 68 118 124 116 141 80 12116 1152.4100000000 170 12116 33 27 1151.6400000000 1153.3100000000 1.6700000000 74 11345 1.0000000000 1 1 1152.4100000000 100.0000000000 27 100 115.9629629629 False False 182 81 66 58 80 66 69 874 97 95 91 68 69 60 79 69 61 77 125 147 84 65 75 67 91 165 70 12117 1176.3400000000 170 12117 9 9 1175.8500000000 1177.1200000000 1.2700000000 85 12457 1.0000000000 1 1 1176.3400000000 100.0000000000 9 100 240.6666666666 False False 316 321 306 93 154 316 289 68 303 12118 1178.6400000000 170 12118 40 40 1178.0400000000 1179.3900000000 1.3500000000 86 3779 1.2500000000 1 4 1178.5800000000 1546.8241780589 40 100 3510.8250000000 False False 6084 3462 2368 2886 1161 2132 5260 638 2548 1362 1576 763 4158 8065 9406 5776 13206 7645 187 4344 3381 5308 393 7419 572 3773 1993 4265 223 1223 4709 1494 5885 5199 1309 1143 5255 2568 362 932 12119 1180.6100000000 170 12119 10 8 1179.8100000000 1181.1100000000 1.3000000000 87 14754 1.0000000000 1 1 1180.6100000000 100.0000000000 8 100 1600.5000000000 False False 12165 94 117 75 85 98 80 90 12120 1190.1800000000 170 12120 23 14 1189.1200000000 1190.9400000000 1.8200000000 89 5461 1.0000000000 2 2 1190.1800000000 100.2561899097 14 100 93.2142857142 False False 130 88 86 80 101 65 154 95 59 72 116 97 93 69 12121 1195.2700000000 170 12121 52 42 1193.9900000000 1196.2300000000 2.2400000000 91 8141 1.0000000000 1 1 1195.2700000000 100.0000000000 42 100 162.7857142857 False False 292 222 506 156 87 147 145 153 69 151 87 183 91 254 392 239 131 204 87 215 86 138 94 152 87 212 156 156 273 125 76 137 116 136 83 144 147 144 210 152 85 117 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane Alkane M000424 101 n- C12H26 InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 112-40-3 ChEBI:28817 C08374 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane A120001 101 C12H26 112-40-3 True False False 1 12122 1200.0000000000 170 12122 55 55 1199.8800000000 1200.1700000000 0.2900000000 93 4641 0.9375000000 9 16 1200.0000000000 1759.7775390249 55 100 5678.8909090909 False False 6276 6102 5433 6427 5672 5376 4856 4750 6517 5797 5346 5536 4510 6204 5188 6278 4879 5829 6273 4398 6103 6391 6324 5903 6666 5903 6747 5920 6001 5537 5236 6104 6684 5593 5807 5786 6011 4887 5694 5629 6504 5953 6470 5653 5651 5140 4866 4931 4265 4391 6024 5875 5736 5485 4822 12123 1215.3400000000 170 12123 57 51 1214.8700000000 1216.1400000000 1.2700000000 99 10653 1.0000000000 1 1 1215.3400000000 100.0000000000 51 100 128.0980392156 False False 144 257 121 137 156 83 113 115 84 113 97 75 72 78 141 60 181 150 174 160 158 162 124 183 141 121 118 176 100 170 113 154 128 149 128 72 89 162 106 80 137 186 100 102 150 127 203 62 84 131 106 12124 1226.8900000000 170 12124 22 19 1226.2600000000 1227.7000000000 1.4400000000 104 11993 1.0000000000 1 1 1226.8900000000 100.0000000000 19 100 81.5263157894 False False 95 71 64 77 103 85 101 117 75 58 57 74 78 57 72 64 109 119 73 12125 1229.7800000000 170 12125 32 31 1229.1500000000 1230.4000000000 1.2500000000 105 11041 1.0000000000 1 2 1229.7400000000 103.8244856647 31 100 90.3225806451 False False 86 62 68 66 153 86 70 81 71 162 66 66 77 72 86 73 66 98 69 93 86 78 107 73 98 161 174 65 91 96 100 12126 1241.1000000000 170 12126 23 17 1240.1300000000 1241.8300000000 1.7000000000 110 3525 0.2000000000 11 15 1241.5500000000 177.4574567519 17 100 160.4705882352 False False 268 171 190 72 67 59 414 230 71 81 103 117 232 64 228 303 58 12127 1247.7300000000 170 12127 16 10 1246.9500000000 1248.3100000000 1.3600000000 113 1317 1.0000000000 1 1 1247.7300000000 100.0000000000 10 100 86.2000000000 False False 73 86 89 60 117 101 62 90 89 95 12128 1259.5200000000 170 12128 22 19 1259.2400000000 1260.0400000000 0.8000000000 118 6256 1.0000000000 1 1 1259.5200000000 100.0000000000 19 100 68.3684210526 False False 54 65 63 75 79 64 60 77 65 74 56 77 87 77 59 62 72 64 69 12129 1273.1300000000 170 12129 49 34 1272.1200000000 1273.7500000000 1.6300000000 121 8920 1.0000000000 1 1 1273.1300000000 100.0000000000 34 100 83.6470588235 False False 87 70 79 65 86 59 80 90 135 93 57 126 69 110 72 71 73 76 112 77 108 61 85 98 72 63 78 119 98 91 80 56 76 72 12130 1286.0200000000 170 12130 19 16 1285.6500000000 1286.7800000000 1.1300000000 127 4302 0.3636363636 4 11 1285.9800000000 198.4712465983 16 100 126.5625000000 False False 64 58 265 118 131 61 172 166 174 58 64 95 156 140 150 153 12131 1296.2800000000 170 12131 44 43 1295.7300000000 1296.7400000000 1.0100000000 130 1988 0.1034482758 7 58 1296.3200000000 10478.9214900164 43 100 2898.9534883720 False False 1584 14098 679 797 2909 8022 1316 811 1625 635 15712 249 67 19351 2025 2631 1253 5259 64 1471 222 1264 685 5629 301 1336 231 1334 2241 4398 435 296 307 1233 520 2184 1041 8514 8269 1247 760 281 1369 12132 1300.0000000000 170 12132 37 33 1299.3700000000 1300.5600000000 1.1900000000 132 12419 1.0000000000 2 2 1299.9800000000 100.0000000000 33 100 201.4545454545 False False 162 66 83 54 76 146 433 114 83 138 209 485 139 566 262 110 62 255 175 111 449 239 167 73 163 431 75 466 55 99 222 350 130 12133 1305.5400000000 170 12133 52 36 1304.6700000000 1306.3100000000 1.6400000000 134 13660 1.0000000000 1 1 1305.5400000000 100.0000000000 36 100 77.7777777777 False False 73 86 82 86 54 58 73 83 68 103 75 60 104 126 70 83 81 66 68 68 66 85 71 75 83 79 66 65 79 91 93 104 84 51 70 71 12134 1344.7400000000 170 12134 62 39 1343.5900000000 1345.3500000000 1.7600000000 153 14963 1.0000000000 1 1 1344.7400000000 100.0000000000 39 100 118.9487179487 False False 118 106 63 131 91 84 80 234 59 95 76 155 209 65 87 103 279 96 165 82 72 66 112 100 130 236 70 72 73 122 83 250 102 249 74 77 71 211 91 12135 1350.1200000000 170 12135 28 26 1349.6800000000 1350.7000000000 1.0200000000 154 4251 5.0000000000 1 1 1350.1200000000 100.0000000000 26 100 97.5769230769 False False 75 82 139 55 51 72 237 243 73 83 60 54 77 105 88 61 64 63 61 71 69 163 176 159 77 79 12136 1418.4600000000 170 12136 56 50 1417.9600000000 1419.1100000000 1.1500000000 187 8140 1.0000000000 1 1 1418.4600000000 100.0000000000 50 100 93.8200000000 False False 85 124 106 86 126 107 120 97 85 55 108 59 67 109 103 106 128 71 113 100 102 75 98 114 62 75 104 97 95 70 100 81 94 81 65 95 85 72 101 72 104 92 100 106 110 115 122 93 63 93 12137 1428.5000000000 170 12137 37 29 1427.7600000000 1429.0900000000 1.3300000000 192 9578 1.0000000000 1 1 1428.5000000000 100.0000000000 29 100 65.5517241379 False False 65 69 66 72 64 95 58 56 53 72 83 61 63 57 56 52 69 74 65 52 63 62 63 61 65 87 63 80 55 12138 1442.1600000000 170 12138 66 55 1441.3000000000 1442.6000000000 1.3000000000 196 10617 1.0000000000 1 1 1442.1600000000 100.0000000000 55 100 108.9818181818 False False 87 109 106 109 120 115 128 127 86 84 104 91 73 101 130 134 141 82 63 147 143 118 122 115 136 84 124 95 108 84 118 120 136 80 130 116 129 132 109 89 121 112 116 75 115 59 105 111 115 111 102 122 125 80 100 e1c96184-edca-44c4-bb80-68492e5bf368 NA145015 A145015 101 True False False 1 12139 1455.3500000000 170 12139 55 55 1455.0900000000 1455.6000000000 0.5100000000 202 4792 1.0000000000 18 24 1455.4000000000 181.3978053045 55 100 471.7272727272 False False 463 571 598 487 497 575 537 402 547 343 478 270 407 550 543 474 610 380 190 561 545 541 433 559 543 296 568 465 521 432 548 508 529 378 548 528 627 550 436 318 530 424 554 167 439 435 242 493 585 527 513 492 489 212 487 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 12140 1462.9300000000 170 12140 49 48 1462.5300000000 1463.4000000000 0.8700000000 206 1008 0.8933333333 74 75 1462.9400000000 103.6702847568 48 100 288.5416666666 False False 136 365 291 258 299 321 333 330 204 367 322 261 291 272 301 579 231 334 349 503 311 543 275 233 260 349 290 231 226 201 265 131 243 239 210 266 256 253 290 445 200 284 320 176 345 240 200 221 12141 1476.3300000000 170 12141 9 9 1476.1800000000 1476.5500000000 0.3700000000 211 644 3.1428571428 4 7 1475.9700000000 122.8953993253 9 100 153.4444444444 False False 61 203 82 199 191 180 172 143 150 12142 1499.9500000000 170 12142 57 55 1499.6800000000 1500.2400000000 0.5600000000 221 1973 1.0000000000 1 1 1499.9500000000 100.0000000000 55 100 291.6181818181 False False 292 298 311 336 294 338 279 184 244 226 269 348 168 310 301 298 297 288 384 309 236 314 279 295 308 411 323 322 315 262 255 239 334 261 280 317 229 351 309 275 327 301 324 335 272 258 282 265 306 305 303 313 304 251 204 12143 1508.8300000000 170 12143 43 30 1508.0400000000 1510.3500000000 2.3100000000 226 6244 1.0000000000 1 1 1508.8300000000 100.0000000000 30 100 80.9000000000 False False 51 88 72 65 51 69 119 76 60 100 98 86 62 68 56 89 66 56 65 225 67 52 74 85 74 146 68 100 77 62 12144 1522.1100000000 170 12144 61 48 1521.5100000000 1522.9600000000 1.4500000000 232 8780 1.0000000000 1 1 1522.1100000000 100.0000000000 48 100 157.5416666666 False False 77 145 71 184 151 145 156 171 170 187 163 118 119 233 282 206 78 108 98 252 70 175 164 140 146 159 83 102 67 197 76 308 258 222 149 194 148 209 146 79 213 162 131 123 164 164 245 154 12145 1527.9400000000 170 12145 39 35 1527.4600000000 1528.5600000000 1.1000000000 234 4179 2.0000000000 1 2 1527.8700000000 100.0000000000 35 100 152.4571428571 False False 68 74 180 160 89 118 159 284 89 103 56 228 343 110 209 156 200 94 115 178 213 127 71 173 203 102 162 75 238 166 126 135 146 285 101 12146 1540.3200000000 170 12146 9 9 1539.7900000000 1540.5600000000 0.7700000000 242 11315 1.0000000000 1 1 1540.3200000000 100.0000000000 9 100 80.1111111111 False False 185 77 67 56 58 63 64 56 95 12147 1541.5600000000 170 12147 10 10 1541.1200000000 1541.8300000000 0.7100000000 243 12678 1.0000000000 1 1 1541.5600000000 100.0000000000 10 100 61.5000000000 False False 58 67 83 54 53 61 55 59 66 59 12148 1542.4400000000 170 12148 9 8 1542.2000000000 1543.0400000000 0.8400000000 244 13667 1.0000000000 1 1 1542.4400000000 100.0000000000 8 100 65.5000000000 False False 60 80 57 64 56 66 72 69 12149 1569.2000000000 170 12149 62 48 1568.4400000000 1570.5200000000 2.0800000000 256 14980 1.0000000000 1 1 1569.2000000000 100.0000000000 48 100 232.3750000000 False False 145 349 296 185 144 171 162 223 154 276 206 165 225 144 391 263 302 329 240 264 347 232 286 361 178 203 174 290 179 198 334 142 382 329 218 182 129 146 185 206 293 121 140 154 229 268 435 179 12150 1583.4200000000 170 12150 38 36 1582.6900000000 1583.8600000000 1.1700000000 262 2556 0.6764705882 14 34 1583.4800000000 774.9605352050 36 100 1308.9166666666 False False 1455 3180 130 1326 2119 2313 142 479 404 840 1940 2800 3400 2347 1778 285 2052 2688 266 421 1697 532 2292 107 314 471 721 1409 792 2754 1455 57 2665 1141 282 67 12151 1594.3100000000 170 12151 14 11 1594.0300000000 1594.6900000000 0.6600000000 269 7014 1.0000000000 1 1 1594.3100000000 100.0000000000 11 100 63.1818181818 False False 66 58 70 65 69 53 65 53 64 62 70 12152 1599.7000000000 170 12152 13 13 1598.9200000000 1600.2400000000 1.3200000000 272 9528 1.0000000000 1 1 1599.7000000000 100.0000000000 13 100 62.8461538461 False False 72 69 54 64 60 58 61 55 68 68 72 58 58 12153 1611.9800000000 170 12153 59 48 1611.2300000000 1612.6400000000 1.4100000000 276 10925 1.0000000000 1 1 1611.9800000000 100.0000000000 48 100 154.7083333333 False False 56 74 172 158 128 136 160 167 133 156 146 154 229 150 91 338 117 75 110 190 195 82 161 168 123 127 193 104 184 107 147 87 328 173 145 171 109 151 153 152 181 312 268 107 109 205 112 132 12154 1644.7600000000 170 12154 37 25 1644.0900000000 1645.7400000000 1.6500000000 289 853 2.0000000000 1 1 1644.7600000000 100.0000000000 25 100 81.7200000000 False False 77 93 53 80 69 65 108 90 77 91 98 66 92 55 85 81 67 65 73 72 108 77 135 93 73 12155 1665.0500000000 170 12155 49 46 1664.4900000000 1665.4100000000 0.9200000000 296 2459 11.0000000000 1 1 1665.0500000000 100.0000000000 46 100 305.3478260869 False False 91 168 636 365 270 394 225 213 217 322 344 203 449 293 395 424 94 174 164 313 406 174 541 525 227 227 491 128 121 472 80 553 399 209 342 323 276 238 227 283 492 257 285 513 357 146 12156 1698.7000000000 170 12156 23 22 1698.0100000000 1699.0100000000 1.0000000000 315 3187 0.1739130434 20 23 1698.6900000000 134.3587075328 22 100 76.8636363636 False False 100 160 93 57 71 63 67 116 58 64 61 59 105 75 53 70 62 56 68 81 70 82 12157 1707.7900000000 170 12157 53 53 1707.4700000000 1708.1400000000 0.6700000000 319 3476 2.7500000000 3 4 1707.7800000000 253.2873090325 53 100 663.3207547169 False False 764 751 565 764 663 632 536 458 716 492 616 733 356 796 763 613 758 750 713 598 742 628 553 342 753 672 758 835 670 685 776 791 707 759 500 772 746 447 709 767 751 645 741 727 479 538 748 678 637 687 574 673 629 12158 1715.8400000000 170 12158 44 34 1714.8000000000 1716.6700000000 1.8700000000 322 4905 1.0000000000 2 2 1715.9200000000 100.0000000000 34 100 80.7647058823 False False 70 58 97 73 87 54 99 94 124 116 77 100 60 75 86 106 61 55 88 100 57 143 63 83 60 77 65 62 69 70 94 96 66 61 12159 1720.5100000000 170 12159 47 42 1719.8500000000 1720.8700000000 1.0200000000 324 3108 0.7500000000 8 12 1720.4500000000 129.5230516059 42 100 130.0952380952 False False 147 76 184 90 147 120 126 190 121 185 156 104 99 67 114 143 141 298 78 68 271 181 103 147 228 111 135 136 129 55 139 131 101 141 72 96 101 119 135 95 73 111 12160 1736.8700000000 170 12160 21 17 1736.1100000000 1737.3300000000 1.2200000000 331 10174 1.0000000000 1 1 1736.8700000000 100.0000000000 17 100 73.7647058823 False False 70 65 83 78 80 92 72 84 58 77 76 72 61 80 59 87 60 12161 1745.5000000000 170 12161 49 48 1745.1800000000 1745.8400000000 0.6600000000 333 2260 6.0000000000 1 1 1745.5000000000 100.0000000000 48 100 316.0416666666 False False 310 201 377 310 327 335 384 490 316 127 372 416 313 261 228 255 324 318 345 717 128 229 252 584 391 267 392 483 257 340 452 309 213 446 296 259 255 357 235 270 250 210 313 78 335 344 233 266 12162 1752.7600000000 170 12162 44 36 1752.1300000000 1753.7900000000 1.6600000000 335 12154 1.0000000000 1 2 1752.7100000000 101.9935076675 36 100 88.5277777777 False False 120 195 78 65 67 63 87 95 71 58 76 84 104 156 68 313 62 91 67 67 96 62 109 92 64 68 66 68 97 52 67 66 101 56 69 67 12163 1757.0000000000 170 12163 57 36 1756.3500000000 1757.8300000000 1.4800000000 337 13321 1.0000000000 1 1 1757.0000000000 100.0000000000 36 100 90.6388888888 False False 71 71 67 121 96 61 105 97 95 143 145 81 77 70 127 77 76 79 104 79 97 116 74 87 152 91 67 88 56 83 98 81 72 93 85 81 12164 1767.9500000000 170 12164 47 37 1767.3500000000 1768.5700000000 1.2200000000 339 9028 1.0000000000 1 2 1767.9900000000 111.3542363615 37 100 105.2702702702 False False 89 52 76 163 70 110 107 111 118 171 140 125 144 60 128 82 82 123 102 67 127 126 99 137 162 60 90 115 75 112 84 84 127 117 62 119 79 12165 1775.0300000000 170 12165 33 23 1774.3000000000 1775.6400000000 1.3400000000 340 1855 1.0000000000 1 1 1775.0300000000 100.0000000000 23 100 80.5217391304 False False 99 78 137 71 71 70 90 67 55 132 95 62 87 94 70 99 73 63 67 68 62 83 59 12166 1792.8800000000 170 12166 33 27 1792.2700000000 1793.8400000000 1.5700000000 346 6450 1.0000000000 1 1 1792.8800000000 100.0000000000 27 100 79.1111111111 False False 68 114 91 97 71 53 128 56 95 75 67 54 60 65 95 107 60 74 73 98 67 80 71 92 74 76 75 12167 1800.1000000000 170 12167 48 47 1799.7000000000 1800.8700000000 1.1700000000 347 5044 4.0000000000 1 1 1800.1000000000 100.0000000000 47 100 422.3829787234 False False 434 279 107 539 193 326 472 413 459 563 175 404 394 591 489 489 417 452 632 139 412 455 435 472 414 223 363 266 457 389 522 414 457 579 496 485 545 548 504 370 555 520 559 402 297 325 421 12168 1802.1800000000 170 12168 20 18 1801.4800000000 1802.7600000000 1.2800000000 347 10065 1.0000000000 1 1 1802.1800000000 100.0000000000 18 100 605.6111111111 False False 198 310 336 915 465 1229 1278 539 237 82 461 1152 502 978 612 102 608 897 12169 1803.5500000000 170 12169 13 13 1803.0900000000 1803.9500000000 0.8600000000 347 11286 1.0000000000 1 1 1803.5500000000 100.0000000000 13 100 418.0000000000 False False 778 2425 98 76 69 55 140 1366 98 76 98 74 81 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 12170 1811.5800000000 170 12170 48 48 1811.3000000000 1812.5000000000 1.2000000000 348 162 0.9237288135 105 118 1811.6000000000 174.9704979557 48 100 1375.1041666666 False False 1292 1303 1407 1236 1299 1208 1296 1273 1469 1729 1286 1192 1273 1370 1973 1291 1291 1312 1272 1329 1774 1293 1572 1370 1254 1243 1282 1280 1291 1287 1240 1306 1921 1482 1296 1280 1311 1313 1724 1306 1712 1223 1256 1325 1258 1359 1598 1348 12171 1814.1100000000 170 12171 9 7 1813.8500000000 1814.5100000000 0.6600000000 348 13940 1.0000000000 1 1 1814.1100000000 100.0000000000 7 100 551.2857142857 False False 685 386 289 806 523 517 653 12172 1815.6300000000 170 12172 27 27 1814.8500000000 1816.2600000000 1.4100000000 348 286 17.0000000000 1 1 1815.6300000000 100.0000000000 27 100 1007.4074074074 False False 1115 97 1297 925 919 338 970 1272 938 1014 1181 977 1350 1063 1014 1161 1269 1027 877 1186 959 1062 1083 906 1114 1044 1042 12173 1839.6000000000 170 12173 49 47 1839.1800000000 1839.9900000000 0.8100000000 358 1902 8.0000000000 1 1 1839.6000000000 100.0000000000 47 100 403.2553191489 False False 318 314 367 488 477 421 385 233 364 625 363 604 383 430 374 445 405 439 340 308 491 543 654 367 423 423 404 338 462 446 257 335 350 348 495 530 330 261 444 296 441 554 96 412 500 300 370 12174 1848.8900000000 170 12174 65 46 1848.1200000000 1849.6000000000 1.4800000000 362 2153 3.0000000000 1 1 1848.8900000000 100.0000000000 46 100 146.0217391304 False False 194 417 236 73 80 119 155 70 165 61 85 133 144 125 114 821 188 65 82 232 93 108 113 90 110 139 157 80 222 82 166 215 84 71 85 126 208 93 129 126 79 126 76 151 122 107 12175 1857.5600000000 170 12175 48 46 1856.9900000000 1857.9500000000 0.9600000000 365 2296 2.0000000000 1 1 1857.5600000000 100.0000000000 46 100 260.0652173913 False False 321 742 416 141 88 134 119 212 111 364 140 245 284 237 112 1524 251 137 263 411 206 173 197 181 126 220 304 373 66 335 436 86 184 193 184 128 450 185 262 223 97 254 137 252 262 197 12176 1866.0000000000 170 12176 12 8 1865.5200000000 1866.6000000000 1.0800000000 370 10735 1.0000000000 1 1 1866.0000000000 100.0000000000 8 100 69.1250000000 False False 75 69 78 61 85 59 63 63 12177 1874.7100000000 170 12177 57 44 1874.1300000000 1876.0600000000 1.9300000000 372 786 2.0000000000 1 1 1874.7100000000 100.0000000000 44 100 144.8863636363 False False 228 439 230 74 69 81 56 129 79 72 111 111 82 105 831 466 72 66 189 68 72 171 61 76 123 323 213 84 166 154 64 70 107 90 67 135 106 75 116 155 71 120 113 85 12178 1900.0000000000 170 12178 55 55 1899.6600000000 1900.3000000000 0.6400000000 382 5282 31.0000000000 1 1 1900.0000000000 100.0000000000 55 100 726.0727272727 False False 831 778 778 865 717 721 657 446 704 739 693 741 497 802 674 670 868 752 772 833 752 848 775 732 745 690 657 844 799 577 605 864 766 823 686 679 851 749 761 738 740 749 820 680 775 617 598 571 737 627 763 769 751 662 596 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 12179 1916.2700000000 170 12179 20 17 1916.0300000000 1916.7200000000 0.6900000000 387 2723 0.2093023255 38 86 1916.2800000000 372.7799884616 17 100 281.0588235294 False False 569 985 241 151 139 95 393 167 181 127 115 425 510 145 112 357 66 12180 1929.7200000000 170 12180 32 27 1928.9000000000 1930.5200000000 1.6200000000 391 2685 1.0000000000 1 1 1929.7200000000 100.0000000000 27 100 67.7777777777 False False 68 53 74 59 67 75 84 62 74 67 82 58 70 70 58 61 66 70 63 73 65 54 56 96 65 79 61 12181 1939.8600000000 170 12181 49 48 1938.7800000000 1940.6700000000 1.8900000000 397 1463 59.0000000000 1 1 1939.8600000000 100.0000000000 48 100 838.1041666666 False False 1122 1253 933 753 771 821 916 1193 312 323 966 815 1205 583 278 1546 840 1330 1315 1669 329 1386 476 953 1115 1125 511 1437 657 830 727 839 265 578 625 1139 649 1102 232 1228 226 824 862 751 939 527 234 719 12182 1946.0200000000 170 12182 22 21 1945.2600000000 1946.4500000000 1.1900000000 399 398 1.7142857142 4 7 1946.0900000000 172.4292877389 21 100 158.9523809523 False False 314 626 160 104 182 69 72 224 55 85 107 89 60 231 245 77 72 61 70 346 89 12183 1977.3100000000 170 12183 53 34 1976.1500000000 1978.3800000000 2.2300000000 407 10097 1.0000000000 1 1 1977.3100000000 100.0000000000 34 100 76.8235294117 False False 99 66 70 64 71 74 84 81 70 108 72 74 97 52 69 90 72 82 71 80 95 62 64 64 80 100 65 89 79 72 83 73 77 63 12184 1997.3400000000 170 12184 48 47 1996.8000000000 1997.8100000000 1.0100000000 413 484 2.3750000000 1 8 1997.3900000000 144.8837794750 47 100 281.0851063829 False False 481 601 198 246 266 366 388 120 183 376 279 242 190 275 343 588 254 284 121 285 512 241 385 215 231 274 386 269 240 263 285 272 97 204 285 174 252 278 344 122 237 314 329 292 227 191 206 12185 2070.7700000000 170 12185 48 48 2070.4000000000 2071.1800000000 0.7800000000 438 2804 0.8369565217 77 92 2070.8100000000 166.2666736857 48 100 376.7291666666 False False 355 689 384 415 397 366 441 383 297 308 403 325 425 392 279 501 415 442 427 422 257 459 404 487 352 374 349 486 415 273 395 342 249 352 340 389 363 354 304 476 182 419 399 301 335 350 260 351 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 12186 2078.5700000000 170 12186 47 47 2078.0000000000 2079.0500000000 1.0500000000 441 3994 0.8066298342 158 181 2078.5000000000 201.7377433078 47 100 768.1063829787 False False 432 889 726 775 723 1005 822 715 617 739 831 992 771 604 1086 400 1011 998 1031 591 936 703 925 955 955 714 1179 770 576 733 389 521 686 849 928 811 821 549 1057 486 794 792 436 783 704 447 844 12187 2089.9200000000 170 12187 52 48 2089.2100000000 2090.5100000000 1.3000000000 445 902 4.0000000000 1 1 2089.9200000000 100.0000000000 48 100 197.3750000000 False False 261 507 238 211 117 216 195 220 84 195 194 218 155 197 201 229 379 207 222 144 152 205 176 243 179 183 200 210 151 248 149 293 148 121 184 179 153 156 200 237 112 144 245 117 203 185 164 147 12188 2130.2300000000 170 12188 48 48 2129.7100000000 2130.5800000000 0.8700000000 456 5335 1.0000000000 1 1 2130.2300000000 100.0000000000 48 100 173.0208333333 False False 186 194 184 160 176 170 164 172 169 169 196 157 181 162 180 187 194 177 178 199 159 213 169 174 141 179 200 186 169 150 172 175 147 141 183 187 172 203 152 212 129 184 155 163 167 151 155 162 12189 2136.7000000000 170 12189 48 48 2136.0900000000 2137.1800000000 1.0900000000 457 1631 10.8000000000 3 5 2136.7800000000 309.3471195773 48 100 7693.6458333333 False False 8338 5219 7805 8614 7838 7723 7606 7773 8218 7693 8049 7947 8233 8156 8087 6577 7239 7817 7412 6281 8109 7065 7923 6844 8021 7307 7070 8060 8100 7571 8070 8100 7986 8477 8326 7733 8056 7952 8027 6845 6351 8191 7063 7400 8189 8019 7803 8012 12190 2138.2600000000 170 12190 7 7 2138.1100000000 2138.5500000000 0.4400000000 458 4912 0.3000000000 8 10 2138.2600000000 106.2361449348 7 100 5075.5714285714 False False 4401 6074 3418 5209 4553 7105 4769 12191 2151.5500000000 170 12191 59 39 2150.5300000000 2152.5500000000 2.0200000000 462 10706 1.0000000000 1 1 2151.5500000000 100.0000000000 39 100 84.0769230769 False False 100 94 95 66 72 70 85 67 65 92 77 71 99 77 106 99 134 102 76 108 68 102 72 100 94 66 67 89 90 63 83 57 78 112 61 89 98 65 70 12192 2200.0000000000 170 12192 55 55 2199.5600000000 2200.4500000000 0.8900000000 475 2790 34.0000000000 1 1 2200.0000000000 100.0000000000 55 100 966.7636363636 False False 1050 881 999 960 872 956 943 657 970 940 803 980 676 1120 809 1058 1014 958 895 1080 941 1129 1037 1003 989 1164 1007 1145 1152 888 795 1187 947 1149 947 1022 1109 1073 1118 1061 1037 959 967 818 954 749 725 690 1022 976 939 962 1095 1046 749 12193 2216.4800000000 170 12193 28 25 2215.5400000000 2217.2300000000 1.6900000000 477 13457 1.0000000000 1 1 2216.4800000000 100.0000000000 25 100 73.7600000000 False False 80 99 61 72 53 58 86 66 89 89 115 57 79 93 64 92 61 63 81 58 66 85 56 52 69 12194 2247.5200000000 170 12194 45 45 2246.9000000000 2247.9300000000 1.0300000000 485 14617 1.0000000000 2 2 2247.5200000000 100.0000000000 45 100 527.4222222222 False False 421 888 693 514 553 652 525 610 367 560 502 683 431 458 411 135 344 304 720 655 591 456 107 665 473 494 384 747 416 927 562 623 458 645 447 559 610 380 846 574 301 437 823 416 367 12195 2263.2200000000 170 12195 10 9 2262.7800000000 2263.6700000000 0.8900000000 490 3751 1.0000000000 1 1 2263.2200000000 100.0000000000 9 100 65.1111111111 False False 67 62 84 58 66 69 69 51 60 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 12196 2278.2400000000 170 12196 49 49 2277.5900000000 2278.6800000000 1.0900000000 492 1494 0.8173913043 33 115 2278.2100000000 2044.7245715392 49 100 12157.5102040816 False False 10224 11323 12018 12440 12550 12173 13531 12978 12262 12572 14692 13652 13012 12070 11168 12816 12483 14025 13126 12902 11374 13794 13100 13752 12240 13499 13693 13602 12092 9728 13502 11267 10630 13090 12529 13243 12497 12277 10652 13190 8423 69 13016 12792 9163 13254 13690 10951 12592 12197 2283.8400000000 170 12197 48 48 2283.2100000000 2284.7800000000 1.5700000000 493 2517 44.0000000000 1 1 2283.8400000000 100.0000000000 48 100 424.8958333333 False False 322 567 387 338 448 476 517 463 369 363 474 422 430 375 337 545 430 471 497 631 342 504 387 607 337 498 424 430 433 275 448 333 340 417 385 454 425 427 353 540 245 474 486 318 447 444 320 440 202e4ec3-8441-447c-9298-cec00ed974f5 D230150 A230012 101 True False False 1 12198 2293.5000000000 170 12198 48 48 2293.0400000000 2294.1200000000 1.0800000000 499 3876 0.6666666666 11 21 2293.6100000000 370.1464806773 48 100 696.5833333333 False False 594 1202 646 661 716 621 845 719 603 638 761 720 801 693 512 918 739 851 778 942 548 862 664 932 612 761 659 849 649 521 642 578 533 657 668 716 752 616 525 900 387 751 682 508 689 707 512 596 12199 2320.0000000000 170 12199 35 29 2319.0200000000 2321.1600000000 2.1400000000 504 11403 1.0000000000 1 1 2320.0000000000 100.0000000000 29 100 73.6206896551 False False 71 84 75 68 75 74 83 65 53 70 53 66 62 58 95 88 66 82 58 66 101 64 58 108 92 89 70 66 75 12200 2326.4800000000 170 12200 8 8 2326.1600000000 2326.5700000000 0.4100000000 505 21 1.5000000000 1 4 2326.4600000000 101.6534291163 8 100 90.0000000000 False False 102 149 76 61 82 73 94 83 12201 2351.8800000000 170 12201 47 47 2351.5000000000 2352.3000000000 0.8000000000 514 3649 4.3333333333 4 9 2351.9600000000 186.5178607438 47 100 463.5319148936 False False 760 1380 1357 334 440 343 427 433 379 344 529 345 368 351 183 439 1200 281 444 487 425 497 364 586 291 419 428 490 297 586 327 617 394 287 298 357 386 328 394 444 238 432 373 648 469 290 297 12202 2400.8000000000 170 12202 49 41 2399.9700000000 2401.7000000000 1.7300000000 525 3532 0.6666666666 3 3 2400.8000000000 100.2236398670 41 100 92.3414634146 False False 57 194 120 76 103 102 70 96 77 98 82 71 145 85 196 77 65 68 95 112 83 90 61 121 96 99 83 105 93 62 104 69 100 71 90 54 94 92 69 94 67 12203 2526.0500000000 170 12203 64 48 2524.8400000000 2526.9600000000 2.1200000000 551 5431 1.0000000000 1 1 2526.0500000000 100.0000000000 48 100 124.0625000000 False False 82 238 129 90 138 115 153 153 71 72 96 96 120 87 101 151 149 318 219 158 73 228 94 238 98 80 93 243 105 80 104 76 91 121 132 141 113 98 85 164 54 82 105 102 159 91 95 74 12204 2616.6100000000 170 12204 47 47 2615.9800000000 2617.0000000000 1.0200000000 569 1120 6.2500000000 2 8 2616.6100000000 1489.6468434312 47 100 33186.2127659574 False False 35735 32947 35861 29372 31856 29271 30713 32572 35402 38230 29516 32550 32422 31577 40926 32288 35249 32103 32299 33546 38761 33047 35559 31294 30530 31488 33070 32637 35620 34477 30557 36519 37882 32874 28706 32403 29468 31955 37198 30905 29760 31174 35539 34008 30392 37947 31547 12205 2620.9300000000 170 12205 36 35 2619.1600000000 2622.4700000000 3.3100000000 569 1110 0.8181818181 6 44 2621.6300000000 2135.8547548001 35 100 18377.4571428571 False False 8827 2748 4805 23354 24269 27616 19582 13110 23987 31095 25668 1707 24374 25147 27111 27704 25769 11190 24960 13933 22983 6753 29325 10855 24275 2970 26986 24734 23322 17760 9449 12440 5892 28837 9674 0395cf9d-b000-48f1-b131-2a0fa4bbdfb7 NA A269002 101 True False False 1 12206 2657.2200000000 170 12206 50 49 2656.6500000000 2657.6200000000 0.9700000000 580 3408 0.8064516129 24 31 2657.2200000000 782.7303169165 49 100 395.5510204081 False False 444 606 370 294 427 475 544 419 285 323 426 434 372 297 482 400 569 459 393 508 408 449 308 437 338 447 344 455 296 506 556 445 379 282 285 442 312 451 298 435 121 91 400 388 412 600 360 341 269 12207 2684.4000000000 170 12207 32 24 2683.6100000000 2685.3000000000 1.6900000000 588 5914 0.5000000000 3 4 2684.5200000000 111.4234058153 24 100 73.4166666666 False False 67 75 70 72 74 75 83 71 82 66 94 85 67 66 72 74 63 71 66 69 55 105 86 54 695ee371-8df9-4915-942e-8b5ea4c7cf09 Trehalose, alpha,alpha'- Sugar (Disaccharide) M000671 101 D-, alpha-, D- alpha'- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 99-20-7 ChEBI:16551 C01083 trehalose 1a695ffd-3a06-4b79-a4c1-a600d9563358 Trehalose, alpha,alpha'-, D- (8TMS) A274002 101 C36H86O11Si8 True False False 1 12208 2719.7300000000 170 12208 49 48 2719.3100000000 2720.2700000000 0.9600000000 598 964 0.8709677419 21 31 2719.8500000000 171.6672745648 48 100 528.3750000000 False False 404 740 331 538 565 619 642 716 546 466 654 532 613 534 370 663 395 563 587 660 462 613 608 640 513 481 549 566 503 522 464 365 358 423 582 574 620 441 393 695 249 589 556 330 603 554 387 584 12209 2731.3400000000 170 12209 54 46 2730.4700000000 2732.1100000000 1.6400000000 600 2462 0.3000000000 8 10 2731.3400000000 110.6108582965 46 100 146.2391304347 False False 125 286 181 97 113 164 151 183 106 79 190 136 200 118 97 202 193 213 202 197 61 223 101 132 145 186 107 122 128 179 142 172 84 143 108 190 127 171 174 92 216 107 143 84 64 93 12210 2739.0400000000 170 12210 10 10 2738.5600000000 2739.4300000000 0.8700000000 601 2882 1.0000000000 1 1 2739.0400000000 100.0000000000 10 100 88.8000000000 False False 62 203 71 75 112 62 67 97 69 70 12211 2799.5400000000 170 12211 55 55 2799.0000000000 2800.0000000000 1.0000000000 617 6142 1.0000000000 1 2 2799.4600000000 105.4221899087 55 100 646.0909090909 False False 579 483 838 748 607 570 548 300 748 856 553 626 359 834 457 727 898 521 908 468 528 811 633 661 667 833 818 666 960 576 410 878 742 687 612 674 701 684 690 460 624 710 859 461 590 782 476 318 478 617 454 898 870 656 423 12212 3071.9500000000 170 12212 53 47 3070.8900000000 3072.9500000000 2.0600000000 670 2132 1.0000000000 1 3 3071.9500000000 103.8457405300 47 100 130.5744680851 False False 139 303 207 90 100 168 116 164 102 91 146 111 122 86 160 98 227 142 99 149 101 145 103 244 83 83 130 132 86 152 141 165 107 162 85 124 158 150 95 91 72 114 55 167 163 125 84 12213 3199.8900000000 170 12213 50 48 3199.3500000000 3200.6300000000 1.2800000000 712 9166 1.0000000000 1 1 3199.8900000000 100.0000000000 48 100 152.2291666666 False False 169 96 212 117 101 194 92 232 218 107 76 154 68 150 184 62 239 163 175 145 111 242 141 162 188 208 184 178 80 159 168 169 286 66 160 321 77 93 234 68 73 81 84 61 243 198 215 103 12214 3323.6800000000 170 12214 50 48 3323.0000000000 3324.4600000000 1.4600000000 754 2907 1.8333333333 2 6 3323.7500000000 197.2787858464 48 100 469.0833333333 False False 494 638 749 435 353 497 504 792 270 327 421 425 595 377 790 429 688 628 522 983 302 533 293 595 264 321 459 373 289 306 361 495 350 630 289 585 514 965 301 354 69 275 296 257 762 508 625 228 12215 955.6100000000 171 12215 11 8 954.9500000000 956.2300000000 1.2800000000 1 12588 1.0000000000 1 1 955.6100000000 100.0000000000 8 100 127.5000000000 False False 85 115 273 144 78 78 150 97 8ef7219c-682b-48f8-8a33-5852d4de56bd Carbodiimide Imide M000836 101 no CH2N2 InChI=1S/CH2N2/c2-1-3/h2-3H 420-04-2 ChEBI:291091 C01566 23ea8fef-5292-43be-9987-0cf3182afcba Carbodiimide (2TMS) A100005 101 C7H18N2Si2 1000-70-0 True False False 1 12216 959.7000000000 171 12216 54 54 959.5300000000 960.3200000000 0.7900000000 3 4585 1.0000000000 1 8 959.6900000000 9752.5815258906 54 100 36004.9074074074 False False 92577 163596 350987 22965 22182 16815 14698 6739 19607 11370 15977 21089 6216 20781 7652 20573 16553 20854 22182 14889 239416 23560 20105 20327 20621 23182 23782 31277 20520 21244 20460 25045 23030 58595 22148 103230 16023 16006 21997 21852 20233 18654 20482 24121 11772 17909 5192 12706 11928 71991 19011 18116 18502 12926 12217 982.9400000000 171 12217 50 39 982.0300000000 984.4700000000 2.4400000000 9 15203 1.0000000000 1 1 982.9400000000 100.0000000000 39 100 95.9487179487 False False 87 134 98 139 113 70 122 116 89 64 102 94 80 77 111 86 83 128 88 102 79 85 109 79 84 103 85 95 95 95 88 120 73 74 75 123 135 86 76 12218 995.6100000000 171 12218 63 47 995.1000000000 996.4900000000 1.3900000000 16 5423 1.0000000000 1 1 995.6100000000 100.0000000000 47 100 93.3829787234 False False 104 102 72 60 89 73 90 117 52 69 78 115 91 98 95 99 90 121 79 89 114 122 95 114 77 58 113 105 74 87 71 87 117 83 153 95 100 115 107 96 96 81 81 115 98 76 76 12219 1003.5800000000 171 12219 38 31 1003.0600000000 1004.5500000000 1.4900000000 19 6908 1.0000000000 1 1 1003.5800000000 100.0000000000 31 100 77.4838709677 False False 101 75 123 72 77 71 58 92 64 77 62 71 78 57 53 68 70 64 73 75 54 113 54 114 112 116 64 67 81 89 57 12220 1006.0800000000 171 12220 53 53 1005.4900000000 1006.4600000000 0.9700000000 20 8551 1.0000000000 1 1 1006.0800000000 100.0000000000 53 100 263.5660377358 False False 319 262 586 200 216 620 393 203 197 286 322 163 280 185 146 541 249 67 314 314 291 167 124 94 68 145 220 136 548 98 108 110 136 506 633 287 212 200 244 235 250 191 245 298 217 172 426 449 318 169 220 175 414 12221 1104.1000000000 171 12221 19 17 1103.6000000000 1104.7000000000 1.1000000000 56 4483 1.5000000000 2 2 1104.1600000000 100.0000000000 17 100 167.8235294117 False False 65 351 175 121 277 334 281 138 57 82 129 134 79 288 143 105 94 12222 1133.1900000000 171 12222 21 16 1132.7200000000 1133.8200000000 1.1000000000 70 11930 1.0000000000 1 1 1133.1900000000 100.0000000000 16 100 69.3125000000 False False 67 72 69 64 71 76 57 62 102 75 54 91 56 64 57 72 12223 1152.5200000000 171 12223 13 12 1151.9800000000 1153.3100000000 1.3300000000 74 13273 1.0000000000 1 1 1152.5200000000 100.0000000000 12 100 110.2500000000 False False 131 489 71 57 70 57 58 74 101 51 102 62 12224 1178.5200000000 171 12224 43 38 1177.9400000000 1179.3200000000 1.3800000000 86 3776 1.0000000000 1 3 1178.5200000000 166.7428449980 38 100 628.3157894736 False False 1005 603 398 557 126 411 878 497 235 279 82 738 1409 1558 1020 2156 1344 663 641 913 55 1311 124 684 363 633 71 232 785 234 995 849 286 192 863 462 96 128 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane Alkane M000424 101 n- C12H26 InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 112-40-3 ChEBI:28817 C08374 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane A120001 101 C12H26 112-40-3 True False False 1 12225 1199.9400000000 171 12225 55 55 1199.7100000000 1200.1700000000 0.4600000000 93 4641 0.9375000000 14 16 1200.0000000000 231.0565353387 55 100 746.4363636363 False False 845 776 638 856 759 704 661 680 820 773 709 723 624 835 723 771 616 736 871 580 804 879 826 843 839 768 811 736 813 651 704 759 830 766 766 773 817 623 795 755 810 789 807 756 837 706 660 699 502 566 743 797 792 727 605 12226 1221.6200000000 171 12226 8 7 1221.4000000000 1221.7000000000 0.3000000000 103 6162 1.0000000000 1 1 1221.6200000000 100.0000000000 7 100 90.8571428571 False False 137 68 80 110 76 73 92 12227 1229.8200000000 171 12227 12 10 1229.3500000000 1230.5100000000 1.1600000000 105 7685 1.0000000000 1 1 1229.8200000000 100.0000000000 10 100 75.3000000000 False False 74 88 64 55 95 60 89 101 69 58 12228 1234.5400000000 171 12228 45 45 1233.8700000000 1235.5800000000 1.7100000000 108 9152 1.0000000000 1 1 1234.5400000000 100.0000000000 45 100 669.3111111111 False False 509 977 1780 479 390 843 1004 427 773 720 334 955 290 1083 221 1095 359 431 1069 93 485 806 451 1911 289 314 193 670 1199 729 2191 131 279 265 643 178 382 598 102 954 1203 960 339 326 689 12229 1248.8300000000 171 12229 53 46 1247.9500000000 1249.6200000000 1.6700000000 113 10549 1.0000000000 1 1 1248.8300000000 100.0000000000 46 100 132.1086956521 False False 94 159 191 155 123 111 88 171 161 145 184 114 133 99 158 78 94 77 131 104 243 126 139 164 183 71 194 103 133 136 80 69 173 140 131 79 142 154 140 194 157 98 89 117 109 143 12230 1259.4500000000 171 12230 55 55 1259.1500000000 1259.9900000000 0.8400000000 118 3854 3.5000000000 2 2 1259.4400000000 100.0000000000 55 100 235.6909090909 False False 206 225 168 267 236 208 235 231 274 240 234 278 234 221 228 242 213 259 298 182 223 236 208 249 264 276 213 260 229 252 200 225 239 273 257 217 190 282 248 259 240 248 254 254 232 201 230 234 210 226 201 224 219 277 234 12231 1272.2400000000 171 12231 27 22 1271.6900000000 1273.3700000000 1.6800000000 121 7789 1.0000000000 2 2 1272.2800000000 100.0000000000 22 100 85.1363636363 False False 78 62 56 78 74 112 113 147 92 86 100 71 90 93 84 68 73 68 105 92 61 70 12232 1295.4000000000 171 12232 64 54 1294.4400000000 1296.5600000000 2.1200000000 130 1998 3.0000000000 1 1 1295.4000000000 100.0000000000 54 100 424.4629629629 False False 291 2375 215 131 409 1150 123 189 208 143 69 64 221 71 187 2397 129 249 3108 96 317 428 139 913 104 244 176 174 158 1040 138 219 124 183 308 880 151 154 140 232 139 328 98 228 192 124 157 1471 1155 251 256 123 127 225 3b685b85-c1f3-4e32-9dbc-3854162a8de1 Maleic acid Acid (Dicarboxylic) M000076 101 Z- C4H4O4 InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1- 110-16-7 CHEBI:18300 C01384 maleate 46281168-46da-4ea3-abd6-4fc3ee6997b2 Maleic acid (2TMS) A133003 101 C10H20O4Si2 23508-82-9 True False False 1 12233 1299.9400000000 171 12233 19 18 1299.6600000000 1300.6300000000 0.9700000000 132 4593 0.3750000000 6 8 1299.9700000000 155.3156698749 18 100 104.6666666666 False False 71 62 147 58 154 106 167 102 63 113 68 152 75 65 141 146 88 106 12234 1345.2600000000 171 12234 50 48 1344.7300000000 1345.6700000000 0.9400000000 153 6898 1.0000000000 1 1 1345.2600000000 100.0000000000 48 100 334.7916666666 False False 67 142 189 425 353 396 330 319 451 363 437 393 402 452 324 332 132 155 310 195 421 211 619 407 417 406 445 139 336 227 537 263 612 249 391 348 439 219 338 378 460 200 291 163 284 408 306 389 12235 1349.9600000000 171 12235 16 15 1349.4900000000 1350.3500000000 0.8600000000 154 4219 0.4210526315 19 19 1350.0000000000 113.1787105283 15 100 92.7333333333 False False 89 94 103 60 60 183 179 67 63 58 62 61 53 152 107 12236 1354.6800000000 171 12236 13 12 1354.1200000000 1355.0900000000 0.9700000000 155 9695 0.6666666666 3 3 1354.7900000000 103.3183353598 12 100 68.0833333333 False False 65 56 56 59 54 74 57 72 131 66 52 75 12237 1405.7100000000 171 12237 57 47 1404.9000000000 1406.2100000000 1.3100000000 180 11954 1.0000000000 1 1 1405.7100000000 100.0000000000 47 100 140.1489361702 False False 107 145 82 146 149 104 178 162 101 100 185 133 161 109 220 165 202 234 165 122 280 96 159 165 199 109 231 142 162 109 106 77 54 105 124 133 133 76 226 76 125 156 69 174 87 135 109 12238 1418.4200000000 171 12238 48 35 1417.8000000000 1419.1200000000 1.3200000000 187 13281 1.0000000000 1 1 1418.4200000000 100.0000000000 35 100 70.2000000000 False False 76 84 69 84 81 83 66 65 70 71 61 65 83 62 69 58 55 53 67 70 70 57 66 75 57 79 69 59 66 74 91 88 76 73 65 12239 1428.4200000000 171 12239 49 38 1427.8800000000 1429.1400000000 1.2600000000 192 14606 1.0000000000 1 1 1428.4200000000 100.0000000000 38 100 70.5263157894 False False 70 79 66 62 81 60 64 85 64 65 105 72 70 75 72 64 68 60 69 62 78 74 93 68 64 73 65 56 70 77 74 70 70 72 60 63 68 72 12240 1442.4100000000 171 12240 39 30 1441.4800000000 1443.0600000000 1.5800000000 196 5206 1.0000000000 1 1 1442.4100000000 100.0000000000 30 100 68.2333333333 False False 53 55 98 55 75 83 91 84 56 59 57 77 69 56 66 58 73 65 58 61 80 70 51 57 53 63 96 86 73 69 12241 1455.3700000000 171 12241 62 55 1454.8800000000 1455.7800000000 0.9000000000 202 4799 2.0000000000 3 3 1455.3800000000 100.0000000000 55 100 174.1090909090 False False 143 225 240 167 184 210 218 154 177 113 218 96 164 183 181 164 215 149 75 233 174 195 180 194 206 112 190 171 192 155 234 182 208 143 196 168 201 200 174 141 204 188 172 80 170 142 101 204 178 199 205 172 184 76 176 12242 1462.8200000000 171 12242 48 48 1462.5000000000 1463.2000000000 0.7000000000 206 1086 44.0000000000 1 1 1462.8200000000 100.0000000000 48 100 751.1250000000 False False 504 975 821 619 795 753 854 919 609 868 952 688 745 708 684 1337 645 916 872 1195 787 1267 663 658 654 968 773 677 617 531 707 392 644 554 594 685 633 674 673 1161 502 886 863 484 809 639 522 578 12243 1470.1600000000 171 12243 14 13 1469.8800000000 1470.4500000000 0.5700000000 210 9176 1.0000000000 1 1 1470.1600000000 100.0000000000 13 100 95.1538461538 False False 116 89 63 83 62 138 99 77 81 127 61 131 110 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 12244 1475.7400000000 171 12244 51 50 1475.3600000000 1476.4300000000 1.0700000000 211 619 0.8965517241 11 87 1475.7400000000 2503.2610712594 50 100 12413.7000000000 False False 3874 8480 6716 9609 10846 10871 5915 5850 11634 39931 8481 127 6862 7648 15888 43450 9925 158 5065 7831 5302 8114 45574 7533 18342 11445 6757 7127 15735 7051 9312 3081 10265 2582 36194 15688 11061 6737 9676 4730 37224 8098 26910 7947 9859 5243 8073 13414 33224 9226 12245 1496.6600000000 171 12245 60 39 1495.9100000000 1497.4700000000 1.5600000000 219 12622 1.0000000000 1 1 1496.6600000000 100.0000000000 39 100 89.8717948717 False False 87 87 84 100 89 75 91 65 92 71 90 71 83 125 102 121 51 121 82 100 83 98 83 92 102 91 80 85 93 83 134 56 121 89 74 69 142 75 68 12246 1501.2200000000 171 12246 10 9 1500.5600000000 1501.5800000000 1.0200000000 221 2076 0.3750000000 6 8 1501.1600000000 135.9235734952 9 100 162.4444444444 False False 212 97 74 143 280 101 293 204 58 12247 1508.0900000000 171 12247 21 18 1507.8000000000 1508.4600000000 0.6600000000 226 3614 1.0000000000 4 5 1507.9800000000 153.5893308608 18 100 106.8888888888 False False 74 87 66 70 73 134 161 77 63 78 327 77 86 67 86 174 133 91 12248 1524.0500000000 171 12248 51 38 1523.3200000000 1524.8500000000 1.5300000000 232 6118 1.0000000000 1 1 1524.0500000000 100.0000000000 38 100 97.2105263157 False False 110 65 67 62 88 142 71 123 72 190 63 62 165 129 162 94 152 102 124 57 146 78 117 65 67 137 83 72 77 84 94 85 79 118 64 85 63 80 12249 1552.6900000000 171 12249 31 28 1551.7800000000 1553.0600000000 1.2800000000 248 6955 0.6666666666 1 3 1552.6900000000 113.4640037151 28 100 77.2857142857 False False 74 123 122 74 72 68 54 57 58 67 78 145 84 82 60 67 97 59 72 90 56 77 73 67 69 85 65 69 12250 1570.3200000000 171 12250 49 48 1569.8900000000 1570.8700000000 0.9800000000 256 8433 1.0000000000 1 1 1570.3200000000 100.0000000000 48 100 258.2708333333 False False 131 172 247 165 203 337 209 453 149 206 176 209 276 144 282 632 199 776 433 347 263 431 171 188 304 403 169 756 248 257 150 223 192 156 141 233 267 248 152 272 111 247 225 146 119 213 153 213 12251 1583.5000000000 171 12251 34 32 1583.0100000000 1583.9500000000 0.9400000000 262 2560 16.0000000000 1 1 1583.5000000000 100.0000000000 32 100 417.3437500000 False False 410 992 79 414 607 661 148 117 222 486 725 970 671 519 75 633 653 84 146 471 170 639 61 142 198 376 203 832 471 780 342 58 12252 1594.3300000000 171 12252 54 45 1593.7300000000 1594.8400000000 1.1100000000 269 11184 1.0000000000 1 1 1594.3300000000 100.0000000000 45 100 121.0666666666 False False 58 187 186 83 54 148 140 130 68 115 66 174 187 68 77 164 144 131 98 171 126 133 80 148 104 101 86 97 57 68 238 149 131 163 140 69 160 129 112 70 80 144 121 175 118 12253 1599.2600000000 171 12253 58 48 1598.6900000000 1599.8200000000 1.1300000000 272 3905 1.0000000000 2 5 1599.4100000000 115.3514306153 48 100 223.8541666666 False False 130 200 270 234 266 207 126 153 282 264 240 186 118 250 306 159 176 217 165 190 294 207 279 273 220 205 259 168 365 177 266 162 165 241 329 234 287 175 379 257 180 231 162 149 215 225 325 177 12254 1612.2600000000 171 12254 30 27 1611.7400000000 1612.6900000000 0.9500000000 276 351 1.0000000000 4 5 1612.4200000000 156.5206359546 27 100 83.0740740740 False False 63 96 67 73 58 96 61 65 83 143 87 122 66 81 59 56 72 164 83 76 82 72 85 83 95 55 100 12255 1616.6600000000 171 12255 28 22 1615.9700000000 1617.1700000000 1.2000000000 277 5075 1.0000000000 1 1 1616.6600000000 100.0000000000 22 100 66.4090909090 False False 65 99 61 73 60 72 56 77 58 63 60 71 59 58 80 63 90 58 67 56 60 55 12256 1628.2400000000 171 12256 30 24 1627.7500000000 1628.6900000000 0.9400000000 282 6869 1.0000000000 1 1 1628.2400000000 100.0000000000 24 100 73.6250000000 False False 74 72 59 81 94 55 77 90 93 66 74 79 73 60 58 76 54 72 83 87 64 69 89 68 12257 1633.2900000000 171 12257 31 26 1632.7600000000 1634.0100000000 1.2500000000 284 7661 1.0000000000 1 1 1633.2900000000 100.0000000000 26 100 77.5000000000 False False 72 83 86 59 61 65 101 82 93 92 109 109 94 62 74 64 81 62 76 69 67 72 64 66 64 88 12258 1644.9100000000 171 12258 51 44 1644.0000000000 1645.5200000000 1.5200000000 289 819 0.2941176470 6 17 1644.8800000000 165.8584633479 44 100 158.1590909090 False False 205 242 74 104 178 157 195 163 75 176 145 149 74 246 217 214 217 269 70 149 73 210 138 237 77 179 113 183 175 156 64 58 82 185 126 245 63 212 231 139 211 278 108 97 12259 1665.1400000000 171 12259 49 46 1664.4700000000 1665.6500000000 1.1800000000 296 2427 8.0000000000 1 1 1665.1400000000 100.0000000000 46 100 242.2826086956 False False 103 527 240 235 299 207 166 190 260 263 209 310 237 291 348 109 161 113 217 320 119 417 368 198 211 309 102 110 60 339 73 482 324 199 242 250 245 222 179 282 365 254 215 358 289 128 12260 1681.1800000000 171 12260 57 41 1680.4300000000 1682.1000000000 1.6700000000 304 1768 2.0000000000 1 1 1681.1800000000 100.0000000000 41 100 84.5609756097 False False 164 88 102 73 94 68 95 86 77 81 97 72 66 97 84 102 88 72 97 72 66 76 81 81 67 75 70 103 71 82 72 71 125 118 63 88 63 87 87 82 64 12261 1698.6600000000 171 12261 61 54 1697.9500000000 1699.1500000000 1.2000000000 315 3194 2.0000000000 1 1 1698.6600000000 100.0000000000 54 100 180.5185185185 False False 333 519 328 161 160 196 149 201 102 142 125 85 178 73 146 179 107 226 129 63 386 185 124 183 176 165 143 224 193 181 179 185 129 196 197 300 183 238 109 156 186 230 153 134 103 118 130 152 72 213 250 219 230 124 12262 1702.4100000000 171 12262 7 7 1702.3100000000 1702.4800000000 0.1700000000 316 15126 1.0000000000 1 1 1702.4100000000 100.0000000000 7 100 66.0000000000 False False 70 67 63 64 61 67 70 12263 1707.7700000000 171 12263 53 53 1707.5700000000 1708.0600000000 0.4900000000 319 3488 49.0000000000 1 1 1707.7700000000 100.0000000000 53 100 645.3962264150 False False 617 758 719 660 671 723 551 432 586 481 555 730 323 635 814 571 698 723 691 533 734 732 685 359 752 728 733 773 621 666 699 734 626 736 700 742 700 377 657 701 758 648 529 718 448 602 755 671 622 690 698 593 548 12264 1712.0700000000 171 12264 8 8 1711.5900000000 1712.2600000000 0.6700000000 320 7554 1.0000000000 1 1 1712.0700000000 100.0000000000 8 100 147.5000000000 False False 182 151 166 116 137 165 125 138 12265 1720.4700000000 171 12265 44 43 1719.9300000000 1720.8900000000 0.9600000000 324 3108 0.7500000000 11 12 1720.4500000000 124.6618959731 43 100 122.3023255813 False False 126 62 168 93 137 126 121 175 115 177 161 97 102 56 115 133 122 270 89 74 234 190 94 140 211 93 135 140 119 62 134 57 118 128 159 55 106 57 79 95 131 114 89 12266 1725.3100000000 171 12266 40 31 1724.6700000000 1725.8200000000 1.1500000000 327 1321 0.1612903225 24 31 1725.2700000000 149.0363564694 31 100 90.8709677419 False False 77 212 97 66 75 66 59 58 82 57 81 162 90 159 64 58 153 99 64 128 103 59 94 81 53 104 90 88 84 77 77 12267 1736.9600000000 171 12267 50 48 1736.6600000000 1737.4300000000 0.7700000000 331 2608 3.4000000000 3 5 1736.9600000000 170.0324647766 48 100 332.5416666666 False False 401 842 470 319 329 293 335 397 206 314 344 312 351 291 341 408 447 423 331 162 257 424 346 349 293 355 344 369 266 342 254 343 339 215 277 341 303 260 305 356 242 308 323 344 277 270 261 283 12268 1745.5000000000 171 12268 53 48 1745.1200000000 1746.2700000000 1.1500000000 333 2241 3.5000000000 2 2 1745.4600000000 100.4512415606 48 100 230.6041666666 False False 261 198 303 200 255 228 269 382 205 72 262 289 210 175 162 195 249 236 240 545 152 174 206 410 276 181 249 386 200 212 302 244 138 304 190 211 199 214 165 225 175 171 232 90 251 192 186 198 12269 1752.9500000000 171 12269 60 49 1752.1300000000 1753.7100000000 1.5800000000 335 14490 1.0000000000 1 1 1752.9500000000 100.0000000000 49 100 132.1020408163 False False 75 148 74 142 81 95 67 168 69 200 261 82 231 72 60 71 85 110 84 419 113 67 1113 82 87 76 92 67 108 59 82 85 85 77 102 192 75 69 87 88 99 389 97 74 88 108 68 80 70 12270 1760.1100000000 171 12270 48 48 1759.8600000000 1760.5400000000 0.6800000000 338 4893 1.0000000000 1 2 1760.0700000000 171.0686226970 48 100 349.5833333333 False False 352 554 1059 442 301 377 320 211 303 290 319 322 335 353 407 463 502 276 209 447 394 279 516 390 281 317 288 247 512 235 457 333 262 371 331 312 351 180 259 245 303 379 401 315 176 281 270 253 12271 1775.1500000000 171 12271 21 16 1774.0600000000 1775.7100000000 1.6500000000 340 6798 1.0000000000 1 1 1775.1500000000 100.0000000000 16 100 69.0000000000 False False 83 56 70 54 74 63 63 95 70 67 67 67 82 56 76 61 12272 1789.2200000000 171 12272 49 48 1788.9700000000 1789.5900000000 0.6200000000 345 2690 5.0000000000 1 1 1789.2200000000 100.0000000000 48 100 293.5000000000 False False 179 304 246 304 263 306 247 327 215 298 299 324 370 307 347 352 251 373 364 209 324 339 323 334 282 273 360 323 312 229 280 210 320 261 289 301 333 277 259 379 239 302 349 164 286 326 262 267 8f5d336a-442d-434a-9fb0-e400ff74e343 Citric acid Acid (Tricarboxylic) M000069 101 no C6H8O7 InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) 77-92-9 ChEBI:30769 C00158 citrate 5cb91881-3359-4fbb-a8e4-dd2f007f01ba Citric acid (4TMS) A182004 101 C18H40O7Si4 True False False 1 12273 1802.4900000000 171 12273 46 46 1802.0800000000 1803.0900000000 1.0100000000 347 2940 0.8550724637 30 69 1802.5500000000 723.1625677470 46 100 5911.6956521739 False False 3629 4989 6798 6155 4137 4572 8860 11065 5631 5812 3812 6991 12464 4273 8086 3359 3385 3927 13087 4969 8156 7324 3118 4432 7288 4703 5043 3214 4371 2175 10008 5875 4554 4001 5654 3252 11168 4265 6583 3414 4672 6228 5327 7711 8640 4761 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 12274 1811.5900000000 171 12274 48 48 1811.2800000000 1812.5100000000 1.2300000000 348 162 0.9237288135 91 118 1811.6000000000 274.9640250583 48 100 2166.0416666666 False False 2073 2008 2089 1911 2024 1857 1992 2069 2388 2928 2060 1891 2020 2317 3306 2087 2061 2002 2026 2048 2850 1997 2682 2110 1941 1881 1991 2057 1857 2019 1922 2078 2942 2203 1982 1987 2073 2042 2975 2022 2501 1952 2018 2092 2008 2199 2582 1850 12275 1815.5800000000 171 12275 31 31 1814.4500000000 1816.3000000000 1.8500000000 348 295 11.0000000000 1 1 1815.5800000000 100.0000000000 31 100 1514.8064516129 False False 1762 160 2583 1361 1509 1341 1580 1689 1644 1339 1708 1405 1989 1939 1795 1757 1513 1327 1763 289 1648 1400 1847 626 1651 1465 1649 1579 1384 1736 1521 12276 1825.6000000000 171 12276 12 11 1825.0500000000 1825.9100000000 0.8600000000 352 4441 0.4000000000 1 5 1825.6000000000 127.4132862288 11 100 94.0909090909 False False 113 223 97 74 65 110 77 60 63 96 57 12277 1839.7700000000 171 12277 49 48 1839.2500000000 1840.4300000000 1.1800000000 358 1965 24.0000000000 1 1 1839.7700000000 100.0000000000 48 100 384.8333333333 False False 252 649 392 311 426 512 414 404 171 358 587 366 487 335 335 457 440 366 430 317 278 494 523 705 381 357 391 480 321 434 363 159 262 342 319 438 456 311 211 423 245 423 542 120 378 528 225 354 12278 1848.9600000000 171 12278 42 33 1848.1200000000 1849.5600000000 1.4400000000 362 2181 4.0000000000 1 1 1848.9600000000 100.0000000000 33 100 110.6363636363 False False 112 279 131 66 66 72 55 122 89 96 91 70 579 123 155 51 59 82 66 76 106 141 95 153 79 100 59 71 56 113 100 68 70 76037b46-b962-4873-a9ff-3ff75f8fc503 NA A187005 101 True False False 1 12279 1854.7200000000 171 12279 48 48 1854.3700000000 1855.0300000000 0.6600000000 365 2295 0.6666666666 15 24 1854.6800000000 231.1667489165 48 100 594.8333333333 False False 634 1429 669 614 600 586 613 728 411 360 731 552 674 554 442 790 630 818 674 330 420 792 544 649 607 606 607 632 481 639 632 657 393 610 513 682 542 610 317 710 259 677 718 614 560 550 323 369 12280 1870.3400000000 171 12280 60 42 1869.2700000000 1871.2700000000 2.0000000000 371 8313 1.0000000000 1 1 1870.3400000000 100.0000000000 42 100 79.4523809523 False False 101 80 70 84 110 70 93 66 58 112 84 72 72 97 118 73 66 98 93 95 67 62 61 64 87 89 77 74 67 76 72 101 96 63 79 71 65 61 76 60 86 71 12281 1874.9600000000 171 12281 60 38 1874.2400000000 1877.6400000000 3.4000000000 372 779 2.0000000000 2 2 1874.7000000000 100.0000000000 38 100 122.4736842105 False False 169 299 388 85 62 71 100 58 73 78 76 86 76 105 548 259 62 119 71 100 157 74 75 163 117 69 133 112 71 65 73 77 82 89 112 123 95 82 12282 1899.8700000000 171 12282 69 55 1899.1300000000 1900.6700000000 1.5400000000 382 11372 1.0000000000 1 1 1899.8700000000 100.0000000000 55 100 143.6181818181 False False 206 274 163 132 130 117 130 74 172 157 140 122 80 149 151 99 137 126 128 164 155 198 128 114 286 118 152 144 182 107 132 168 162 189 174 130 226 145 136 110 135 155 164 92 160 113 73 79 143 140 167 127 165 102 77 12283 1912.3500000000 171 12283 42 42 1911.9000000000 1912.8600000000 0.9600000000 386 12595 1.0000000000 1 1 1912.3500000000 100.0000000000 42 100 259.5000000000 False False 64 256 286 260 84 81 357 410 276 116 94 372 365 571 399 216 460 387 131 404 55 273 99 386 91 258 238 402 413 243 69 216 90 398 370 184 192 369 189 364 317 94 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 12284 1916.4200000000 171 12284 37 36 1916.1800000000 1917.0600000000 0.8800000000 387 2723 0.2093023255 5 86 1916.2800000000 3717.2898541983 36 100 2048.0555555555 False False 7575 15622 3753 289 181 276 1915 1577 353 772 1155 72 6177 233 441 140 2155 3022 190 1751 2538 5989 195 7464 72 152 2069 192 1381 247 322 94 4267 516 67 516 12285 1935.2900000000 171 12285 11 11 1935.1200000000 1935.6400000000 0.5200000000 394 3945 1.0000000000 1 1 1935.2900000000 100.0000000000 11 100 423.7272727272 False False 776 347 268 649 80 202 125 595 775 121 723 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 12286 1939.9700000000 171 12286 47 47 1939.2300000000 1940.6000000000 1.3700000000 397 1378 0.7956204379 110 137 1939.9200000000 318.5867448349 47 100 1560.8723404255 False False 1639 1618 1377 1483 1528 2095 2464 754 590 1830 1525 2155 1117 536 2781 1384 2684 2474 2956 620 2699 859 1769 2111 2447 1073 2814 1288 1468 1225 1444 504 1101 1348 2079 1189 2235 533 2430 416 1449 1646 1215 1722 974 411 1302 86853840-8490-4c46-9a98-0493810bcbc2 Gulonic acid Acid (Hexonic) M000598 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m1/s1 C00817 gulonate ffcc7b49-5d41-4f7b-aba3-0844d450ca1a Gulonic acid (6TMS) A196001 101 C24H60O7Si6 True False False 1 12287 1946.0200000000 171 12287 48 48 1945.4000000000 1946.6000000000 1.2000000000 399 396 0.3061224489 18 49 1946.0100000000 1626.3469123675 48 100 616.6875000000 False False 2258 5253 1238 278 260 285 542 672 255 153 490 443 449 133 162 218 1905 316 235 65 203 698 199 867 248 472 197 688 282 1758 292 1900 175 216 239 564 236 534 161 210 122 464 302 1942 365 251 140 266 12288 1961.8800000000 171 12288 27 19 1961.2100000000 1962.9600000000 1.7500000000 403 4824 0.5555555555 3 9 1961.8800000000 129.5104317004 19 100 87.5789473684 False False 102 171 184 73 106 73 61 68 117 82 88 63 78 67 75 61 81 60 54 12289 1977.2300000000 171 12289 50 48 1976.5200000000 1977.6200000000 1.1000000000 407 135 20.5000000000 1 2 1977.1800000000 126.3501154420 48 100 289.2916666666 False False 217 461 257 322 298 256 251 299 258 347 295 265 352 283 332 345 238 339 269 151 282 338 344 338 262 281 335 345 269 232 244 202 286 275 299 304 323 222 291 377 218 321 306 249 258 332 281 237 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 12290 1997.3600000000 171 12290 47 47 1996.9400000000 1997.8100000000 0.8700000000 413 453 0.8606557377 14 122 1997.3900000000 3062.9889242163 47 100 13168.3404255319 False False 22187 33341 8983 11028 11597 15332 16562 5475 10481 17821 12630 12627 9307 11849 14278 29177 15359 13160 2710 12868 22080 10766 18358 8633 13275 9862 18717 12519 14057 10466 12480 11597 7723 10162 11415 10133 10008 12281 15195 6065 10879 15506 20969 12236 10285 8954 7519 12291 2009.7600000000 171 12291 35 31 2009.2800000000 2010.6900000000 1.4100000000 418 11380 1.0000000000 1 1 2009.7600000000 100.0000000000 31 100 122.8709677419 False False 65 97 54 85 66 396 77 67 75 66 67 353 88 98 135 104 90 102 74 74 158 199 65 89 53 104 453 61 85 109 200 12292 2026.4900000000 171 12292 53 48 2025.9100000000 2027.2300000000 1.3200000000 423 3822 0.5000000000 3 4 2026.5500000000 272.9113730894 48 100 150.6041666666 False False 124 209 169 155 131 128 160 143 118 191 185 91 159 142 180 184 103 161 131 105 162 243 236 164 112 156 182 137 158 93 161 87 144 158 134 137 117 151 179 194 106 140 234 144 130 140 151 110 12293 2044.1600000000 171 12293 62 55 2043.2000000000 2044.7600000000 1.5600000000 429 3746 2.0000000000 1 1 2044.1600000000 100.0000000000 55 100 150.7090909090 False False 87 83 146 165 138 157 151 112 113 207 189 171 111 154 120 88 141 118 164 105 155 135 141 133 146 143 92 647 154 160 132 134 107 153 141 156 134 137 154 156 119 162 177 136 112 165 176 148 150 139 153 130 153 165 174 12294 2070.8400000000 171 12294 48 48 2070.3900000000 2071.2500000000 0.8600000000 438 2804 0.8369565217 71 92 2070.8100000000 199.8592913765 48 100 452.2083333333 False False 430 812 454 479 463 387 527 452 364 423 436 387 482 419 353 605 447 537 539 568 339 583 468 624 342 492 492 578 474 352 416 422 297 357 410 496 420 455 320 527 264 479 472 411 452 433 320 447 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 12295 2078.5800000000 171 12295 48 48 2077.6500000000 2079.1100000000 1.4600000000 441 3994 0.8066298342 138 181 2078.5000000000 288.5602691782 48 100 1085.0625000000 False False 664 1350 560 1048 996 1006 1399 1242 909 952 1033 1205 1466 1189 838 1396 589 1544 1280 1509 860 1315 1106 1216 1456 1361 1093 1603 1126 783 1093 586 784 985 1217 1292 1173 1054 870 1547 632 1193 1003 573 1069 1073 684 1161 12296 2088.7700000000 171 12296 57 47 2088.2400000000 2089.5800000000 1.3400000000 445 893 1.5000000000 1 2 2088.8100000000 101.4828842612 47 100 252.1702127659 False False 527 1074 156 476 228 347 244 217 276 123 423 146 223 185 102 159 706 234 132 157 279 145 236 274 184 260 261 345 152 202 403 255 118 176 165 152 130 154 187 143 159 412 362 131 174 143 115 12297 2130.1900000000 171 12297 49 48 2129.7100000000 2130.9200000000 1.2100000000 456 2654 3.0000000000 1 1 2130.1900000000 100.0000000000 48 100 224.7708333333 False False 256 215 232 215 180 218 233 237 238 204 219 213 239 207 195 222 270 227 240 255 235 282 227 232 202 250 246 232 257 164 231 248 200 195 214 223 232 243 209 255 165 226 196 196 241 233 204 236 12298 2136.7300000000 171 12298 48 48 2136.1800000000 2137.1800000000 1.0000000000 457 1624 0.9180327868 47 61 2136.8000000000 220.8808349437 48 100 10388.0000000000 False False 11605 6812 10146 11001 10667 10920 10279 11250 11058 11364 10235 10686 10936 10472 11715 9234 9800 10097 9438 9053 11040 10561 11450 9616 10806 9905 10027 9597 10438 9950 10372 11282 9659 11318 11038 10808 10818 10750 10443 9182 7746 10585 9538 10532 11434 11353 11040 10568 12299 2138.3400000000 171 12299 7 7 2137.8900000000 2138.5500000000 0.6600000000 458 4918 2.0000000000 1 1 2138.3400000000 100.0000000000 7 100 7572.2857142857 False False 9967 6800 8013 5557 9051 7013 6605 12300 2151.4200000000 171 12300 36 23 2150.1700000000 2152.4100000000 2.2400000000 462 12152 1.0000000000 2 2 2151.4300000000 100.2889812805 23 100 70.1739130434 False False 103 73 62 65 72 65 52 61 64 70 89 63 60 102 70 78 54 57 74 58 75 75 72 12301 2199.8500000000 171 12301 75 55 2198.7400000000 2200.8900000000 2.1500000000 475 14930 1.0000000000 1 1 2199.8500000000 100.0000000000 55 100 123.4181818181 False False 93 135 144 166 116 92 134 81 115 76 120 105 83 115 132 92 127 124 143 131 138 133 147 112 165 139 139 132 144 112 86 131 132 162 99 147 142 122 152 107 130 147 123 142 110 98 91 111 125 110 143 108 161 114 110 12302 2216.4400000000 171 12302 17 14 2215.4600000000 2216.8800000000 1.4200000000 477 5479 0.6666666666 2 3 2216.3000000000 107.1830029883 14 100 72.9285714285 False False 79 59 63 73 57 67 70 77 89 97 83 70 66 71 12303 2240.7400000000 171 12303 7 7 2240.4700000000 2241.0800000000 0.6100000000 483 3272 0.6000000000 2 5 2241.1700000000 224.2018864382 7 100 274.0000000000 False False 180 303 263 325 321 333 193 12304 2243.0700000000 171 12304 46 46 2242.5900000000 2243.5800000000 0.9900000000 483 3317 14.0000000000 1 1 2243.0700000000 100.0000000000 46 100 1184.3695652173 False False 1242 1241 1150 1189 1222 1236 1493 908 1393 1392 922 1226 1176 1267 1526 1158 1310 1295 1398 1624 1051 1130 950 1298 1315 1143 1081 1065 1115 887 1324 1055 927 1236 973 1252 1184 1357 870 934 1202 899 1136 1375 1313 1041 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 12305 2278.1100000000 171 12305 49 49 2277.5700000000 2278.6000000000 1.0300000000 492 1494 0.8173913043 56 115 2278.2100000000 1017.8687692909 49 100 5943.1836734693 False False 5515 5890 6130 6275 6042 5624 6778 6229 5929 6413 6295 6395 6725 6034 5655 6496 6354 6352 6569 5986 5885 6808 6044 6556 5732 6203 6549 6678 6460 4786 6528 5335 5491 6173 6281 6141 6166 6188 5738 6272 4432 65 6121 6416 4368 6556 6042 5629 5887 12306 2283.8500000000 171 12306 47 47 2283.1100000000 2284.3900000000 1.2800000000 493 2532 17.0000000000 1 1 2283.8500000000 100.0000000000 47 100 450.9148936170 False False 357 361 406 507 482 532 431 437 448 520 397 459 458 415 683 470 514 453 679 445 546 421 566 409 548 476 479 469 273 369 347 331 450 441 507 427 465 365 593 277 516 473 320 475 393 366 437 12307 2293.5700000000 171 12307 53 48 2292.6800000000 2294.1400000000 1.4600000000 499 3871 3.2500000000 4 4 2293.5100000000 100.0000000000 48 100 173.5000000000 False False 136 287 116 180 188 167 202 147 151 162 213 191 194 169 103 220 153 189 194 247 124 237 181 220 182 209 188 208 162 107 164 122 138 174 171 173 194 171 133 228 92 180 211 138 158 164 135 155 12308 2326.6100000000 171 12308 19 18 2325.8300000000 2327.3900000000 1.5600000000 505 14 1.1000000000 9 10 2326.5400000000 108.9509269169 18 100 135.1111111111 False False 75 88 108 241 147 77 254 133 110 158 75 181 104 89 232 70 96 194 12309 2352.0000000000 171 12309 48 48 2351.5000000000 2352.3900000000 0.8900000000 514 3649 4.3333333333 3 9 2351.9600000000 202.8925943393 48 100 508.5833333333 False False 873 1507 1558 326 485 329 419 441 443 392 519 285 397 332 219 494 1400 492 501 586 445 585 487 660 282 466 470 540 301 696 347 762 399 263 340 393 439 348 421 485 258 530 425 761 245 479 277 310 416519bb-55ee-4191-9e7b-504a4dcb663f NA A243002 101 True False False 1 12310 2401.0600000000 171 12310 22 19 2400.2700000000 2401.6100000000 1.3400000000 525 3529 0.0909090909 28 33 2400.8900000000 115.2813014486 19 100 73.9473684210 False False 135 106 63 52 61 56 58 66 78 124 67 80 57 92 80 62 57 54 57 12311 2564.7200000000 171 12311 23 18 2563.8400000000 2565.8300000000 1.9900000000 559 7707 1.0000000000 1 1 2564.7200000000 100.0000000000 18 100 70.2777777777 False False 75 74 56 55 67 69 68 84 61 64 53 86 53 89 81 66 84 80 12312 2616.6100000000 171 12312 48 48 2615.9800000000 2617.0900000000 1.1100000000 569 1211 37.0000000000 1 2 2616.6400000000 1645.5293710983 48 100 18158.1041666667 False False 19978 18247 19366 16212 18736 17102 16910 17882 20534 21203 16127 109 18184 17786 17574 23528 17742 19215 17880 17633 18351 20802 17982 19923 17276 16871 17346 19304 18083 19643 18878 17809 20228 21210 18222 16337 17836 17274 17652 20656 16978 16357 17362 19498 18928 17686 22635 18514 12313 2619.5200000000 171 12313 8 8 2619.1600000000 2619.7300000000 0.5700000000 569 1128 0.4761904761 12 21 2619.6400000000 371.1234833271 8 100 12995.7500000000 False False 4821 15595 7755 18977 16436 14291 7324 18767 12314 2620.2700000000 171 12314 10 10 2620.0400000000 2620.8100000000 0.7700000000 569 1112 2.0000000000 1 1 2620.2700000000 100.0000000000 10 100 5271.3000000000 False False 1645 10440 1016 9998 5955 3711 1590 5583 5061 7714 12315 2621.7000000000 171 12315 17 17 2621.3400000000 2622.4700000000 1.1300000000 569 1235 15.0000000000 1 1 2621.7000000000 100.0000000000 17 100 12274.1764705882 False False 5702 13267 13234 13372 14327 13294 14053 14367 13730 14623 4966 13565 12378 13632 10377 10510 13264 12316 2657.2300000000 171 12316 54 49 2656.6100000000 2657.8600000000 1.2500000000 580 3413 11.5000000000 2 2 2657.2200000000 100.0000000000 49 100 243.9795918367 False False 250 399 271 145 248 313 278 269 171 207 250 260 235 189 271 244 357 292 231 339 229 272 173 250 204 292 218 290 162 315 324 314 247 172 158 307 178 282 163 258 72 86 210 235 249 426 233 244 173 12317 2684.6100000000 171 12317 53 40 2683.7300000000 2685.5500000000 1.8200000000 588 6426 1.0000000000 1 1 2684.6100000000 100.0000000000 40 100 97.7000000000 False False 123 136 100 106 117 108 76 75 66 88 94 100 63 108 92 136 93 102 116 111 106 61 106 86 106 100 115 111 88 75 120 63 124 70 76 95 155 59 90 92 12318 2697.7700000000 171 12318 14 11 2697.4000000000 2698.6000000000 1.2000000000 593 5709 1.0000000000 1 1 2697.7700000000 100.0000000000 11 100 75.7272727272 False False 79 77 69 81 89 79 62 73 74 93 57 12319 2719.8900000000 171 12319 50 48 2719.3000000000 2720.5800000000 1.2800000000 598 997 15.0000000000 1 1 2719.8900000000 100.0000000000 48 100 310.7916666666 False False 234 445 166 316 359 358 382 396 315 286 366 337 336 317 246 444 244 379 337 348 275 335 355 363 354 282 288 307 315 288 261 178 223 218 367 351 327 274 252 428 182 373 303 194 337 318 215 344 12320 2731.4900000000 171 12320 55 41 2730.4600000000 2732.3200000000 1.8600000000 600 2464 0.1250000000 11 32 2731.2900000000 210.6274478373 41 100 108.0975609756 False False 112 195 116 72 99 112 101 129 133 95 139 76 63 141 142 152 140 121 159 70 92 92 135 61 75 96 119 98 115 101 58 112 79 113 112 81 164 96 93 101 72 92539660-12ad-4c0d-9dea-43d836c92998 NA A279007 101 True False False 1 12321 2798.7500000000 171 12321 55 55 2798.1200000000 2799.2000000000 1.0800000000 617 425 0.7857142857 11 28 2798.7500000000 626.3483001787 55 100 4701.1636363636 False False 4186 2751 5668 4991 4038 4213 4180 1096 6013 6626 3964 4899 2123 7694 649 5778 7473 2280 9463 2483 4252 5998 4394 4732 5968 6027 6274 4614 7732 3359 1836 5302 6642 4160 1611 6916 5703 6854 4043 3540 5181 5278 6228 3983 3661 5816 4315 893 4217 3957 1386 7893 8157 5016 2058 12322 2817.2800000000 171 12322 43 37 2816.4800000000 2818.0600000000 1.5800000000 620 10971 1.0000000000 1 1 2817.2800000000 100.0000000000 37 100 163.6756756756 False False 266 111 78 66 180 333 312 164 121 178 90 293 294 78 79 259 59 67 108 224 118 107 288 120 170 140 127 303 96 111 98 97 80 202 91 148 400 12323 2826.1600000000 171 12323 65 47 2824.6600000000 2827.5300000000 2.8700000000 625 5611 0.2000000000 3 10 2826.1500000000 314.5895035581 47 100 153.1063829787 False False 212 84 88 85 216 61 100 214 363 80 63 206 120 99 261 372 66 105 156 182 137 232 223 227 60 228 118 85 146 148 98 223 286 170 153 69 86 58 148 159 76 75 210 107 123 266 152 12324 2869.1100000000 171 12324 32 28 2868.1200000000 2870.0800000000 1.9600000000 637 11468 1.0000000000 2 2 2868.9300000000 100.0000000000 28 100 107.4285714285 False False 136 106 129 211 58 89 131 212 54 97 77 110 164 89 96 55 73 81 100 198 87 77 113 131 95 66 62 111 12325 3071.9100000000 171 12325 52 47 3071.1100000000 3072.7700000000 1.6600000000 670 2115 0.0975609756 6 41 3071.9000000000 287.8432187070 47 100 141.7021276595 False False 182 322 227 105 70 111 128 203 104 113 134 91 117 135 174 124 271 156 110 163 112 185 114 241 103 74 139 154 114 159 127 150 135 194 117 126 146 172 90 103 99 121 90 179 150 142 84 12326 3323.6600000000 171 12326 48 46 3323.1000000000 3324.2500000000 1.1500000000 754 2919 6.5000000000 2 2 3323.7400000000 100.0000000000 46 100 355.2173913043 False False 390 552 542 308 272 423 346 632 186 224 288 302 437 276 543 295 491 474 343 682 231 314 228 417 204 233 405 324 208 279 321 316 300 460 230 414 376 617 214 238 226 192 586 399 449 153 8ef7219c-682b-48f8-8a33-5852d4de56bd Carbodiimide Imide M000836 101 no CH2N2 InChI=1S/CH2N2/c2-1-3/h2-3H 420-04-2 ChEBI:291091 C01566 23ea8fef-5292-43be-9987-0cf3182afcba Carbodiimide (2TMS) A100005 101 C7H18N2Si2 1000-70-0 True False False 1 12327 959.6800000000 172 12327 54 54 959.4800000000 960.3200000000 0.8400000000 3 4585 1.0000000000 2 8 959.6900000000 1726.5664165855 54 100 6423.6481481481 False False 16726 30484 61788 4020 3976 2974 2582 1178 3430 1913 2699 3646 1079 3697 1320 3610 2793 3657 3759 2717 43073 4246 3508 3635 3718 4063 4012 5583 3676 3692 3686 4471 4218 10876 3919 17702 2800 2818 3881 4066 3510 3312 3659 4199 2055 3245 903 2260 2182 13586 3410 3327 3139 2399 12328 1006.1100000000 172 12328 35 30 1005.5900000000 1006.7100000000 1.1200000000 20 12032 1.0000000000 1 1 1006.1100000000 100.0000000000 30 100 86.0666666666 False False 86 128 131 57 105 120 99 76 111 63 77 76 84 124 59 70 72 77 85 74 76 78 67 80 69 99 108 86 73 72 12329 1075.5200000000 172 12329 7 7 1075.2100000000 1075.7100000000 0.5000000000 46 10854 1.0000000000 1 1 1075.5200000000 100.0000000000 7 100 70.1428571428 False False 92 73 59 69 61 71 66 12330 1104.2700000000 172 12330 17 15 1103.7800000000 1104.6200000000 0.8400000000 56 4480 0.8000000000 4 5 1104.1800000000 114.9154402636 15 100 113.4000000000 False False 222 100 65 151 210 156 90 69 80 58 81 181 73 84 81 12331 1146.3900000000 172 12331 19 16 1145.7800000000 1147.0100000000 1.2300000000 72 10373 1.0000000000 2 2 1146.3000000000 100.0000000000 16 100 73.7500000000 False False 66 161 77 65 63 59 67 76 73 76 58 61 72 61 69 76 12332 1162.3300000000 172 12332 58 55 1161.9800000000 1162.8900000000 0.9100000000 78 4723 0.7142857142 4 7 1162.3000000000 388.2847017827 55 100 178.2727272727 False False 126 146 92 158 171 131 140 223 155 167 221 337 215 129 213 162 116 184 354 133 223 127 126 139 145 307 144 191 125 188 105 154 130 219 148 158 147 260 199 208 132 147 132 275 189 186 347 228 103 79 180 118 164 317 192 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline 9605bd7c-d569-4828-ad7f-6ed100146953 Proline (1TMS) A117006 101 C8H17NO2Si True False False 1 12333 1178.6100000000 172 12333 40 40 1178.0400000000 1179.2800000000 1.2400000000 86 3774 0.8275862068 2 29 1178.6000000000 5178.1424772538 40 100 37644.1250000000 False False 65192 40174 29786 30628 13484 24282 54170 8487 30790 17320 18862 11178 43299 83140 92243 57514 120057 79649 9127 43407 34891 52887 10691 74921 11394 38805 23566 46659 7603 16374 50323 19388 54831 53538 16820 15401 57620 25464 9213 12587 12334 1180.2800000000 172 12334 8 8 1179.9100000000 1180.7600000000 0.8500000000 87 9262 1.0000000000 1 1 1180.2800000000 100.0000000000 8 100 16401.6250000000 False False 121337 1477 1513 1713 748 1747 1367 1311 12335 1182.7300000000 172 12335 7 7 1182.3900000000 1183.1000000000 0.7100000000 88 8647 1.0000000000 1 1 1182.7300000000 100.0000000000 7 100 90.0000000000 False False 109 110 119 52 75 104 61 12336 1188.3900000000 172 12336 52 36 1187.5900000000 1189.3700000000 1.7800000000 89 12691 1.0000000000 1 1 1188.3900000000 100.0000000000 36 100 96.9166666666 False False 59 67 146 117 60 111 72 83 126 98 76 100 76 51 70 103 100 99 119 56 84 108 140 83 87 137 95 145 95 80 132 140 102 130 76 66 12337 1195.8500000000 172 12337 41 25 1195.0600000000 1197.0600000000 2.0000000000 91 3757 2.0000000000 1 1 1195.8500000000 100.0000000000 25 100 90.8000000000 False False 69 74 71 94 116 62 65 76 175 132 115 60 123 54 91 136 61 76 114 79 68 78 82 97 102 12338 1200.0500000000 172 12338 19 16 1199.7700000000 1200.6900000000 0.9200000000 93 15282 1.0000000000 1 1 1200.0500000000 100.0000000000 16 100 73.3750000000 False False 91 84 56 57 72 79 100 77 57 65 79 81 59 64 68 85 12339 1234.5000000000 172 12339 37 33 1233.7800000000 1235.3500000000 1.5700000000 108 13502 1.0000000000 1 1 1234.5000000000 100.0000000000 33 100 154.3636363636 False False 86 177 304 94 58 137 163 91 140 123 66 183 225 166 74 97 201 61 80 117 92 349 135 223 155 419 126 70 202 260 173 104 143 12340 1240.9800000000 172 12340 48 39 1240.1000000000 1241.5600000000 1.4600000000 110 7004 1.0000000000 1 1 1240.9800000000 100.0000000000 39 100 68.6410256410 False False 76 60 54 54 78 61 62 80 97 76 104 57 54 60 65 60 89 64 88 94 63 56 77 67 65 61 65 79 53 69 68 56 53 88 58 73 65 69 59 12341 1253.0500000000 172 12341 47 46 1252.3900000000 1253.5300000000 1.1400000000 114 4380 32.0000000000 1 1 1253.0500000000 100.0000000000 46 100 245.1521739130 False False 194 165 320 240 217 140 335 184 88 310 307 236 209 159 256 312 367 259 302 104 377 245 282 299 304 254 406 253 152 322 194 107 337 219 324 270 277 385 94 193 175 162 357 260 127 198 587ce5aa-008a-469c-ab39-82cc4d0ca779 Ethanolamine Alcohol (Amino) M000096 101 no C2H7NO InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 141-43-5 ChEBI:16000 C00189 ethanolamine 3771176a-f95b-494a-8172-e57260ac372c Ethanolamine (3TMS) A128002 101 C11H31NOSi3 5630-81-9 True False False 1 12342 1259.4200000000 172 12342 55 55 1259.1700000000 1259.7400000000 0.5700000000 118 3853 1.0000000000 10 18 1259.4500000000 424.8555476373 55 100 3253.8909090909 False False 2812 3489 2487 3719 3286 2939 2868 3293 3259 3206 3120 3774 3223 2713 3233 3066 2791 3554 4506 2801 3286 2986 2887 3116 3264 4178 3146 3363 3232 3322 2880 3491 3190 3764 3204 3026 2718 3907 3591 3669 3066 3635 3192 3761 3419 2780 3547 3099 2857 2876 2888 3060 3143 4147 3135 12343 1296.3100000000 172 12343 47 41 1295.5500000000 1296.9700000000 1.4200000000 130 1997 2.0000000000 1 2 1296.2900000000 401.4312595791 41 100 784.3658536585 False False 363 332 3387 181 283 783 2029 443 280 430 165 3584 99 4655 522 814 337 1311 394 75 401 258 1476 86 359 327 650 1159 122 86 158 356 172 556 407 2116 1893 337 239 79 455 b72ba06c-60e9-4a83-a24a-a2d7f465bb65 Glycine Acid (Amino) M000031 101 no C2H5NO2 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) 56-40-6 ChEBI:15428 C00037 glycine 4ca0f2ad-18d5-4044-8350-504ffe609b2c Glycine (3TMS) A133001 101 C11H29NO2Si3 5630-82-0 True False False 1 12344 1302.0400000000 172 12344 50 49 1301.5500000000 1302.5800000000 1.0300000000 132 4404 0.7333333333 15 15 1302.0300000000 100.0000000000 49 100 362.0204081632 False False 271 586 521 255 266 262 582 387 272 147 325 203 379 215 194 723 76 323 277 510 522 163 336 195 337 319 534 197 379 216 296 318 333 155 273 267 347 243 605 139 360 130 406 518 2023 271 262 193 628 37e8fffb-70da-4399-b724-476bd8715ef0 Succinic acid Acid (Dicarboxylic) M000074 101 C4H6O4 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) 110-15-6 ChEBI:15741 C00042 succinate 1f4c55c2-6f41-4b79-b994-aacdf9d87c19 Succinic acid (2TMS) A134001 101 C10H22O4Si2 40309-57-7 True False False 1 12345 1309.2200000000 172 12345 54 53 1308.8800000000 1309.6700000000 0.7900000000 136 1808 0.7500000000 3 24 1309.2200000000 861.3514509822 53 100 2255.8490566037 False False 2130 3280 2295 1920 1952 2396 1945 140 2020 2434 5349 105 1703 121 2379 1685 2485 4496 1680 119 3113 2301 1673 2029 6174 1941 2934 2697 1466 1499 2749 2239 2026 1485 1723 1526 4236 2419 2106 1663 2039 1398 5240 1974 3760 86 1744 1944 2264 2004 2120 4048 2306 12346 1345.1600000000 172 12346 31 26 1344.6200000000 1346.1800000000 1.5600000000 153 12912 1.0000000000 1 1 1345.1600000000 100.0000000000 26 100 69.3846153846 False False 61 70 77 54 68 75 93 80 63 60 105 83 66 70 66 61 60 61 59 69 72 64 65 55 86 61 12347 1350.0800000000 172 12347 48 48 1349.7800000000 1350.4000000000 0.6200000000 154 4231 9.5000000000 3 4 1350.0500000000 361.1811629272 48 100 1038.8541666666 False False 466 832 1603 565 609 1548 2252 732 753 252 1728 915 4433 458 209 4165 539 763 965 1794 258 696 519 1059 716 1477 489 741 448 687 1598 792 1182 693 456 687 577 1439 192 639 294 2933 2861 638 745 603 187 678 12348 1375.2500000000 172 12348 33 30 1375.0100000000 1375.9900000000 0.9800000000 163 4120 0.1250000000 6 24 1375.2600000000 293.7885009337 30 100 135.4333333333 False False 70 222 82 161 226 163 116 309 63 342 54 56 72 118 64 126 85 149 95 63 170 99 220 85 109 54 316 226 57 91 12349 1408.5900000000 172 12349 74 47 1407.4300000000 1409.3300000000 1.9000000000 181 9457 1.0000000000 1 1 1408.5900000000 100.0000000000 47 100 94.1063829787 False False 85 89 103 64 115 111 104 87 110 58 101 81 87 90 110 91 71 94 120 109 76 70 67 92 92 117 76 101 96 141 81 78 76 62 116 103 89 108 103 135 117 102 93 87 112 68 85 12350 1418.4400000000 172 12350 51 51 1418.1000000000 1418.7400000000 0.6400000000 187 1820 0.8000000000 3 5 1418.3900000000 115.3423236872 51 100 307.7450980392 False False 323 368 408 209 302 313 400 366 288 287 257 366 316 434 258 391 163 398 426 382 349 326 409 64 248 174 316 296 386 164 360 170 404 242 406 333 244 161 303 225 349 264 334 102 427 342 403 408 280 243 308 12351 1421.2300000000 172 12351 20 20 1420.7600000000 1421.5600000000 0.8000000000 188 6975 1.0000000000 1 2 1421.2000000000 137.2965780687 20 100 325.6000000000 False False 165 99 746 94 146 214 754 932 61 353 138 217 123 165 90 63 681 407 215 849 12352 1428.3900000000 172 12352 55 55 1428.1000000000 1428.8200000000 0.7200000000 192 5735 1.6666666666 2 3 1428.3900000000 105.3046173860 55 100 255.9818181818 False False 254 301 294 303 294 313 277 255 286 140 245 172 273 246 304 195 324 231 136 244 281 270 241 309 312 204 249 238 299 254 263 233 285 233 240 263 299 339 255 237 284 209 287 150 233 222 240 303 310 284 241 237 254 161 273 12353 1442.0400000000 172 12353 66 49 1441.3900000000 1442.7700000000 1.3800000000 196 14818 1.0000000000 1 1 1442.0400000000 100.0000000000 49 100 83.5714285714 False False 63 80 85 85 90 73 99 67 65 68 81 70 82 98 121 72 123 84 83 97 77 77 73 90 79 94 101 92 81 74 115 104 91 92 73 72 77 73 61 96 71 85 78 95 65 79 89 78 77 12354 1455.3300000000 172 12354 55 55 1454.9700000000 1455.5600000000 0.5900000000 202 13517 1.0000000000 1 1 1455.3300000000 100.0000000000 55 100 1947.0727272727 False False 2510 1289 2649 1559 2032 2254 2647 2246 2193 1639 2489 584 2222 1886 2882 1832 2318 1242 485 2490 3270 2089 1620 2307 3219 949 2149 1429 1702 1947 2349 1678 1783 1076 2695 2206 2647 2314 1219 1472 1686 1999 2168 376 1972 2453 714 2644 2281 2228 2506 2349 1924 584 1637 12355 1462.9300000000 172 12355 49 49 1462.7000000000 1463.2600000000 0.5600000000 206 6896 1.0000000000 1 1 1462.9300000000 100.0000000000 49 100 760.4081632653 False False 451 1379 742 853 722 884 702 683 494 818 824 768 800 849 831 1246 792 1013 704 682 984 1048 853 821 530 738 968 875 618 537 629 420 835 718 695 754 680 687 892 982 62 602 761 645 682 699 807 731 770 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 12356 1475.7300000000 172 12356 50 49 1475.3500000000 1476.3900000000 1.0400000000 211 619 0.8965517241 56 87 1475.7400000000 389.6763933567 49 100 1717.8979591836 False False 556 1194 886 1295 1501 1444 812 796 1623 5374 1181 74 955 1049 2280 5809 1299 722 1116 722 1080 6197 982 2624 1571 940 980 2111 942 1337 443 1376 357 4867 2109 1373 951 1250 679 5124 1075 3526 1086 1207 670 1096 1786 4554 1196 12357 1498.0100000000 172 12357 22 18 1496.8800000000 1498.4300000000 1.5500000000 220 10123 1.0000000000 1 1 1498.0100000000 100.0000000000 18 100 157.4444444444 False False 70 87 213 674 98 62 58 99 58 75 92 162 133 387 89 58 251 168 12358 1501.2200000000 172 12358 10 9 1500.4900000000 1501.7700000000 1.2800000000 221 2076 0.3750000000 8 8 1501.1600000000 100.0000000000 9 100 127.3333333333 False False 153 77 66 126 187 66 85 223 163 12359 1508.1000000000 172 12359 38 36 1507.7400000000 1508.3600000000 0.6200000000 226 3622 3.0000000000 1 4 1508.0900000000 489.7505880913 36 100 274.7500000000 False False 277 269 122 316 349 153 146 302 148 529 130 654 99 131 115 309 137 189 188 260 70 293 73 1344 232 79 283 241 140 136 310 661 516 128 407 155 12360 1521.8600000000 172 12360 11 8 1521.6200000000 1522.3500000000 0.7300000000 232 14365 1.0000000000 1 1 1521.8600000000 100.0000000000 8 100 70.8750000000 False False 85 59 65 87 60 62 94 55 12361 1523.9400000000 172 12361 49 45 1523.0800000000 1524.5400000000 1.4600000000 232 13048 1.0000000000 1 1 1523.9400000000 100.0000000000 45 100 359.4000000000 False False 516 1034 100 97 95 72 126 141 268 104 387 369 104 121 164 1814 1875 152 1257 226 202 88 1424 101 117 222 1504 143 663 79 226 202 192 130 127 147 72 227 66 57 229 202 353 238 140 12362 1527.9400000000 172 12362 41 41 1527.4600000000 1528.3200000000 0.8600000000 234 4159 0.5000000000 3 4 1527.9400000000 637.9157916352 41 100 332.2926829268 False False 85 128 466 439 255 278 415 629 228 195 55 582 910 236 544 340 513 168 327 151 442 60 518 60 321 63 91 505 569 230 445 225 678 416 267 67 101 302 347 772 201 12363 1569.5800000000 172 12363 72 43 1568.3800000000 1570.6500000000 2.2700000000 256 124 1.0000000000 1 1 1569.5800000000 100.0000000000 43 100 101.3023255813 False False 74 108 107 75 57 95 77 121 110 83 66 137 64 123 180 102 150 142 108 138 85 83 119 93 114 153 91 111 58 133 82 83 63 60 139 85 124 98 100 64 83 134 84 12364 1583.5100000000 172 12364 31 29 1582.9700000000 1583.9100000000 0.9400000000 262 2588 15.0000000000 1 1 1583.5100000000 100.0000000000 29 100 305.6206896551 False False 296 641 288 446 421 82 89 171 352 466 648 392 348 59 364 542 96 342 111 439 55 80 137 292 142 577 319 466 202 12365 1592.3100000000 172 12365 17 13 1591.6400000000 1592.6300000000 0.9900000000 268 8111 1.0000000000 1 1 1592.3100000000 100.0000000000 13 100 77.9230769230 False False 67 56 71 60 97 74 221 57 60 68 64 62 56 12366 1599.2800000000 172 12366 68 49 1598.4200000000 1600.0400000000 1.6200000000 272 11989 1.0000000000 1 1 1599.2800000000 100.0000000000 49 100 93.0204081632 False False 53 92 90 99 98 106 136 56 71 96 84 105 83 83 68 84 121 72 69 81 95 73 84 114 98 117 96 97 87 101 68 110 94 98 91 79 105 115 66 130 87 108 113 98 86 103 84 124 90 12367 1612.2400000000 172 12367 48 47 1611.9000000000 1612.7400000000 0.8400000000 276 343 33.0000000000 1 1 1612.2400000000 100.0000000000 47 100 346.2340425531 False False 118 424 290 165 436 468 324 300 269 426 347 765 251 241 790 160 156 143 468 543 202 394 331 219 337 412 188 194 99 399 113 1117 439 224 358 318 332 194 243 412 657 576 58 285 563 225 300 12368 1616.4400000000 172 12368 53 45 1615.9300000000 1616.9300000000 1.0000000000 277 14943 1.0000000000 1 1 1616.4400000000 100.0000000000 45 100 186.4000000000 False False 381 620 289 188 171 203 203 231 106 81 233 179 304 73 337 427 216 148 153 121 206 143 159 113 186 146 222 74 146 179 274 63 82 140 107 144 127 197 188 177 259 138 114 56 84 12369 1620.3400000000 172 12369 9 9 1619.8500000000 1620.7400000000 0.8900000000 278 1841 0.3636363636 10 11 1620.3400000000 113.0644042293 9 100 82.2222222222 False False 81 59 84 61 90 150 82 74 59 12370 1644.8500000000 172 12370 9 9 1644.5500000000 1645.1900000000 0.6400000000 289 823 2.0000000000 1 1 1644.8500000000 100.0000000000 9 100 73.2222222222 False False 85 54 70 54 66 67 120 80 63 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 12371 1664.9800000000 172 12371 48 48 1664.5300000000 1665.5300000000 1.0000000000 296 2415 0.8000000000 34 60 1665.0100000000 469.6487349104 48 100 1230.2291666666 False False 333 610 2716 1263 921 1662 906 967 997 1246 1371 979 1828 1222 1595 1722 594 770 683 1104 1748 852 1934 2205 1025 916 1906 417 700 371 2249 332 2515 1894 1073 1335 1353 1066 1026 929 1249 1902 1364 133 1072 1869 1499 628 12372 1687.0000000000 172 12372 14 14 1686.8800000000 1687.5500000000 0.6700000000 308 10286 1.0000000000 1 1 1687.0000000000 100.0000000000 14 100 73.9285714285 False False 88 62 82 100 81 60 57 67 69 59 97 79 83 51 12373 1690.9400000000 172 12373 49 44 1690.5400000000 1691.2300000000 0.6900000000 309 8854 1.0000000000 2 2 1690.9400000000 100.0000000000 44 100 185.9318181818 False False 111 103 184 348 138 230 202 184 198 333 349 188 73 232 105 229 221 89 132 215 242 131 122 257 177 237 112 400 99 137 208 228 139 246 126 114 206 66 284 207 177 202 115 85 12374 1698.8200000000 172 12374 18 15 1698.5200000000 1699.3700000000 0.8500000000 315 3193 1.0000000000 2 2 1698.8500000000 100.0000000000 15 100 69.6666666666 False False 102 62 64 60 82 75 74 56 60 72 85 69 56 69 59 12375 1705.0800000000 172 12375 51 51 1704.4800000000 1705.4800000000 1.0000000000 318 11283 1.0000000000 1 1 1705.0800000000 100.0000000000 51 100 650.3725490196 False False 726 380 620 1107 632 690 814 918 82 543 203 72 767 1023 921 646 462 716 501 815 747 1079 338 452 745 1012 706 503 886 745 798 558 1341 665 479 991 769 570 762 707 376 686 96 400 740 691 229 696 788 541 435 8829a273-5a01-4823-81c7-7063faa276c1 D171803 A171025 101 True False False 1 12376 1715.9900000000 172 12376 50 47 1715.5700000000 1716.4900000000 0.9200000000 322 3594 0.9090909090 9 11 1716.0000000000 134.6374263569 47 100 284.7021276595 False False 238 176 242 509 231 315 304 344 84 138 362 521 478 307 165 335 221 370 352 111 199 372 413 265 225 410 352 333 199 601 228 191 274 335 225 370 233 141 287 97 351 278 93 318 373 208 207 c58e0717-cc79-44c4-84ae-5874893a1364 NA A174005 101 True False False 1 12377 1720.4200000000 172 12377 48 48 1720.1300000000 1720.6300000000 0.5000000000 324 3107 0.6666666666 14 30 1720.4500000000 296.9017539829 48 100 501.9791666666 False False 614 324 711 359 572 443 572 826 450 135 718 604 425 396 284 314 544 577 540 1308 218 375 389 1142 726 420 556 968 326 620 592 525 251 592 362 503 460 617 262 494 290 321 470 106 629 458 272 435 12378 1733.7600000000 172 12378 26 24 1733.2400000000 1734.1400000000 0.9000000000 330 3236 0.5000000000 1 4 1733.7500000000 140.1639285900 24 100 91.5416666666 False False 207 52 77 115 112 117 75 113 103 101 95 104 63 94 69 72 61 86 94 75 83 81 67 81 12379 1736.7100000000 172 12379 29 28 1735.8000000000 1737.3100000000 1.5100000000 331 8970 1.0000000000 1 1 1736.7100000000 100.0000000000 28 100 150.3214285714 False False 100 109 184 126 74 129 217 203 332 73 90 132 211 140 283 62 126 189 197 173 69 303 110 107 112 95 192 71 12380 1745.4400000000 172 12380 52 51 1745.0200000000 1745.6500000000 0.6300000000 333 2225 0.2500000000 4 20 1745.4800000000 1872.9747370434 51 100 983.8823529411 False False 1082 549 1282 1080 971 959 1192 96 1565 961 428 1308 1338 1022 955 736 861 85 837 1142 1131 2266 553 773 1047 1713 1349 885 1174 1538 886 1124 1587 863 690 1510 1069 961 984 1066 726 1026 56 724 962 989 325 1126 1003 851 772 12381 1756.7100000000 172 12381 54 51 1756.1900000000 1757.2000000000 1.0100000000 337 12070 1.0000000000 1 1 1756.7100000000 100.0000000000 51 100 289.3725490196 False False 345 375 269 467 283 304 433 68 411 71 104 55 447 503 426 244 162 352 448 403 377 86 150 288 304 392 261 238 331 455 290 295 467 302 188 267 381 308 370 315 147 335 115 76 398 346 145 320 269 160 212 12382 1768.0400000000 172 12382 48 45 1767.5900000000 1768.8100000000 1.2200000000 339 10728 1.0000000000 1 1 1768.0400000000 100.0000000000 45 100 326.0222222222 False False 322 143 290 502 267 279 432 333 57 72 426 628 477 401 451 299 459 378 109 223 461 405 321 237 495 468 383 324 659 258 102 399 446 196 242 301 159 332 102 485 332 101 245 432 238 12383 1775.0900000000 172 12383 49 48 1774.4900000000 1775.4000000000 0.9100000000 340 14450 1.0000000000 1 1 1775.0900000000 100.0000000000 48 100 330.5000000000 False False 462 188 462 255 323 346 365 473 329 129 387 438 252 268 228 217 449 415 348 546 182 265 335 636 433 340 368 557 231 317 422 389 212 458 309 323 280 423 257 328 229 136 284 95 366 286 261 262 12384 1783.9200000000 172 12384 52 35 1782.9500000000 1785.2600000000 2.3100000000 342 13734 1.0000000000 1 1 1783.9200000000 100.0000000000 35 100 95.9142857142 False False 125 130 135 115 66 102 105 95 139 80 75 76 115 83 117 64 62 151 88 65 101 158 131 109 63 62 88 69 115 63 71 87 70 90 92 12385 1792.8800000000 172 12385 51 48 1792.5600000000 1793.2400000000 0.6800000000 346 7204 1.0000000000 3 3 1792.8800000000 100.0000000000 48 100 254.1666666666 False False 255 441 186 289 336 269 259 216 124 138 453 329 388 220 153 251 196 247 281 176 133 344 288 340 337 265 249 291 237 320 240 257 109 135 252 351 302 200 83 378 201 330 410 82 275 226 70 288 12386 1802.5500000000 172 12386 47 46 1802.1500000000 1803.2200000000 1.0700000000 347 3001 22.0000000000 2 2 1802.5400000000 100.0000000000 46 100 1347.0000000000 False False 787 1093 1411 1590 894 1021 1908 2650 1330 1302 914 1469 2847 921 2402 834 675 655 3003 1125 2056 1960 686 890 1587 1044 1224 828 999 561 2103 1429 921 894 1248 695 2624 1036 1445 884 1054 1319 1055 1697 1783 1109 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 12387 1811.6200000000 172 12387 48 48 1811.2800000000 1812.3700000000 1.0900000000 348 162 0.9237288135 70 118 1811.6000000000 500.5356567177 48 100 3935.8333333333 False False 3758 3669 3802 3346 3729 3379 3671 3761 4164 5187 3669 3509 3682 3822 5895 3764 3975 3765 3682 3777 5468 3779 4698 3818 3539 3452 3919 3750 3783 3713 3431 3784 5061 4014 3647 3721 3796 3718 4973 3733 4473 3411 3750 3709 3666 3955 4533 3620 12388 1815.5200000000 172 12388 43 40 1814.0400000000 1816.2600000000 2.2200000000 348 252 23.0000000000 1 1 1815.5200000000 100.0000000000 40 100 2432.1500000000 False False 3358 310 3664 3234 2958 2663 3379 142 3345 222 84 3284 682 3241 1719 191 3903 2851 4088 3276 2779 3214 1906 3765 1420 3055 2490 3396 1927 1098 3162 1549 3185 3132 184 2558 3111 3285 3163 2313 12389 1825.8400000000 172 12389 19 13 1825.0700000000 1826.5100000000 1.4400000000 352 12853 1.0000000000 1 1 1825.8400000000 100.0000000000 13 100 72.6923076923 False False 107 57 73 94 86 63 53 67 66 62 66 72 79 12390 1832.5000000000 172 12390 52 46 1831.6100000000 1833.1100000000 1.5000000000 353 11483 1.0000000000 1 1 1832.5000000000 100.0000000000 46 100 104.3913043478 False False 213 89 78 108 99 118 146 66 94 91 112 120 78 98 167 101 159 145 89 107 111 77 127 98 83 117 132 107 107 93 87 80 65 82 104 89 109 83 147 73 112 86 94 127 57 77 12391 1839.4400000000 172 12391 48 48 1838.9800000000 1840.1600000000 1.1800000000 358 1948 20.5000000000 1 2 1839.6800000000 364.2797414772 48 100 1630.2500000000 False False 1523 2400 1514 1325 1858 1945 1600 1590 892 1403 2304 1724 2227 1660 1425 1701 1734 1863 1671 1319 1432 1887 2120 2931 1617 1552 1741 1832 1539 1843 1695 965 1175 1178 1494 1857 1873 1343 830 1774 1023 1707 2286 408 1843 2017 1062 1550 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 12392 1848.3900000000 172 12392 48 48 1848.1200000000 1848.8600000000 0.7400000000 362 2151 0.8630136986 21 73 1848.4500000000 762.3426360027 48 100 2261.6458333333 False False 3316 7540 3431 1186 1146 1534 978 1817 954 2773 1241 791 2154 2228 2087 1883 14102 2838 1382 1789 3381 1563 1564 1928 1376 1187 2010 2684 576 3318 1175 2754 3236 1275 1521 1868 1561 1213 2971 1706 1915 1977 1069 2226 1461 1961 2277 1636 12393 1853.9000000000 172 12393 46 40 1853.1000000000 1854.5400000000 1.4400000000 365 4397 1.0000000000 1 1 1853.9000000000 100.0000000000 40 100 103.7250000000 False False 64 113 88 94 123 96 134 98 115 122 59 107 100 70 94 84 332 61 96 146 87 89 99 82 117 127 87 194 84 75 69 94 89 123 63 57 121 93 96 107 12394 1857.6600000000 172 12394 49 49 1857.1400000000 1857.9900000000 0.8500000000 365 9177 1.0000000000 1 1 1857.6600000000 100.0000000000 49 100 644.6530612244 False False 1015 2416 1076 309 261 390 217 445 225 944 298 128 572 696 648 492 4756 863 328 282 1157 442 427 470 358 129 549 721 75 1046 229 910 1131 250 424 543 362 269 980 435 71 581 584 184 814 354 578 651 503 12395 1861.0500000000 172 12395 11 10 1860.7800000000 1861.5600000000 0.7800000000 367 7737 1.0000000000 1 1 1861.0500000000 100.0000000000 10 100 146.1000000000 False False 90 61 824 54 53 80 75 110 53 61 12396 1866.2900000000 172 12396 53 47 1865.8400000000 1866.9300000000 1.0900000000 370 3835 3.0000000000 1 1 1866.2900000000 100.0000000000 47 100 220.6595744680 False False 174 275 217 154 231 307 226 229 161 223 295 188 245 248 277 198 197 248 182 195 244 229 217 431 187 206 210 268 151 188 214 59 234 238 173 232 285 208 135 198 158 212 260 305 313 195 151 12397 1874.7100000000 172 12397 49 48 1874.2000000000 1875.2000000000 1.0000000000 372 784 6.0000000000 1 1 1874.7100000000 100.0000000000 48 100 374.5416666666 False False 549 1220 635 154 185 256 212 333 127 275 253 178 325 306 255 300 1855 1012 242 257 449 274 224 522 179 253 316 954 168 480 247 510 435 129 223 278 196 219 291 265 188 353 201 532 255 326 343 239 12398 1880.6300000000 172 12398 45 43 1879.9900000000 1881.3700000000 1.3800000000 373 14601 1.0000000000 1 1 1880.6300000000 100.0000000000 43 100 188.3953488372 False False 79 169 133 182 114 133 318 149 94 145 113 185 309 88 100 91 1138 263 66 185 234 91 97 209 124 119 73 173 267 381 150 80 162 160 354 104 255 98 124 155 151 355 131 12399 1895.3000000000 172 12399 14 13 1895.1000000000 1895.7700000000 0.6700000000 380 578 0.2272727272 14 22 1895.5000000000 162.2353480731 13 100 108.0000000000 False False 91 150 59 65 72 308 144 128 64 99 59 61 104 12400 1900.6700000000 172 12400 41 25 1899.8700000000 1901.9200000000 2.0500000000 382 6574 1.0000000000 1 1 1900.6700000000 100.0000000000 25 100 71.0800000000 False False 77 56 52 60 65 92 65 71 118 75 64 61 56 86 69 65 81 59 70 61 72 89 78 59 76 12401 1908.5000000000 172 12401 61 44 1907.5400000000 1909.3100000000 1.7700000000 385 5625 1.0000000000 1 1 1908.5000000000 100.0000000000 44 100 101.2045454545 False False 151 356 208 65 68 80 87 65 111 85 90 99 76 84 106 328 78 66 68 68 85 89 104 83 72 61 131 64 221 65 82 108 70 87 86 56 60 69 82 86 127 64 73 89 12402 1916.3300000000 172 12402 31 30 1915.9600000000 1916.8500000000 0.8900000000 387 2721 3.5000000000 2 4 1916.3700000000 499.6774223939 30 100 614.7333333333 False False 1938 3992 882 85 57 490 53 353 110 197 332 1483 101 105 100 528 686 62 448 640 69 1418 60 1888 469 390 91 1119 164 132 12403 1929.8800000000 172 12403 52 47 1929.2800000000 1930.6100000000 1.3300000000 391 3232 9.0000000000 1 1 1929.8800000000 100.0000000000 47 100 182.9787234042 False False 100 229 103 135 201 155 173 129 146 283 208 166 207 217 222 195 141 176 171 292 188 202 223 209 196 188 177 159 198 189 194 83 170 146 170 154 210 134 172 201 184 201 252 179 242 135 195 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 12404 1939.9200000000 172 12404 47 47 1939.2500000000 1940.5200000000 1.2700000000 397 1378 0.7956204379 89 137 1939.9200000000 516.2913963629 47 100 2545.8936170212 False False 3222 2252 1920 2401 2432 3275 3612 1395 889 2776 2440 3496 1874 862 4752 2441 4434 4306 4968 872 4302 1389 3020 3108 4086 1698 4420 1912 2763 1966 2794 760 1767 2058 3382 2015 3791 734 3917 621 2429 2604 2540 2665 1587 649 2061 12405 1946.2800000000 172 12405 22 19 1945.5900000000 1946.8100000000 1.2200000000 399 394 0.2978723404 39 47 1946.0800000000 392.6797814694 19 100 167.7894736842 False False 313 698 186 91 71 60 252 86 143 65 86 235 268 73 74 65 60 72 290 12406 1977.0700000000 172 12406 42 31 1976.3500000000 1978.0500000000 1.7000000000 407 15295 1.0000000000 1 1 1977.0700000000 100.0000000000 31 100 73.2258064516 False False 97 90 59 77 81 75 68 55 99 78 72 77 88 72 57 65 83 82 58 52 68 57 75 76 73 69 77 60 76 69 85 12407 1986.3900000000 172 12407 20 14 1985.9300000000 1986.9400000000 1.0100000000 411 685 0.2000000000 22 25 1986.6400000000 108.7388227886 14 100 74.9285714285 False False 105 74 86 52 82 74 99 85 59 77 68 71 61 56 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 12408 1997.3800000000 172 12408 46 46 1997.1200000000 1997.9500000000 0.8300000000 413 453 0.8606557377 63 122 1997.3900000000 409.0305143173 46 100 1795.9347826087 False False 2948 4635 1181 1473 1470 2037 2260 731 1385 2453 1691 1592 1158 1647 2057 4068 2061 1778 1654 3072 1440 2276 1204 1769 1363 2501 1679 1784 1282 1753 1479 1000 1376 1593 1363 1350 1591 2091 793 1520 2071 2849 1601 1329 1182 1023 12409 2002.6900000000 172 12409 37 32 2002.1200000000 2003.1600000000 1.0400000000 414 9195 1.0000000000 1 1 2002.6900000000 100.0000000000 32 100 87.8125000000 False False 81 83 93 61 125 113 77 72 105 96 87 83 127 115 101 105 78 64 83 104 138 68 74 104 66 77 79 56 68 109 60 58 12410 2028.8000000000 172 12410 9 9 2028.4800000000 2029.2700000000 0.7900000000 424 7904 1.0000000000 1 1 2028.8000000000 100.0000000000 9 100 64.2222222222 False False 53 73 86 56 57 65 67 61 60 12411 2070.8100000000 172 12411 48 48 2070.5300000000 2071.1900000000 0.6600000000 438 2804 0.8369565217 55 92 2070.8100000000 281.1048085198 48 100 633.4583333333 False False 591 987 656 672 650 638 692 666 548 558 637 599 707 682 429 834 674 749 716 774 443 750 690 792 577 689 706 728 636 458 651 543 417 554 643 625 607 586 465 869 378 670 655 555 632 611 451 566 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 12412 2078.4800000000 172 12412 48 48 2077.6500000000 2079.0300000000 1.3800000000 441 3994 0.8066298342 175 181 2078.5000000000 125.1047302050 48 100 470.1875000000 False False 266 546 256 466 463 475 656 483 427 384 430 502 619 497 360 607 248 595 641 661 389 556 489 573 630 595 452 581 456 313 462 238 372 393 502 559 555 512 366 670 321 513 422 280 473 487 306 522 565ff3af-8afa-4ee9-9fc4-6b119784a5bb Uric acid Purine M000699 101 C5H4N4O3 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 69-93-2 ChEBI:17775 C00366 urate 18c9bf1b-a685-4b88-bab4-8661b23bf501 Uric acid (4TMS) A211006 101 C17H36N4O3Si4 True False False 1 12413 2089.4800000000 172 12413 48 48 2088.7800000000 2090.0000000000 1.2200000000 445 859 0.0952380952 4 63 2089.1400000000 2001.4700906592 48 100 794.1250000000 False False 1400 2609 971 1056 610 807 782 841 560 601 934 672 792 725 645 799 1739 761 773 537 778 846 748 923 692 750 647 916 620 887 899 864 629 566 615 567 663 603 588 716 460 649 897 674 625 626 543 513 12414 2105.5700000000 172 12414 35 31 2104.9000000000 2106.1200000000 1.2200000000 449 9110 0.2857142857 2 7 2105.5200000000 124.4069516544 31 100 79.7096774193 False False 74 114 87 64 83 85 76 104 88 63 121 81 111 71 82 94 89 70 63 69 67 85 68 58 85 71 64 69 67 69 79 12415 2114.0400000000 172 12415 55 34 2112.5600000000 2115.2900000000 2.7300000000 451 6590 1.0000000000 1 1 2114.0400000000 100.0000000000 34 100 107.3235294117 False False 109 67 117 116 95 114 99 143 109 97 137 82 102 118 86 97 121 121 104 119 98 101 100 98 113 92 100 144 59 130 104 118 122 117 12416 2118.9200000000 172 12416 36 33 2118.4600000000 2119.6300000000 1.1700000000 452 4851 1.0000000000 1 1 2118.9200000000 100.0000000000 33 100 107.1818181818 False False 84 307 67 92 53 96 135 59 117 69 74 130 103 102 63 162 82 109 148 119 88 109 114 112 68 160 147 129 123 68 76 87 85 12417 2130.2100000000 172 12417 48 48 2129.7900000000 2130.6200000000 0.8300000000 456 2666 10.0000000000 1 1 2130.2100000000 100.0000000000 48 100 282.7916666666 False False 313 283 304 279 263 291 260 291 280 290 286 302 319 268 250 300 309 319 319 296 276 359 291 286 248 303 324 300 286 235 273 302 242 251 266 319 259 337 254 287 191 280 228 249 306 296 260 244 12418 2136.7500000000 172 12418 48 48 2136.1800000000 2137.3200000000 1.1400000000 457 1624 0.9180327868 32 61 2136.8000000000 310.2978717928 48 100 14589.7291666667 False False 15773 9498 14203 15488 14418 15937 14762 15735 15368 15043 14927 15507 14736 15203 16135 12722 13515 14537 14327 12409 15825 14114 15463 13293 14792 14163 13932 14674 14441 14487 15029 15933 14143 15451 15332 15102 15665 15684 14948 12651 10668 14690 14033 13697 16346 15818 14737 14953 12419 2138.2700000000 172 12419 9 9 2137.8900000000 2138.5700000000 0.6800000000 458 4913 1.0000000000 3 4 2138.2700000000 205.3905778202 9 100 10868.3333333333 False False 13138 9401 11380 12540 7949 11711 9705 12814 9177 12420 2199.7000000000 172 12420 55 37 2198.8200000000 2200.5400000000 1.7200000000 475 14238 1.0000000000 1 1 2199.7000000000 100.0000000000 37 100 70.4324324324 False False 71 82 73 63 82 67 89 57 58 106 68 68 55 75 57 77 94 76 61 60 56 88 88 70 60 59 68 65 65 77 61 64 80 64 76 65 61 12421 2215.9000000000 172 12421 61 48 2215.0900000000 2217.0400000000 1.9500000000 477 13345 1.0000000000 1 1 2215.9000000000 100.0000000000 48 100 123.5208333333 False False 110 109 73 107 126 109 137 139 120 115 129 114 166 94 90 143 150 170 140 198 90 148 174 185 106 143 111 149 135 80 111 106 112 103 122 114 148 129 87 183 69 110 102 96 131 136 97 113 12422 2242.9900000000 172 12422 8 8 2242.6800000000 2243.5800000000 0.9000000000 483 6865 1.0000000000 1 1 2242.9900000000 100.0000000000 8 100 116.0000000000 False False 137 146 138 88 53 214 94 58 12423 2247.6400000000 172 12423 47 47 2247.1000000000 2248.1200000000 1.0200000000 485 4636 1.0000000000 2 2 2247.6100000000 100.0000000000 47 100 838.3191489361 False False 591 1372 115 645 798 932 953 746 69 961 877 422 850 1283 1000 916 994 223 171 520 1137 1379 1139 796 466 1179 733 800 602 1179 649 1567 976 1023 1118 1240 706 869 466 597 1341 1078 401 735 1358 727 702 52456612-1df9-4cf8-b114-6e9b1ef19f2c NA A228001 101 True False False 1 12424 2255.7500000000 172 12424 27 20 2255.0000000000 2257.3100000000 2.3100000000 488 4739 0.1875000000 11 16 2255.5800000000 102.4302915316 20 100 71.0500000000 False False 79 123 55 61 72 64 76 73 75 57 83 68 87 55 66 78 66 64 58 61 12425 2278.1200000000 172 12425 48 48 2277.5000000000 2278.7700000000 1.2700000000 492 1589 19.0000000000 1 1 2278.1200000000 100.0000000000 48 100 2108.8333333333 False False 1925 1717 2278 2165 2434 1995 2214 2252 1828 2017 2359 2065 2047 2230 1808 2202 2262 2328 2393 2361 1973 2171 2393 2292 2035 2290 2127 2305 2124 1777 2261 1729 1773 2094 2174 2380 2304 2131 1847 2056 1484 2154 2204 1687 2090 2288 1779 2422 12426 2283.9600000000 172 12426 31 31 2283.2000000000 2284.6400000000 1.4400000000 493 12540 1.0000000000 1 1 2283.9600000000 100.0000000000 31 100 77.0967741935 False False 68 103 52 86 92 92 75 79 77 97 71 76 66 90 63 86 65 68 81 77 61 78 67 73 59 81 79 95 83 78 72 12427 2293.6200000000 172 12427 54 48 2293.0400000000 2294.2400000000 1.2000000000 499 3895 2.0000000000 1 1 2293.6200000000 100.0000000000 48 100 213.9375000000 False False 178 395 213 184 225 210 252 238 177 179 240 246 259 232 117 257 235 227 214 275 152 233 227 294 209 234 234 301 201 134 209 164 152 221 189 192 201 197 171 287 96 229 218 175 214 226 158 198 12428 2351.3800000000 172 12428 26 24 2350.2200000000 2352.1100000000 1.8900000000 514 14803 1.0000000000 1 1 2351.3800000000 100.0000000000 24 100 110.3750000000 False False 152 409 150 58 88 108 131 72 77 122 113 166 89 61 105 51 120 62 76 72 95 66 144 62 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 12429 2616.6100000000 172 12429 47 47 2615.9800000000 2617.0900000000 1.1100000000 569 1103 0.9310344827 75 87 2616.6300000000 319.5175977374 47 100 2368.6595744680 False False 2514 2291 2388 2298 2350 2362 2163 2288 2590 2698 2075 2515 2287 2346 2939 2198 2312 2189 2200 2280 2875 2275 2490 2193 2142 2121 2200 2337 2724 2284 2140 2359 2936 2505 2120 2306 2050 2225 3015 2231 2116 2132 2404 2532 2429 2828 2075 12430 2619.6600000000 172 12430 9 9 2619.0800000000 2619.9400000000 0.8600000000 569 1280 2.0000000000 1 1 2619.6600000000 100.0000000000 9 100 1443.0000000000 False False 1006 2201 423 2289 172 2473 1115 1008 2300 12431 2621.6300000000 172 12431 17 17 2621.3400000000 2622.4800000000 1.1400000000 569 1161 3.0000000000 1 1 2621.6300000000 100.0000000000 17 100 1332.5882352941 False False 865 949 1232 1213 1586 1596 1626 1498 1466 1324 747 1736 1534 1582 1345 1174 1181 12432 2720.0600000000 172 12432 12 11 2719.6000000000 2720.8600000000 1.2600000000 598 971 2.0000000000 2 2 2720.0100000000 100.0000000000 11 100 68.0909090909 False False 60 60 60 64 65 59 67 117 60 72 65 12433 2731.1600000000 172 12433 43 33 2730.2600000000 2732.1400000000 1.8800000000 600 8728 1.0000000000 1 1 2731.1600000000 100.0000000000 33 100 96.5757575757 False False 74 161 95 74 77 77 99 123 129 67 93 59 117 117 117 123 73 128 73 83 123 71 109 82 103 116 85 115 86 58 137 66 77 12434 2738.4100000000 172 12434 43 34 2737.5800000000 2739.3600000000 1.7800000000 601 8124 1.0000000000 2 2 2738.4500000000 100.0000000000 34 100 120.1470588235 False False 156 364 102 117 78 117 130 95 101 174 129 192 123 92 62 153 70 96 70 169 60 135 89 166 174 110 151 96 125 90 96 63 80 60 12435 2798.7500000000 172 12435 57 55 2798.0400000000 2799.3700000000 1.3300000000 617 437 17.0000000000 1 1 2798.7500000000 100.0000000000 55 100 976.6545454545 False False 905 606 1073 1053 912 888 775 273 1105 1201 947 969 441 1603 172 1230 1460 564 1910 521 916 1344 966 955 1341 1220 1329 921 1731 686 425 989 1348 918 381 1415 1122 1362 888 614 1168 1246 1462 778 739 1210 835 139 730 794 374 1617 1712 1056 377 12436 2881.8700000000 172 12436 7 7 2881.6100000000 2882.1100000000 0.5000000000 641 12907 1.0000000000 1 1 2881.8700000000 100.0000000000 7 100 67.5714285714 False False 72 75 59 66 54 69 78 12437 2882.9700000000 172 12437 20 18 2882.6100000000 2883.6600000000 1.0500000000 641 6310 1.0000000000 1 1 2882.9700000000 100.0000000000 18 100 73.2222222222 False False 82 66 71 54 59 57 67 116 94 74 88 68 66 85 69 60 67 75 12438 3323.5300000000 172 12438 24 18 3322.3000000000 3324.5500000000 2.2500000000 754 2903 0.1025641025 31 39 3323.7000000000 123.4756956010 18 100 78.0000000000 False False 61 71 82 68 111 85 72 62 84 64 61 66 77 104 74 106 76 80 8ef7219c-682b-48f8-8a33-5852d4de56bd Carbodiimide Imide M000836 101 no CH2N2 InChI=1S/CH2N2/c2-1-3/h2-3H 420-04-2 ChEBI:291091 C01566 23ea8fef-5292-43be-9987-0cf3182afcba Carbodiimide (2TMS) A100005 101 C7H18N2Si2 1000-70-0 True False False 1 12439 959.6400000000 173 12439 54 54 959.3900000000 960.2600000000 0.8700000000 3 4585 1.0000000000 3 8 959.6900000000 785.7277294614 54 100 2900.6111111111 False False 7850 13122 28668 1936 1729 1349 1142 550 1550 880 1270 1647 470 1715 636 1693 1292 1705 1812 1260 18738 2020 1638 1611 1778 1941 1877 2527 1665 1499 1716 1956 1882 5071 1669 7735 1278 1283 1800 1881 1632 1575 1686 1944 903 1266 459 957 952 5869 1499 1523 1436 1091 12440 1061.9500000000 173 12440 35 31 1061.3800000000 1062.4300000000 1.0500000000 39 7979 1.0000000000 1 1 1061.9500000000 100.0000000000 31 100 119.8387096774 False False 63 87 85 79 74 100 159 62 61 61 102 97 76 73 641 62 69 91 71 111 77 119 68 642 71 65 105 68 125 51 100 12441 1085.3000000000 173 12441 66 47 1084.5100000000 1086.8200000000 2.3100000000 48 12033 1.0000000000 1 1 1085.3000000000 100.0000000000 47 100 153.3829787234 False False 224 280 168 114 150 201 128 274 186 143 118 90 230 80 65 307 310 169 76 139 116 112 262 180 134 104 295 74 191 153 199 146 140 63 168 133 161 71 169 70 87 117 97 133 143 141 98 12442 1104.0400000000 173 12442 12 11 1103.7800000000 1104.5200000000 0.7400000000 56 4486 0.6250000000 4 8 1104.1400000000 126.0136026292 11 100 100.8181818181 False False 157 88 129 168 109 69 81 109 60 68 71 12443 1131.2300000000 173 12443 49 34 1129.6800000000 1132.3700000000 2.6900000000 70 1884 2.0000000000 1 1 1131.2300000000 100.0000000000 34 100 94.3235294117 False False 68 66 73 104 74 114 232 129 83 63 68 130 73 67 107 60 65 61 59 74 122 97 75 139 69 80 65 106 110 132 84 141 91 126 12444 1147.8600000000 173 12444 67 50 1147.0700000000 1149.2200000000 2.1500000000 72 13467 1.0000000000 1 1 1147.8600000000 100.0000000000 50 100 120.6800000000 False False 111 127 107 146 59 131 254 112 111 165 114 80 108 87 388 60 75 110 123 75 168 130 77 129 77 103 126 115 77 53 146 81 98 153 63 86 78 139 71 67 255 165 206 63 86 62 224 129 160 104 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline 9605bd7c-d569-4828-ad7f-6ed100146953 Proline (1TMS) A117006 101 C8H17NO2Si True False False 1 12445 1178.5800000000 173 12445 40 40 1177.9300000000 1179.3400000000 1.4100000000 86 3774 0.8275862068 5 29 1178.6000000000 690.5572452266 40 100 5044.6250000000 False False 8699 5478 4005 4088 1773 3282 7208 1109 4175 2290 2441 1490 5717 11217 12789 7662 15758 10812 1168 5904 4684 7031 1388 10203 1546 5083 3067 6242 1004 2172 6622 2618 7423 7309 2277 2062 7763 3388 1193 1645 12446 1180.0700000000 173 12446 7 7 1179.7500000000 1180.3900000000 0.6400000000 87 6039 1.0000000000 1 1 1180.0700000000 100.0000000000 7 100 2494.0000000000 False False 16292 208 239 93 250 172 204 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 12447 1196.8200000000 173 12447 41 41 1196.1500000000 1197.5200000000 1.3700000000 91 3758 0.6923076923 23 26 1196.7900000000 206.6787472284 41 100 529.5121951219 False False 218 254 441 170 245 628 1066 128 301 199 695 2341 296 327 196 305 899 229 643 222 241 290 812 330 560 309 955 1608 572 215 487 228 1203 239 624 165 198 403 804 1308 356 12448 1234.4900000000 173 12448 51 40 1233.7800000000 1236.1100000000 2.3300000000 108 8668 1.0000000000 1 1 1234.4900000000 100.0000000000 40 100 139.6750000000 False False 97 179 303 95 72 171 179 85 105 143 55 184 65 208 209 82 104 193 84 91 157 72 282 76 81 138 250 163 297 97 67 127 56 85 131 202 230 175 74 123 12449 1241.8100000000 173 12449 17 13 1240.9900000000 1242.3500000000 1.3600000000 110 12676 1.0000000000 1 1 1241.8100000000 100.0000000000 13 100 73.9230769230 False False 58 92 79 57 68 107 88 55 64 76 97 57 63 12450 1253.0500000000 173 12450 53 45 1252.2200000000 1253.7000000000 1.4800000000 114 4355 1.0000000000 4 4 1253.0400000000 104.2511693889 45 100 120.9333333333 False False 61 68 186 134 112 96 170 89 72 133 120 130 105 64 126 133 159 136 161 56 180 108 115 152 117 118 191 140 80 162 104 54 159 95 154 148 144 165 97 93 101 181 126 59 88 587ce5aa-008a-469c-ab39-82cc4d0ca779 Ethanolamine Alcohol (Amino) M000096 101 no C2H7NO InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 141-43-5 ChEBI:16000 C00189 ethanolamine 3771176a-f95b-494a-8172-e57260ac372c Ethanolamine (3TMS) A128002 101 C11H31NOSi3 5630-81-9 True False False 1 12451 1259.4600000000 173 12451 55 55 1259.1000000000 1259.8300000000 0.7300000000 118 3853 1.0000000000 17 18 1259.4500000000 118.1755198059 55 100 907.1818181818 False False 832 888 710 1048 909 801 775 937 860 952 765 1048 872 705 905 881 841 1018 1246 753 967 908 806 902 1051 1190 877 1017 844 962 714 997 924 1065 898 834 849 1061 918 979 802 952 975 961 994 794 969 896 815 767 760 825 873 1131 872 12452 1273.2500000000 173 12452 65 52 1272.5000000000 1274.1600000000 1.6600000000 121 6140 1.0000000000 1 1 1273.2500000000 100.0000000000 52 100 117.4807692307 False False 115 126 98 126 130 112 105 108 105 67 92 91 98 75 145 124 118 145 86 130 150 101 138 139 133 98 146 121 112 128 146 120 109 139 101 130 168 118 107 117 154 121 114 125 113 98 92 103 131 115 119 107 12453 1289.6300000000 173 12453 69 55 1288.9800000000 1290.6200000000 1.6400000000 128 3233 1.0000000000 1 1 1289.6300000000 100.0000000000 55 100 158.0727272727 False False 174 191 158 198 112 137 111 142 177 300 104 112 107 124 94 196 174 108 338 101 138 177 213 113 207 161 180 214 190 87 101 174 181 122 121 173 169 171 247 86 142 178 169 153 122 300 115 140 118 101 79 192 211 211 80 12454 1296.2900000000 173 12454 35 29 1295.8500000000 1296.7500000000 0.9000000000 130 2031 3.0000000000 1 1 1296.2900000000 100.0000000000 29 100 314.3448275862 False False 97 912 70 191 620 113 84 142 1021 1608 139 261 108 381 142 102 78 351 141 136 189 397 87 182 99 621 648 101 95 12455 1301.9800000000 173 12455 49 39 1301.2600000000 1302.6800000000 1.4200000000 132 8221 1.0000000000 1 1 1301.9800000000 100.0000000000 39 100 146.6153846153 False False 114 199 195 90 108 95 208 128 85 113 102 136 256 80 137 127 158 170 80 64 154 117 164 64 156 96 141 128 74 98 131 220 107 111 177 676 87 122 250 37e8fffb-70da-4399-b724-476bd8715ef0 Succinic acid Acid (Dicarboxylic) M000074 101 C4H6O4 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) 110-15-6 ChEBI:15741 C00042 succinate 1f4c55c2-6f41-4b79-b994-aacdf9d87c19 Succinic acid (2TMS) A134001 101 C10H22O4Si2 40309-57-7 True False False 1 12456 1309.1700000000 173 12456 54 53 1308.7600000000 1309.6700000000 0.9100000000 136 1808 0.7500000000 6 24 1309.2200000000 459.8900553125 53 100 1195.1132075471 False False 1080 1753 1172 951 1041 1179 1008 76 1079 1270 2948 53 908 62 1215 861 1366 2347 963 71 1690 1138 901 1086 3217 1043 1479 1452 744 794 1483 1162 1093 796 958 842 2258 1305 1212 802 1130 762 2857 1013 2045 66 887 968 1195 1050 1124 2166 1220 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 12457 1319.2100000000 173 12457 48 48 1318.8000000000 1319.7900000000 0.9900000000 140 3075 0.9473684210 49 57 1319.2300000000 256.1559565389 48 100 487.6875000000 False False 136 274 148 559 389 419 639 429 468 485 448 499 606 439 552 617 181 577 543 604 674 551 504 711 493 453 471 784 468 275 523 146 724 278 584 586 622 452 672 522 504 627 465 216 435 607 636 414 12458 1328.9300000000 173 12458 7 7 1328.7200000000 1329.1700000000 0.4500000000 145 14547 1.0000000000 1 1 1328.9300000000 100.0000000000 7 100 63.0000000000 False False 62 77 58 55 53 77 59 12459 1345.0600000000 173 12459 52 47 1344.5900000000 1345.5900000000 1.0000000000 153 13683 1.0000000000 1 1 1345.0600000000 100.0000000000 47 100 152.0638297872 False False 90 58 141 176 157 166 134 152 280 110 118 114 198 306 137 59 125 118 117 250 101 138 129 206 156 144 124 148 75 132 81 211 172 169 154 146 85 299 151 370 91 102 65 140 148 217 187 12460 1350.0500000000 173 12460 50 47 1349.5400000000 1350.5100000000 0.9700000000 154 4231 9.5000000000 4 4 1350.0500000000 100.0000000000 47 100 294.8085106382 False False 129 245 430 131 151 446 630 219 195 58 503 255 1234 107 1151 151 211 271 531 65 210 133 301 174 422 162 204 121 206 434 233 319 176 123 195 166 442 64 187 61 797 767 187 226 176 54 203 12461 1354.8400000000 173 12461 43 37 1354.4700000000 1355.3300000000 0.8600000000 155 5396 1.0000000000 1 1 1354.8400000000 100.0000000000 37 100 77.6756756756 False False 67 75 148 72 60 70 85 58 61 143 60 69 78 66 91 63 65 55 88 85 64 78 62 59 100 67 73 78 69 65 89 63 78 136 82 70 82 12462 1375.0600000000 173 12462 11 9 1374.7700000000 1375.7100000000 0.9400000000 163 4120 0.1250000000 24 24 1375.2600000000 108.7804886329 9 100 80.2222222222 False False 75 73 55 67 105 111 74 66 96 12463 1418.2700000000 173 12463 47 35 1417.6400000000 1418.9700000000 1.3300000000 187 8870 1.0000000000 1 1 1418.2700000000 100.0000000000 35 100 75.2000000000 False False 66 95 77 66 82 88 86 63 64 77 74 75 76 77 70 85 91 67 83 74 64 55 66 90 70 67 59 66 73 87 91 68 83 85 72 12464 1421.1000000000 173 12464 16 15 1420.8600000000 1421.4100000000 0.5500000000 188 3465 2.0000000000 1 1 1421.1000000000 100.0000000000 15 100 120.9333333333 False False 63 220 65 85 173 247 115 78 55 93 65 208 86 87 174 12465 1428.4500000000 173 12465 42 36 1427.7600000000 1429.2500000000 1.4900000000 192 11512 1.0000000000 1 1 1428.4500000000 100.0000000000 36 100 68.0555555555 False False 60 61 76 75 65 72 74 67 83 55 64 69 100 59 54 68 79 61 84 62 68 68 73 70 73 67 66 53 65 59 75 72 60 63 64 66 12466 1453.2800000000 173 12466 48 48 1453.0500000000 1453.6600000000 0.6100000000 201 14099 1.0000000000 1 2 1453.2200000000 104.8922434739 48 100 525.9583333333 False False 268 1155 422 650 458 513 494 348 248 700 405 454 477 673 739 713 554 699 342 287 767 522 594 581 262 461 735 663 499 326 267 282 610 574 695 502 552 382 861 643 441 516 373 400 406 544 646 543 12467 1455.2400000000 173 12467 12 12 1454.9100000000 1455.4000000000 0.4900000000 202 6263 1.0000000000 1 1 1455.2400000000 100.0000000000 12 100 334.8333333333 False False 344 306 204 439 560 558 224 156 143 144 431 509 12468 1462.9800000000 173 12468 51 51 1462.7200000000 1463.2600000000 0.5400000000 206 1042 9.0000000000 1 1 1462.9800000000 100.0000000000 51 100 1870.4117647058 False False 1223 3013 1976 1944 2096 2217 2067 55 2029 1351 2450 2187 1754 2066 2066 2000 3115 60 1768 2296 2166 2642 2319 3194 2156 1841 1501 2273 2327 1845 1706 1421 1597 1085 1918 1613 1657 1975 1833 1708 2046 2659 68 1407 2004 2065 1427 2058 1723 1581 1843 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 12469 1475.7100000000 173 12469 42 42 1475.3200000000 1475.9500000000 0.6300000000 211 619 0.8965517241 62 87 1475.7400000000 520.3504760563 42 100 1551.3571428571 False False 710 1555 1157 1766 1983 1888 1087 1047 2258 1459 84 1263 1397 2915 1769 931 1450 1009 1509 1384 3181 2137 1301 1393 2711 1232 1700 584 1843 506 2706 2103 1185 1739 944 1415 1498 1787 961 1546 2382 1682 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 12470 1476.3900000000 173 12470 7 7 1476.2600000000 1476.5900000000 0.3300000000 211 619 0.8965517241 26 87 1475.7400000000 504.5507259237 7 100 6713.1428571428 False False 7067 7919 7998 6536 6587 5148 5737 12471 1508.0900000000 173 12471 27 23 1507.1900000000 1508.3600000000 1.1700000000 226 3610 0.4117647058 3 17 1508.0400000000 253.7078787904 23 100 134.4782608695 False False 136 107 117 126 95 192 233 51 107 66 98 109 60 520 97 114 84 81 108 247 144 147 54 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate 0929c255-892a-4196-b906-54a5d809fa72 Glutamic acid (2TMS) A154002 101 C11H25NO4Si2 True False False 1 12472 1527.6400000000 173 12472 48 48 1527.1700000000 1528.1200000000 0.9500000000 234 4162 0.6896551724 14 29 1527.6400000000 599.5238593779 48 100 2310.0000000000 False False 1203 2237 773 3336 2869 2017 1053 1842 2925 4113 1731 2174 472 3660 5216 681 1098 1624 1859 1356 3728 2541 3600 2450 2220 1247 3419 1668 3604 1201 2548 875 1243 3440 3912 1836 3354 1437 4686 2919 2252 1151 873 1260 2074 2685 4752 1666 12473 1543.1400000000 173 12473 56 47 1542.5800000000 1543.6600000000 1.0800000000 244 5006 0.6000000000 4 5 1543.1400000000 109.8800607162 47 100 92.3404255319 False False 100 125 70 90 85 99 64 105 71 77 108 59 83 70 86 119 85 148 110 65 81 146 78 80 105 61 60 117 111 90 86 60 90 123 98 77 77 204 114 115 83 67 89 61 85 104 59 12474 1552.7500000000 173 12474 17 16 1552.0000000000 1553.5400000000 1.5400000000 248 13358 1.0000000000 1 1 1552.7500000000 100.0000000000 16 100 61.8750000000 False False 55 87 82 60 65 55 61 55 57 64 54 58 53 59 60 65 1bd58e58-4f8f-4271-9c7a-93c441b35df2 NA157004 A157004 101 True False False 1 12475 1562.8000000000 173 12475 55 55 1562.3700000000 1563.1900000000 0.8200000000 253 7013 0.5000000000 1 4 1562.8100000000 337.2995711599 55 100 706.8727272727 False False 819 737 786 810 752 676 620 154 827 150 670 876 145 820 417 696 791 871 955 667 302 609 706 697 793 856 702 983 810 684 623 898 738 796 793 788 700 771 785 786 643 815 641 973 679 228 815 753 606 756 682 694 918 933 683 12476 1570.3600000000 173 12476 52 48 1569.8100000000 1570.7900000000 0.9800000000 256 5329 1.0000000000 1 1 1570.3600000000 100.0000000000 48 100 220.9166666666 False False 96 246 161 197 157 235 216 286 145 203 150 195 289 211 195 464 154 508 411 226 222 450 101 165 174 289 190 540 195 197 212 144 134 174 218 251 236 290 163 327 92 207 116 64 217 166 162 163 12477 1577.3400000000 173 12477 51 37 1576.3900000000 1577.8900000000 1.5000000000 258 9898 1.0000000000 1 1 1577.3400000000 100.0000000000 37 100 98.6756756756 False False 157 173 87 83 62 100 98 116 67 112 145 80 136 103 134 106 92 85 74 115 104 69 79 174 81 76 67 72 116 66 100 99 73 52 95 103 100 12478 1583.5100000000 173 12478 27 21 1582.9500000000 1583.9100000000 0.9600000000 262 2584 11.0000000000 1 1 1583.5100000000 100.0000000000 21 100 146.6190476190 False False 125 227 89 171 123 56 138 161 250 184 140 182 165 133 171 59 115 228 101 178 83 12479 1594.4000000000 173 12479 15 9 1593.9300000000 1594.8800000000 0.9500000000 269 12657 1.0000000000 1 1 1594.4000000000 100.0000000000 9 100 67.8888888888 False False 69 65 72 68 89 62 60 60 66 12480 1599.4500000000 173 12480 51 36 1598.6800000000 1600.1800000000 1.5000000000 272 11285 1.0000000000 1 1 1599.4500000000 100.0000000000 36 100 70.1111111111 False False 81 65 67 61 76 69 58 56 70 63 72 73 95 74 74 90 56 66 74 63 55 53 71 58 65 112 74 67 98 66 65 63 89 64 64 57 12481 1612.4200000000 173 12481 49 46 1611.8800000000 1613.0300000000 1.1500000000 276 355 4.0000000000 1 1 1612.4200000000 100.0000000000 46 100 232.6304347826 False False 155 296 169 128 278 315 214 179 172 252 192 472 190 162 424 175 138 119 318 358 121 233 272 165 190 262 174 144 63 294 104 667 248 138 208 191 177 123 152 336 445 372 200 360 162 194 12482 1620.3300000000 173 12482 30 24 1619.9100000000 1620.9700000000 1.0600000000 278 1841 0.3636363636 8 11 1620.3400000000 205.9811290081 24 100 111.9583333333 False False 81 86 115 152 123 136 60 118 179 88 119 229 99 95 90 112 109 71 111 84 144 91 80 115 12483 1644.9100000000 173 12483 13 11 1644.5200000000 1645.4900000000 0.9700000000 289 840 0.4545454545 3 11 1644.8500000000 107.6193695646 11 100 75.8181818181 False False 78 79 70 56 85 58 73 65 127 61 82 12484 1653.0800000000 173 12484 18 16 1652.7400000000 1653.5300000000 0.7900000000 292 3247 0.3000000000 10 10 1653.0200000000 101.2072790332 16 100 64.5000000000 False False 92 67 62 70 71 54 57 63 65 53 68 56 56 57 61 80 e5431ed6-777d-48c4-ae76-2b114fabe2d6 Ribose Sugar (Pentose, aldose) M000582 101 D- C5H10O5 InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1 ChEBI:47014 C08353 ribose 2fea82f2-b180-4b7e-be29-af06a31c90c7 Ribose (1MEOX) (4TMS) MP A168002 101 C18H45NO5Si4 True False False 1 12485 1660.5300000000 173 12485 51 49 1660.1200000000 1661.0500000000 0.9300000000 295 6823 0.3333333333 5 6 1661.3400000000 100.2346377742 49 100 151.1224489795 False False 201 421 142 124 130 114 139 104 122 141 135 134 127 149 135 160 193 238 126 264 146 156 134 278 132 131 115 234 105 222 127 179 125 103 126 112 141 85 136 192 58 118 135 121 213 88 116 118 160 12486 1665.1000000000 173 12486 45 43 1664.5900000000 1665.5300000000 0.9400000000 296 2447 27.0000000000 1 1 1665.1000000000 100.0000000000 43 100 333.5813953488 False False 693 326 235 424 253 243 230 322 338 281 471 314 427 482 119 153 107 272 477 175 558 521 241 234 496 70 127 528 661 454 269 322 366 263 241 209 318 504 341 264 526 370 119 12487 1691.0400000000 173 12487 30 25 1690.5200000000 1691.4600000000 0.9400000000 309 9429 0.3333333333 5 6 1690.9000000000 109.0713665887 25 100 83.4800000000 False False 75 123 71 77 67 65 74 102 118 66 72 67 111 82 75 127 61 86 106 57 84 121 72 63 65 12488 1702.6900000000 173 12488 10 9 1702.3100000000 1703.2600000000 0.9500000000 316 14467 1.0000000000 1 1 1702.6900000000 100.0000000000 9 100 103.6666666666 False False 156 117 124 80 60 67 136 103 90 12489 1704.5500000000 173 12489 41 33 1703.7000000000 1705.4000000000 1.7000000000 317 13188 1.0000000000 1 1 1704.5500000000 100.0000000000 33 100 103.3939393939 False False 193 83 79 67 110 105 70 150 144 96 55 105 89 206 82 66 109 118 80 118 108 87 205 154 95 89 85 88 90 61 66 66 93 12490 1707.9000000000 173 12490 52 50 1707.4500000000 1708.2700000000 0.8200000000 319 6829 1.0000000000 1 1 1707.9000000000 100.0000000000 50 100 213.2600000000 False False 210 316 214 175 213 188 205 202 223 182 285 121 238 163 214 285 208 260 246 220 121 65 255 269 228 219 215 228 205 196 245 94 254 259 159 220 261 186 183 238 196 203 240 216 249 259 189 223 219 201 12491 1716.0000000000 173 12491 43 37 1715.3900000000 1716.5000000000 1.1100000000 322 4902 0.3333333333 5 9 1716.0200000000 125.3988796447 37 100 93.0270270270 False False 68 73 130 68 56 78 100 99 97 133 157 97 65 98 78 99 101 128 75 66 118 119 99 166 62 56 72 116 87 84 84 90 78 102 127 58 58 12492 1720.5300000000 173 12492 54 47 1719.8100000000 1721.0600000000 1.2500000000 324 3112 0.4285714285 1 14 1720.4700000000 308.1556528262 47 100 151.8085106382 False False 166 90 202 155 190 126 156 208 142 58 200 193 146 135 72 85 144 176 153 313 99 97 137 327 236 117 191 270 135 172 166 139 89 166 103 147 170 180 92 138 86 127 116 190 144 80 111 12493 1736.7500000000 173 12493 35 29 1736.3000000000 1737.5800000000 1.2800000000 331 8565 1.0000000000 1 1 1736.7500000000 100.0000000000 29 100 88.3103448275 False False 82 122 89 114 70 69 114 103 114 104 74 118 91 117 76 75 85 52 71 93 116 60 86 73 79 55 89 79 91 12494 1745.3700000000 173 12494 49 48 1744.9700000000 1745.8200000000 0.8500000000 333 2252 1.5000000000 1 2 1745.4000000000 100.0000000000 48 100 279.0833333333 False False 259 129 297 239 211 320 333 426 239 79 330 415 294 294 223 276 291 337 227 487 167 201 297 438 329 224 358 386 264 257 468 233 179 416 262 287 278 248 228 295 197 236 297 88 328 281 232 216 12495 1753.3700000000 173 12495 33 31 1752.7200000000 1753.7700000000 1.0500000000 335 11142 1.0000000000 1 1 1753.3700000000 100.0000000000 31 100 113.1290322580 False False 103 135 137 53 70 84 170 181 60 84 118 108 181 457 184 66 73 74 61 84 87 78 115 51 60 158 111 93 71 111 89 12496 1756.6400000000 173 12496 45 44 1756.3200000000 1756.9400000000 0.6200000000 337 4562 2.0000000000 1 1 1756.6400000000 100.0000000000 44 100 441.7727272727 False False 760 616 632 407 289 348 677 742 528 550 527 254 140 436 810 723 504 116 71 405 302 525 411 437 347 823 351 493 395 895 192 255 366 509 368 541 484 96 397 392 390 391 281 262 12497 1766.1500000000 173 12497 49 33 1764.9200000000 1768.6400000000 3.7200000000 339 13842 1.0000000000 1 1 1766.1500000000 100.0000000000 33 100 94.5454545454 False False 96 103 81 78 70 90 78 162 115 231 78 62 58 72 128 98 66 67 130 128 133 102 116 62 58 84 59 81 73 102 65 129 65 12498 1775.0400000000 173 12498 47 35 1774.2300000000 1775.8800000000 1.6500000000 340 7563 1.0000000000 1 1 1775.0400000000 100.0000000000 35 100 88.7142857142 False False 79 86 72 100 96 67 123 86 115 89 69 51 86 99 131 62 52 77 151 121 81 87 141 95 107 95 64 63 97 62 82 112 74 59 74 12499 1789.4900000000 173 12499 10 8 1789.1000000000 1789.8900000000 0.7900000000 345 6045 0.6666666666 2 3 1789.4900000000 100.0000000000 8 100 75.6250000000 False False 69 73 91 62 100 71 61 78 12500 1792.8800000000 173 12500 48 47 1792.4500000000 1793.1200000000 0.6700000000 346 7204 1.0000000000 1 3 1792.8800000000 153.9266946970 47 100 409.5106382978 False False 389 687 280 424 549 412 412 338 223 182 739 528 649 396 218 409 359 428 457 366 169 575 469 566 540 434 406 499 334 548 368 362 87 188 378 573 469 303 96 572 306 505 546 148 437 425 499 8f5d336a-442d-434a-9fb0-e400ff74e343 Citric acid Acid (Tricarboxylic) M000069 101 no C6H8O7 InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) 77-92-9 ChEBI:30769 C00158 citrate 5cb91881-3359-4fbb-a8e4-dd2f007f01ba Citric acid (4TMS) A182004 101 C18H40O7Si4 True False False 1 12501 1802.5500000000 173 12501 46 46 1802.0800000000 1803.0900000000 1.0100000000 347 2940 0.8550724637 51 69 1802.5500000000 338.8948653481 46 100 2833.9782608695 False False 1719 2377 3405 3067 1877 2073 4776 5332 2679 2592 1677 3193 5572 1977 4409 1624 1529 1980 7199 2302 3845 3992 1464 2200 3474 2186 2505 1296 2011 791 4952 2838 2057 1850 2500 1396 5839 2005 3153 1468 2056 2817 2217 3841 4152 2099 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 12502 1811.5800000000 173 12502 48 48 1811.2800000000 1812.4300000000 1.1500000000 348 162 0.9237288135 60 118 1811.6000000000 755.8517225568 48 100 5938.3125000000 False False 5615 5635 5877 5106 5618 5215 5634 5730 6059 7688 5675 5228 5672 5538 8653 5791 5852 5722 5651 5663 8011 5724 6808 5764 5441 5237 5446 5818 5459 5575 5183 5650 7667 5772 5643 5648 5754 5844 7445 5666 6952 5222 5806 5775 5614 6178 6786 5529 12503 1815.5900000000 173 12503 37 33 1814.8300000000 1816.2600000000 1.4300000000 348 163 0.8461538461 28 39 1815.5500000000 491.2911336814 33 100 3834.0303030303 False False 5035 443 5392 4000 4207 3801 4789 83 5337 141 59 4709 3818 4659 130 5416 5191 5007 4813 4183 4650 4929 5044 3680 5161 4666 4814 4662 98 4040 4702 4968 3896 12504 1817.0000000000 173 12504 9 9 1816.5700000000 1817.6100000000 1.0400000000 348 13298 1.0000000000 1 1 1817.0000000000 100.0000000000 9 100 1983.2222222222 False False 61 102 5844 5832 5660 73 124 95 58 12505 1834.9600000000 173 12505 8 8 1834.8400000000 1835.2200000000 0.3800000000 354 6520 1.0000000000 1 1 1834.9600000000 100.0000000000 8 100 424.5000000000 False False 89 429 904 249 744 62 66 853 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 12506 1839.8100000000 173 12506 47 47 1839.3900000000 1840.1700000000 0.7800000000 358 1898 0.7540983606 1 61 1839.8300000000 13113.7743982638 47 100 44276.7021276596 False False 35713 44044 35666 50424 56425 44023 44419 17439 37264 69425 47711 58220 47568 38724 50738 46981 49315 45485 37731 35247 57229 56149 81178 40331 43083 47668 53702 39451 45435 45094 26805 32034 36630 44406 54992 54340 35209 22412 48354 25207 45330 57809 11298 53132 64069 27692 39404 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 12507 1848.4600000000 173 12507 48 48 1848.1200000000 1848.8600000000 0.7400000000 362 2151 0.8630136986 19 73 1848.4500000000 800.7581884687 48 100 2399.2500000000 False False 3486 8179 3727 1238 1193 1582 983 1900 964 2950 1314 750 2277 2368 2199 1964 15199 2961 1425 1788 3662 1649 1586 2122 1515 1271 2054 2828 554 3519 1255 3040 3474 1341 1622 1909 1611 1262 3108 1771 2084 2100 1069 2442 1502 2117 2395 1855 12508 1854.6400000000 173 12508 19 14 1854.1000000000 1855.4700000000 1.3700000000 365 8371 1.0000000000 1 1 1854.6400000000 100.0000000000 14 100 78.2857142857 False False 73 91 82 68 81 69 57 117 85 72 64 73 86 78 12509 1857.5600000000 173 12509 48 48 1857.1800000000 1858.0500000000 0.8700000000 365 2330 3.0000000000 1 1 1857.5600000000 100.0000000000 48 100 1122.4791666666 False False 1401 3329 2075 631 439 500 345 958 626 1790 310 187 819 938 1181 999 7929 1165 796 1033 2151 632 901 1071 561 333 919 1285 66 1464 280 1219 2068 451 691 1028 882 598 2022 614 1290 606 252 1117 739 1012 1286 890 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate c73d2116-b784-42e4-bfbe-ca62456b8adf Dehydroascorbic acid (2MEOX) BP A188008 101 True False False 1 12510 1866.2300000000 173 12510 50 50 1865.9500000000 1866.7500000000 0.8000000000 370 3839 0.7142857142 1 7 1866.2200000000 2040.9344578939 50 100 4936.6800000000 False False 3938 6937 6222 3146 4916 6769 4458 5519 2311 5756 6643 4715 5585 4771 7220 4807 120 6719 6488 4483 5385 5988 6117 5106 10680 3429 4111 5601 6153 3142 4275 5010 2432 5847 5509 4522 5818 6176 4924 3890 4136 299 3084 4037 4880 1017 7604 7466 5690 2983 12511 1874.6600000000 173 12511 51 48 1874.1300000000 1875.0300000000 0.9000000000 372 753 3.0000000000 2 4 1874.7600000000 110.3934184659 48 100 415.8750000000 False False 658 1251 781 217 221 316 237 365 126 340 265 182 346 331 386 331 1937 1175 232 284 478 280 252 525 203 263 363 1002 189 547 238 460 507 267 254 329 264 251 386 257 265 346 205 612 241 332 396 269 12512 1895.4400000000 173 12512 19 16 1894.8300000000 1896.1000000000 1.2700000000 380 578 0.2272727272 18 22 1895.5000000000 168.0737428294 16 100 101.0000000000 False False 85 161 67 72 55 70 283 145 66 61 138 101 78 63 64 107 12513 1900.3700000000 173 12513 29 25 1899.6000000000 1901.1200000000 1.5200000000 382 7245 1.0000000000 1 1 1900.3700000000 100.0000000000 25 100 70.4000000000 False False 97 77 59 66 56 68 64 63 89 108 66 67 55 56 101 62 72 57 56 62 78 79 77 58 67 12514 1908.6800000000 173 12514 36 32 1907.7800000000 1909.1700000000 1.3900000000 385 6053 1.0000000000 2 2 1908.7000000000 100.3904932840 32 100 81.8125000000 False False 80 181 73 75 71 66 79 73 75 69 105 69 100 81 56 77 74 89 85 84 62 91 83 82 87 89 72 60 91 83 62 94 12515 1912.7100000000 173 12515 21 19 1912.1300000000 1913.3900000000 1.2600000000 386 10112 1.0000000000 1 1 1912.7100000000 100.0000000000 19 100 82.1052631578 False False 64 81 61 58 52 71 123 127 148 60 66 61 97 92 67 82 106 64 80 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 12516 1916.3300000000 173 12516 21 21 1916.1100000000 1916.8600000000 0.7500000000 387 2723 0.2093023255 14 86 1916.2800000000 813.3676298008 21 100 543.9047619047 False False 1207 2620 581 193 52 73 115 188 994 84 372 396 294 390 1028 1321 326 233 57 817 81 12517 1929.8200000000 173 12517 30 24 1929.1300000000 1930.5900000000 1.4600000000 391 3225 2.0000000000 2 2 1929.7300000000 100.0000000000 24 100 72.9166666666 False False 100 79 82 66 91 72 82 70 61 60 51 81 70 68 71 88 58 72 61 61 97 87 61 61 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 12518 1939.9600000000 173 12518 48 48 1939.1800000000 1940.4500000000 1.2700000000 397 1378 0.7956204379 67 137 1939.9200000000 934.5272852767 48 100 4685.7291666666 False False 5596 7675 4488 3617 4483 4331 6512 6744 2532 1630 5290 4549 6748 3425 1497 8249 4140 8137 7988 8672 1619 7881 2687 5180 5729 7576 2930 7317 3550 4652 3537 4865 1312 3353 3995 6211 3285 6350 1354 7485 1043 4336 5037 4534 4988 2849 1131 3826 12519 1946.2100000000 173 12519 10 10 1945.8700000000 1946.3800000000 0.5100000000 399 394 0.2978723404 27 47 1946.0800000000 364.7700497160 10 100 236.0000000000 False False 433 200 74 363 69 111 59 321 335 395 12520 1961.8000000000 173 12520 10 8 1961.2600000000 1962.2200000000 0.9600000000 403 6630 1.0000000000 1 1 1961.8000000000 100.0000000000 8 100 80.8750000000 False False 142 82 89 89 65 52 60 68 12521 1977.1600000000 173 12521 53 47 1976.6600000000 1977.9400000000 1.2800000000 407 127 0.4000000000 8 10 1977.1200000000 111.0629433481 47 100 113.8297872340 False False 77 164 93 140 124 107 107 112 100 148 112 119 151 124 149 161 89 102 103 64 164 135 146 137 107 118 154 101 114 88 70 112 102 87 128 104 80 129 121 53 126 118 111 94 132 87 86 12522 1986.5500000000 173 12522 56 40 1985.5100000000 1987.4400000000 1.9300000000 411 685 0.2000000000 8 25 1986.6400000000 206.6664270838 40 100 109.8000000000 False False 104 231 115 95 93 87 95 125 65 92 87 71 132 54 151 69 167 147 203 174 141 109 154 87 164 68 116 84 121 84 69 139 66 91 131 86 65 105 79 76 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 12523 1997.3600000000 173 12523 46 46 1997.1200000000 1997.8800000000 0.7600000000 413 453 0.8606557377 67 122 1997.3900000000 400.1457818784 46 100 1749.0652173913 False False 3030 4263 1133 1464 1440 1973 2086 722 1442 2340 1664 1486 1153 1505 1870 3733 2006 1693 1692 2895 1377 2446 1197 1765 1273 2512 1659 1778 1326 1636 1592 1044 1239 1541 1361 1380 1565 2041 802 1527 2023 2746 1629 1319 1143 946 12524 2044.2600000000 173 12524 40 30 2043.3100000000 2045.1600000000 1.8500000000 429 3735 1.6666666666 2 3 2044.3100000000 122.2001389603 30 100 76.3000000000 False False 58 67 68 76 56 105 75 97 69 62 66 57 63 65 257 81 58 65 61 66 71 61 75 81 78 68 77 60 66 80 12525 2070.8100000000 173 12525 48 48 2070.4000000000 2071.0900000000 0.6900000000 438 2804 0.8369565217 17 92 2070.8100000000 1282.8198390676 48 100 2904.0208333333 False False 2515 4958 2830 2905 3059 2617 3321 3118 2418 2679 3241 2688 3479 3110 2130 3790 2905 3313 3244 3857 2154 3638 3150 3851 2482 3177 3152 3624 2963 1984 2837 2474 1685 2698 2912 3169 2680 2816 2026 3836 1590 3012 2944 2360 2865 2559 1967 2611 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 12526 2078.5400000000 173 12526 48 48 2077.9400000000 2078.9200000000 0.9800000000 441 3994 0.8066298342 92 181 2078.5000000000 619.1004497464 48 100 2324.8125000000 False False 1341 2802 1227 2337 2301 2346 2965 2641 2187 2060 2204 2428 3115 2428 1712 3262 1197 3076 3141 3045 1855 2946 2245 2715 2990 2772 2329 3443 2318 1671 2196 1233 1810 2070 2687 2715 2653 2522 1762 3059 1369 2530 2202 1255 2241 2241 1553 2394 12d39077-7a6c-4ba8-9ebb-cfff87cd9770 NA211001 A211001 101 True False False 1 12527 2089.8500000000 173 12527 48 48 2089.5300000000 2090.3400000000 0.8100000000 445 858 0.8275862068 21 29 2090.0000000000 1287.2012048621 48 100 778.0833333333 False False 1070 2144 1014 739 666 811 768 861 391 750 824 779 736 661 691 843 1320 803 855 601 728 858 716 936 664 675 708 990 653 941 627 1000 613 604 711 742 689 645 747 816 504 690 762 400 617 700 630 655 12528 2112.4100000000 173 12528 20 17 2111.7600000000 2113.1300000000 1.3700000000 450 7145 1.0000000000 1 1 2112.4100000000 100.0000000000 17 100 73.0588235294 False False 102 65 75 57 55 70 78 64 66 73 82 70 72 77 83 98 55 12529 2118.8300000000 173 12529 42 30 2118.0500000000 2119.5700000000 1.5200000000 452 1801 0.3333333333 4 9 2118.6800000000 159.5557029200 30 100 83.9333333333 False False 75 171 69 62 61 90 100 66 113 83 81 88 61 127 64 71 112 60 76 97 103 58 76 119 90 66 77 68 70 64 12530 2130.2000000000 173 12530 48 48 2129.9500000000 2130.6200000000 0.6700000000 456 2650 0.8958333333 35 48 2130.2300000000 161.2184329112 48 100 439.2083333333 False False 477 460 438 395 400 430 448 514 388 445 475 440 484 412 406 482 499 498 449 594 409 545 431 489 387 414 468 497 429 349 418 437 362 396 422 448 429 477 444 493 316 469 364 375 477 436 392 375 12531 2136.7000000000 173 12531 48 48 2136.1800000000 2137.1800000000 1.0000000000 457 1624 0.9180327868 25 61 2136.8000000000 442.6982511063 48 100 20809.1250000000 False False 21740 13789 21454 23962 21937 21986 19369 21775 21539 21062 20663 22197 20260 21958 23518 19136 20614 21310 18824 17085 22112 20322 21096 18514 21389 19612 19977 20202 21550 19957 21846 22082 21146 22624 21378 22774 21946 21942 21822 18196 15802 20430 20040 21127 22678 21798 21502 20796 12532 2138.2700000000 173 12532 8 8 2138.1100000000 2138.5700000000 0.4600000000 458 12803 1.0000000000 1 1 2138.2700000000 100.0000000000 8 100 14768.7500000000 False False 15382 17928 15203 9522 17011 12844 17069 13191 12533 2151.5000000000 173 12533 9 7 2150.6800000000 2151.8800000000 1.2000000000 462 14125 1.0000000000 1 1 2151.5000000000 100.0000000000 7 100 66.5714285714 False False 78 66 61 70 60 72 59 12534 2190.3400000000 173 12534 18 13 2189.3600000000 2190.7600000000 1.4000000000 471 12972 1.0000000000 1 2 2190.3600000000 100.0000000000 13 100 71.9230769230 False False 56 61 78 65 71 73 93 75 61 61 55 104 82 12535 2200.0000000000 173 12535 43 33 2199.0400000000 2201.0700000000 2.0300000000 475 6362 1.0000000000 1 1 2200.0000000000 100.0000000000 33 100 69.0606060606 False False 74 84 75 74 82 76 61 59 54 77 63 74 68 73 78 58 78 54 89 72 58 70 71 60 57 52 68 62 61 80 66 65 86 12536 2215.8900000000 173 12536 66 47 2214.6500000000 2216.8700000000 2.2200000000 477 4348 1.0000000000 1 1 2215.8900000000 100.0000000000 47 100 107.1063829787 False False 95 126 56 85 121 85 116 114 98 140 130 112 152 96 99 117 103 134 106 164 76 165 132 137 76 125 99 176 108 58 91 102 71 86 92 84 121 86 87 135 78 114 93 90 109 83 111 4096305e-227b-4c61-950f-5e1837169053 NA A225003 101 True False False 1 12537 2243.2400000000 173 12537 47 47 2242.8600000000 2244.0900000000 1.2300000000 483 3304 0.9158878504 86 107 2243.3900000000 221.3959435414 47 100 975.0212765957 False False 915 1798 1084 853 1031 885 986 1174 648 1240 930 836 879 915 1116 1360 1264 1113 1059 1085 1110 1356 998 937 603 937 1078 755 864 792 894 814 934 950 828 902 909 930 945 1107 711 920 794 990 967 980 650 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 12538 2278.2000000000 173 12538 49 49 2277.5000000000 2278.5700000000 1.0700000000 492 1494 0.8173913043 61 115 2278.2100000000 966.4195250347 49 100 5650.3265306122 False False 5122 5129 5898 5611 5795 5212 5746 5822 5509 5860 6295 5721 6216 5484 5552 5787 6121 6182 6079 5952 5062 6462 6078 6830 5551 6025 6197 6576 5929 4716 6231 5153 5055 6142 6062 6213 6175 5968 5620 6313 4071 60 5679 6237 4484 6023 5941 5251 5669 12539 2283.8600000000 173 12539 49 49 2282.7600000000 2284.7400000000 1.9800000000 493 2547 10.0000000000 1 1 2283.8600000000 100.0000000000 49 100 453.6734693877 False False 415 720 89 514 508 529 507 570 467 413 493 88 478 509 358 432 607 429 561 457 646 384 533 461 637 411 545 461 508 425 244 498 390 355 452 456 493 521 432 273 567 253 441 549 294 526 496 387 448 12540 2293.5900000000 173 12540 54 48 2292.9600000000 2294.0600000000 1.1000000000 499 3891 2.5000000000 4 4 2293.5600000000 100.0000000000 48 100 172.0625000000 False False 158 285 146 162 180 155 202 140 160 170 209 167 213 180 113 212 158 210 181 247 140 170 167 235 172 180 181 225 180 115 167 142 134 173 169 168 168 162 123 221 94 203 173 136 152 186 120 155 12541 2326.4800000000 173 12541 32 31 2325.8100000000 2326.9000000000 1.0900000000 505 1 0.2857142857 11 35 2326.5300000000 274.6711714242 31 100 164.3870967741 False False 168 128 71 159 60 372 213 159 92 456 223 205 69 244 118 123 111 316 77 200 132 78 376 59 68 64 101 161 60 108 325 12542 2351.8600000000 173 12542 52 48 2351.1600000000 2352.4300000000 1.2700000000 514 3697 6.0000000000 1 1 2351.8600000000 100.0000000000 48 100 216.1250000000 False False 370 694 553 153 218 141 158 239 152 163 250 168 165 181 130 197 516 147 218 206 204 262 196 307 129 177 175 269 169 298 159 307 121 143 159 147 212 136 182 188 93 226 169 308 112 256 101 150 12543 2381.0700000000 173 12543 57 42 2379.9100000000 2382.3800000000 2.4700000000 521 7122 1.0000000000 1 1 2381.0700000000 100.0000000000 42 100 90.0476190476 False False 76 146 108 83 55 89 79 80 85 79 94 104 83 68 110 92 156 113 116 72 145 68 58 92 100 124 109 85 107 97 67 93 74 89 64 62 85 76 63 95 87 54 12544 2400.9500000000 173 12544 53 42 2400.0000000000 2401.8200000000 1.8200000000 525 4438 0.5000000000 1 4 2400.9200000000 106.3963988028 42 100 97.9047619047 False False 171 147 92 73 102 94 100 69 73 98 78 129 81 131 107 190 124 154 64 127 86 75 86 119 82 131 90 104 66 100 56 100 85 66 85 64 112 81 96 61 62 101 12545 2564.6500000000 173 12545 49 47 2564.1800000000 2565.2600000000 1.0800000000 559 8000 1.0000000000 1 1 2564.6500000000 100.0000000000 47 100 166.1063829787 False False 222 295 201 171 198 132 147 199 76 129 191 136 192 164 163 203 217 196 144 151 157 172 187 168 116 76 185 162 151 196 153 134 173 222 139 148 167 134 212 151 207 111 128 136 194 179 122 12546 2601.8000000000 173 12546 12 10 2601.3400000000 2602.5600000000 1.2200000000 566 11981 1.0000000000 1 1 2601.8000000000 100.0000000000 10 100 65.3000000000 False False 66 72 65 66 57 68 73 67 65 54 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 12547 2616.6300000000 173 12547 47 47 2615.9800000000 2617.0900000000 1.1100000000 569 1103 0.9310344827 48 87 2616.6300000000 971.5056866241 47 100 7210.9787234042 False False 7167 6778 7246 6340 7569 6666 6347 6747 8444 8385 6161 7931 6710 7243 9866 6590 7088 6718 6725 6754 8771 6783 7863 6663 6371 6445 7333 6828 8573 6883 6556 7461 8687 7947 6248 6813 6254 6547 8099 6382 6251 7084 7105 7627 7248 9036 7583 12548 2619.7000000000 173 12548 18 16 2619.1600000000 2620.8100000000 1.6500000000 569 1222 4.0000000000 1 1 2619.7000000000 100.0000000000 16 100 4132.0625000000 False False 832 2303 6469 4284 4997 8901 488 3494 1844 7343 823 5924 3431 3848 3214 7918 12549 2621.6300000000 173 12549 17 17 2621.3400000000 2622.4800000000 1.1400000000 569 1109 0.4736842105 11 19 2621.6600000000 426.4396599886 17 100 4655.9411764705 False False 3331 4029 5468 5288 5519 5355 5268 6107 5386 4289 578 5972 5144 5511 4394 4351 3161 12550 2657.2900000000 173 12550 50 35 2656.2600000000 2658.3300000000 2.0700000000 580 3430 2.0000000000 1 1 2657.2900000000 100.0000000000 35 100 74.6285714285 False False 81 121 71 61 85 65 80 79 63 67 80 57 68 57 52 89 80 66 67 72 63 64 62 84 96 89 91 71 71 66 61 65 79 118 71 12551 2684.9300000000 173 12551 8 8 2684.6600000000 2685.2700000000 0.6100000000 588 5501 1.0000000000 1 1 2684.9300000000 100.0000000000 8 100 68.8750000000 False False 58 69 70 79 70 57 88 60 12552 2719.8600000000 173 12552 55 48 2719.1300000000 2720.5700000000 1.4400000000 598 984 2.2000000000 3 5 2719.9000000000 105.3559556986 48 100 198.2708333333 False False 160 282 106 177 214 261 259 239 194 180 254 221 223 216 141 226 136 256 208 253 166 226 236 234 244 188 176 198 198 178 179 113 139 140 229 225 215 146 176 231 109 212 209 130 237 213 156 208 12553 2731.4000000000 173 12553 48 43 2730.3800000000 2732.2900000000 1.9100000000 600 2472 1.5000000000 2 2 2731.3300000000 103.8006875240 43 100 111.8372093023 False False 112 195 130 69 114 101 106 146 62 146 93 164 72 65 157 162 143 133 168 57 194 65 95 117 127 65 85 52 123 101 133 81 80 139 88 130 141 88 168 89 116 69 68 12554 2786.3300000000 173 12554 59 43 2785.1700000000 2787.2300000000 2.0600000000 615 6780 1.0000000000 1 2 2786.3800000000 103.7492637774 43 100 81.0697674418 False False 74 79 92 76 65 74 90 63 57 104 101 53 92 74 68 85 70 88 88 78 105 88 143 62 92 80 64 78 69 89 109 77 64 92 75 84 71 111 57 69 77 96 63 12555 2798.8400000000 173 12555 57 54 2797.8600000000 2799.3700000000 1.5100000000 617 9280 1.0000000000 1 2 2798.8800000000 104.3173837098 54 100 526.0000000000 False False 523 270 644 499 491 486 363 138 575 677 490 529 258 849 698 615 325 960 270 498 754 446 442 701 649 753 451 820 406 213 590 725 421 163 776 673 740 463 309 547 657 797 468 430 586 491 111 414 451 187 924 866 613 209 12556 2856.0900000000 173 12556 7 7 2855.7300000000 2856.6700000000 0.9400000000 634 13393 1.0000000000 2 2 2855.9500000000 100.0000000000 7 100 79.7142857142 False False 84 97 79 72 70 61 95 12557 2876.9500000000 173 12557 11 11 2876.4500000000 2877.3500000000 0.9000000000 639 6150 1.0000000000 1 1 2876.9500000000 100.0000000000 11 100 71.2727272727 False False 56 63 106 61 57 59 92 67 86 85 52 12558 3071.8400000000 173 12558 52 39 3070.8200000000 3073.4900000000 2.6700000000 670 2115 0.0975609756 18 41 3071.9000000000 185.2721346023 39 100 96.0256410256 False False 94 189 136 97 73 127 91 78 93 108 67 132 110 89 121 63 117 64 150 53 96 92 87 79 121 74 113 90 78 115 84 84 77 63 53 112 118 91 66 12559 3323.6800000000 173 12559 54 44 3322.6300000000 3324.9600000000 2.3300000000 754 2909 1.0000000000 2 2 3323.7700000000 100.0000000000 44 100 138.3409090909 False False 128 200 192 97 98 133 136 221 86 112 119 114 155 94 230 125 168 160 149 251 95 138 124 62 91 148 101 77 85 88 155 92 171 98 179 147 256 80 107 87 103 242 174 219 12560 956.1100000000 174 12560 55 55 955.8100000000 956.5900000000 0.7800000000 1 7840 1.0000000000 1 2 956.1100000000 184.7155435023 55 100 996.6727272727 False False 1052 1110 962 1123 1154 1002 644 724 1094 1172 1173 974 850 1188 1052 1059 679 1123 1079 372 1038 1121 1117 1147 1244 835 1214 944 1109 1483 1015 1000 1215 1113 1170 1007 864 555 1003 1085 1176 1084 1092 990 1031 1107 851 701 555 636 1146 1176 868 816 723 12561 960.1600000000 174 12561 55 55 959.8500000000 960.5200000000 0.6700000000 3 11882 1.0000000000 1 1 960.1600000000 100.0000000000 55 100 1912.2000000000 False False 2375 2760 5245 1794 1710 1963 1608 1571 1790 2308 1721 1686 1595 1723 1665 1809 1839 1613 2118 1399 2010 3712 1723 1522 1864 1917 1702 1710 1862 1595 1871 1759 1774 1770 2012 1879 2629 1899 1644 1714 1780 1872 1855 1785 1517 2086 1760 1338 1473 1569 2070 1971 1794 1784 1657 12562 971.6500000000 174 12562 53 53 971.2300000000 972.3200000000 1.0900000000 8 1977 3.0000000000 1 1 971.6500000000 100.0000000000 53 100 215.2075471698 False False 74 92 166 134 116 74 218 79 189 838 172 189 88 212 109 71 113 84 91 689 80 115 2423 108 95 109 79 195 111 76 104 156 914 100 76 62 494 146 71 133 126 101 168 235 106 89 91 94 501 122 86 130 112 12563 1016.8500000000 174 12563 57 55 1016.4700000000 1017.3100000000 0.8400000000 24 14572 1.0000000000 1 1 1016.8500000000 100.0000000000 55 100 257.3454545454 False False 246 262 237 303 281 268 157 229 297 313 255 256 261 308 275 286 170 257 299 90 299 295 318 244 292 263 277 285 316 275 208 295 357 259 272 274 216 168 279 278 298 271 321 244 255 286 239 221 129 148 273 292 240 228 189 12564 1036.5100000000 174 12564 51 48 1035.9700000000 1037.1300000000 1.1600000000 31 13416 1.0000000000 1 1 1036.5100000000 100.0000000000 48 100 194.0208333333 False False 139 406 232 245 123 188 159 91 118 151 170 163 349 179 126 180 183 274 153 238 153 189 237 288 222 178 134 320 241 169 274 193 303 196 241 172 216 135 114 182 150 182 217 117 130 187 125 181 12565 1040.6100000000 174 12565 47 47 1039.6500000000 1041.7900000000 2.1400000000 32 6911 1.0000000000 1 1 1040.6100000000 100.0000000000 47 100 817.3617021276 False False 792 206 1320 721 142 323 508 448 724 660 765 274 904 940 491 985 2075 764 1267 732 1036 1043 1596 1233 474 765 1844 1084 829 608 494 191 1373 1309 1102 1392 800 521 647 624 447 395 341 773 1029 954 471 12566 1050.8000000000 174 12566 57 54 1049.4100000000 1052.2400000000 2.8300000000 36 5416 1.0000000000 1 1 1050.8000000000 100.0000000000 54 100 146.6666666666 False False 140 89 151 120 142 66 137 124 165 145 205 126 195 190 179 128 160 198 84 177 86 93 110 135 192 87 199 189 115 125 163 104 192 160 134 158 146 148 164 154 146 145 169 116 201 142 161 84 101 206 175 186 188 125 12567 1061.6600000000 174 12567 19 16 1061.0300000000 1062.4500000000 1.4200000000 39 9823 1.0000000000 1 1 1061.6600000000 100.0000000000 16 100 72.8125000000 False False 55 62 77 62 87 72 56 115 67 74 78 111 62 57 64 66 12568 1085.0000000000 174 12568 57 53 1084.0600000000 1086.4800000000 2.4200000000 48 8557 1.0000000000 1 1 1085.0000000000 100.0000000000 53 100 302.0188679245 False False 494 502 294 361 269 247 234 104 291 149 266 296 86 367 299 238 284 266 236 263 1265 293 292 293 242 268 297 303 278 275 299 305 317 301 238 515 267 313 269 278 262 272 231 348 279 279 230 230 381 257 287 255 242 12569 1095.8400000000 174 12569 55 55 1095.5500000000 1096.3400000000 0.7900000000 52 12561 1.0000000000 1 2 1095.8200000000 178.9092909373 55 100 551.7272727272 False False 588 528 419 590 550 542 479 630 499 678 521 564 538 536 654 536 360 589 680 355 827 549 544 540 588 602 538 578 559 535 477 549 506 604 589 544 502 510 572 599 578 515 549 555 576 714 531 604 418 392 632 506 585 567 475 12570 1104.1800000000 174 12570 15 15 1103.8500000000 1104.5300000000 0.6800000000 56 4480 0.8000000000 3 5 1104.1800000000 117.7602334472 15 100 119.7333333333 False False 236 101 57 167 229 172 98 67 85 101 67 173 76 79 88 12571 1117.7100000000 174 12571 33 31 1116.9800000000 1118.3500000000 1.3700000000 63 15178 1.0000000000 1 1 1117.7100000000 100.0000000000 31 100 71.9032258064 False False 83 83 51 87 56 78 73 62 73 76 101 62 62 84 63 79 84 59 54 57 72 58 67 91 59 69 73 65 83 85 80 0f3d1985-dba7-4525-92f5-cef822a2a08f NA114002 (classified unknown) A114002 101 True False False 1 12572 1131.1800000000 174 12572 50 50 1130.2000000000 1132.1800000000 1.9800000000 70 1857 0.6785714285 16 28 1131.1400000000 6986.6407916513 50 100 2683.6200000000 False False 263 4810 447 869 6662 2963 2591 97 2389 13141 2256 1829 4129 2122 3054 6434 1237 972 5629 1196 275 281 1048 1616 844 506 6752 1030 1437 1545 4317 6824 1048 3152 884 249 1148 1340 1404 270 5251 2810 3359 4482 8057 991 1938 1841 673 5719 12573 1139.4200000000 174 12573 34 24 1138.1500000000 1140.8200000000 2.6700000000 71 729 1.0000000000 1 1 1139.4200000000 100.0000000000 24 100 84.0000000000 False False 84 184 106 97 71 67 53 68 108 116 105 66 66 83 54 60 112 68 85 53 94 61 65 90 756b6d85-e691-472b-bd12-48bfa7599ca3 Isopentylamine (2TMS) A115001 101 True False False 1 12574 1146.4900000000 174 12574 48 48 1146.2700000000 1147.0000000000 0.7300000000 72 2644 0.6666666666 1 6 1146.4900000000 815.6116105264 48 100 3407.6458333333 False False 4724 9572 5129 2723 3932 2835 2630 3197 2618 2469 3938 3251 2070 2941 2484 3185 5158 3732 4366 5568 2170 5215 2723 2291 3316 4757 3179 2514 3129 5260 2939 5401 1609 2812 2620 3142 2586 3709 2065 4305 1795 2290 3083 3516 3860 2661 1802 2296 12575 1155.7900000000 174 12575 23 16 1154.9000000000 1156.9300000000 2.0300000000 75 7736 1.0000000000 1 1 1155.7900000000 100.0000000000 16 100 77.7500000000 False False 64 72 64 84 131 68 78 69 77 70 120 68 55 68 94 62 556ea0ef-8989-41ae-8023-7703dac7160c D116201 A116012 101 True False False 1 12576 1162.3100000000 174 12576 55 55 1162.2100000000 1162.6800000000 0.4700000000 78 4722 0.9000000000 1 10 1162.3300000000 1076.0676630738 55 100 2883.9636363636 False False 2062 2595 1960 2703 2428 2286 2195 3750 2288 2733 2989 5525 3094 1917 3841 2430 1824 2758 5892 1853 3615 2022 1901 2490 2369 4964 2125 2957 2143 2589 2432 2660 1966 3443 2762 2279 2354 4385 2881 3111 2042 2809 2365 5461 2467 3060 5352 3342 1881 1881 2658 2258 2519 5357 2595 12577 1171.8600000000 174 12577 8 8 1171.2900000000 1172.2500000000 0.9600000000 81 10583 1.0000000000 1 1 1171.8600000000 100.0000000000 8 100 64.2500000000 False False 59 59 69 63 58 76 74 56 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline 9605bd7c-d569-4828-ad7f-6ed100146953 Proline (1TMS) A117006 101 C8H17NO2Si True False False 1 12578 1178.3700000000 174 12578 56 54 1177.4600000000 1179.2200000000 1.7600000000 86 3774 0.8275862068 20 29 1178.6000000000 264.0458170351 54 100 1340.1296296296 False False 3050 1850 1391 1439 708 1177 74 2540 69 397 204 68 1495 55 863 911 495 238 1925 81 3918 4230 2652 5572 208 3724 445 2066 1637 2449 537 3420 490 1811 1176 2193 214 392 806 2320 934 2579 225 2355 75 199 58 850 763 2492 1211 458 206 672 12579 1182.7700000000 174 12579 53 53 1182.4500000000 1183.2400000000 0.7900000000 88 13250 1.0000000000 1 1 1182.7700000000 100.0000000000 53 100 412.2075471698 False False 396 355 449 389 383 324 438 451 454 374 454 446 414 477 425 339 384 596 329 496 430 374 315 436 511 384 460 411 324 372 466 376 429 372 405 399 366 476 442 453 457 449 501 283 410 388 454 282 249 470 464 473 393 12580 1189.7100000000 174 12580 55 55 1189.3800000000 1190.0500000000 0.6700000000 89 6741 1.0000000000 1 1 1189.7100000000 100.0000000000 55 100 786.5272727272 False False 840 938 727 876 897 749 650 733 777 821 828 799 685 800 739 797 664 770 797 632 796 843 809 913 926 808 814 870 811 741 778 814 817 829 834 790 755 719 812 881 895 781 825 773 824 759 705 742 530 616 884 800 839 787 620 12581 1196.5400000000 174 12581 31 28 1195.5600000000 1197.4600000000 1.9000000000 91 5167 1.0000000000 1 1 1196.5400000000 100.0000000000 28 100 125.5357142857 False False 61 99 97 185 53 66 115 444 68 61 181 110 53 144 83 75 95 192 282 70 58 85 221 117 98 140 185 77 12582 1204.3600000000 174 12582 55 55 1204.1400000000 1204.6400000000 0.5000000000 95 6108 1.0000000000 1 2 1204.3600000000 125.6481268519 55 100 1058.1272727272 False False 1073 1193 878 1136 1031 955 942 1018 1036 1057 1075 1225 971 957 1070 1090 723 1148 1341 830 1202 1024 1036 1085 1168 1257 1107 1167 1056 1073 907 1086 1038 1199 1130 993 1040 1003 1135 1101 1058 1165 1179 1134 1097 1049 1043 1040 787 785 1108 1028 1108 1190 870 12583 1211.4600000000 174 12583 55 55 1211.1900000000 1211.8500000000 0.6600000000 96 8380 1.0000000000 1 2 1211.4700000000 110.9738606447 55 100 772.8909090909 False False 751 880 645 849 756 735 620 747 722 786 791 932 669 695 790 800 642 870 933 568 863 752 762 773 877 953 686 817 780 750 658 871 684 923 834 632 744 816 882 803 782 760 762 837 780 742 839 761 508 630 863 752 823 929 700 12584 1222.5000000000 174 12584 59 55 1222.0600000000 1223.1800000000 1.1200000000 103 5784 2.0000000000 1 1 1222.5000000000 100.0000000000 55 100 171.5636363636 False False 134 177 136 145 165 116 138 194 131 129 147 268 225 138 218 173 133 197 354 88 220 124 132 167 143 305 156 207 145 152 139 151 115 182 145 94 136 263 151 190 161 165 131 318 121 163 314 171 154 136 158 145 106 322 148 12585 1240.8500000000 174 12585 55 55 1240.6700000000 1241.1300000000 0.4600000000 110 8997 1.0000000000 1 2 1240.8400000000 534.2823928235 55 100 1570.9272727272 False False 1585 1691 1375 1675 1586 1448 1362 1377 1647 1664 1635 1617 1384 1539 1705 1680 1515 1701 1796 1195 1810 1589 1563 1601 1660 1772 1562 1718 1646 1469 1394 1770 1492 1697 1658 1537 1662 1429 1593 1680 1722 1778 1631 1486 1622 1500 1396 1355 1307 1366 1678 1584 1512 1615 1370 12586 1253.0500000000 174 12586 47 47 1252.2800000000 1253.5500000000 1.2700000000 114 4377 39.0000000000 1 1 1253.0500000000 100.0000000000 47 100 792.7872340425 False False 746 511 1124 728 752 655 1179 511 255 1026 1006 693 678 541 764 874 1287 825 1161 373 1274 739 892 1022 870 840 1351 726 516 1085 697 379 1020 756 1231 929 960 290 1149 241 547 589 493 1031 856 526 563 587ce5aa-008a-469c-ab39-82cc4d0ca779 Ethanolamine Alcohol (Amino) M000096 101 no C2H7NO InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 141-43-5 ChEBI:16000 C00189 ethanolamine 3771176a-f95b-494a-8172-e57260ac372c Ethanolamine (3TMS) A128002 101 C11H31NOSi3 5630-81-9 True False False 1 12587 1259.4400000000 174 12587 55 55 1259.1200000000 1259.7400000000 0.6200000000 118 3853 1.0000000000 1 18 1259.4500000000 23277.0999345662 55 100 179113.0363636360 False False 164864 196443 136998 209417 174672 154573 144821 160816 175430 182263 159098 221749 155699 146200 180684 175040 155849 198107 262417 154519 185385 165077 165385 169655 187478 242018 167478 194397 169564 176529 145474 194826 175610 212635 172165 164319 159800 221048 205820 199575 174588 212140 176862 212241 193567 154701 179277 152568 155393 142106 164797 167844 185512 241586 154138 12588 1285.7200000000 174 12588 8 7 1285.4500000000 1286.2200000000 0.7700000000 127 3239 1.0000000000 1 1 1285.7200000000 100.0000000000 7 100 78.2857142857 False False 130 66 74 68 57 65 88 12589 1289.8900000000 174 12589 34 27 1289.1500000000 1290.7100000000 1.5600000000 128 6182 1.0000000000 1 1 1289.8900000000 100.0000000000 27 100 71.5925925925 False False 67 111 68 65 63 65 61 76 87 58 86 62 57 91 55 76 80 60 91 70 52 71 56 88 82 63 72 12590 1296.3300000000 174 12590 40 31 1295.1400000000 1296.9700000000 1.8300000000 130 1988 0.1034482758 31 58 1296.3200000000 985.9683735000 31 100 391.7741935483 False False 155 129 1356 65 259 745 124 70 152 1600 2289 149 311 108 444 156 118 78 545 124 105 219 447 116 213 126 887 780 94 78 103 b72ba06c-60e9-4a83-a24a-a2d7f465bb65 Glycine Acid (Amino) M000031 101 no C2H5NO2 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) 56-40-6 ChEBI:15428 C00037 glycine 4ca0f2ad-18d5-4044-8350-504ffe609b2c Glycine (3TMS) A133001 101 C11H29NO2Si3 5630-82-0 True False False 1 12591 1302.0500000000 174 12591 55 55 1301.5400000000 1302.5700000000 1.0300000000 132 4404 0.7333333333 1 15 1302.0300000000 8715.4716810522 55 100 27935.3272727273 False False 21735 44257 43001 20828 24263 23323 48259 352 30943 587 21900 12190 675 28217 1280 18628 32210 19272 21491 62087 5260 27742 23054 40096 49906 18713 26176 16465 36011 26494 42553 15461 30896 17299 25524 29417 26093 20823 22815 23326 31172 21388 49785 19877 29537 1983 13255 487 33842 44124 180530 23374 22049 15596 49822 12592 1309.1900000000 174 12592 55 48 1308.6000000000 1309.8200000000 1.2200000000 136 1816 2.6666666666 1 3 1309.2000000000 102.5946986418 48 100 242.2500000000 False False 195 386 215 166 193 216 160 204 279 573 142 215 126 252 455 166 300 232 191 184 612 192 316 262 159 140 279 219 188 174 163 156 381 209 265 158 222 162 504 176 354 135 153 213 185 192 388 221 12593 1319.2700000000 174 12593 46 42 1318.7200000000 1320.1500000000 1.4300000000 140 3081 26.0000000000 1 1 1319.2700000000 100.0000000000 42 100 109.2857142857 False False 70 116 78 81 128 92 102 104 74 140 107 88 125 108 116 67 120 164 116 103 154 103 91 94 163 113 101 146 66 143 121 139 108 147 92 83 90 77 94 124 140 102 12594 1327.0700000000 174 12594 57 55 1326.5300000000 1327.5600000000 1.0300000000 144 15008 1.0000000000 1 1 1327.0700000000 100.0000000000 55 100 198.5272727272 False False 183 208 169 133 148 176 187 228 180 113 259 385 154 120 237 123 120 177 393 160 235 156 134 181 190 314 107 143 188 174 227 152 126 266 203 138 138 401 250 203 142 163 186 392 174 137 438 158 218 235 143 121 159 375 99 12595 1332.4200000000 174 12595 59 51 1331.8300000000 1332.9400000000 1.1100000000 146 5591 1.0000000000 1 1 1332.4200000000 100.0000000000 51 100 92.1372549019 False False 72 103 78 104 77 89 103 61 65 84 138 83 61 98 85 68 117 90 88 79 81 92 81 150 95 129 79 86 70 91 111 101 80 90 94 104 69 99 95 93 68 96 125 82 106 90 99 71 83 157 89 12596 1345.2500000000 174 12596 10 9 1344.6800000000 1345.7800000000 1.1000000000 153 7048 1.0000000000 1 1 1345.2500000000 100.0000000000 9 100 65.2222222222 False False 63 55 52 59 61 74 83 65 75 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 12597 1350.0000000000 174 12597 48 48 1349.5400000000 1350.2900000000 0.7500000000 154 4216 0.8627450980 24 51 1350.0200000000 664.1614926870 48 100 1619.2291666666 False False 825 1559 2663 842 941 2500 3527 1102 1102 260 2796 1420 6871 691 342 6369 966 1248 1374 2927 328 1109 781 1567 921 2337 724 1141 647 1117 2478 1397 1843 1065 682 1030 961 2329 227 932 287 4593 4518 961 1180 993 246 1004 12598 1360.9200000000 174 12598 62 55 1360.3600000000 1361.4100000000 1.0500000000 158 9678 1.0000000000 1 1 1360.9200000000 100.0000000000 55 100 174.0000000000 False False 176 247 130 209 143 180 196 88 135 87 184 205 101 184 254 236 268 174 124 260 273 127 134 201 144 236 200 225 114 136 143 171 172 182 160 189 247 231 130 195 182 193 175 160 167 109 95 85 267 213 242 89 175 127 100 12599 1368.3500000000 174 12599 8 7 1367.9500000000 1368.7600000000 0.8100000000 161 10871 1.0000000000 1 1 1368.3500000000 100.0000000000 7 100 78.2857142857 False False 54 61 95 115 59 83 81 12600 1375.3000000000 174 12600 50 42 1374.7200000000 1375.8200000000 1.1000000000 163 4120 0.1250000000 3 24 1375.2600000000 360.3680430380 42 100 145.4761904761 False False 88 275 79 65 193 302 68 69 65 200 142 444 87 54 512 75 71 78 192 78 62 149 104 202 60 91 103 219 110 255 81 98 83 157 69 77 405 303 83 84 65 113 12601 1387.8900000000 174 12601 21 20 1387.5100000000 1388.0900000000 0.5800000000 170 13207 1.0000000000 1 1 1387.8900000000 100.0000000000 20 100 110.3500000000 False False 63 129 90 89 84 55 195 89 189 85 134 255 89 106 60 157 61 65 104 108 12602 1393.8600000000 174 12602 24 18 1393.4700000000 1394.8300000000 1.3600000000 173 14391 1.0000000000 1 1 1393.8600000000 100.0000000000 18 100 88.3333333333 False False 94 66 101 53 138 122 91 82 145 82 76 65 54 71 122 84 80 64 12603 1403.5800000000 174 12603 75 47 1402.8700000000 1404.2200000000 1.3500000000 179 4131 1.0000000000 1 1 1403.5800000000 100.0000000000 47 100 122.9361702127 False False 121 173 121 132 143 115 159 58 129 74 91 87 105 212 79 297 77 75 213 154 201 142 58 111 131 173 85 111 69 97 139 115 123 86 89 139 95 157 168 59 54 209 152 102 95 100 103 3dd5cd2f-352d-4acf-accc-b5b6d7bac5c9 NA A143002 101 True False False 1 12604 1408.8400000000 174 12604 55 55 1408.5900000000 1409.1200000000 0.5300000000 181 3557 0.8571428571 1 7 1408.8600000000 1241.9549379964 55 100 3350.1090909090 False False 3242 3596 3840 3399 3489 3903 4006 3009 3507 2606 3441 2167 2920 3202 3471 3417 3976 2967 2058 3914 3945 3495 3586 3509 4323 2409 3273 3203 3862 3318 3614 3119 3269 2765 3712 3641 3722 4390 3301 2953 3450 3222 4021 1924 3305 3262 2463 3473 3926 3820 3343 3360 3614 2119 3415 12605 1413.5500000000 174 12605 34 31 1412.9700000000 1413.9200000000 0.9500000000 184 7687 1.0000000000 1 1 1413.5500000000 100.0000000000 31 100 90.0645161290 False False 66 99 62 81 109 87 65 130 68 132 85 104 77 114 51 64 79 77 83 112 55 121 57 105 96 59 73 114 152 128 87 f6a88d9f-29ce-44c8-a1c8-4ee014fd4701 NA A143003 101 True False False 1 12606 1418.4800000000 174 12606 55 55 1418.2900000000 1418.7000000000 0.4100000000 187 1827 1.0000000000 1 11 1418.4500000000 2480.1124135838 55 100 6626.3636363636 False False 6551 7296 7428 6482 6889 7854 8140 5684 6733 4770 7187 4083 5322 7071 7318 6878 7986 5505 3656 8065 7590 7149 6961 7049 8464 4729 6735 6150 6914 6273 7320 6468 6786 5583 7261 7510 7534 8928 6513 5815 6931 6847 7799 3568 6627 6040 4433 6686 7808 8172 7031 6532 7050 3766 6530 12607 1422.8500000000 174 12607 48 48 1422.6700000000 1423.1200000000 0.4500000000 189 12824 1.0000000000 1 1 1422.8500000000 100.0000000000 48 100 769.6875000000 False False 293 860 269 639 627 720 874 489 824 1429 467 541 739 938 1404 1055 307 660 621 827 1401 473 884 414 713 653 715 412 819 494 585 339 1736 963 841 520 668 560 1381 877 1442 974 935 379 448 704 1197 835 12608 1428.4200000000 174 12608 55 55 1428.2600000000 1428.6400000000 0.3800000000 192 5734 0.8888888888 1 9 1428.4000000000 1647.1749440280 55 100 7689.4909090909 False False 7852 8415 8409 7835 7986 8809 9255 6629 8062 5383 8374 5023 6387 7838 8542 8189 9068 6861 4667 9235 8659 8039 7911 8318 9068 6007 7913 7574 8160 7342 8452 7499 7709 6637 8463 8040 9013 10202 7290 6772 7874 7976 8797 4509 7631 6938 5343 7809 9196 8669 8011 7400 8313 4790 7779 f2e03d92-6230-47e2-a63a-820cc374380a NA A145005 101 True False False 1 12609 1442.0700000000 174 12609 55 55 1441.8100000000 1442.3200000000 0.5100000000 196 7221 0.8333333333 2 6 1442.0600000000 374.4257291280 55 100 838.1636363636 False False 851 971 809 881 850 900 989 707 957 624 906 509 679 974 864 856 1115 667 451 1067 863 898 893 907 1029 592 954 836 827 824 897 853 992 694 925 854 1092 896 830 633 928 838 957 418 913 827 516 838 990 1053 1017 847 881 448 712 4ecce1ef-4ac5-444e-8499-e543f3f8a305 NA A147001 101 True False False 1 12610 1452.0500000000 174 12610 55 55 1451.9000000000 1452.3200000000 0.4200000000 201 5796 1.0000000000 1 7 1452.0500000000 1413.9884012064 55 100 3331.9636363636 False False 3400 3388 3632 3632 3247 3631 3606 2827 3467 2938 3437 2521 2671 3572 3481 3589 4063 3090 2328 3902 3777 3412 3359 3371 3859 2828 3568 3300 3675 3043 3378 3442 3342 3152 3413 3600 3905 3870 3444 3108 3523 3525 3701 2126 3321 3213 2436 3361 3606 3663 3489 3073 3534 2278 3141 e1c96184-edca-44c4-bb80-68492e5bf368 NA145015 A145015 101 True False False 1 12611 1455.4900000000 174 12611 55 55 1455.2700000000 1455.7000000000 0.4300000000 202 4792 1.0000000000 3 24 1455.4000000000 3076.6632831020 55 100 8099.6181818181 False False 8664 9871 9732 8297 8420 9709 10058 6394 9245 4986 8540 3327 6486 9245 9010 8870 10807 6695 2631 10690 10085 9537 9245 9506 10542 4292 9657 7222 9515 7916 9127 7841 8964 5685 9375 8758 10427 9475 7362 5788 8944 7652 9955 2492 8482 7441 3473 7896 10005 10269 9657 8104 8720 2724 7669 12612 1458.5700000000 174 12612 13 13 1458.3300000000 1458.8100000000 0.4800000000 204 8504 1.0000000000 1 1 1458.5700000000 100.0000000000 13 100 114.5384615384 False False 62 114 132 70 150 52 200 60 114 229 68 160 78 12613 1462.9100000000 174 12613 49 48 1462.5500000000 1463.3000000000 0.7500000000 206 1072 22.0000000000 1 1 1462.9100000000 100.0000000000 48 100 452.8541666666 False False 255 653 475 426 513 506 467 493 285 566 551 379 479 474 443 838 395 514 549 621 508 777 462 415 338 576 446 412 370 262 357 194 392 380 387 429 393 379 483 675 282 466 451 442 520 351 316 392 12614 1469.8100000000 174 12614 55 42 1469.1700000000 1470.3000000000 1.1300000000 210 10977 1.0000000000 1 1 1469.8100000000 100.0000000000 42 100 88.2142857142 False False 74 126 84 117 93 106 83 75 90 90 88 99 116 71 108 78 89 107 131 110 84 75 109 82 99 62 82 69 83 120 67 90 84 78 105 61 62 71 71 82 63 71 12615 1475.7300000000 174 12615 50 49 1475.0000000000 1476.4300000000 1.4300000000 211 646 10.5000000000 1 2 1475.7000000000 102.1075083892 49 100 342.8367346938 False False 132 236 137 280 279 259 145 180 350 1112 228 69 176 230 469 1203 302 162 237 126 202 1181 223 549 320 222 114 438 194 274 84 252 68 994 412 292 150 270 118 956 204 720 220 280 98 227 358 807 260 12616 1488.7000000000 174 12616 67 54 1488.2500000000 1489.1800000000 0.9300000000 217 13329 1.0000000000 1 1 1488.7000000000 100.0000000000 54 100 147.4074074074 False False 125 119 65 145 129 147 117 152 101 179 244 116 89 173 133 118 138 295 112 139 109 97 113 99 267 84 129 85 134 109 146 105 167 121 135 134 353 121 122 104 146 123 314 147 109 323 113 125 155 138 82 139 290 186 12617 1499.6200000000 174 12617 14 10 1499.0300000000 1500.1800000000 1.1500000000 221 14554 1.0000000000 1 1 1499.6200000000 100.0000000000 10 100 81.3000000000 False False 80 58 76 74 78 87 123 96 66 75 12618 1501.6400000000 174 12618 62 55 1500.6100000000 1502.0700000000 1.4600000000 221 4654 1.0000000000 1 1 1501.6400000000 100.0000000000 55 100 231.9090909090 False False 84 103 464 126 304 252 372 212 163 109 121 156 280 141 359 151 301 139 203 530 267 101 161 206 172 439 116 244 73 251 215 191 140 290 109 147 277 680 269 206 212 117 179 276 144 255 276 254 546 481 123 143 267 165 193 12619 1508.7700000000 174 12619 55 55 1507.9800000000 1509.6800000000 1.7000000000 226 6423 1.0000000000 1 1 1508.7700000000 100.0000000000 55 100 432.6181818181 False False 194 131 482 480 226 553 548 425 284 187 441 667 289 426 341 251 584 287 711 1061 374 206 89 252 246 482 112 469 287 337 267 382 108 262 163 569 138 2295 374 326 520 461 260 728 292 312 619 366 1053 650 280 193 742 602 410 c5c3dc27-c105-4d18-8a52-f51978b32d24 Butyric acid, 4-amino- Acid (Amino) M000114 101 no C4H9NO2 InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) 56-12-2 ChEBI:16865 C00334 GABA 6777816a-975b-4b53-b039-3cb26d469c47 Butanoic acid, 4-amino- (3TMS) A153003 101 C13H33NO2Si3 39508-23-1 True False False 1 12620 1523.9400000000 174 12620 48 48 1523.6800000000 1524.3000000000 0.6200000000 232 7820 1.0000000000 1 3 1523.9400000000 6219.5420202869 48 100 6307.4375000000 False False 8516 21892 1970 2603 760 973 2506 318 1525 3320 1680 5217 5991 1000 1347 2902 39215 41618 2115 24220 2302 2488 1816 26971 1979 1613 2930 35286 2412 11785 1725 3249 4417 2251 1838 1480 2216 465 2485 1446 2822 2992 1744 6987 943 2886 509 3032 12621 1527.7200000000 174 12621 52 51 1527.2200000000 1528.0800000000 0.8600000000 234 4167 11.0000000000 1 1 1527.7200000000 100.0000000000 51 100 41467.7254901961 False False 21189 35393 13957 68002 56097 39441 19797 35960 56687 83940 36744 140 40461 8507 70588 99739 12636 122 11361 19835 38527 17991 77788 50119 69740 37010 46814 26227 66501 20970 72054 18365 49427 14782 22058 68912 78538 37519 65243 29069 90642 56860 112 42637 20443 17567 20497 42817 55392 93059 36578 12622 1562.4200000000 174 12622 37 27 1561.6000000000 1562.9300000000 1.3300000000 253 10308 1.0000000000 1 1 1562.4200000000 100.0000000000 27 100 72.0740740740 False False 82 63 76 59 68 79 60 75 70 128 76 82 56 59 68 66 57 65 70 85 92 86 60 62 60 88 54 60bc7032-7cec-4b97-b365-ea6e475e6e3c Phenethylamine Amine (Aromatic) M000536 101 no C8H11N InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 64-04-0 ChEBI:18397 C05332 c558ef80-2a76-4273-964b-bd30ecc3ce8f Phenethylamine (2TMS) A156006 101 C14H27NSi2 58367-45-6 True False False 1 12623 1573.8600000000 174 12623 48 48 1573.6200000000 1574.1900000000 0.5700000000 257 8586 1.0000000000 1 3 1573.8700000000 271.0379937684 48 100 1376.6458333333 False False 1134 2382 1308 1489 1446 1481 1599 1357 1315 1070 1364 1390 1444 1444 1161 2355 1345 1037 1527 1477 1237 1589 1412 497 1410 1739 1482 566 1289 1526 1493 1399 1424 1468 1375 1422 1452 1351 938 1600 911 1735 1637 1228 1321 1465 812 1176 12624 1583.6800000000 174 12624 21 20 1583.3100000000 1584.0100000000 0.7000000000 262 2562 1.4444444444 8 9 1583.5000000000 129.7376574822 20 100 237.6500000000 False False 172 382 115 282 262 90 228 328 381 308 209 277 233 207 248 54 352 189 324 112 12625 1589.7000000000 174 12625 60 55 1589.0400000000 1590.3200000000 1.2800000000 266 5998 1.0000000000 1 1 1589.7000000000 100.0000000000 55 100 162.2545454545 False False 233 205 105 275 183 149 164 79 148 52 125 134 73 230 148 227 238 175 140 157 145 171 157 176 108 182 293 267 131 117 134 216 181 208 165 140 230 178 129 178 206 179 134 168 186 97 68 80 206 184 206 131 133 85 115 12626 1594.0900000000 174 12626 23 19 1593.3000000000 1594.5800000000 1.2800000000 269 7376 1.0000000000 1 1 1594.0900000000 100.0000000000 19 100 73.5263157894 False False 121 66 68 52 64 55 87 67 80 77 58 155 59 59 53 66 64 80 66 12627 1599.4300000000 174 12627 57 48 1598.7500000000 1600.0400000000 1.2900000000 272 8690 1.0000000000 1 1 1599.4300000000 100.0000000000 48 100 143.6875000000 False False 98 185 188 148 116 119 89 118 112 136 160 122 81 133 194 117 122 210 98 177 168 144 148 217 142 134 140 223 202 132 163 146 93 160 193 136 199 129 167 154 93 157 111 100 145 133 163 82 12628 1612.2300000000 174 12628 47 47 1611.9600000000 1612.5100000000 0.5500000000 276 9947 1.0000000000 1 1 1612.2300000000 100.0000000000 47 100 909.0638297872 False False 178 550 984 644 539 1164 1359 883 838 777 968 816 1517 702 798 1696 585 488 517 1246 1203 465 846 1069 836 1148 1073 498 492 369 1062 254 2290 1136 657 774 763 916 602 618 1407 1577 1596 906 1307 615 998 12629 1620.2400000000 174 12629 27 24 1619.6000000000 1620.7100000000 1.1100000000 278 1840 0.2500000000 13 20 1620.3200000000 142.1941604409 24 100 87.5000000000 False False 56 92 85 111 78 104 58 99 144 69 96 165 64 92 62 77 111 69 98 67 97 66 58 82 12630 1626.0800000000 174 12630 48 45 1625.8600000000 1626.6700000000 0.8100000000 281 12348 1.0000000000 1 2 1626.0900000000 485.8135432562 45 100 244.1111111111 False False 87 404 219 204 175 135 174 211 235 241 197 138 215 188 379 424 565 250 265 240 392 399 314 240 344 135 199 205 308 144 236 601 129 127 260 281 379 78 101 257 207 126 190 262 125 12631 1633.9600000000 174 12631 41 31 1633.3500000000 1634.9200000000 1.5700000000 284 13506 1.0000000000 1 1 1633.9600000000 100.0000000000 31 100 67.0000000000 False False 52 67 70 58 71 66 61 61 57 80 84 66 96 57 54 85 55 75 61 59 70 63 56 58 79 67 56 73 98 66 56 12632 1646.6500000000 174 12632 31 25 1646.0700000000 1646.9900000000 0.9200000000 289 14676 1.0000000000 1 1 1646.6500000000 100.0000000000 25 100 110.7600000000 False False 70 81 62 118 108 134 153 62 99 70 100 65 144 120 134 123 179 88 97 190 116 120 74 179 83 12633 1659.0100000000 174 12633 55 48 1658.2800000000 1659.6200000000 1.3400000000 294 5083 1.0000000000 1 1 1659.0100000000 100.0000000000 48 100 193.0208333333 False False 125 300 97 229 278 163 228 237 129 90 205 149 226 190 107 410 136 322 248 355 106 263 154 219 189 234 169 286 187 143 172 78 63 162 196 234 182 243 122 355 73 281 258 159 212 123 77 101 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine f994be66-4ef5-4f30-91aa-156bcc4aa0ff Asparagine (3TMS) A168001 101 C13H32N2O3Si3 55649-62-2 True False False 1 12634 1665.0300000000 174 12634 48 48 1664.4700000000 1665.4700000000 1.0000000000 296 2415 0.8000000000 43 60 1665.0100000000 335.7256093924 48 100 870.1250000000 False False 245 435 1851 976 691 1117 701 722 693 899 957 769 1274 850 1053 1276 472 564 477 848 1290 593 1509 1393 680 668 1332 382 461 276 1485 240 1740 1192 775 874 935 712 685 673 900 1281 1084 97 785 1396 1003 455 12635 1671.9800000000 174 12635 11 10 1671.4500000000 1672.4400000000 0.9900000000 299 7853 1.0000000000 1 1 1671.9800000000 100.0000000000 10 100 63.3000000000 False False 77 59 60 63 65 70 54 58 61 66 12636 1680.4200000000 174 12636 18 15 1679.8500000000 1681.1800000000 1.3300000000 304 9145 1.0000000000 1 1 1680.4200000000 100.0000000000 15 100 109.8000000000 False False 126 313 106 72 64 164 84 76 105 106 53 67 72 180 59 12637 1698.6400000000 174 12637 48 48 1698.2900000000 1699.0000000000 0.7100000000 315 10526 1.0000000000 1 1 1698.6400000000 100.0000000000 48 100 429.6875000000 False False 256 542 287 466 332 466 604 386 404 383 481 432 580 424 483 608 263 440 247 430 567 300 543 610 379 298 573 351 313 238 485 295 825 521 378 402 444 368 299 402 417 692 550 220 341 559 413 328 12638 1705.0600000000 174 12638 22 18 1704.5300000000 1705.4800000000 0.9500000000 318 11733 1.0000000000 1 1 1705.0600000000 100.0000000000 18 100 81.7777777777 False False 123 78 65 85 93 68 63 64 84 63 71 85 59 137 108 56 87 83 12639 1707.8200000000 174 12639 42 37 1707.3100000000 1708.4000000000 1.0900000000 319 12940 1.0000000000 1 1 1707.8200000000 100.0000000000 37 100 102.3783783783 False False 115 172 65 95 63 88 104 65 96 103 148 69 111 68 69 129 126 98 126 132 130 94 133 82 63 117 89 70 135 115 84 107 110 135 91 75 116 12640 1716.0200000000 174 12640 20 17 1715.3800000000 1716.6600000000 1.2800000000 322 6129 1.0000000000 1 1 1716.0200000000 100.0000000000 17 100 72.7058823529 False False 82 66 77 74 99 55 89 59 60 71 82 87 71 51 66 71 76 12641 1720.5600000000 174 12641 38 34 1720.1100000000 1721.4700000000 1.3600000000 324 3126 1.0000000000 1 2 1720.5400000000 106.0672918557 34 100 88.8823529411 False False 76 88 84 79 81 80 105 124 133 114 76 68 61 74 81 143 72 148 108 93 143 65 54 78 77 86 91 85 98 77 62 63 75 80 a4738f6f-f1a1-4b30-bf38-866d5ac66c93 Putrescine Amine (Poly) M000186 101 no C4H12N2 InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 110-60-1 ChEBI:17148 C00134 putrescine a0782212-49cd-4567-b538-534176bb77d5 Putrescine (4TMS) A175002 101 C16H44N2Si4 39772-63-9 True False False 1 12642 1733.8300000000 174 12642 49 49 1733.6200000000 1734.1000000000 0.4800000000 330 8522 1.0000000000 1 3 1733.8300000000 576.8933596135 49 100 2058.4081632653 False False 2135 4527 1254 2031 2251 1671 2263 1630 2392 2066 1778 1077 2295 3404 1791 2869 176 3035 2101 1702 1877 2216 1088 2731 1874 2114 1780 2104 1763 1590 1484 1752 2350 2833 2679 2314 1626 1820 1249 2188 2571 1640 2909 2862 1697 1410 2126 1823 1944 12643 1745.5100000000 174 12643 48 45 1745.0200000000 1745.8600000000 0.8400000000 333 9973 1.0000000000 1 1 1745.5100000000 100.0000000000 45 100 171.0222222222 False False 128 134 182 203 205 271 149 62 219 238 215 126 120 182 89 190 214 384 78 135 163 256 207 167 155 277 146 143 279 75 96 230 155 167 165 198 107 173 99 115 177 159 179 135 149 12644 1749.5900000000 174 12644 10 9 1749.2000000000 1749.8300000000 0.6300000000 334 11164 1.0000000000 1 1 1749.5900000000 100.0000000000 9 100 685.8888888888 False False 391 1185 2189 96 1105 200 606 60 341 12645 1755.7300000000 174 12645 69 38 1754.0900000000 1757.1100000000 3.0200000000 337 12547 1.0000000000 1 1 1755.7300000000 100.0000000000 38 100 89.8947368421 False False 106 84 93 110 89 65 138 85 80 64 125 100 98 71 65 126 66 104 139 56 88 115 144 73 83 100 109 67 58 71 69 86 116 79 83 77 71 63 12646 1760.4600000000 174 12646 43 42 1760.0000000000 1760.9000000000 0.9000000000 338 13534 1.0000000000 1 1 1760.4600000000 100.0000000000 42 100 236.1428571428 False False 207 441 303 233 237 187 250 310 102 208 129 239 130 58 468 304 490 329 550 415 79 208 233 315 113 343 153 185 191 127 127 156 244 154 276 330 244 242 244 170 109 85 12647 1767.8000000000 174 12647 23 18 1767.1100000000 1768.8100000000 1.7000000000 339 14815 1.0000000000 1 1 1767.8000000000 100.0000000000 18 100 75.2777777777 False False 63 62 85 85 121 94 59 108 64 58 79 61 129 56 52 61 58 60 12648 1775.3900000000 174 12648 41 28 1774.8400000000 1776.6100000000 1.7700000000 340 5106 1.0000000000 1 1 1775.3900000000 100.0000000000 28 100 74.7857142857 False False 57 79 65 72 67 66 82 72 79 60 100 69 58 73 52 117 85 76 89 61 65 68 99 88 54 95 66 80 12649 1792.7500000000 174 12649 30 27 1792.2700000000 1793.3000000000 1.0300000000 346 1838 0.4000000000 2 5 1792.8800000000 110.3193092378 27 100 94.4814814814 False False 79 142 87 98 76 71 137 81 111 55 72 80 81 106 106 93 66 100 151 72 100 116 102 97 91 107 74 12650 1803.0300000000 174 12650 50 50 1802.4200000000 1804.0400000000 1.6200000000 347 7964 1.0000000000 1 1 1803.0300000000 100.0000000000 50 100 1542.1200000000 False False 2535 5564 17715 792 914 973 507 469 1095 1317 800 738 627 823 1494 768 130 8035 482 488 743 1955 705 1340 1499 478 675 1088 593 733 1922 813 3958 1425 846 680 682 762 481 1495 622 95 867 379 514 2246 665 1151 969 459 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 12651 1811.5600000000 174 12651 49 48 1811.2800000000 1812.5700000000 1.2900000000 348 162 0.9237288135 111 118 1811.6000000000 148.8518657696 48 100 1172.5833333333 False False 1140 1069 1096 1017 1097 1085 1077 1063 1225 1362 1146 1098 1105 1268 1898 1107 1080 1093 1093 1135 1692 1084 1311 1157 1030 1001 1148 1092 1005 1072 1054 1148 1502 1052 1043 1129 1020 1149 1583 1134 1268 1016 1121 1146 1144 1284 1361 1284 12652 1815.6300000000 174 12652 33 31 1814.7000000000 1816.7600000000 2.0600000000 348 243 2.0000000000 1 1 1815.6300000000 100.0000000000 31 100 792.9032258064 False False 803 256 928 599 776 652 847 894 812 101 757 653 887 907 758 1063 1071 833 795 866 1001 718 747 935 887 951 791 828 876 880 708 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 12653 1839.8100000000 174 12653 47 47 1839.3800000000 1840.1700000000 0.7900000000 358 1898 0.7540983606 9 61 1839.8300000000 1894.5888139788 47 100 6392.5957446808 False False 5161 6311 5135 7256 8569 6506 6261 2528 5383 9893 6926 8415 6963 5576 7180 7151 7167 6228 5635 5007 8344 8037 11615 5872 6269 6932 7581 5480 6479 6315 3703 4888 5582 6475 7920 7784 5178 3256 7141 3747 6352 8324 1740 7657 9113 3801 5616 12654 1848.3200000000 174 12654 48 48 1847.9500000000 1848.7200000000 0.7700000000 362 2199 6.0000000000 1 1 1848.3200000000 100.0000000000 48 100 663.0625000000 False False 1069 2569 1066 378 391 409 304 553 324 654 362 227 569 613 538 504 4296 910 410 502 922 497 383 529 443 370 497 714 254 967 330 985 869 310 474 525 417 337 760 452 487 506 298 893 442 513 522 483 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 12655 1857.6500000000 174 12655 47 46 1857.1200000000 1858.0000000000 0.8800000000 365 2299 0.2000000000 6 20 1857.6100000000 762.7143030496 46 100 388.0869565217 False False 566 1299 607 157 188 243 168 309 194 464 218 89 350 442 446 288 2302 499 128 284 645 147 165 288 260 277 437 583 157 507 653 112 248 299 212 177 592 300 380 356 119 447 205 363 405 277 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate c73d2116-b784-42e4-bfbe-ca62456b8adf Dehydroascorbic acid (2MEOX) BP A188008 101 True False False 1 12656 1866.2400000000 174 12656 50 50 1865.5500000000 1866.6200000000 1.0700000000 370 3839 0.7142857142 3 7 1866.2200000000 284.5567635649 50 100 689.5600000000 False False 583 839 878 471 722 1041 624 790 68 289 842 996 667 796 688 1023 659 900 850 591 782 751 809 703 1376 475 616 769 922 507 610 657 352 798 706 589 812 861 699 512 622 57 437 589 677 159 1139 1007 720 448 12657 1874.5500000000 174 12657 57 48 1874.1200000000 1875.1300000000 1.0100000000 372 774 5.0000000000 1 1 1874.5500000000 100.0000000000 48 100 239.8750000000 False False 358 634 460 113 149 192 149 211 90 197 154 141 155 179 205 230 1126 567 129 200 300 158 198 354 93 179 209 569 104 316 149 272 297 150 147 180 119 129 225 169 154 217 114 354 145 173 231 170 12658 1889.6500000000 174 12658 18 14 1889.4000000000 1890.1900000000 0.7900000000 377 10226 1.0000000000 1 1 1889.6500000000 100.0000000000 14 100 139.4285714285 False False 178 420 102 63 69 244 71 119 82 109 231 79 77 108 12659 1900.4400000000 174 12659 19 18 1899.7300000000 1901.0900000000 1.3600000000 382 11272 1.0000000000 1 1 1900.4400000000 100.0000000000 18 100 62.6666666666 False False 52 64 58 59 57 62 62 69 72 54 69 72 64 60 64 72 63 55 0013cd6b-1671-4369-b1be-f531611e50c7 Lysine Acid (Amino) M000014 101 L- C6H14N2O2 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 56-87-1 ChEBI:18019 C00047 lysine d59a5d70-1386-4012-89a8-9d8570abc064 Lysine (4TMS) A192003 101 C18H46N2O2Si4 55429-07-7 True False False 1 12660 1907.9800000000 174 12660 49 49 1907.6900000000 1908.3500000000 0.6600000000 385 8039 1.0000000000 2 5 1907.9800000000 250.9325984626 49 100 1337.9795918367 False False 2862 6275 4256 926 787 955 966 913 770 852 888 905 1132 862 901 1354 76 7366 758 1101 1085 924 959 998 848 847 1086 854 943 983 1612 998 3453 901 935 897 903 846 939 810 961 547 1059 915 2079 698 943 783 850 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 12661 1916.3400000000 174 12661 21 20 1915.8100000000 1916.8600000000 1.0500000000 387 2723 0.2093023255 30 86 1916.2800000000 541.6708976337 20 100 362.8500000000 False False 823 1510 370 206 154 53 83 137 641 262 279 199 228 568 772 184 153 488 75 72 12662 1929.7100000000 174 12662 54 34 1928.8200000000 1930.5300000000 1.7100000000 391 14942 1.0000000000 1 1 1929.7100000000 100.0000000000 34 100 74.8529411764 False False 61 67 70 61 86 74 62 69 73 73 88 73 62 90 85 69 77 82 77 68 94 65 87 63 73 81 81 77 59 103 69 88 79 59 12663 1939.9100000000 174 12663 48 48 1939.1500000000 1940.6000000000 1.4500000000 397 1406 107.0000000000 1 1 1939.9100000000 100.0000000000 48 100 869.1875000000 False False 1089 1230 902 634 825 831 1145 1339 454 314 958 805 1095 635 255 1532 800 1335 1445 1780 321 1493 477 863 1138 1410 545 1554 646 959 688 988 272 608 687 945 612 1102 284 1491 209 845 838 889 914 581 244 715 12664 1985.4600000000 174 12664 57 49 1984.9100000000 1986.0600000000 1.1500000000 411 6983 1.0000000000 1 1 1985.4600000000 100.0000000000 49 100 216.1428571428 False False 282 523 373 229 175 170 242 262 151 80 206 98 152 283 109 102 267 478 281 212 386 161 324 167 227 207 266 205 369 135 237 261 290 138 191 181 239 163 229 86 196 66 144 164 247 175 193 123 146 12665 1997.3400000000 174 12665 50 48 1996.4300000000 1998.1500000000 1.7200000000 413 489 4.0000000000 1 1 1997.3400000000 100.0000000000 48 100 303.0000000000 False False 535 1013 783 139 254 206 400 299 111 175 376 278 267 140 245 296 706 251 275 101 271 500 260 361 220 313 230 432 262 353 246 320 247 85 225 244 237 225 248 371 125 228 337 486 320 190 175 183 12666 2043.4800000000 174 12666 10 10 2043.0900000000 2043.8600000000 0.7700000000 429 9583 1.0000000000 1 1 2043.4800000000 100.0000000000 10 100 73.6000000000 False False 64 51 114 68 81 66 74 75 79 64 12667 2070.8100000000 174 12667 48 48 2070.3900000000 2071.0800000000 0.6900000000 438 2804 0.8369565217 53 92 2070.8100000000 287.1404797114 48 100 647.4791666666 False False 591 1077 696 696 713 604 736 679 521 600 637 593 726 663 532 895 686 787 713 816 474 765 701 800 567 723 664 713 671 466 632 566 407 597 632 676 565 628 505 844 358 687 655 572 629 552 461 608 12668 2078.5600000000 174 12668 48 48 2077.8300000000 2079.1700000000 1.3400000000 441 4007 36.0000000000 4 4 2078.5000000000 100.0000000000 48 100 574.4166666666 False False 336 683 371 625 593 600 775 662 570 507 572 550 784 674 430 807 317 747 702 755 505 733 505 648 666 639 557 898 616 411 565 282 379 501 603 607 555 625 457 830 335 638 542 341 560 571 356 587 12669 2089.3800000000 174 12669 49 48 2088.7100000000 2090.0000000000 1.2900000000 445 911 3.0000000000 1 1 2089.3800000000 100.0000000000 48 100 341.5000000000 False False 621 1162 348 489 296 380 334 372 271 207 434 263 337 338 232 310 881 362 272 218 328 328 281 400 248 305 343 389 278 303 432 312 252 226 267 193 289 246 297 284 171 269 397 360 294 265 257 251 12670 2130.0600000000 174 12670 56 48 2129.4000000000 2130.7100000000 1.3100000000 456 2665 4.0000000000 1 1 2130.0600000000 100.0000000000 48 100 147.3125000000 False False 168 159 162 143 133 143 161 166 142 131 179 146 158 139 131 183 183 146 156 169 133 177 164 133 108 152 174 137 154 102 143 146 123 127 152 160 167 155 124 177 102 145 116 129 144 146 131 152 12671 2136.7200000000 174 12671 48 48 2136.1800000000 2137.2800000000 1.1000000000 457 1624 0.9180327868 52 61 2136.8000000000 155.5709761710 48 100 7311.9791666666 False False 7888 4931 7068 7855 7333 7617 7452 7598 7151 7391 7532 8061 7728 7291 7771 6206 7247 7477 7044 6417 7689 7190 7795 6438 7671 6848 7074 7365 7643 7161 7626 8007 7297 7811 7494 7297 7970 7852 7508 6493 5415 7350 6708 7334 7827 7909 7645 7500 12672 2138.2700000000 174 12672 9 9 2137.8100000000 2138.5700000000 0.7600000000 458 4913 1.0000000000 4 4 2138.2700000000 100.0000000000 9 100 5374.4444444444 False False 7005 4224 6057 5786 4055 5883 4315 6409 4636 12673 2194.4500000000 174 12673 21 17 2194.2300000000 2195.1200000000 0.8900000000 473 7422 0.6666666666 3 3 2194.3900000000 141.0410476786 17 100 129.3529411764 False False 123 61 73 61 563 355 74 61 136 79 55 68 88 62 164 92 84 12674 2200.0000000000 174 12674 33 24 2199.0400000000 2201.1600000000 2.1200000000 475 10933 1.0000000000 1 2 2200.0400000000 100.0000000000 24 100 66.6666666666 False False 62 67 60 76 60 51 68 62 69 72 73 67 69 61 78 76 62 85 60 63 58 69 74 58 12675 2247.5000000000 174 12675 47 47 2247.0500000000 2247.8400000000 0.7900000000 485 11962 1.0000000000 1 1 2247.5000000000 100.0000000000 47 100 1884.4468085106 False False 1301 2853 438 2055 1604 1978 2329 1974 1782 1757 1580 1731 2738 1985 1840 2491 1210 584 1488 1318 2392 2561 2134 1814 1345 2563 1426 1780 1388 2342 1492 2965 1719 2405 2320 2598 1498 2009 1881 1348 2798 2100 906 1617 2869 1726 1537 12676 2278.0800000000 174 12676 48 48 2277.5100000000 2278.5800000000 1.0700000000 492 1591 36.0000000000 1 1 2278.0800000000 100.0000000000 48 100 2022.9375000000 False False 1737 1978 2087 2022 2090 2106 2006 2111 1961 2102 2315 1979 2159 2108 1837 2064 2270 2119 2082 1981 1740 2190 2297 2331 1892 2489 2202 2098 2273 1593 2264 1646 1669 2021 2123 2016 1984 2158 1603 1905 1411 1832 2287 1662 2246 2118 1916 2021 12677 2283.7900000000 174 12677 47 45 2282.9500000000 2284.6000000000 1.6500000000 493 2498 2.0000000000 1 1 2283.7900000000 100.0000000000 45 100 158.1333333333 False False 147 240 146 208 213 219 189 112 146 162 167 151 140 141 213 192 197 176 108 121 156 240 147 173 154 133 133 65 157 114 121 97 153 204 172 145 134 220 101 186 174 115 175 117 142 12678 2293.4800000000 174 12678 49 48 2292.7700000000 2294.1500000000 1.3800000000 499 3891 2.5000000000 3 4 2293.5600000000 106.7131935952 48 100 184.3333333333 False False 165 339 181 172 177 178 214 204 148 166 183 193 230 196 148 229 208 210 203 233 128 210 153 243 178 208 186 218 155 104 159 167 143 199 203 183 182 182 146 244 105 205 194 122 162 189 140 163 12679 2326.5200000000 174 12679 47 40 2325.8700000000 2327.4500000000 1.5800000000 505 18 3.0000000000 5 5 2326.5200000000 100.0000000000 40 100 206.7000000000 False False 275 209 75 107 201 78 580 383 211 109 611 73 340 308 102 102 440 78 69 149 181 124 466 112 265 233 142 555 95 92 74 84 83 74 159 256 85 155 459 74 12680 2351.6400000000 174 12680 32 25 2350.8900000000 2352.2800000000 1.3900000000 514 3639 0.7500000000 10 12 2352.0300000000 100.0527351568 25 100 88.4400000000 False False 130 224 139 72 59 62 81 72 68 199 66 91 88 75 59 66 63 84 52 62 61 77 61 109 91 12681 2372.9600000000 174 12681 58 49 2371.9600000000 2373.6000000000 1.6400000000 518 11445 1.0000000000 1 1 2372.9600000000 100.0000000000 49 100 174.0816326530 False False 124 208 149 210 160 147 267 68 164 172 177 147 127 189 157 327 237 156 128 129 226 231 108 199 151 133 158 196 152 210 85 200 120 237 226 207 150 184 144 223 140 111 234 157 173 140 192 295 105 12682 2564.5800000000 174 12682 55 48 2564.0100000000 2565.2900000000 1.2800000000 559 12841 1.0000000000 1 1 2564.5800000000 100.0000000000 48 100 148.1666666666 False False 168 263 194 156 163 126 125 196 53 157 166 135 162 140 158 148 210 185 149 143 124 179 133 171 110 99 180 162 139 171 156 108 118 176 136 128 154 129 181 146 81 174 85 112 103 172 175 113 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 12683 2616.6300000000 174 12683 47 47 2616.0500000000 2617.0900000000 1.0400000000 569 1103 0.9310344827 80 87 2616.6300000000 202.0310099302 47 100 1499.9148936170 False False 1515 1362 1447 1488 1500 1388 1318 1401 1732 1704 1294 1605 1433 1462 1925 1409 1469 1351 1404 1428 1648 1434 1744 1380 1284 1360 1523 1421 1804 1407 1556 1553 1786 1794 1232 1383 1488 1386 1829 1343 1264 1508 1448 1682 1287 1877 1440 12684 2619.5800000000 174 12684 10 10 2619.0800000000 2619.9400000000 0.8600000000 569 1288 4.0000000000 1 1 2619.5800000000 100.0000000000 10 100 1077.1000000000 False False 925 1704 796 956 1462 719 1464 991 118 1636 12685 2621.7000000000 174 12685 17 17 2621.3400000000 2622.4700000000 1.1300000000 569 1193 2.3333333333 1 3 2621.7000000000 150.5939589038 17 100 933.8235294117 False False 738 776 908 874 1142 1073 1119 1180 1136 902 318 1155 1045 1116 838 885 670 12686 2719.9200000000 174 12686 14 12 2719.3500000000 2720.6900000000 1.3400000000 598 966 0.4210526315 11 19 2720.0100000000 100.4552420193 12 100 69.1666666666 False False 73 75 62 64 51 71 69 127 55 54 62 67 2b445aed-6284-43e4-82fe-39598858d67f Spermine Amine (Poly) M000230 101 no C10H26N4 InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 71-44-3 ChEBI:15746 C00750 spermine d70cca06-58a8-445b-87d2-8e4ebae6ae88 Spermine (6TMS) A275001 101 C28H74N4Si6 True False False 1 12687 2738.2900000000 174 12687 46 44 2737.8300000000 2739.1900000000 1.3600000000 601 8324 1.0000000000 2 2 2738.2600000000 100.0000000000 44 100 273.9772727272 False False 422 940 280 266 127 231 391 294 108 262 273 379 86 68 376 548 82 324 300 101 170 152 366 219 238 198 359 165 388 294 509 140 152 158 409 302 355 230 291 220 287 228 240 127 12688 2798.6700000000 174 12688 56 55 2797.5000000000 2799.2900000000 1.7900000000 617 439 4.0000000000 1 1 2798.6700000000 100.0000000000 55 100 915.3272727272 False False 916 494 1016 990 827 825 729 220 1253 1380 848 898 450 1387 170 964 1403 456 1925 457 883 1186 766 921 1247 1224 1119 823 1464 649 411 967 1324 709 261 1259 1013 1310 784 516 925 1064 1302 870 812 1254 832 154 777 932 328 1536 1632 1110 371 12689 2817.2300000000 174 12689 33 28 2816.1400000000 2818.0900000000 1.9500000000 620 3286 0.1666666666 11 18 2817.4400000000 204.3819339000 28 100 115.6071428571 False False 151 65 61 99 221 228 82 86 118 192 175 54 142 64 139 84 66 174 98 98 61 85 95 79 58 142 94 226 12690 956.1000000000 175 12690 56 54 955.6300000000 956.5200000000 0.8900000000 1 12140 1.0000000000 1 1 956.1000000000 100.0000000000 54 100 128.9444444444 False False 119 121 122 126 128 115 69 107 162 124 118 133 120 162 123 149 113 137 113 139 156 155 138 251 88 128 126 134 204 139 115 160 125 147 156 102 81 124 106 145 146 129 111 134 147 103 75 67 86 167 186 119 128 85 12691 960.1000000000 175 12691 55 55 959.7400000000 960.4900000000 0.7500000000 3 13157 1.0000000000 1 1 960.1000000000 100.0000000000 55 100 380.9636363636 False False 474 585 1028 367 327 414 314 277 343 467 312 357 315 368 318 315 366 300 430 307 447 694 347 278 397 347 340 310 362 367 330 324 351 377 463 381 505 356 359 300 345 392 367 324 371 421 335 288 262 344 422 372 386 360 345 12692 971.5600000000 175 12692 54 54 971.2300000000 972.0800000000 0.8500000000 8 1975 0.7500000000 4 8 971.5100000000 1404.6549817031 54 100 864.0185185185 False False 172 295 319 690 544 372 353 873 346 833 3477 541 736 336 764 412 258 523 301 2991 234 298 411 10395 455 312 476 336 809 372 364 395 616 3823 440 285 266 1946 567 311 513 569 459 565 1041 509 267 366 377 2044 470 380 421 429 12693 984.2800000000 175 12693 55 55 983.9600000000 984.6500000000 0.6900000000 9 4855 1.0000000000 1 1 984.2800000000 100.0000000000 55 100 279.4181818181 False False 274 266 234 276 292 319 249 289 278 355 274 300 230 298 275 300 284 279 329 196 313 251 290 240 300 334 246 291 267 271 279 298 299 317 298 332 299 248 267 295 293 313 318 313 290 267 279 246 173 206 268 306 247 313 204 12694 1030.4600000000 175 12694 51 50 1030.0400000000 1031.4100000000 1.3700000000 29 1783 0.5833333333 5 12 1030.4400000000 120.5104551244 50 100 149.8400000000 False False 180 179 69 228 145 59 100 227 84 138 187 191 216 221 218 116 156 74 128 276 84 90 120 72 219 210 234 190 136 211 153 185 111 89 167 67 146 122 115 66 121 177 228 191 125 91 249 121 63 147 12695 1040.4300000000 175 12695 47 37 1039.1900000000 1041.8600000000 2.6700000000 32 7591 1.0000000000 1 1 1040.4300000000 100.0000000000 37 100 113.7837837837 False False 97 159 72 68 98 82 113 128 75 123 264 150 96 136 78 200 135 87 226 136 67 145 71 75 170 120 128 197 103 75 64 62 62 89 93 94 72 12696 1058.7600000000 175 12696 59 46 1057.6000000000 1060.5000000000 2.9000000000 38 9056 1.0000000000 1 1 1058.7600000000 100.0000000000 46 100 127.0217391304 False False 95 65 133 95 83 126 70 80 124 110 118 81 92 89 111 79 460 69 158 162 137 209 110 150 97 84 121 134 116 95 110 65 178 276 65 124 140 153 146 72 113 70 159 171 255 93 12697 1084.8200000000 175 12697 55 52 1084.0600000000 1086.0700000000 2.0100000000 48 3153 10.0000000000 1 1 1084.8200000000 100.0000000000 52 100 299.2884615384 False False 337 175 572 244 225 494 408 164 272 182 390 212 154 443 316 502 247 209 369 378 221 265 332 212 200 257 278 223 373 237 255 206 236 497 590 503 244 222 233 267 259 197 219 423 285 341 360 239 264 286 182 364 12698 1088.4500000000 175 12698 41 35 1087.5800000000 1089.7500000000 2.1700000000 48 4686 2.0000000000 1 1 1088.4500000000 100.0000000000 35 100 136.3714285714 False False 95 156 136 162 162 199 153 122 176 150 121 153 158 81 128 167 88 155 137 154 134 170 124 125 163 114 57 137 162 142 64 131 150 85 162 12699 1095.8400000000 175 12699 64 54 1095.1800000000 1096.5500000000 1.3700000000 52 15027 1.0000000000 1 1 1095.8400000000 100.0000000000 54 100 95.1111111111 False False 98 106 54 125 95 107 89 102 103 130 95 85 102 64 101 76 56 94 114 129 99 68 122 126 77 67 89 92 87 58 70 108 126 107 102 97 84 110 95 100 120 104 74 113 113 82 99 88 63 114 78 97 111 71 12700 1118.2400000000 175 12700 19 18 1117.7400000000 1119.1000000000 1.3600000000 63 5852 1.0000000000 2 2 1118.3900000000 100.0000000000 18 100 163.7222222222 False False 76 63 222 67 766 80 122 70 106 75 61 71 565 128 181 64 161 69 0f3d1985-dba7-4525-92f5-cef822a2a08f NA114002 (classified unknown) A114002 101 True False False 1 12701 1131.2200000000 175 12701 51 49 1130.1800000000 1132.3500000000 2.1700000000 70 1857 0.6785714285 27 28 1131.1400000000 1688.6521515209 49 100 619.8571428571 False False 100 1141 92 161 1411 628 616 69 526 2926 552 416 963 493 675 1415 350 233 1233 263 152 95 210 395 227 112 1475 190 339 377 935 1567 244 712 200 70 259 340 357 1140 628 788 1060 1741 224 493 408 135 1237 756b6d85-e691-472b-bd12-48bfa7599ca3 Isopentylamine (2TMS) A115001 101 True False False 1 12702 1146.3400000000 175 12702 48 48 1146.1200000000 1146.8700000000 0.7500000000 72 2644 0.6666666666 4 6 1146.4900000000 164.1847044449 48 100 677.1250000000 False False 890 1854 869 522 735 601 576 626 534 502 762 648 452 667 529 625 877 753 948 948 506 986 566 490 713 903 642 417 658 1037 642 969 402 538 532 611 529 762 484 865 413 462 629 697 739 543 359 490 556ea0ef-8989-41ae-8023-7703dac7160c D116201 A116012 101 True False False 1 12703 1162.3100000000 175 12703 55 55 1162.0000000000 1162.7200000000 0.7200000000 78 4722 0.9000000000 6 10 1162.3300000000 197.3475339553 55 100 527.6181818181 False False 369 536 336 534 473 432 434 683 398 495 536 941 598 390 663 483 360 538 1112 407 640 409 365 447 446 877 393 548 365 475 411 473 365 614 518 423 415 726 521 630 385 468 432 892 483 547 1011 651 318 272 503 378 413 950 537 12704 1178.4000000000 175 12704 36 33 1177.7500000000 1178.8300000000 1.0800000000 86 3775 0.6666666666 1 3 1178.4000000000 453.3791489358 33 100 187.6363636363 False False 299 194 120 143 74 121 276 148 75 102 198 319 387 204 526 306 182 152 249 309 68 191 123 232 72 207 104 225 229 97 69 115 76 12705 1182.7400000000 175 12705 76 51 1182.2000000000 1183.6000000000 1.4000000000 88 12429 1.0000000000 1 1 1182.7400000000 100.0000000000 51 100 82.0392156862 False False 81 68 89 67 83 96 84 78 73 79 102 78 91 86 61 77 124 84 92 101 97 61 99 102 81 99 79 65 57 81 85 84 58 67 88 67 94 87 81 68 87 84 89 75 79 81 64 73 85 96 77 12706 1189.6600000000 175 12706 61 55 1189.0800000000 1190.2700000000 1.1900000000 89 13274 1.0000000000 1 1 1189.6600000000 100.0000000000 55 100 145.4181818181 False False 161 184 144 167 210 137 107 205 110 144 193 147 101 148 133 137 108 105 155 123 149 143 144 151 155 153 133 157 130 152 158 143 133 173 141 147 149 159 134 168 185 154 143 135 131 145 124 135 87 118 192 138 155 140 125 12707 1196.8800000000 175 12707 16 15 1196.4300000000 1197.5700000000 1.1400000000 91 3753 0.5000000000 4 6 1196.7600000000 107.8727996696 15 100 98.2666666666 False False 127 64 225 110 66 82 59 91 170 63 134 62 75 92 54 12708 1204.3600000000 175 12708 56 55 1203.9300000000 1204.9600000000 1.0300000000 95 5195 1.0000000000 1 1 1204.3600000000 100.0000000000 55 100 216.5636363636 False False 217 266 161 247 175 199 199 227 213 196 206 239 213 215 226 226 186 236 279 131 266 204 208 243 208 295 247 256 228 205 194 196 205 240 245 193 257 195 212 218 216 238 222 218 217 217 191 224 160 179 206 189 232 243 187 12709 1211.4100000000 175 12709 63 55 1210.9800000000 1211.9000000000 0.9200000000 96 6745 1.0000000000 1 1 1211.4100000000 100.0000000000 55 100 137.1636363636 False False 113 164 97 124 133 151 126 143 152 142 129 146 130 96 146 133 139 145 194 117 153 156 129 164 178 180 125 141 101 121 143 129 137 146 89 110 126 135 153 149 134 126 158 183 144 126 143 145 113 108 103 158 161 163 94 12710 1236.1100000000 175 12710 57 53 1235.4100000000 1236.6900000000 1.2800000000 108 7709 1.0000000000 1 1 1236.1100000000 100.0000000000 53 100 141.2830188679 False False 164 120 164 125 125 110 126 93 144 140 119 114 148 138 169 126 162 152 156 145 128 153 109 148 156 170 177 159 126 118 153 136 137 112 175 165 184 140 130 138 147 167 142 142 177 177 123 108 73 163 156 136 123 12711 1240.8300000000 175 12711 55 55 1240.5800000000 1241.1900000000 0.6100000000 110 8997 1.0000000000 2 2 1240.8400000000 100.0000000000 55 100 293.8000000000 False False 285 314 272 325 289 279 236 257 293 336 303 311 222 299 332 325 287 331 299 256 331 296 298 346 322 345 276 322 291 267 272 340 241 305 303 279 318 258 270 315 320 319 281 318 314 282 255 285 261 229 294 315 294 293 253 12712 1253.0000000000 175 12712 50 48 1252.2800000000 1253.9200000000 1.6400000000 114 4352 0.9122807017 56 57 1253.0500000000 119.6851147555 48 100 291.2708333333 False False 253 485 180 422 293 267 257 416 183 125 368 369 227 234 188 288 336 433 303 401 138 451 270 306 382 304 302 487 299 193 391 202 117 381 304 401 323 337 112 463 113 210 224 189 395 311 155 193 587ce5aa-008a-469c-ab39-82cc4d0ca779 Ethanolamine Alcohol (Amino) M000096 101 no C2H7NO InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 141-43-5 ChEBI:16000 C00189 ethanolamine 3771176a-f95b-494a-8172-e57260ac372c Ethanolamine (3TMS) A128002 101 C11H31NOSi3 5630-81-9 True False False 1 12713 1259.4200000000 175 12713 55 55 1259.1200000000 1259.7400000000 0.6200000000 118 3853 1.0000000000 4 18 1259.4500000000 4250.7639282414 55 100 32613.6909090909 False False 30534 34856 26466 36905 31371 29050 27303 29058 31794 33456 29600 38315 28011 27224 32558 32510 29370 35201 45990 29093 33790 30479 30386 31596 35290 42542 30839 36035 31744 32336 27207 35359 32411 37263 31542 30859 29796 38378 36991 35459 32113 38028 32540 36663 34703 28510 32823 27457 29346 26927 29722 31394 33491 42360 28709 12714 1274.8400000000 175 12714 25 18 1274.1900000000 1275.3600000000 1.1700000000 123 15121 1.0000000000 1 1 1274.8400000000 100.0000000000 18 100 79.2777777777 False False 82 72 54 66 69 70 68 58 53 126 86 78 206 64 65 63 77 70 12715 1296.3200000000 175 12715 44 42 1295.7700000000 1296.9700000000 1.2000000000 130 1988 0.1034482758 14 58 1296.3200000000 6974.7713152429 42 100 2097.2380952381 False False 1054 1247 10291 526 493 1852 5007 1011 515 1113 373 11506 121 14842 1529 1772 784 3389 915 180 737 426 3628 198 852 110 746 1562 3216 311 157 260 847 378 1260 847 6250 5229 1035 532 193 790 b72ba06c-60e9-4a83-a24a-a2d7f465bb65 Glycine Acid (Amino) M000031 101 no C2H5NO2 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) 56-40-6 ChEBI:15428 C00037 glycine 4ca0f2ad-18d5-4044-8350-504ffe609b2c Glycine (3TMS) A133001 101 C11H29NO2Si3 5630-82-0 True False False 1 12716 1302.0100000000 175 12716 55 55 1301.4900000000 1302.5000000000 1.0100000000 132 4404 0.7333333333 4 15 1302.0300000000 1630.6966305363 55 100 5228.3272727272 False False 4130 8698 8188 3746 4221 4366 8920 61 5692 96 3897 2340 112 5380 245 3411 6253 3672 4007 12055 1135 5094 4354 7580 9415 3492 4855 3129 6945 4854 8178 2838 5783 3061 4681 5383 4882 3836 4247 4152 5799 3954 9284 3498 5657 376 2341 82 6384 8591 33534 4270 4114 2918 9372 12717 1309.1600000000 175 12717 50 48 1308.8100000000 1309.6700000000 0.8600000000 136 1807 1.6666666666 1 3 1309.2000000000 103.5828059568 48 100 196.2500000000 False False 154 261 149 151 143 175 131 176 229 367 136 142 128 204 426 107 216 172 144 157 439 146 248 206 129 137 235 173 141 142 131 114 332 211 216 96 161 125 462 159 384 113 112 147 165 182 326 220 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 12718 1319.2600000000 175 12718 48 48 1319.0200000000 1319.6000000000 0.5800000000 140 3075 0.9473684210 20 57 1319.2300000000 1596.5638744803 48 100 3044.1041666666 False False 846 1754 873 3328 2335 2635 3939 2652 2912 3135 2985 3006 3812 2405 3691 3864 1158 3363 3358 3703 4409 3216 3147 4423 3283 2697 3007 4866 3004 1764 3156 764 4473 1761 3787 3522 3761 2762 4182 3245 3479 3790 2883 1438 2510 3770 4045 3219 12719 1326.9500000000 175 12719 11 8 1326.4200000000 1327.4900000000 1.0700000000 144 10992 1.0000000000 1 1 1326.9500000000 100.0000000000 8 100 65.7500000000 False False 54 73 55 83 62 63 70 66 12720 1349.9600000000 175 12720 49 48 1349.2800000000 1350.2700000000 0.9900000000 154 4253 36.0000000000 1 1 1349.9600000000 100.0000000000 48 100 505.8958333333 False False 259 463 816 235 287 820 1098 372 336 65 869 473 2077 178 118 2082 275 375 442 955 99 333 253 505 343 717 255 351 182 329 817 447 577 335 197 349 248 674 76 298 100 1410 1418 272 409 318 69 307 12721 1353.1200000000 175 12721 9 7 1352.7500000000 1353.6300000000 0.8800000000 155 13727 1.0000000000 1 1 1353.1200000000 100.0000000000 7 100 88.0000000000 False False 84 69 75 95 139 96 58 12722 1368.2900000000 175 12722 16 14 1367.7900000000 1368.7100000000 0.9200000000 161 3036 1.0000000000 1 2 1368.3400000000 100.0000000000 14 100 89.0714285714 False False 95 238 109 53 83 57 77 86 63 69 70 53 63 131 12723 1375.2800000000 175 12723 9 8 1374.9300000000 1375.6600000000 0.7300000000 163 4120 0.1250000000 20 24 1375.2600000000 101.5195559839 8 100 89.6250000000 False False 78 61 58 133 127 59 135 66 3dd5cd2f-352d-4acf-accc-b5b6d7bac5c9 NA A143002 101 True False False 1 12724 1408.8100000000 175 12724 55 55 1408.5000000000 1409.2300000000 0.7300000000 181 3557 0.8571428571 4 7 1408.8600000000 223.1285537454 55 100 601.5454545454 False False 617 667 691 602 636 669 718 585 661 486 661 388 568 582 670 598 736 545 399 702 704 624 600 589 711 393 564 556 646 591 648 590 574 512 654 635 583 792 565 537 631 610 744 369 594 585 399 649 665 705 626 608 649 371 631 f6a88d9f-29ce-44c8-a1c8-4ee014fd4701 NA A143003 101 True False False 1 12725 1418.4200000000 175 12725 55 55 1418.1700000000 1418.7000000000 0.5300000000 187 1827 1.0000000000 6 11 1418.4500000000 437.0734689822 55 100 1170.0909090909 False False 1138 1273 1378 1179 1203 1430 1459 1031 1196 830 1281 692 911 1212 1330 1190 1428 1026 614 1381 1439 1243 1196 1329 1457 791 1224 1129 1244 1150 1299 1076 1212 969 1299 1258 1394 1479 1192 964 1236 1213 1239 608 1145 1128 764 1184 1435 1439 1175 1163 1279 649 1172 12726 1422.8000000000 175 12726 44 42 1422.3500000000 1423.2900000000 0.9400000000 189 9098 1.0000000000 1 1 1422.8000000000 100.0000000000 42 100 143.3809523809 False False 171 110 88 112 141 57 146 243 86 96 150 150 230 188 116 96 116 248 86 154 83 106 106 113 166 80 56 308 181 155 82 123 99 241 148 260 173 176 72 103 235 172 12727 1428.3500000000 175 12727 55 55 1428.1000000000 1428.6500000000 0.5500000000 192 5734 0.8888888888 5 9 1428.4000000000 292.5718049386 55 100 1366.3272727272 False False 1405 1437 1388 1332 1371 1697 1628 1264 1421 890 1446 956 1116 1284 1606 1395 1686 1238 808 1582 1523 1359 1415 1457 1635 1075 1458 1388 1550 1310 1483 1419 1333 1150 1451 1384 1544 1976 1333 1240 1379 1420 1593 829 1358 1253 950 1431 1586 1485 1447 1233 1443 904 1404 12728 1442.0500000000 175 12728 64 54 1441.2800000000 1442.5500000000 1.2700000000 196 7222 2.0000000000 1 1 1442.0500000000 100.0000000000 54 100 163.2592592592 False False 193 171 164 172 179 179 189 161 176 121 164 111 144 175 162 195 217 127 180 227 178 189 171 201 131 196 160 168 124 174 168 105 117 243 195 212 168 151 111 145 135 189 72 131 171 97 154 196 184 188 179 182 80 144 4ecce1ef-4ac5-444e-8499-e543f3f8a305 NA A147001 101 True False False 1 12729 1452.0500000000 175 12729 55 55 1451.7700000000 1452.3100000000 0.5400000000 201 5796 1.0000000000 5 7 1452.0500000000 256.3626593469 55 100 603.1636363636 False False 590 640 645 650 589 667 661 520 627 535 597 498 493 672 605 648 719 606 422 691 664 621 588 653 677 510 651 607 666 568 606 642 593 588 614 640 697 660 622 538 648 619 682 389 605 605 466 609 644 637 619 577 624 398 572 e1c96184-edca-44c4-bb80-68492e5bf368 NA145015 A145015 101 True False False 1 12730 1455.4500000000 175 12730 55 55 1455.1700000000 1455.7700000000 0.6000000000 202 4792 1.0000000000 11 24 1455.4000000000 536.5109774925 55 100 1412.4363636363 False False 1530 1707 1683 1437 1520 1710 1769 1126 1651 866 1506 577 1137 1653 1546 1527 1900 1114 461 1856 1744 1667 1610 1604 1829 693 1683 1307 1657 1363 1578 1395 1547 1012 1603 1541 1792 1648 1287 1039 1547 1335 1769 436 1459 1280 664 1424 1745 1804 1675 1373 1496 465 1337 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 12731 1462.8800000000 175 12731 48 48 1462.6400000000 1463.2900000000 0.6500000000 206 1008 0.8933333333 47 75 1462.9400000000 746.6951935958 48 100 2054.6250000000 False False 1279 2554 2044 1742 2430 2169 2165 2473 1652 2508 2482 1831 2050 1959 2050 3415 1769 2182 2700 3395 2258 3805 1971 1712 1738 2759 2132 1600 1623 1454 1717 1055 1765 1499 1632 2047 1836 1855 1946 2976 1582 1898 2159 1285 2496 1690 1468 1815 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 12732 1475.7400000000 175 12732 51 51 1475.3600000000 1476.4800000000 1.1200000000 211 619 0.8965517241 8 87 1475.7400000000 4459.5451222391 51 100 23704.0000000000 False False 7797 16322 12636 19015 21291 20890 11438 11389 22939 77660 16703 156 13840 14997 30403 84019 19027 348 10475 15519 10562 15729 88448 14741 36389 22791 13323 13664 30491 13411 17560 6047 19871 4868 70719 30269 21650 13639 19073 9911 72468 15638 114 51681 15846 18618 10435 15834 26142 64273 17835 12733 1488.7400000000 175 12733 45 38 1488.1600000000 1489.3500000000 1.1900000000 217 4630 2.0000000000 1 1 1488.7400000000 100.0000000000 38 100 86.1052631578 False False 134 197 126 68 60 80 79 74 82 79 81 69 145 79 70 57 65 70 93 65 60 80 82 83 57 80 112 63 61 71 75 113 90 77 87 112 82 114 12734 1501.5200000000 175 12734 29 24 1501.1000000000 1502.3800000000 1.2800000000 221 11038 1.0000000000 1 1 1501.5200000000 100.0000000000 24 100 84.4583333333 False False 106 54 81 81 77 101 121 82 60 75 76 104 75 61 68 121 85 81 77 83 58 131 101 68 12735 1508.5300000000 175 12735 54 42 1507.4300000000 1509.6900000000 2.2600000000 226 3629 3.0000000000 2 2 1508.3200000000 105.3421564896 42 100 121.6190476190 False False 58 91 116 71 122 130 103 73 92 148 61 123 78 85 197 97 242 87 93 54 132 112 96 90 117 62 111 71 536 109 85 87 115 56 135 67 60 207 256 205 136 142 c5c3dc27-c105-4d18-8a52-f51978b32d24 Butyric acid, 4-amino- Acid (Amino) M000114 101 no C4H9NO2 InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) 56-12-2 ChEBI:16865 C00334 GABA 6777816a-975b-4b53-b039-3cb26d469c47 Butanoic acid, 4-amino- (3TMS) A153003 101 C13H33NO2Si3 39508-23-1 True False False 1 12736 1523.9400000000 175 12736 48 48 1523.6200000000 1524.2500000000 0.6300000000 232 7820 1.0000000000 2 3 1523.9400000000 1223.7835319319 48 100 1230.0208333333 False False 1713 4333 373 526 141 201 489 79 294 599 318 979 1129 213 229 543 7506 8075 434 4681 463 517 416 5348 381 296 556 6949 466 2288 287 623 870 431 348 316 481 102 443 246 566 537 358 1402 180 581 113 622 12737 1527.7000000000 175 12737 48 48 1527.2900000000 1528.0800000000 0.7900000000 234 4161 1.4000000000 1 5 1527.7200000000 2363.1701619217 48 100 5796.7708333333 False False 2645 4368 1674 9056 7513 5226 2442 4985 7590 11217 4858 5183 931 9803 13266 1507 1265 2280 5068 1850 10428 6628 9454 4406 6203 3390 8938 2132 9634 2111 6666 1810 2760 9351 10663 4973 8777 3954 12068 7763 5552 2605 2214 2497 5706 7292 12806 4737 12738 1543.2000000000 175 12738 50 48 1542.8000000000 1543.5400000000 0.7400000000 244 5002 2.0000000000 1 1 1543.2000000000 100.0000000000 48 100 180.0416666666 False False 175 289 171 157 181 164 142 233 174 240 132 191 109 167 261 130 329 194 144 154 249 171 147 203 92 147 266 170 154 136 142 110 269 169 133 138 101 150 403 229 213 103 151 178 144 136 239 162 12739 1562.7600000000 175 12739 56 54 1562.0600000000 1563.1900000000 1.1300000000 253 6629 0.6666666666 3 3 1562.8100000000 100.0000000000 54 100 471.5370370370 False False 560 405 539 471 500 522 486 101 518 105 473 569 110 526 290 420 500 584 606 402 205 482 457 538 625 498 575 605 433 470 544 544 559 495 536 542 589 501 472 493 471 432 618 483 136 484 480 462 496 449 480 506 614 502 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 12740 1570.5200000000 175 12740 48 48 1570.2700000000 1570.8300000000 0.5600000000 256 57 0.8070175438 22 57 1570.4800000000 780.3353684894 48 100 1919.0625000000 False False 812 1917 1268 1491 1141 1760 1911 2486 1324 1648 1599 1805 2499 1718 1971 3859 1270 4353 3084 2225 1971 3347 1670 1596 2169 2330 1617 4228 1955 1497 1538 1280 1718 1487 1658 2214 1826 1904 1601 2470 1311 1730 1780 797 1543 1796 1541 1400 12741 1574.1600000000 175 12741 43 39 1573.7400000000 1574.5900000000 0.8500000000 257 9627 1.0000000000 1 1 1574.1600000000 100.0000000000 39 100 101.0256410256 False False 112 124 114 120 130 142 86 96 116 86 101 122 81 103 112 60 78 68 142 87 112 76 111 114 129 138 100 88 73 74 61 92 86 104 120 79 82 92 129 12742 1583.6300000000 175 12742 23 19 1582.9600000000 1583.9500000000 0.9900000000 262 2567 3.5000000000 4 4 1583.6000000000 100.0000000000 19 100 155.6315789473 False False 119 212 91 177 154 132 202 254 165 133 159 177 90 181 120 205 101 215 70 12743 1612.2000000000 175 12743 51 45 1611.5300000000 1612.6300000000 1.1000000000 276 359 5.0000000000 1 1 1612.2000000000 100.0000000000 45 100 197.6666666666 False False 124 226 119 91 236 274 179 198 162 227 138 347 141 164 374 102 97 96 260 306 104 188 211 138 162 240 134 102 250 58 515 261 144 175 189 186 132 100 299 333 308 171 282 144 208 12744 1616.6400000000 175 12744 40 31 1615.7900000000 1617.6400000000 1.8500000000 277 4104 1.0000000000 2 2 1616.6200000000 100.0000000000 31 100 88.4516129032 False False 92 137 81 69 98 109 65 106 90 87 81 113 112 84 71 87 66 65 94 63 119 88 66 141 81 64 105 95 65 82 66 12745 1626.1000000000 175 12745 11 9 1625.8700000000 1626.5500000000 0.6800000000 281 12348 1.0000000000 2 2 1626.0900000000 100.0000000000 9 100 78.5555555555 False False 85 109 65 79 52 64 121 67 65 12746 1639.6200000000 175 12746 7 7 1639.3500000000 1639.9200000000 0.5700000000 287 4274 1.0000000000 1 1 1639.6200000000 100.0000000000 7 100 61.8571428571 False False 61 58 58 79 58 55 64 12747 1645.0400000000 175 12747 47 31 1644.4000000000 1645.9800000000 1.5800000000 289 818 0.2727272727 3 11 1644.8600000000 127.0631429582 31 100 99.0645161290 False False 101 128 69 99 68 117 85 60 80 72 73 109 138 96 99 166 79 95 63 97 102 85 116 94 71 111 99 171 83 110 135 12748 1665.0800000000 175 12748 49 45 1664.4200000000 1665.5300000000 1.1100000000 296 2418 2.0000000000 1 3 1665.0900000000 111.5516135175 45 100 200.6666666666 False False 59 62 390 198 178 284 153 139 146 128 210 149 312 180 269 280 76 136 85 164 263 100 338 350 152 169 316 69 94 314 406 262 175 177 215 191 173 136 167 338 221 145 313 241 107 12749 1681.2800000000 175 12749 56 44 1680.4900000000 1682.1200000000 1.6300000000 304 1753 0.6666666666 3 6 1681.2800000000 182.1494447727 44 100 105.0909090909 False False 113 249 119 93 69 94 117 82 134 96 104 100 150 103 101 123 101 122 111 81 107 109 77 82 92 113 83 79 106 134 101 89 93 84 136 134 99 116 75 82 70 105 100 96 12750 1698.5800000000 175 12750 55 44 1697.9100000000 1699.0500000000 1.1400000000 315 12772 1.0000000000 1 1 1698.5800000000 100.0000000000 44 100 100.5681818181 False False 79 178 75 84 59 114 112 88 82 88 111 82 120 79 115 115 91 84 92 131 102 111 98 79 128 74 61 135 92 190 135 70 92 106 99 71 67 88 142 91 95 124 123 73 12751 1702.3500000000 175 12751 35 34 1701.9300000000 1702.8700000000 0.9400000000 316 3576 0.2307692307 5 13 1702.3300000000 175.0754870205 34 100 140.0882352941 False False 203 265 170 81 138 61 106 117 144 65 143 215 207 284 182 97 262 81 63 87 68 264 53 61 121 71 63 228 186 158 279 65 91 84 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 12752 1707.7800000000 175 12752 53 53 1707.5100000000 1708.0600000000 0.5500000000 319 3473 0.9818181818 30 55 1707.7700000000 596.7414020696 53 100 1552.5849056603 False True 1705 1639 1605 1778 1435 1599 1620 945 1732 1057 1373 1756 773 1854 1768 1660 1655 1676 1768 1223 1698 1697 1577 892 1759 1789 1810 1800 1390 1479 1587 1792 1517 1647 1458 1598 1710 1396 1626 1639 1672 1415 1640 1646 1034 1355 1621 1607 1469 1564 1792 1575 1415 12753 1720.5100000000 175 12753 39 35 1719.8300000000 1721.0900000000 1.2600000000 324 3131 2.5000000000 1 2 1720.4600000000 100.0000000000 35 100 100.5714285714 False False 92 125 87 95 95 82 143 95 150 119 73 70 107 94 85 199 188 145 71 97 155 75 90 101 89 92 92 79 106 74 62 73 83 69 68 12754 1725.3200000000 175 12754 48 40 1724.7300000000 1725.7200000000 0.9900000000 327 1323 1.3333333333 3 3 1725.3200000000 110.0957611832 40 100 109.1000000000 False False 100 277 153 79 122 103 86 108 67 133 87 108 66 91 167 159 179 102 77 206 70 104 110 168 73 139 58 99 88 105 76 75 91 72 82 132 99 85 107 61 a4738f6f-f1a1-4b30-bf38-866d5ac66c93 Putrescine Amine (Poly) M000186 101 no C4H12N2 InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 110-60-1 ChEBI:17148 C00134 putrescine a0782212-49cd-4567-b538-534176bb77d5 Putrescine (4TMS) A175002 101 C16H44N2Si4 39772-63-9 True False False 1 12755 1733.8100000000 175 12755 49 48 1733.3400000000 1734.0800000000 0.7400000000 330 8522 1.0000000000 3 3 1733.8300000000 100.0000000000 48 100 363.4583333333 False False 363 772 183 346 404 340 396 260 435 399 307 194 375 589 310 489 537 374 271 333 385 226 511 329 361 293 372 262 257 227 327 425 513 435 434 293 302 195 355 467 275 503 504 263 252 348 319 336 12756 1745.4800000000 175 12756 50 48 1744.9900000000 1745.9100000000 0.9200000000 333 2266 6.0000000000 1 1 1745.4800000000 100.0000000000 48 100 225.8958333333 False False 258 183 191 202 237 248 266 357 225 108 264 274 235 181 158 207 232 244 234 504 102 181 204 390 246 188 234 356 195 210 296 208 142 300 209 238 185 265 163 226 159 193 217 81 265 199 200 183 12757 1752.8800000000 175 12757 60 51 1752.1700000000 1753.7100000000 1.5400000000 335 10873 1.0000000000 1 1 1752.8800000000 100.0000000000 51 100 140.8627450980 False False 69 105 137 97 88 53 207 78 262 331 76 267 89 84 86 92 60 107 523 80 52 62 1373 71 61 98 59 109 59 94 68 75 75 90 82 79 226 75 65 103 79 80 427 97 83 104 101 87 77 106 76 12758 1756.6600000000 175 12758 26 24 1755.7900000000 1757.1100000000 1.3200000000 337 12056 1.0000000000 1 1 1756.6600000000 100.0000000000 24 100 91.0000000000 False False 115 114 108 63 94 109 108 74 139 132 90 93 64 64 80 132 66 57 140 61 69 72 81 59 12759 1760.6700000000 175 12759 11 10 1759.9100000000 1761.1400000000 1.2300000000 338 13378 1.0000000000 1 1 1760.6700000000 100.0000000000 10 100 84.8000000000 False False 118 77 61 68 99 76 144 78 70 57 12760 1775.1300000000 175 12760 16 15 1774.3600000000 1775.7000000000 1.3400000000 340 14251 1.0000000000 2 2 1775.0800000000 100.0000000000 15 100 68.6666666666 False False 79 59 57 77 59 95 77 65 73 76 72 64 53 59 65 15f90638-dcf1-4922-afb2-baf5ea308c8c Cinnamic acid, 4-hydroxy-, cis- Acid (Phenylpropanoic) M000587 101 Z- C9H8O3 InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3- ChEBI:17450 C06738 c4333f3e-2651-480f-a88e-d6987eeb0342 Cinnamic acid, 4-hydroxy-, cis- (2TMS) A180006 101 C15H24O3Si2 True False False 1 12761 1789.5800000000 175 12761 55 49 1789.1600000000 1790.1300000000 0.9700000000 345 2692 0.7142857142 12 14 1789.5900000000 140.8689101852 49 100 632.2040816326 False False 194 431 179 714 526 789 674 599 604 788 528 80 812 771 676 861 697 228 662 682 525 1010 691 830 522 743 644 728 722 741 273 716 212 953 706 742 468 686 519 906 821 780 574 664 242 650 910 805 700 8f5d336a-442d-434a-9fb0-e400ff74e343 Citric acid Acid (Tricarboxylic) M000069 101 no C6H8O7 InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) 77-92-9 ChEBI:30769 C00158 citrate 5cb91881-3359-4fbb-a8e4-dd2f007f01ba Citric acid (4TMS) A182004 101 C18H40O7Si4 True False False 1 12762 1802.5600000000 175 12762 45 45 1802.2200000000 1802.9500000000 0.7300000000 347 2940 0.8550724637 61 69 1802.5500000000 227.7146858414 45 100 1858.3333333333 False False 1160 1569 1987 2044 1158 1432 2848 3503 1884 1818 963 2146 3865 1281 1123 1078 1211 4424 1579 2693 2441 1107 1536 2556 1434 1700 1115 1533 883 3344 1767 1285 1249 1591 941 3743 1332 2105 1013 1454 1863 1691 2292 2527 1357 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 12763 1811.6000000000 175 12763 48 48 1811.2800000000 1812.5000000000 1.2200000000 348 162 0.9237288135 57 118 1811.6000000000 928.7970058121 48 100 7295.5625000000 False False 6824 7127 7260 6295 6959 6434 7022 7052 7810 9552 7029 6238 6983 7527 10551 7116 7244 7053 7133 7085 9349 7130 7787 7137 6623 6709 6942 7084 6620 6982 6422 6946 9190 6973 7208 6988 6689 7057 9388 7161 8446 6541 7107 6988 6865 6991 8108 6462 12764 1815.5400000000 175 12764 40 40 1813.8500000000 1816.7600000000 2.9100000000 348 163 0.8461538461 26 39 1815.5500000000 704.4770929179 40 100 5460.8250000000 False False 6556 470 7093 5023 5995 5135 6275 6771 6215 4878 6383 3979 7408 6715 7513 7164 7304 6707 5309 6131 5705 6371 2948 7189 1879 6621 5030 6461 2773 3243 6044 2078 6505 6856 5721 6088 6339 6207 3562 1789 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 12765 1839.7600000000 175 12765 47 47 1839.3800000000 1840.0400000000 0.6600000000 358 1898 0.7540983606 21 61 1839.8300000000 687.8940352032 47 100 2326.0851063829 False False 1976 2171 1820 2637 3075 2294 2266 904 1899 3759 2631 3057 2461 2023 2629 2647 2681 2291 1931 1822 3012 2654 3996 2218 2345 2634 2885 2001 2375 2154 1470 1686 1881 2530 3107 2865 1841 1205 2430 1387 2493 3171 551 2730 3207 1433 2091 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 12766 1848.4200000000 175 12766 48 48 1848.1900000000 1848.9300000000 0.7400000000 362 2151 0.8630136986 38 73 1848.4500000000 292.2797794674 48 100 869.8541666666 False False 1254 3032 1351 505 488 592 371 704 375 1038 482 272 805 895 809 707 5332 1143 530 603 1235 620 611 751 543 479 742 1070 208 1288 431 1103 1306 474 585 710 580 441 1084 617 735 720 414 885 557 754 854 668 12767 1854.5700000000 175 12767 42 36 1853.8900000000 1855.1700000000 1.2800000000 365 14749 1.0000000000 1 1 1854.5700000000 100.0000000000 36 100 133.3333333333 False False 187 66 161 150 101 156 114 131 247 155 144 87 163 81 162 171 92 143 108 152 86 166 86 151 147 164 77 131 116 175 140 113 184 118 96 79 12768 1857.4100000000 175 12768 37 37 1856.9200000000 1857.9300000000 1.0100000000 365 5439 1.0000000000 1 1 1857.4100000000 100.0000000000 37 100 402.1351351351 False False 648 803 706 83 289 638 165 210 243 3207 152 392 848 100 104 166 67 84 416 487 441 422 862 91 58 125 123 110 508 101 500 89 305 94 384 517 341 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate c73d2116-b784-42e4-bfbe-ca62456b8adf Dehydroascorbic acid (2MEOX) BP A188008 101 True False False 1 12769 1866.2100000000 175 12769 50 47 1865.7000000000 1866.6200000000 0.9200000000 370 3839 0.7142857142 7 7 1866.2200000000 100.0000000000 47 100 246.5531914893 False False 185 307 310 137 211 387 226 296 100 282 335 193 287 238 370 212 305 288 201 272 245 266 265 514 136 215 225 293 153 208 244 81 252 246 198 282 298 239 159 221 132 194 228 386 362 312 92 12770 1874.7300000000 175 12770 48 48 1874.2300000000 1875.2300000000 1.0000000000 372 773 10.5000000000 2 2 1874.7000000000 100.0000000000 48 100 451.6250000000 False False 730 1436 663 230 239 319 263 371 135 363 298 193 400 313 357 370 2265 1247 296 272 519 325 282 560 253 281 359 1127 155 629 230 623 543 242 290 354 278 286 460 302 311 358 195 650 274 345 385 302 12771 1895.5400000000 175 12771 36 28 1894.6100000000 1896.1000000000 1.4900000000 380 579 4.0000000000 1 1 1895.5400000000 100.0000000000 28 100 98.0000000000 False False 118 200 88 71 76 68 75 71 66 327 181 71 55 77 71 56 66 205 67 122 94 58 58 73 68 138 70 54 12772 1900.8100000000 175 12772 17 14 1900.2200000000 1901.7000000000 1.4800000000 382 4887 0.6666666666 2 3 1900.8000000000 100.0000000000 14 100 71.8571428571 False False 114 66 61 66 59 65 119 77 59 62 57 86 60 55 12773 1907.8400000000 175 12773 51 48 1907.3200000000 1908.3500000000 1.0300000000 385 8041 4.0000000000 1 1 1907.8400000000 100.0000000000 48 100 263.2916666666 False False 593 1210 825 201 150 166 187 188 135 127 178 175 234 199 146 259 1358 171 239 176 145 199 191 161 166 203 134 208 192 340 195 683 179 206 171 182 164 196 153 185 120 194 165 381 144 140 159 165 12774 1917.0900000000 175 12774 51 38 1915.8900000000 1918.4000000000 2.5100000000 387 2755 6.0000000000 1 1 1917.0900000000 100.0000000000 38 100 315.7105263157 False False 1134 2581 559 92 74 355 55 88 149 131 98 139 863 114 114 138 84 295 109 317 76 269 931 1038 55 94 257 83 257 113 92 74 118 699 91 62 88 111 12775 1929.2800000000 175 12775 57 48 1928.6800000000 1930.2700000000 1.5900000000 391 14651 1.0000000000 1 1 1929.2800000000 100.0000000000 48 100 162.8958333333 False False 108 193 115 137 147 160 151 137 142 167 154 165 195 209 175 216 126 169 88 236 206 163 216 195 166 135 126 162 169 177 177 82 221 174 179 174 174 105 226 149 149 133 183 55 157 237 185 154 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 12776 1939.9400000000 175 12776 48 48 1939.2600000000 1940.6600000000 1.4000000000 397 1378 0.7956204379 71 137 1939.9200000000 794.3683761954 48 100 4057.9375000000 False False 5075 6708 4097 3165 3972 3787 5467 5839 2084 1231 4493 3814 5724 2783 1233 7123 3684 7148 6978 8041 1206 7062 2191 4395 4925 6529 2516 6436 2975 4632 3058 4474 1017 2755 3346 5343 2987 5629 987 6477 887 3963 4042 3885 4230 2390 781 3217 12777 1944.0000000000 175 12777 37 35 1942.9300000000 1945.2400000000 2.3100000000 398 6269 1.0000000000 1 1 1944.0000000000 100.0000000000 35 100 316.3714285714 False False 285 138 187 109 116 383 768 71 174 282 271 116 347 443 263 991 78 592 347 411 270 884 244 244 89 285 74 753 431 94 91 104 428 585 125 12778 1946.0000000000 175 12778 10 9 1945.5500000000 1946.2200000000 0.6700000000 399 393 1.8571428571 1 7 1946.0000000000 652.6378245483 9 100 635.6666666666 False False 1108 604 121 994 266 748 906 77 897 ef258448-bb27-433e-84f8-8891061b9358 Galactonic acid Acid (Hexonic) M000596 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1 576-36-3 ChEBI:16534 C00880 galactonate fd9fb30f-5f8d-486c-815c-90749331bb20 Galactonic acid (6TMS) A199002 101 C24H60O7Si6 True False False 1 12779 1977.0700000000 175 12779 53 48 1976.7400000000 1977.5300000000 0.7900000000 407 128 0.8800000000 48 50 1977.1600000000 134.2902960630 48 100 292.3541666666 False False 220 470 264 280 276 305 294 326 256 352 293 260 330 264 344 391 249 300 275 128 379 378 349 360 259 287 336 328 250 223 277 166 296 251 283 312 307 236 313 359 204 318 348 248 259 303 283 244 12780 1986.2600000000 175 12780 51 39 1985.3300000000 1987.0100000000 1.6800000000 411 703 2.0000000000 1 1 1986.2600000000 100.0000000000 39 100 115.1538461538 False False 145 228 142 80 89 83 84 159 58 101 77 137 170 72 206 137 185 208 69 115 110 141 84 166 71 121 91 127 71 128 79 113 119 79 90 122 97 65 72 12781 1997.2200000000 175 12781 47 47 1996.6500000000 1997.6600000000 1.0100000000 413 452 82.0000000000 1 1 1997.2200000000 100.0000000000 47 100 3018.5106382978 False False 4614 6286 2378 2535 2767 3374 3735 1583 2541 4059 2869 3108 2283 2551 3417 6032 3566 3133 1553 2934 4664 2529 3895 2160 3122 2583 4173 2903 3006 2604 2662 2660 2032 2356 2635 2526 2521 2803 3668 1495 2418 3569 4037 2780 2538 2162 2051 12782 2070.8600000000 175 12782 48 48 2070.5800000000 2071.1800000000 0.6000000000 438 2804 0.8369565217 58 92 2070.8100000000 255.5261796414 48 100 577.3541666666 False False 524 1022 582 609 600 537 638 619 450 551 589 516 659 634 410 776 578 665 661 708 393 612 613 756 501 564 639 720 629 415 580 531 355 542 590 617 548 566 418 789 352 562 595 509 589 466 416 518 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 12783 2078.5100000000 175 12783 48 48 2078.0800000000 2078.8800000000 0.8000000000 441 3994 0.8066298342 57 181 2078.5000000000 1740.1049072202 48 100 6523.6875000000 False False 3886 7830 3587 6234 6105 6367 8568 7253 6098 5890 6283 6813 7976 7029 4901 9255 3656 8095 8656 8818 5796 8460 6130 7512 8396 7859 6524 9580 6618 4477 6378 3602 4929 5765 7523 7784 7157 6852 5033 8627 3723 6789 6544 3459 6463 6403 4313 7141 12784 2089.8500000000 175 12784 53 48 2089.3100000000 2090.3200000000 1.0100000000 445 876 4.0000000000 2 2 2089.9200000000 100.0000000000 48 100 232.8541666666 False False 290 689 299 193 184 254 235 247 123 237 190 198 186 244 248 179 452 269 280 176 175 254 212 275 218 242 208 235 166 267 186 307 193 176 191 216 227 206 197 250 173 205 263 162 223 207 196 174 3986a1be-a670-4b06-833b-e17253079fd8 Ferulic acid, E- Acid (Phenylpropanoic) M000009 101 E- C10H10O4 InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ 537-98-4 ChEBI:17620 C01494 ferulate 0ae47e69-3fa6-471b-bfdf-af84e4d3201f Ferulic acid, trans- (2TMS) A210001 101 C16H26O4Si2 True False False 1 12785 2096.9000000000 175 12785 58 50 2096.3600000000 2097.3800000000 1.0200000000 446 5383 0.3125000000 7 16 2096.8200000000 169.0165834475 50 100 301.2400000000 False False 383 583 302 364 250 220 345 298 211 345 336 150 332 359 331 154 360 147 316 276 320 242 376 404 375 233 301 310 332 355 339 319 272 405 285 191 301 275 303 201 321 390 177 330 310 373 174 307 214 265 12786 2130.2600000000 175 12786 49 48 2129.7200000000 2130.8600000000 1.1400000000 456 2650 0.8958333333 47 48 2130.2300000000 102.1160301577 48 100 279.0416666666 False False 297 315 303 285 266 269 264 323 268 288 286 273 289 271 242 314 311 300 317 334 270 332 272 287 239 270 301 315 300 217 268 261 258 251 270 301 280 304 268 327 158 299 246 232 302 260 231 260 12787 2136.6600000000 175 12787 48 48 2136.1800000000 2137.2500000000 1.0700000000 457 1631 10.8000000000 1 5 2136.7800000000 437.2171825937 48 100 10889.0000000000 False False 12094 7559 10789 11810 10579 12103 10918 10586 11199 11659 11557 12021 11075 10724 11404 9473 10011 11417 9728 8498 11886 10246 11441 9906 10607 9766 10868 10931 11229 10852 11282 12676 11255 10853 11260 11746 11675 11503 11502 9951 7743 11444 10272 11073 12168 11575 11719 10039 12788 2151.5600000000 175 12788 48 31 2150.4800000000 2152.2900000000 1.8100000000 462 12496 1.0000000000 1 1 2151.5600000000 100.0000000000 31 100 79.6451612903 False False 97 95 62 61 78 86 64 84 67 70 87 108 89 98 113 81 127 71 78 101 60 69 73 64 71 63 80 53 85 82 52 12789 2199.9300000000 175 12789 33 26 2199.1100000000 2200.7100000000 1.6000000000 475 13189 1.0000000000 1 1 2199.9300000000 100.0000000000 26 100 67.6153846153 False False 80 66 60 74 51 61 73 66 54 66 82 85 65 65 74 60 72 74 78 55 51 59 64 77 77 69 12790 2216.2600000000 175 12790 48 35 2215.1800000000 2217.1500000000 1.9700000000 477 14513 1.0000000000 1 1 2216.2600000000 100.0000000000 35 100 81.3428571428 False False 69 128 103 58 79 70 66 103 75 87 97 54 69 108 94 72 83 93 67 64 118 95 72 85 81 72 71 76 75 97 68 69 83 64 82 4096305e-227b-4c61-950f-5e1837169053 NA A225003 101 True False False 1 12791 2243.3800000000 175 12791 48 48 2242.7800000000 2243.9400000000 1.1600000000 483 3304 0.9158878504 82 107 2243.3900000000 252.4068796665 48 100 1100.8333333333 False False 1038 1878 1465 903 1004 1037 1137 1418 909 1314 1189 950 950 958 1246 1462 1511 1213 1373 1387 1271 1569 1116 1041 785 1234 1062 1001 1034 896 963 813 1001 1106 926 1036 892 1043 1114 1313 679 705 947 903 1075 1120 1027 826 12792 2248.3000000000 175 12792 28 26 2247.5100000000 2248.7500000000 1.2400000000 485 6827 1.0000000000 1 2 2248.1000000000 100.4603476570 26 100 104.0384615384 False False 91 120 73 84 67 68 71 157 91 90 150 97 73 116 175 117 94 145 75 62 93 67 206 123 123 77 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 12793 2278.1900000000 175 12793 49 49 2277.2000000000 2278.7400000000 1.5400000000 492 1494 0.8173913043 52 115 2278.2100000000 1107.8750627635 49 100 6488.5918367346 False False 5677 6184 6677 6588 6469 6178 7384 7070 6461 7058 7232 6755 6787 6904 6079 6769 7138 7096 7218 6774 6604 7516 6930 6922 6391 6748 6886 7562 6693 5117 6845 5495 5906 7203 6897 7126 7065 6739 5597 7321 4594 62 6392 7087 4870 7475 6939 6050 6411 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 12794 2283.7600000000 175 12794 48 48 2283.1400000000 2284.3200000000 1.1800000000 493 2494 0.6338028169 58 71 2283.7700000000 209.5255791473 48 100 635.3333333333 False False 518 879 581 595 650 681 526 725 547 584 704 644 656 540 524 787 603 782 683 856 578 783 662 879 545 681 710 755 692 382 653 494 531 593 609 726 786 624 458 804 273 634 669 452 596 748 528 586 12795 2293.6600000000 175 12795 56 44 2293.1300000000 2294.8500000000 1.7200000000 499 10578 1.0000000000 1 1 2293.6600000000 100.0000000000 44 100 113.2045454545 False False 95 169 80 114 137 106 131 90 65 91 124 121 123 118 66 127 64 130 106 155 58 149 138 109 115 145 104 137 108 115 110 136 124 119 96 87 185 118 108 93 97 101 100 117 12796 2326.5300000000 175 12796 50 47 2325.7200000000 2326.9600000000 1.2400000000 505 14 1.1000000000 3 10 2326.5400000000 419.0655170596 47 100 283.9148936170 False False 450 314 118 139 319 134 80 886 521 356 68 194 960 136 517 73 396 153 155 650 98 140 176 249 209 203 744 169 384 97 386 222 851 161 163 137 63 147 118 122 254 355 137 257 692 117 74 12797 2342.5500000000 175 12797 8 8 2342.1400000000 2343.0100000000 0.8700000000 512 15112 1.0000000000 1 1 2342.5500000000 100.0000000000 8 100 58.8750000000 False False 54 54 64 51 60 59 63 66 12798 2351.9200000000 175 12798 48 48 2351.5600000000 2352.3600000000 0.8000000000 514 3649 4.3333333333 5 9 2351.9600000000 183.3281383409 48 100 452.4583333333 False False 756 1354 1282 329 437 356 411 432 397 347 536 305 353 316 187 379 1195 322 440 474 394 463 472 590 256 414 396 435 295 647 300 625 383 291 309 330 403 314 395 411 244 429 359 677 236 470 302 270 12799 2400.6400000000 175 12799 56 43 2399.3500000000 2401.6400000000 2.2900000000 525 4438 0.5000000000 4 4 2400.9200000000 100.0000000000 43 100 91.5348837209 False False 161 129 88 84 100 82 65 115 79 123 92 66 136 94 125 65 131 64 134 99 97 61 125 106 78 100 88 103 69 76 67 82 61 97 69 103 72 90 85 68 78 58 71 12800 2548.1400000000 175 12800 55 41 2547.2800000000 2549.0200000000 1.7400000000 555 8305 1.0000000000 1 1 2548.1400000000 100.0000000000 41 100 123.3902439024 False False 98 84 140 114 169 80 156 123 126 133 129 141 155 195 135 85 145 168 107 95 97 126 72 154 107 94 169 150 79 92 137 118 137 149 90 90 111 143 95 170 101 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 12801 2616.6300000000 175 12801 47 47 2615.9800000000 2617.1600000000 1.1800000000 569 1103 0.9310344827 52 87 2616.6300000000 796.4847767747 47 100 5909.4042553191 False False 5896 5672 6031 5084 6467 5353 5100 5424 6752 7182 5027 6147 5511 5822 7566 5386 6037 5567 5405 5613 7275 5482 6649 5240 5165 5208 6169 5626 6910 5587 5622 6242 6974 6540 5409 5458 5955 5297 6889 5237 5000 5825 5824 6207 5845 7260 5805 12802 2619.7400000000 175 12802 22 20 2619.0800000000 2620.8100000000 1.7300000000 569 1189 1.1666666666 6 6 2619.9600000000 100.0000000000 20 100 3546.6500000000 False False 755 4169 1694 5874 3934 3440 6516 6119 3608 2226 5673 4427 1599 2761 549 2738 3231 2621 6054 2945 12803 2621.6600000000 175 12803 16 16 2621.3400000000 2622.4700000000 1.1300000000 569 1109 0.4736842105 12 19 2621.6600000000 435.1085422650 16 100 4204.4375000000 False False 2316 3624 4759 4843 4969 4743 4845 5042 4537 3924 4748 4472 4821 3737 3481 2410 12804 2648.9300000000 175 12804 46 36 2647.8800000000 2649.9300000000 2.0500000000 578 10431 1.0000000000 1 1 2648.9300000000 100.0000000000 36 100 83.6388888888 False False 68 64 99 77 82 75 90 94 112 117 124 99 96 105 75 70 57 68 73 105 91 78 99 117 99 65 82 78 72 66 54 74 62 55 104 65 12805 2657.3200000000 175 12805 49 33 2656.1900000000 2658.0600000000 1.8700000000 580 3407 0.2307692307 7 13 2657.1800000000 139.1326921321 33 100 84.3333333333 False False 86 140 86 87 100 101 76 74 59 73 105 81 68 102 62 71 65 75 70 82 80 106 98 89 54 85 109 90 71 90 116 65 67 12806 2684.6800000000 175 12806 32 25 2683.5700000000 2685.3400000000 1.7700000000 588 13137 1.0000000000 1 1 2684.6800000000 100.0000000000 25 100 74.6400000000 False False 58 104 72 69 58 62 67 66 65 70 92 91 86 92 65 102 87 62 68 73 61 59 71 94 72 c18516d2-27c6-4a2d-b6ae-02a6d90e5610 D270080 A270009 101 True False False 1 12807 2697.5000000000 175 12807 44 40 2696.7900000000 2697.9800000000 1.1900000000 593 4862 0.3076923076 10 13 2697.6800000000 102.0124558998 40 100 171.7250000000 False False 78 90 121 218 163 276 119 156 187 135 195 137 212 213 92 305 214 187 170 263 129 140 135 178 250 153 127 187 174 180 159 208 237 197 120 96 185 150 181 152 c18516d2-27c6-4a2d-b6ae-02a6d90e5610 D270080 A270009 101 True False False 1 12808 2698.4100000000 175 12808 7 7 2698.3300000000 2698.7500000000 0.4200000000 593 4862 0.3076923076 13 13 2697.6800000000 100.0000000000 7 100 120.1428571428 False False 94 115 86 168 102 145 131 12809 2719.9600000000 175 12809 57 48 2719.1200000000 2720.6000000000 1.4800000000 598 977 0.6666666666 1 6 2719.9600000000 243.7304446499 48 100 135.1041666666 False False 124 196 66 92 153 178 175 183 149 132 193 152 144 146 79 158 81 143 133 160 135 154 145 163 217 91 161 155 142 123 99 66 77 120 151 148 155 113 116 161 69 121 132 66 164 129 103 172 12810 2731.2300000000 175 12810 41 26 2730.0800000000 2732.1900000000 2.1100000000 600 2465 0.3333333333 14 15 2731.2500000000 100.0000000000 26 100 79.8846153846 False False 120 74 55 62 66 90 81 71 76 85 90 83 104 80 86 72 68 77 82 75 77 72 63 87 60 121 12811 2737.8600000000 175 12811 21 19 2737.2300000000 2738.6500000000 1.4200000000 601 11044 1.0000000000 2 2 2738.2200000000 100.0000000000 19 100 85.3684210526 False False 84 186 63 62 83 71 65 88 73 95 84 83 86 65 100 78 81 108 67 12812 2798.7500000000 175 12812 58 55 2797.9300000000 2799.2900000000 1.3600000000 617 436 5.0000000000 2 2 2798.7100000000 100.0000000000 55 100 902.9636363636 False False 818 479 1115 965 774 802 685 169 1217 1102 804 968 439 1390 124 1248 1376 483 1961 489 745 1244 949 884 1123 1203 1174 915 1584 622 400 947 1419 677 361 1239 1013 1211 789 652 1011 1058 1272 814 810 899 755 117 778 682 290 1560 1538 1039 481 12813 2931.2900000000 175 12813 16 15 2930.4300000000 2931.6800000000 1.2500000000 649 13705 1.0000000000 1 1 2931.2900000000 100.0000000000 15 100 85.1333333333 False False 110 86 91 99 118 99 64 99 94 57 105 60 69 51 75 14ad3817-ee30-457e-b428-7d849e112bd6 D293621 A293006 101 True False False 1 12814 2932.3900000000 175 12814 12 11 2932.1100000000 2932.6500000000 0.5400000000 649 8121 0.5000000000 4 4 2932.1000000000 100.0000000000 11 100 87.0909090909 False False 81 128 118 107 88 64 102 60 58 70 82 12815 3071.9100000000 175 12815 55 42 3070.2500000000 3073.0500000000 2.8000000000 670 2113 1.0000000000 2 3 3071.8700000000 100.2131293580 42 100 105.2619047619 False False 111 222 140 130 82 156 86 90 110 67 94 112 117 77 162 121 86 122 71 136 74 172 97 100 108 80 99 128 75 120 80 76 100 113 88 62 57 59 130 143 93 75 12816 3323.7400000000 175 12816 54 42 3322.4800000000 3324.6300000000 2.1500000000 754 6725 1.0000000000 1 1 3323.7400000000 100.0000000000 42 100 112.6190476190 False False 131 168 154 76 62 130 100 213 65 74 94 89 136 75 169 82 139 145 146 226 73 104 113 67 126 88 90 114 72 89 73 113 75 203 91 87 86 69 59 162 144 158 12817 956.0200000000 176 12817 10 10 955.7700000000 956.3000000000 0.5300000000 1 8115 1.0000000000 1 1 956.0200000000 100.0000000000 10 100 62.9000000000 False False 58 55 67 81 58 62 52 63 56 77 12818 961.6900000000 176 12818 55 55 961.4300000000 962.1000000000 0.6700000000 4 9565 1.0000000000 1 1 961.6900000000 100.0000000000 55 100 1710.0000000000 False False 1682 1614 1241 1674 2084 1602 1088 1713 1799 2088 2117 2076 1825 1641 1833 1644 1300 2094 2134 788 2209 1780 1777 2073 1708 1917 1842 1893 1598 1885 1752 1637 1866 1998 2047 1893 1414 1103 1287 1762 1845 1731 1916 2070 1906 1694 1766 1578 968 1028 1782 1704 1675 1571 1338 12819 971.5100000000 176 12819 33 32 971.1000000000 971.8500000000 0.7500000000 8 1986 4.0000000000 1 1 971.5100000000 100.0000000000 32 100 200.6250000000 False False 100 81 58 122 98 572 105 116 120 492 1736 74 56 71 142 83 66 91 647 66 267 94 82 74 90 104 168 84 56 346 70 89 12820 984.2300000000 176 12820 31 26 983.2900000000 984.6200000000 1.3300000000 9 11690 1.0000000000 1 1 984.2300000000 100.0000000000 26 100 65.0384615384 False False 64 57 57 67 84 67 55 68 83 76 58 62 59 53 71 71 66 53 69 58 59 54 84 71 65 60 12821 1030.4300000000 176 12821 49 48 1030.1200000000 1031.4900000000 1.3700000000 29 1783 0.5833333333 8 12 1030.4400000000 112.6964749454 48 100 143.5000000000 False False 173 151 218 132 84 207 58 63 124 174 175 201 195 218 102 155 74 99 259 92 82 123 63 208 195 215 157 113 205 155 180 99 68 182 90 135 117 126 106 172 202 167 135 96 218 118 74 133 12822 1084.9200000000 176 12822 58 49 1084.0600000000 1086.5900000000 2.5300000000 48 14363 1.0000000000 1 1 1084.9200000000 100.0000000000 49 100 108.7959183673 False False 99 62 182 101 102 150 121 108 96 129 114 144 116 176 61 66 133 140 132 68 76 128 93 67 118 72 126 85 74 85 79 185 185 172 76 80 83 88 85 85 79 143 102 133 120 97 88 78 149 12823 1088.6500000000 176 12823 11 11 1087.7100000000 1089.1100000000 1.4000000000 48 7268 1.0000000000 1 1 1088.6500000000 100.0000000000 11 100 66.6363636363 False False 60 73 60 69 71 75 58 66 79 61 61 12824 1095.8100000000 176 12824 9 9 1095.3200000000 1096.1500000000 0.8300000000 52 8739 1.0000000000 1 1 1095.8100000000 100.0000000000 9 100 62.8888888888 False False 59 64 70 57 76 63 61 58 58 12825 1107.3800000000 176 12825 18 15 1106.8100000000 1107.8400000000 1.0300000000 58 10146 1.0000000000 2 2 1107.8000000000 109.7161403680 15 100 99.2666666666 False False 69 72 60 115 88 60 91 82 89 153 83 149 83 220 75 12826 1110.7600000000 176 12826 25 25 1110.4600000000 1111.9800000000 1.5200000000 59 8594 0.7500000000 2 4 1110.7800000000 108.7279267527 25 100 137.8400000000 False False 104 91 134 159 114 139 104 215 100 76 123 63 166 128 174 67 106 93 97 116 76 195 110 610 86 12827 1131.1700000000 176 12827 48 46 1130.1900000000 1132.0800000000 1.8900000000 70 1873 3.0000000000 4 4 1131.0900000000 101.6249943179 46 100 363.1739130434 False False 74 499 69 810 436 341 343 1655 295 264 485 254 405 859 152 157 723 164 93 74 121 222 72 781 127 185 196 532 842 147 410 98 63 132 190 173 652 332 423 563 939 118 270 236 71 659 12828 1146.3200000000 176 12828 49 48 1145.9000000000 1146.8400000000 0.9400000000 72 2645 1.5000000000 2 2 1146.4200000000 100.0000000000 48 100 331.4791666666 False False 427 829 469 271 372 274 254 331 260 289 371 318 221 323 258 322 465 352 433 473 231 453 299 242 367 468 331 211 314 440 316 419 180 279 286 315 273 347 259 411 209 263 286 336 386 272 144 262 12829 1162.3000000000 176 12829 56 55 1161.9500000000 1162.7300000000 0.7800000000 78 4723 0.7142857142 2 7 1162.3000000000 508.5247465842 55 100 233.1090909090 False False 168 238 147 238 234 171 212 341 176 248 247 453 246 170 283 212 155 220 448 175 273 168 166 165 166 407 184 234 180 230 158 234 170 286 187 205 179 330 233 284 137 208 143 409 235 254 450 288 134 82 222 168 203 418 249 12830 1183.1000000000 176 12830 34 25 1182.2600000000 1184.2300000000 1.9700000000 88 7150 1.0000000000 1 1 1183.1000000000 100.0000000000 25 100 157.7200000000 False False 59 67 294 243 300 56 77 497 64 401 71 78 107 59 64 140 162 128 158 73 89 221 359 65 111 12831 1189.7200000000 176 12831 49 37 1189.1500000000 1190.2600000000 1.1100000000 89 4512 1.0000000000 1 1 1189.7200000000 100.0000000000 37 100 74.1351351351 False False 55 68 62 78 116 130 60 79 106 78 53 65 75 58 62 82 82 62 61 84 71 74 81 73 64 68 80 89 62 75 66 64 69 67 84 63 77 12832 1204.4100000000 176 12832 59 53 1203.8200000000 1204.9000000000 1.0800000000 95 9406 1.0000000000 1 1 1204.4100000000 100.0000000000 53 100 109.2452830188 False False 107 111 82 154 86 83 86 120 97 107 92 114 120 112 120 132 81 120 131 140 100 100 98 87 161 139 129 113 115 96 151 120 142 117 89 122 93 113 96 115 119 104 105 135 82 111 66 71 100 89 96 134 87 12833 1211.3500000000 176 12833 41 34 1210.5500000000 1211.8400000000 1.2900000000 96 8060 1.0000000000 1 1 1211.3500000000 100.0000000000 34 100 70.8823529411 False False 73 52 61 67 73 87 56 61 69 70 61 57 99 62 79 62 80 76 111 71 55 66 63 76 91 58 61 77 65 65 88 68 90 60 12834 1240.7700000000 176 12834 63 55 1240.2700000000 1241.2900000000 1.0200000000 110 12071 1.0000000000 1 1 1240.7700000000 100.0000000000 55 100 128.9818181818 False False 108 138 111 138 135 139 109 93 131 147 134 130 96 138 171 150 149 153 146 114 145 116 81 164 146 158 147 145 142 120 118 148 103 116 126 108 145 110 124 163 116 141 121 145 135 113 88 136 93 137 131 138 102 134 109 12835 1253.0400000000 176 12835 51 47 1252.2200000000 1253.5500000000 1.3300000000 114 4372 35.0000000000 1 1 1253.0400000000 100.0000000000 47 100 149.0425531914 False False 124 90 221 133 142 81 205 128 90 184 178 134 128 95 138 167 218 160 210 67 227 142 162 211 160 171 259 145 102 197 122 69 209 159 220 164 176 60 213 60 95 125 102 212 154 78 118 587ce5aa-008a-469c-ab39-82cc4d0ca779 Ethanolamine Alcohol (Amino) M000096 101 no C2H7NO InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 141-43-5 ChEBI:16000 C00189 ethanolamine 3771176a-f95b-494a-8172-e57260ac372c Ethanolamine (3TMS) A128002 101 C11H31NOSi3 5630-81-9 True False False 1 12836 1259.4000000000 176 12836 55 55 1259.0600000000 1259.6700000000 0.6100000000 118 3853 1.0000000000 5 18 1259.4500000000 1902.4594481746 55 100 14608.1818181818 False False 13385 15289 11648 16373 14183 12712 11830 13009 14503 14625 13202 17749 13055 12194 15036 14274 12544 15849 20684 12985 15261 13691 13559 14246 15668 19910 13892 15731 14088 14406 11891 16072 14360 16899 14394 14034 13563 16813 16479 16035 14630 16484 14391 17036 15807 12453 14762 12567 12784 11995 13457 14003 15319 19049 12592 12837 1290.0000000000 176 12837 58 49 1289.3700000000 1290.6200000000 1.2500000000 128 3949 0.4000000000 1 5 1290.0000000000 135.1994963302 49 100 129.8367346938 False False 133 251 117 164 126 104 94 57 139 105 101 137 166 99 118 147 117 138 191 180 170 85 185 143 154 110 130 135 193 146 105 128 96 80 149 115 156 133 124 133 198 90 93 83 81 99 138 125 101 12838 1296.3400000000 176 12838 39 34 1295.5700000000 1297.1200000000 1.5500000000 130 2009 4.0000000000 1 1 1296.3400000000 100.0000000000 34 100 475.7647058823 False False 176 384 1833 87 104 336 967 139 97 194 51 1905 2874 258 428 110 646 181 174 90 616 221 189 342 659 176 78 201 150 1129 948 171 116 146 b72ba06c-60e9-4a83-a24a-a2d7f465bb65 Glycine Acid (Amino) M000031 101 no C2H5NO2 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) 56-40-6 ChEBI:15428 C00037 glycine 4ca0f2ad-18d5-4044-8350-504ffe609b2c Glycine (3TMS) A133001 101 C11H29NO2Si3 5630-82-0 True False False 1 12839 1301.9400000000 176 12839 51 51 1301.5100000000 1302.5700000000 1.0600000000 132 4404 0.7333333333 6 15 1302.0300000000 706.6474983593 51 100 2451.4509803921 False False 1759 3790 3475 1858 1860 1926 4074 2325 1739 1024 2183 97 1360 2654 1589 1737 5169 451 2427 1874 3309 3918 1472 2063 1394 3016 2265 3605 1248 2459 1358 2007 2396 1981 1774 1828 1849 2502 1838 3784 1686 2305 1029 60 2655 3665 14979 1947 1743 1307 4211 12840 1309.3000000000 176 12840 13 8 1308.6800000000 1309.7600000000 1.0800000000 136 8654 1.0000000000 1 1 1309.3000000000 100.0000000000 8 100 69.6250000000 False False 75 90 80 71 65 58 58 60 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 12841 1319.2000000000 176 12841 48 48 1318.6400000000 1319.5700000000 0.9300000000 140 3075 0.9473684210 46 57 1319.2300000000 289.1883584063 48 100 550.5625000000 False False 169 318 143 613 433 496 723 428 546 580 510 585 678 458 696 710 199 618 606 707 752 589 534 789 585 527 518 817 536 346 562 166 818 301 719 666 721 474 750 577 591 663 530 270 431 690 740 549 12842 1349.9700000000 176 12842 48 44 1349.4300000000 1350.3500000000 0.9200000000 154 4227 1.0000000000 2 9 1350.0000000000 590.2957348259 44 100 256.5681818181 False False 127 234 396 104 108 385 537 187 158 409 194 988 86 61 984 140 164 209 428 171 130 251 163 340 151 149 80 136 380 202 251 128 105 194 106 309 62 126 705 650 132 194 143 132 12843 1375.2800000000 176 12843 19 16 1374.7800000000 1375.8300000000 1.0500000000 163 4120 0.1250000000 12 24 1375.2600000000 180.7254976311 16 100 115.8125000000 False False 130 86 131 92 67 187 203 58 73 57 123 114 120 76 207 129 12844 1398.8200000000 176 12844 64 50 1398.0100000000 1399.3000000000 1.2900000000 177 13528 1.0000000000 1 1 1398.8200000000 100.0000000000 50 100 150.4400000000 False False 86 289 73 139 130 91 194 165 104 184 206 130 126 191 108 147 181 209 201 110 84 178 93 158 156 178 70 142 172 122 117 247 171 77 180 117 69 180 79 109 142 254 157 249 230 186 236 64 66 175 3dd5cd2f-352d-4acf-accc-b5b6d7bac5c9 NA A143002 101 True False False 1 12845 1408.8000000000 176 12845 56 55 1408.3000000000 1409.1000000000 0.8000000000 181 3557 0.8571428571 7 7 1408.8600000000 100.0000000000 55 100 271.4363636363 False False 291 285 328 263 283 304 312 238 291 214 280 174 253 294 279 291 319 232 134 315 305 273 304 275 326 196 261 266 301 243 325 285 258 209 299 229 285 343 271 240 296 265 297 141 301 289 210 313 294 333 247 307 313 167 282 f6a88d9f-29ce-44c8-a1c8-4ee014fd4701 NA A143003 101 True False False 1 12846 1418.4100000000 176 12846 55 55 1418.0800000000 1418.7500000000 0.6700000000 187 1827 1.0000000000 9 11 1418.4500000000 194.7516407850 55 100 523.2181818181 False False 550 628 573 532 508 626 643 477 523 386 554 295 430 597 593 520 667 432 252 619 637 533 531 573 644 338 526 493 584 512 599 500 568 427 603 585 580 664 509 430 548 527 628 242 513 496 359 549 632 629 578 497 576 255 507 12847 1422.6800000000 176 12847 31 25 1421.7700000000 1423.1800000000 1.4100000000 189 9915 1.0000000000 1 1 1422.6800000000 100.0000000000 25 100 92.7200000000 False False 100 70 80 80 91 109 87 137 75 68 126 69 65 136 82 86 61 123 74 138 95 96 53 128 89 12848 1428.3500000000 176 12848 55 55 1428.1200000000 1428.5900000000 0.4700000000 192 5734 0.8888888888 7 9 1428.4000000000 131.0034639915 55 100 611.0545454545 False False 642 684 652 639 649 676 697 559 684 435 655 405 565 585 617 601 788 572 370 683 692 639 656 697 728 512 629 582 675 611 577 590 576 524 630 650 642 841 629 557 671 575 715 356 640 546 417 639 745 639 650 564 640 401 615 12849 1442.0400000000 176 12849 60 47 1441.3600000000 1442.5800000000 1.2200000000 196 12107 1.0000000000 1 1 1442.0400000000 100.0000000000 47 100 77.2765957446 False False 87 74 67 77 74 76 73 77 72 57 56 87 79 76 108 67 82 103 91 86 58 89 79 67 93 76 78 93 73 60 124 60 80 80 77 74 69 70 66 86 81 89 87 63 74 62 55 4ecce1ef-4ac5-444e-8499-e543f3f8a305 NA A147001 101 True False False 1 12850 1451.9500000000 176 12850 56 55 1451.6700000000 1452.3800000000 0.7100000000 201 5796 1.0000000000 6 7 1452.0500000000 114.8481051515 55 100 270.7636363636 False False 277 298 300 316 241 302 285 239 282 253 275 231 255 307 300 284 302 272 180 335 290 275 271 284 286 237 289 262 302 244 260 284 267 267 248 253 335 288 274 240 281 290 321 174 276 281 210 270 272 284 271 273 286 173 240 e1c96184-edca-44c4-bb80-68492e5bf368 NA145015 A145015 101 True False False 1 12851 1455.4300000000 176 12851 55 55 1455.2000000000 1455.7500000000 0.5500000000 202 4792 1.0000000000 14 24 1455.4000000000 239.7663190682 55 100 628.6181818181 False False 681 763 763 642 639 760 786 508 706 417 694 274 530 711 682 671 833 532 226 800 759 736 719 729 813 343 751 602 765 590 722 640 700 446 687 661 793 738 545 465 688 575 743 210 642 565 259 640 732 822 719 663 689 218 587 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 12852 1462.9200000000 176 12852 48 48 1462.5300000000 1463.4700000000 0.9400000000 206 1008 0.8933333333 68 75 1462.9400000000 166.3716543874 48 100 461.9166666666 False False 245 617 458 450 549 512 490 533 398 591 569 381 440 394 452 767 329 515 586 819 477 854 460 389 356 698 476 373 387 366 413 235 369 312 366 443 407 392 472 690 344 454 493 227 557 368 313 386 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 12853 1475.6900000000 176 12853 50 49 1475.4000000000 1476.3900000000 0.9900000000 211 619 0.8965517241 36 87 1475.7400000000 919.9699314646 49 100 4247.3469387755 False False 1368 2848 2199 3139 3438 3375 2044 2037 3859 13514 2718 93 2305 2705 5229 14418 3276 1732 2729 1825 2685 15137 2474 6220 4033 2352 2422 5170 2327 3066 975 3339 804 12218 5213 3578 2227 3338 1670 12790 2772 8923 2741 3105 1702 2826 4559 11570 3033 12854 1508.0700000000 176 12854 22 21 1507.3100000000 1508.3600000000 1.0500000000 226 3628 5.0000000000 1 1 1508.0700000000 100.0000000000 21 100 135.4761904761 False False 122 101 100 107 81 180 207 97 65 100 91 491 112 100 86 60 64 128 239 192 122 12855 1514.8400000000 176 12855 42 42 1514.4900000000 1515.3400000000 0.8500000000 229 9244 1.0000000000 1 1 1514.8400000000 100.0000000000 42 100 280.9285714285 False False 81 150 443 247 188 415 478 210 216 294 184 661 168 680 272 78 205 353 65 222 315 351 252 179 184 119 418 258 565 285 66 267 277 260 130 166 652 528 81 126 484 226 12856 1523.9400000000 176 12856 47 47 1523.6200000000 1524.4200000000 0.8000000000 232 12603 1.0000000000 1 1 1523.9400000000 100.0000000000 47 100 609.2127659574 False False 853 2110 179 295 91 104 256 168 348 179 531 542 118 134 274 3388 3727 220 2134 251 259 191 2515 219 172 311 3191 260 1102 164 323 414 229 207 198 244 71 261 161 294 281 178 687 92 301 89 317 12857 1527.7000000000 176 12857 48 48 1527.2800000000 1528.1200000000 0.8400000000 234 4164 1.2500000000 2 4 1527.7400000000 998.3364666430 48 100 1881.5625000000 False False 769 1304 536 2991 2499 1709 756 1688 2533 3688 1589 1637 268 3265 4632 473 393 699 1600 613 3425 2171 2989 1372 2026 1042 2874 726 3150 627 2168 536 836 3046 3535 1564 2810 1269 4000 2550 1737 789 684 810 1903 2373 4150 1511 12858 1543.2000000000 176 12858 22 20 1542.7600000000 1544.0200000000 1.2600000000 244 7885 1.0000000000 1 3 1543.1000000000 110.7904147655 20 100 69.6000000000 False False 68 60 86 58 69 60 58 51 113 64 64 67 59 55 62 126 74 75 57 66 12859 1562.6700000000 176 12859 10 10 1562.2800000000 1563.0500000000 0.7700000000 253 14059 1.0000000000 1 1 1562.6700000000 100.0000000000 10 100 61.5000000000 False False 54 76 67 61 64 59 55 53 60 66 12860 1570.4400000000 176 12860 48 48 1570.0500000000 1570.8900000000 0.8400000000 256 88 22.0000000000 1 1 1570.4400000000 100.0000000000 48 100 322.5208333333 False False 130 263 217 238 185 277 315 397 203 300 249 261 431 286 373 649 186 759 546 382 359 602 248 306 357 410 274 787 319 259 275 206 281 243 265 339 298 323 296 448 228 279 273 103 260 287 276 233 12861 1574.0500000000 176 12861 48 46 1573.6300000000 1574.3600000000 0.7300000000 257 5459 1.0000000000 1 1 1574.0500000000 100.0000000000 46 100 183.7608695652 False False 191 348 168 208 210 206 200 194 176 140 205 163 170 194 148 221 194 64 182 140 157 158 212 168 205 162 156 209 228 235 194 212 191 178 169 131 135 209 131 245 220 168 161 203 113 181 12862 1583.5600000000 176 12862 19 13 1582.9600000000 1584.4300000000 1.4700000000 262 9842 1.0000000000 1 1 1583.5600000000 100.0000000000 13 100 77.3846153846 False False 59 79 60 65 83 108 58 60 103 69 80 89 93 12863 1606.7800000000 176 12863 65 49 1605.7900000000 1608.0600000000 2.2700000000 273 8583 1.0000000000 1 1 1606.7800000000 100.0000000000 49 100 117.1428571428 False False 110 214 147 84 104 90 153 137 72 100 69 155 72 114 141 73 174 66 90 152 93 147 145 138 149 120 110 164 113 63 91 139 123 116 158 96 147 146 124 73 118 130 84 60 98 126 144 141 67 12864 1612.3500000000 176 12864 46 44 1611.6700000000 1612.6900000000 1.0200000000 276 345 0.2592592592 5 27 1612.3000000000 331.9015311392 44 100 152.0227272727 False False 85 160 137 176 202 164 121 111 170 133 302 111 118 329 91 58 65 196 237 69 140 167 97 159 163 84 67 178 429 166 101 124 117 137 86 88 185 260 257 52 117 239 116 125 12865 1665.0000000000 176 12865 48 46 1664.5600000000 1665.4500000000 0.8900000000 296 2422 5.7500000000 8 8 1665.0200000000 100.0000000000 46 100 263.5434782608 False False 94 135 512 285 211 350 201 194 193 255 264 222 369 249 331 404 100 169 127 255 351 168 420 444 209 219 413 115 117 446 95 510 361 242 245 291 251 224 179 231 391 274 217 373 307 110 12866 1698.6500000000 176 12866 20 17 1698.1000000000 1699.2100000000 1.1100000000 315 14539 1.0000000000 1 1 1698.6500000000 100.0000000000 17 100 69.0000000000 False False 76 53 66 68 59 70 68 65 71 101 68 54 95 61 58 73 67 12867 1707.7200000000 176 12867 53 53 1707.4500000000 1708.1400000000 0.6900000000 319 3487 24.0000000000 2 2 1707.7400000000 100.0000000000 53 100 324.2452830188 False False 335 407 271 357 284 300 337 218 366 226 246 354 152 372 372 327 361 367 394 270 326 329 305 193 379 360 368 332 282 332 324 362 301 293 326 359 363 325 337 336 338 337 341 348 234 310 368 382 338 331 370 340 300 12868 1720.5500000000 176 12868 11 10 1720.0200000000 1721.0000000000 0.9800000000 324 6808 1.0000000000 1 1 1720.5500000000 100.0000000000 10 100 71.1000000000 False False 61 62 73 74 95 73 69 81 59 64 12869 1733.7700000000 176 12869 56 48 1733.2800000000 1734.2100000000 0.9300000000 330 811 1.0000000000 1 1 1733.7700000000 100.0000000000 48 100 169.1875000000 False False 185 389 85 188 173 156 176 113 165 188 128 84 178 302 133 215 254 140 148 166 190 102 244 145 157 142 204 133 134 102 109 209 236 194 205 148 113 105 162 191 141 185 250 145 95 197 160 157 12870 1745.4100000000 176 12870 58 43 1744.7100000000 1746.0500000000 1.3400000000 333 2242 1.0000000000 2 3 1745.4200000000 175.5342505825 43 100 99.6046511627 False False 73 95 69 62 110 94 128 94 107 139 103 86 74 85 91 107 104 202 66 86 163 129 86 109 159 94 100 128 77 140 85 89 87 94 65 96 72 65 103 87 112 86 82 12871 1789.5900000000 176 12871 51 46 1789.0400000000 1790.0700000000 1.0300000000 345 2701 1.3333333333 3 3 1789.5900000000 100.0000000000 46 100 191.0869565217 False False 51 120 201 175 212 169 190 182 205 188 211 234 229 234 221 174 193 124 269 219 230 171 214 194 188 196 235 71 211 86 296 177 201 133 237 173 263 211 226 163 188 74 172 270 212 197 12872 1802.6200000000 176 12872 46 46 1802.0200000000 1803.3600000000 1.3400000000 347 11853 1.0000000000 1 1 1802.6200000000 100.0000000000 46 100 523.9782608695 False False 487 316 578 591 405 395 721 914 525 418 298 579 1041 338 1380 281 263 394 1061 440 634 748 320 336 739 360 431 304 307 459 964 559 383 298 480 285 878 313 472 281 316 493 485 699 749 385 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 12873 1811.6100000000 176 12873 48 48 1811.3400000000 1812.5200000000 1.1800000000 348 162 0.9237288135 103 118 1811.6000000000 184.8424736578 48 100 1456.5833333333 False False 1412 1317 1402 1406 1401 1272 1325 1392 1706 1903 1348 1293 1381 1323 2262 1393 1387 1409 1336 1424 2035 1304 1608 1397 1335 1279 1434 1342 1203 1353 1324 1414 1875 1319 1521 1364 1498 1401 1781 1396 1569 1348 1364 1416 1347 1768 1614 1215 12874 1815.7200000000 176 12874 30 30 1814.9100000000 1816.8200000000 1.9100000000 348 230 1.8000000000 5 5 1815.6600000000 100.0000000000 30 100 1001.2666666666 False False 1102 294 1134 1003 645 1146 1057 1111 530 1261 823 1096 1348 969 935 1136 1091 1041 1049 1337 136 1192 1142 1089 1177 1175 915 1079 1152 873 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 12875 1839.8500000000 176 12875 48 48 1839.3300000000 1840.4300000000 1.1000000000 358 1898 0.7540983606 24 61 1839.8300000000 640.4148439344 48 100 2195.6458333333 False False 1711 3542 2071 1711 2506 2825 2209 2187 877 1889 3338 2373 2916 2532 1768 2700 2269 2416 2210 1886 1744 2764 2747 4228 1921 2110 2275 2646 1891 2118 2117 1358 1515 1832 2120 2690 2674 1672 1125 2445 1237 2033 2930 524 2516 2865 1349 2009 12876 1848.4500000000 176 12876 60 47 1847.8600000000 1849.2600000000 1.4000000000 362 2159 5.5000000000 1 2 1848.4500000000 101.5089385891 47 100 191.1914893617 False False 288 648 305 110 130 134 66 173 92 258 96 70 191 203 185 159 1054 265 80 132 270 133 144 178 118 116 155 217 268 113 237 280 80 121 146 115 90 188 130 157 152 103 221 145 134 184 152 12877 1857.6400000000 176 12877 26 24 1857.1000000000 1858.2800000000 1.1800000000 365 2287 1.0000000000 2 2 1857.7600000000 136.6449127398 24 100 134.9583333333 False False 95 333 129 65 148 75 93 67 669 117 72 183 59 93 111 107 167 68 107 127 82 129 75 68 12878 1866.2200000000 176 12878 50 47 1865.5200000000 1866.7500000000 1.2300000000 370 3833 1.0000000000 3 4 1866.2000000000 100.0000000000 47 100 239.9361702127 False False 188 327 294 146 211 350 245 250 108 267 337 155 280 258 363 213 305 314 192 259 295 314 246 493 166 202 250 254 142 201 232 57 290 240 200 247 287 218 157 226 147 198 215 269 353 223 93 12879 1874.6100000000 176 12879 61 46 1873.6700000000 1875.1500000000 1.4800000000 372 739 4.0000000000 1 1 1874.6100000000 100.0000000000 46 100 132.8913043478 False False 186 402 185 74 56 89 68 119 105 85 67 114 107 99 132 576 352 81 94 163 83 108 172 81 125 287 59 191 92 161 120 87 93 84 93 87 115 105 70 106 63 192 96 94 108 87 12880 1907.8000000000 176 12880 58 42 1906.9500000000 1908.6400000000 1.6900000000 385 11185 1.0000000000 1 1 1907.8000000000 100.0000000000 42 100 125.0476190476 False False 254 516 343 84 62 71 93 76 75 92 103 115 66 127 607 71 94 108 72 71 62 88 107 93 64 129 88 329 68 90 99 65 61 97 74 87 76 71 196 56 85 67 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 12881 1916.3400000000 176 12881 13 12 1915.8300000000 1916.6300000000 0.8000000000 387 2723 0.2093023255 74 86 1916.2800000000 213.0635915193 12 100 150.7500000000 False False 290 139 95 53 239 91 66 86 235 241 73 201 12882 1930.2200000000 176 12882 10 10 1929.7100000000 1930.7800000000 1.0700000000 391 13307 1.0000000000 1 1 1930.2200000000 100.0000000000 10 100 64.6000000000 False False 65 85 55 53 72 55 62 57 74 68 12883 1939.9500000000 176 12883 48 47 1939.3200000000 1940.5100000000 1.1900000000 397 1383 20.0000000000 3 5 1939.9300000000 119.0780913145 47 100 797.3617021276 False False 1004 1208 724 597 775 798 1053 1083 350 207 829 709 1033 567 1261 794 1320 1338 1696 200 1349 423 935 1021 1185 503 1407 570 903 578 907 208 538 597 1085 562 1115 151 1275 141 732 823 794 910 445 145 628 12884 1943.9200000000 176 12884 28 25 1943.4500000000 1944.6300000000 1.1800000000 398 123 1.0000000000 1 1 1943.9200000000 100.0000000000 25 100 138.4800000000 False False 90 66 54 99 257 82 103 73 140 120 87 322 197 128 120 116 301 104 86 267 167 67 149 200 67 12885 1977.0200000000 176 12885 34 24 1976.4300000000 1977.7900000000 1.3600000000 407 9045 1.0000000000 1 1 1977.0200000000 100.0000000000 24 100 74.0416666666 False False 100 71 69 71 85 57 76 79 69 92 81 75 71 88 81 59 62 81 69 80 65 68 63 65 12886 1985.5900000000 176 12886 7 7 1985.3700000000 1985.9800000000 0.6100000000 411 7744 1.0000000000 1 1 1985.5900000000 100.0000000000 7 100 64.4285714285 False False 88 61 57 64 55 68 58 12887 1997.2000000000 176 12887 48 48 1996.5700000000 1998.0200000000 1.4500000000 413 474 32.5000000000 2 2 1997.3600000000 100.0000000000 48 100 567.4375000000 False False 848 1813 1199 423 467 474 619 718 222 438 680 477 498 378 498 621 967 562 559 276 501 906 534 694 412 552 465 764 558 581 460 560 487 348 349 460 466 458 518 687 259 473 551 728 533 459 402 335 12888 2070.6500000000 176 12888 59 47 2069.9800000000 2071.5400000000 1.5600000000 438 10623 1.0000000000 1 1 2070.6500000000 100.0000000000 47 100 109.8297872340 False False 103 182 111 136 113 131 129 72 97 107 115 102 85 92 156 141 142 122 112 79 149 117 129 129 108 101 107 131 113 97 127 71 70 97 102 95 110 63 121 68 123 141 111 95 91 76 93 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 12889 2078.5000000000 176 12889 48 48 2077.8700000000 2078.9800000000 1.1100000000 441 3994 0.8066298342 124 181 2078.5000000000 350.2005530542 48 100 1318.4791666666 False False 735 1537 751 1268 1380 1331 1609 1377 1217 1166 1303 1421 1586 1525 1028 1981 698 1771 1751 1776 985 1778 1192 1533 1679 1656 1260 1743 1220 945 1300 738 957 1108 1369 1612 1580 1481 1031 1967 784 1405 1338 738 1215 1225 774 1463 565ff3af-8afa-4ee9-9fc4-6b119784a5bb Uric acid Purine M000699 101 C5H4N4O3 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 69-93-2 ChEBI:17775 C00366 urate 18c9bf1b-a685-4b88-bab4-8661b23bf501 Uric acid (4TMS) A211006 101 C17H36N4O3Si4 True False False 1 12890 2089.6400000000 176 12890 19 16 2088.9500000000 2090.2700000000 1.3200000000 445 859 0.0952380952 44 63 2089.1400000000 175.8331590098 16 100 85.6875000000 False False 103 210 80 77 66 59 82 99 129 87 58 68 57 79 58 59 12891 2096.6200000000 176 12891 45 34 2095.6500000000 2097.4100000000 1.7600000000 446 5402 1.0000000000 1 1 2096.6200000000 100.0000000000 34 100 78.2352941176 False False 116 107 83 69 70 69 103 72 69 70 72 83 80 85 68 93 109 62 72 92 82 68 64 87 59 67 66 76 71 58 111 56 83 68 12892 2130.2600000000 176 12892 22 21 2129.7700000000 2130.8600000000 1.0900000000 456 9653 1.0000000000 1 1 2130.2600000000 100.0000000000 21 100 68.7142857142 False False 79 87 70 59 65 68 66 76 64 69 63 55 83 73 69 70 63 58 75 72 59 12893 2136.6500000000 176 12893 48 48 2136.1800000000 2137.1800000000 1.0000000000 457 1659 3.0000000000 1 1 2136.6500000000 100.0000000000 48 100 2220.9583333333 False False 2395 1548 1984 2328 2229 2363 1979 2491 2170 2076 2219 2549 2105 2456 2259 1908 2030 2487 2061 1998 2444 2241 2220 2077 2327 2306 1900 2202 2229 2294 2548 2373 2267 2328 2344 2281 2528 2172 2479 1865 1514 2409 2462 2077 2508 2027 2404 2145 12894 2200.0900000000 176 12894 36 27 2199.1900000000 2201.1600000000 1.9700000000 475 12733 1.0000000000 1 1 2200.0900000000 100.0000000000 27 100 66.5925925925 False False 57 59 71 69 73 61 83 60 70 68 69 62 61 72 61 71 66 66 71 58 74 59 64 53 82 82 56 12895 2243.4100000000 176 12895 49 48 2242.7100000000 2244.2600000000 1.5500000000 483 3342 68.0000000000 1 1 2243.4100000000 100.0000000000 48 100 357.0416666666 False False 346 613 458 305 341 312 388 449 282 424 388 274 310 310 418 489 507 357 476 392 401 578 366 340 251 403 382 314 301 321 293 288 308 359 309 344 265 338 404 380 218 206 306 254 349 403 326 292 12896 2278.0700000000 176 12896 49 49 2277.2300000000 2278.6600000000 1.4300000000 492 1500 3.0000000000 6 7 2278.0200000000 124.0831426642 49 100 1615.1020408163 False False 1612 1692 1677 1678 1525 1691 1542 1569 1590 1468 1698 1608 1942 1552 1610 2012 1827 1882 1712 1611 1588 1699 1711 1876 1601 1446 1755 1755 1912 1360 1823 1561 1583 1735 1785 1720 1935 1698 1388 1595 1197 68 1497 1606 1216 1698 1839 1528 1467 12897 2283.7800000000 176 12897 48 48 2283.0400000000 2284.4900000000 1.4500000000 493 13835 1.0000000000 1 1 2283.7800000000 100.0000000000 48 100 145.3125000000 False False 137 249 151 144 195 130 155 117 144 128 155 143 129 115 140 182 101 189 147 225 86 168 172 217 100 182 175 151 168 95 124 128 131 149 91 185 154 134 127 169 81 137 126 131 153 154 94 117 12898 2326.5400000000 176 12898 21 18 2326.1200000000 2327.1200000000 1.0000000000 505 12 0.5625000000 4 16 2326.5000000000 151.0160833235 18 100 121.0555555555 False False 68 83 103 183 111 75 251 135 118 149 56 84 159 119 89 181 71 144 12899 2352.0400000000 176 12899 43 36 2351.1600000000 2353.0600000000 1.9000000000 514 3645 0.3333333333 19 24 2352.0400000000 217.2913791393 36 100 107.1666666666 False False 170 323 263 86 68 67 88 86 120 77 85 70 80 216 91 72 80 80 95 103 133 90 93 89 66 125 148 53 69 104 89 58 87 86 137 111 12900 2547.9500000000 176 12900 15 14 2547.1400000000 2548.3700000000 1.2300000000 555 9096 1.0000000000 1 1 2547.9500000000 100.0000000000 14 100 62.5714285714 False False 64 60 63 62 59 59 66 61 67 62 59 52 57 85 12901 2616.6700000000 176 12901 47 47 2616.0500000000 2617.0900000000 1.0400000000 569 1130 12.8000000000 4 5 2616.7000000000 114.0642690434 47 100 1178.8297872340 False False 1126 1003 1100 1049 1157 1095 983 1037 1484 1541 1086 1300 1076 1292 1557 992 1088 1007 1007 1052 1362 1062 1384 994 989 994 1234 1069 1367 1034 1205 1075 1515 1439 1100 1033 1161 1066 1475 991 1024 1388 1063 1302 1354 1380 1313 12902 2619.4800000000 176 12902 15 12 2618.7100000000 2620.2300000000 1.5200000000 569 7428 1.0000000000 1 2 2618.8300000000 840.9942568220 12 100 971.5000000000 False False 386 1335 966 1343 636 1216 596 1169 1044 721 1148 1098 12903 2621.6300000000 176 12903 17 17 2621.3400000000 2622.4700000000 1.1300000000 569 10858 1.0000000000 1 1 2621.6300000000 100.0000000000 17 100 609.0000000000 False False 508 586 862 407 771 789 742 787 741 379 209 528 660 684 646 642 412 12904 2697.4000000000 176 12904 35 28 2696.4300000000 2698.5600000000 2.1300000000 593 14543 1.0000000000 1 1 2697.4000000000 100.0000000000 28 100 86.1071428571 False False 55 57 139 85 87 81 96 132 80 69 133 95 68 80 82 103 74 77 81 78 77 122 67 72 103 71 87 60 12905 2798.9300000000 176 12905 67 53 2797.4300000000 2800.1100000000 2.6800000000 617 13203 1.0000000000 1 1 2798.9300000000 100.0000000000 53 100 208.6981132075 False False 201 145 182 247 177 251 160 321 253 168 190 75 280 69 258 326 141 386 108 125 245 230 183 315 252 266 174 241 222 106 222 234 104 117 290 256 280 176 100 194 222 320 201 198 245 226 168 225 58 332 258 196 142 12906 961.6400000000 177 12906 56 55 961.2900000000 961.9500000000 0.6600000000 4 5637 1.0000000000 1 1 961.6400000000 100.0000000000 55 100 306.1636363636 False False 328 334 195 359 350 306 241 329 317 372 381 372 306 321 275 288 211 382 386 159 417 268 248 373 307 320 310 307 299 344 284 309 348 362 348 320 292 221 277 355 321 279 352 360 330 315 314 218 171 170 376 276 291 293 252 12907 969.1000000000 177 12907 44 44 968.7600000000 969.5500000000 0.7900000000 8 3261 0.5000000000 5 8 969.1000000000 103.9896847131 44 100 91.0681818181 False False 59 75 102 170 94 126 59 89 118 97 104 94 75 86 170 76 78 73 83 75 64 105 85 100 92 77 58 97 69 70 116 82 84 105 92 90 70 144 99 54 108 69 102 72 12908 971.5200000000 177 12908 12 12 971.3400000000 971.6900000000 0.3500000000 8 1979 1.0000000000 2 3 971.5100000000 100.0000000000 12 100 287.5833333333 False False 81 66 413 68 59 380 1420 65 387 169 107 236 12909 974.2800000000 177 12909 52 51 973.8500000000 975.6800000000 1.8300000000 9 3933 1.0000000000 2 2 974.3100000000 100.0000000000 51 100 170.5294117647 False False 203 203 86 202 194 83 99 113 178 199 130 221 135 174 174 166 214 210 236 209 211 228 119 157 177 179 243 175 126 186 207 213 186 128 89 81 205 228 205 171 213 219 209 109 93 103 149 221 192 152 94 12910 989.6000000000 177 12910 16 15 989.3100000000 990.1900000000 0.8800000000 11 11539 1.0000000000 1 1 989.6000000000 100.0000000000 15 100 75.5333333333 False False 64 84 94 69 90 75 54 75 84 58 70 63 73 111 69 12911 1014.4000000000 177 12911 54 53 1013.8200000000 1015.1100000000 1.2900000000 24 4422 2.0000000000 1 1 1014.4000000000 100.0000000000 53 100 157.5283018867 False False 129 217 67 203 177 72 146 175 97 55 182 265 205 130 232 159 116 259 121 267 82 85 172 158 168 188 91 223 142 164 126 290 203 90 177 105 84 237 142 142 82 220 250 60 267 196 121 151 230 79 126 60 164 12912 1030.4100000000 177 12912 55 55 1030.2100000000 1031.4100000000 1.2000000000 29 1782 0.8636363636 11 22 1030.4300000000 209.4401071647 55 100 561.4181818181 False False 677 732 263 902 574 248 401 887 320 236 475 710 826 734 933 868 508 624 319 365 1173 367 369 574 191 883 829 949 217 632 480 855 555 757 487 374 821 351 196 556 529 515 190 496 733 166 911 784 519 339 922 188 442 300 626 287eb351-ff9f-4a67-b4b9-d626406c9b13 Glycolic acid M000886 101 C2H4O3 InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5) 79-14-1 ChEBI:17497 C00160 glycolate 1e854a72-598b-45d4-ab19-e3914f2aee09 Glycolic acid (2TMS) A106002 101 C8H20O3Si2 33581-77-0 True False False 1 12913 1064.2500000000 177 12913 55 54 1062.9700000000 1065.6300000000 2.6600000000 40 4771 1.0000000000 1 3 1064.3000000000 241.3904927002 54 100 585.8703703703 False False 690 247 659 664 210 74 534 459 405 465 950 493 557 434 656 164 786 1167 345 429 679 584 705 594 1130 770 911 649 562 416 813 700 763 550 339 507 342 576 774 687 763 662 1068 708 373 784 515 63 224 696 589 532 957 264 12914 1085.1500000000 177 12914 38 32 1084.4500000000 1085.8000000000 1.3500000000 48 4343 1.0000000000 1 1 1085.1500000000 100.0000000000 32 100 89.0937500000 False False 84 137 65 60 109 88 71 73 71 129 94 139 75 84 55 92 80 83 94 55 105 131 164 60 120 59 90 66 80 69 78 91 12915 1104.2000000000 177 12915 12 10 1103.9500000000 1104.6400000000 0.6900000000 56 9087 1.0000000000 1 1 1104.2000000000 100.0000000000 10 100 131.3000000000 False False 252 74 205 156 111 68 75 63 243 66 12916 1112.3300000000 177 12916 11 8 1112.1300000000 1113.0100000000 0.8800000000 59 7708 1.0000000000 1 1 1112.3300000000 100.0000000000 8 100 69.5000000000 False False 53 71 72 76 65 55 57 107 12917 1130.8800000000 177 12917 8 8 1130.6600000000 1131.2700000000 0.6100000000 70 1878 0.7500000000 4 4 1131.0400000000 100.0000000000 8 100 126.2500000000 False False 59 146 130 117 111 83 216 148 12918 1132.8000000000 177 12918 50 49 1131.8400000000 1133.9700000000 2.1300000000 70 10922 1.0000000000 1 1 1132.8000000000 100.0000000000 49 100 718.8163265306 False False 444 660 729 622 790 459 644 873 1150 543 72 678 635 1056 1057 565 59 598 715 623 1091 1032 1007 1120 452 679 801 899 722 874 636 826 537 705 1206 864 466 805 577 679 964 584 531 581 694 718 893 757 550 645cbf67-e21b-4fec-bc91-9ee4f72ff2bb D114625 A114010 101 True False False 1 12919 1145.8000000000 177 12919 52 52 1145.4100000000 1146.2900000000 0.8800000000 72 4656 0.9629629629 17 27 1145.7600000000 207.7557884953 52 100 422.2115384615 False False 314 525 356 535 478 432 414 63 433 198 572 477 105 465 415 526 563 491 118 297 516 564 322 523 498 552 402 552 528 543 474 487 289 461 327 477 448 504 385 435 463 583 528 73 471 385 339 242 453 476 464 414 12920 1185.6600000000 177 12920 57 55 1184.7700000000 1186.7100000000 1.9400000000 88 13284 1.0000000000 1 1 1185.6600000000 100.0000000000 55 100 284.3636363636 False False 336 486 175 448 326 222 218 142 288 160 190 331 125 320 262 299 265 346 305 330 308 300 274 347 204 327 422 373 237 290 249 318 347 317 310 279 359 242 251 360 255 335 241 283 395 147 249 172 235 225 363 307 274 290 181 12921 1204.9500000000 177 12921 57 52 1204.3700000000 1205.6100000000 1.2400000000 95 5230 4.0000000000 1 1 1204.9500000000 100.0000000000 52 100 147.6153846153 False False 204 187 67 224 103 75 124 202 81 69 86 174 140 174 243 226 217 137 101 149 265 124 118 121 260 244 255 78 104 110 226 181 192 126 94 190 105 135 137 136 73 109 184 73 89 134 167 124 257 106 79 97 12922 1253.0900000000 177 12922 48 46 1252.5000000000 1253.6400000000 1.1400000000 114 4359 24.0000000000 2 2 1253.1200000000 100.0000000000 46 100 243.5652173913 False False 184 147 326 256 211 200 353 169 111 313 293 192 208 160 217 267 347 284 371 93 387 219 279 316 280 239 400 212 164 339 200 324 252 354 302 275 85 361 64 170 197 159 349 272 127 176 12923 1259.5600000000 177 12923 55 55 1259.0600000000 1259.9400000000 0.8800000000 118 7112 0.8000000000 2 5 1259.6000000000 541.5147248906 55 100 2007.5636363636 False False 1752 1881 2793 2022 1799 2023 2199 1558 1950 1792 2300 1936 1604 1964 1677 1906 2112 1836 2299 2096 1830 1937 2032 1743 3055 2215 1892 2233 2111 1947 1958 1898 2029 1942 1705 2158 2662 2327 2299 1872 1853 2141 2192 1834 1964 1573 1831 1545 2061 2139 1816 2114 1923 2158 1928 12924 1262.6900000000 177 12924 16 15 1262.4100000000 1263.0200000000 0.6100000000 118 12353 1.0000000000 1 1 1262.6900000000 100.0000000000 15 100 281.6666666666 False False 181 456 92 865 76 312 100 83 80 187 281 214 498 162 638 12925 1285.0800000000 177 12925 38 32 1284.3600000000 1285.8200000000 1.4600000000 127 11016 1.0000000000 1 1 1285.0800000000 100.0000000000 32 100 90.0625000000 False False 81 104 89 88 102 69 68 114 127 65 61 129 98 84 68 106 58 84 73 83 67 137 83 92 65 95 75 123 104 138 87 65 12926 1289.8800000000 177 12926 56 47 1289.1500000000 1290.6200000000 1.4700000000 128 5697 1.0000000000 3 3 1289.9700000000 101.0876156490 47 100 89.3829787234 False False 72 146 74 105 75 70 78 53 89 64 65 87 123 91 88 65 87 128 109 102 62 118 120 89 72 85 98 132 89 77 94 73 62 119 114 89 98 74 88 156 54 67 61 81 109 87 62 12927 1296.3900000000 177 12927 33 26 1295.8900000000 1296.9700000000 1.0800000000 130 2015 1.3333333333 3 3 1296.3900000000 100.0000000000 26 100 297.5384615384 False False 68 195 810 162 471 86 108 1033 1478 105 209 70 294 116 84 314 112 87 180 338 56 129 79 602 435 115 12928 1301.9400000000 177 12928 49 49 1301.3800000000 1302.5000000000 1.1200000000 132 4409 9.0000000000 1 1 1301.9400000000 100.0000000000 49 100 604.5918367346 False False 437 876 761 425 447 442 949 527 431 270 570 396 580 409 365 1214 144 548 473 808 924 405 553 317 712 543 774 302 670 343 480 581 487 394 440 494 621 449 854 324 604 225 576 820 3368 490 432 341 1030 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 12929 1319.2300000000 177 12929 48 48 1318.9500000000 1319.7200000000 0.7700000000 140 3075 0.9473684210 30 57 1319.2300000000 790.4497900447 48 100 1507.4791666666 False False 435 823 429 1724 1133 1339 1977 1383 1520 1453 1484 1417 1886 1269 1862 2020 557 1673 1533 1869 2096 1583 1535 2273 1577 1342 1494 2241 1474 877 1589 407 2274 836 1839 1798 1961 1290 2126 1595 1600 1895 1379 738 1237 1909 2065 1543 12930 1350.0000000000 177 12930 48 40 1349.5700000000 1350.4000000000 0.8300000000 154 4234 3.0000000000 1 1 1350.0000000000 100.0000000000 40 100 199.5000000000 False False 117 147 335 82 293 370 174 121 262 158 634 58 584 122 173 159 373 113 92 208 132 246 133 123 128 268 123 207 119 52 105 91 231 120 431 428 90 157 120 101 12931 1374.4700000000 177 12931 44 31 1373.1800000000 1375.3100000000 2.1300000000 163 4120 0.1250000000 13 24 1375.2600000000 239.7625411441 31 100 107.5806451612 False False 67 177 61 62 100 187 81 55 120 77 285 69 270 73 90 86 59 72 78 80 57 129 64 135 55 65 96 60 254 179 92 f172da52-dc56-437b-a5e1-871d6803822c NA A141006 101 True False False 1 12932 1390.2500000000 177 12932 48 48 1390.0000000000 1390.5000000000 0.5000000000 171 4958 0.9655172413 12 29 1390.2400000000 321.3006611049 48 100 1154.0000000000 False False 810 1581 1198 834 1054 904 889 825 1449 1903 883 948 712 1404 2181 1050 1251 1076 795 1958 2009 1786 1419 801 997 980 1466 818 1174 785 753 686 1387 1387 1106 752 1139 817 1755 1392 1228 819 870 828 1031 1101 1497 904 12933 1400.9500000000 177 12933 13 13 1400.4200000000 1401.3800000000 0.9600000000 178 10631 1.0000000000 2 2 1400.8800000000 100.0000000000 13 100 123.0769230769 False False 152 209 140 54 317 63 66 57 94 167 65 70 146 6d51580a-d60a-41ea-97d9-9466692782c4 D140626 A140018 101 True False False 1 12934 1405.7900000000 177 12934 48 48 1405.4000000000 1406.0400000000 0.6400000000 180 4928 0.8928571428 13 28 1405.7800000000 443.0569119465 48 100 926.5208333333 False False 597 1168 722 776 965 896 1198 1217 645 616 1205 1075 1187 671 464 1484 967 1461 1448 1003 623 1693 812 991 1062 1195 744 1539 940 1041 695 732 464 535 765 1073 820 979 532 1381 551 893 1165 426 1030 698 450 879 011c13a9-2e87-47ba-8bfc-b4b403574ae9 D141181 A141013 101 True False False 1 12935 1411.1400000000 177 12935 48 48 1410.8300000000 1411.3700000000 0.5400000000 182 2886 0.9259259259 12 27 1411.1000000000 528.5319563595 48 100 1446.6250000000 False False 763 1418 1804 981 1170 1490 1383 1084 1622 1953 1517 1493 1175 1566 2021 1648 1309 1464 1031 2804 1947 2356 1906 1157 1035 1636 1989 1238 1284 1030 1381 1055 1764 1724 1172 1131 1423 1206 1481 1472 1260 1322 1365 680 1368 1711 1291 1358 12936 1418.3800000000 177 12936 47 37 1417.6600000000 1419.1600000000 1.5000000000 187 6036 1.0000000000 1 1 1418.3800000000 100.0000000000 37 100 74.8918918918 False False 77 60 59 81 82 72 64 69 67 94 72 69 88 65 77 91 84 72 69 77 78 59 95 88 79 75 84 59 67 79 84 72 67 89 82 58 67 12937 1428.5500000000 177 12937 63 55 1428.0800000000 1429.0900000000 1.0100000000 192 10094 1.0000000000 1 1 1428.5500000000 100.0000000000 55 100 159.9818181818 False False 167 154 174 194 175 193 189 111 236 101 150 147 146 134 95 111 190 159 163 140 180 191 163 157 180 184 179 161 185 141 149 183 180 146 148 141 171 181 188 146 141 139 142 248 190 173 139 87 162 161 155 161 121 157 140 12938 1455.3600000000 177 12938 40 34 1454.9100000000 1455.9400000000 1.0300000000 202 8660 1.0000000000 1 1 1455.3600000000 100.0000000000 34 100 73.5882352941 False False 90 66 74 58 68 77 82 74 74 58 69 58 78 82 77 64 78 65 81 56 74 84 71 96 70 81 87 74 66 67 78 67 61 97 12939 1461.1400000000 177 12939 68 48 1460.7600000000 1462.9800000000 2.2200000000 206 6002 2.0000000000 1 1 1461.1400000000 100.0000000000 48 100 552.9375000000 False False 492 873 708 408 524 471 607 389 345 542 341 555 560 752 376 587 660 618 359 1106 451 736 646 417 514 686 742 426 519 577 546 565 713 670 471 361 490 463 312 684 649 660 569 312 403 700 235 751 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 12940 1475.7300000000 177 12940 52 50 1475.3500000000 1476.4300000000 1.0800000000 211 619 0.8965517241 20 87 1475.7400000000 1575.9975342473 50 100 7620.6000000000 False False 2482 5207 3997 5779 6665 6592 3599 3609 7477 23845 5231 91 4328 4861 9766 26594 5905 91 3215 4934 3272 5006 28333 4594 11075 7273 4206 4337 9615 4122 5619 1831 6261 1562 22454 9452 7055 4331 5997 3023 23015 4948 16302 4877 5775 3340 4988 8060 20464 5575 12941 1508.0400000000 177 12941 28 25 1507.2600000000 1508.4800000000 1.2200000000 226 3621 3.3333333333 2 3 1508.0400000000 106.7352457170 25 100 143.4800000000 False False 97 70 149 160 63 117 220 280 142 66 66 102 100 569 100 104 99 52 75 123 292 226 58 181 76 12942 1514.5500000000 177 12942 19 17 1513.8100000000 1515.5200000000 1.7100000000 229 12887 1.0000000000 1 1 1514.5500000000 100.0000000000 17 100 78.8235294117 False False 67 118 71 64 97 104 84 92 63 63 76 52 85 74 109 59 62 12943 1526.2400000000 177 12943 55 53 1525.6300000000 1526.6100000000 0.9800000000 234 1353 2.0000000000 1 2 1526.3600000000 110.8919508451 53 100 544.6981132075 False False 417 288 423 636 552 676 657 83 827 80 571 831 59 637 697 504 675 779 802 112 235 338 752 412 992 720 679 508 504 584 712 425 593 181 425 362 850 541 535 618 526 483 1174 753 96 618 557 538 447 577 575 671 582 eb7383e2-8025-4347-a7fa-758a2bed3e16 Threonic acid Acid (Hydroxy) M000078 101 L- C4H8O5 InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1 7306-96-9 ChEBI:15908 C01620 threonate 37ec4174-f358-4860-9d99-98104be33a70 Threonic acid (4TMS) A156001 101 C16H40O5Si4 38191-88-7 True False False 1 12944 1543.2200000000 177 12944 51 49 1543.0000000000 1543.4800000000 0.4800000000 244 4987 0.9743589743 24 39 1543.1900000000 244.3816034781 49 100 735.6530612244 False False 700 1155 762 641 764 734 676 930 74 664 967 660 774 556 767 1045 742 1147 734 627 705 1178 691 751 824 513 563 970 715 571 598 489 575 1010 686 603 538 550 597 1672 858 688 530 627 772 608 532 868 646 12945 1562.7800000000 177 12945 63 46 1561.9300000000 1563.6300000000 1.7000000000 253 9323 1.0000000000 1 1 1562.7800000000 100.0000000000 46 100 102.4565217391 False False 116 103 114 62 91 57 131 126 125 118 86 102 132 73 104 104 113 124 105 135 103 76 78 156 105 101 109 111 118 87 89 102 85 102 104 112 94 110 104 99 83 73 95 98 93 105 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 12946 1570.5100000000 177 12946 48 48 1570.2500000000 1570.8000000000 0.5500000000 256 57 0.8070175438 30 57 1570.4800000000 531.1894385506 48 100 1300.8333333333 False False 583 1287 902 997 860 1228 1386 1598 925 1128 1077 1130 1710 1153 1328 2531 811 2821 2099 1383 1378 2305 1063 1056 1511 1617 1012 2827 1352 1048 1118 849 1209 1036 1210 1485 1181 1255 1121 1690 886 1209 1273 561 1023 1159 1050 1019 12947 1606.7400000000 177 12947 61 54 1606.2300000000 1607.3500000000 1.1200000000 273 11232 1.0000000000 1 1 1606.7400000000 100.0000000000 54 100 174.1851851851 False False 239 133 239 247 130 197 154 72 193 194 95 152 90 208 86 149 237 124 301 119 104 243 183 101 210 219 225 237 204 136 219 181 136 114 249 231 202 224 105 181 251 181 132 103 174 130 188 126 73 147 220 257 231 130 12948 1612.3600000000 177 12948 44 42 1611.7800000000 1612.7700000000 0.9900000000 276 341 10.0000000000 1 1 1612.3600000000 100.0000000000 42 100 156.9761904761 False False 81 177 102 181 197 142 115 103 168 137 343 100 93 341 70 64 55 181 251 152 155 70 144 181 102 80 192 462 157 112 131 120 144 85 97 171 290 259 114 253 92 129 12949 1631.5600000000 177 12949 32 28 1631.1800000000 1632.3700000000 1.1900000000 284 13598 1.0000000000 1 1 1631.5600000000 100.0000000000 28 100 115.5000000000 False False 92 83 96 55 181 60 175 164 109 133 96 91 75 62 67 130 55 143 62 106 109 152 109 269 283 84 59 134 12950 1644.8800000000 177 12950 51 43 1644.4300000000 1645.6100000000 1.1800000000 289 842 4.0000000000 1 1 1644.8800000000 100.0000000000 43 100 155.9302325581 False False 169 239 122 76 197 149 246 108 74 186 126 156 68 228 241 225 204 313 69 132 77 189 136 240 78 194 100 189 203 162 63 55 82 153 95 234 157 218 143 175 252 113 69 12951 1653.2000000000 177 12951 47 36 1652.5900000000 1653.8600000000 1.2700000000 292 6101 1.0000000000 1 1 1653.2000000000 100.0000000000 36 100 100.3333333333 False False 62 89 117 70 70 90 76 101 118 69 109 105 99 135 71 107 81 90 85 89 64 80 51 93 73 75 67 72 65 87 104 625 101 76 66 80 12952 1665.1200000000 177 12952 48 40 1664.5300000000 1665.5600000000 1.0300000000 296 2443 2.0000000000 1 1 1665.1200000000 100.0000000000 40 100 132.3750000000 False False 266 121 112 155 115 94 92 83 124 115 190 88 157 195 75 99 146 89 203 204 82 117 198 188 56 216 160 106 79 128 113 84 84 127 202 93 103 212 164 60 12953 1681.2900000000 177 12953 55 46 1680.5100000000 1681.8500000000 1.3400000000 304 1753 0.6666666666 4 6 1681.2800000000 179.4434816791 46 100 101.5217391304 False False 93 215 98 104 69 82 104 85 104 80 103 109 94 148 105 108 108 116 145 118 71 119 108 78 93 84 108 88 69 86 130 72 80 101 94 77 133 141 116 122 70 81 91 92 97 81 12954 1698.6400000000 177 12954 61 48 1697.7900000000 1699.1100000000 1.3200000000 315 3187 0.1739130434 6 23 1698.6900000000 222.9404092445 48 100 104.8125000000 False False 131 277 164 79 109 79 111 84 87 63 104 79 111 70 136 70 205 102 55 126 116 71 71 112 92 76 105 96 94 105 180 109 132 65 85 106 136 81 57 78 99 82 60 125 133 130 137 56 12955 1702.3400000000 177 12955 20 17 1701.9900000000 1702.7400000000 0.7500000000 316 3588 2.0000000000 1 1 1702.3400000000 100.0000000000 17 100 113.5882352941 False False 112 143 108 94 92 71 98 111 171 112 144 132 116 107 88 172 60 12956 1707.8000000000 177 12956 53 53 1707.5700000000 1708.0200000000 0.4500000000 319 3491 23.0000000000 1 1 1707.8000000000 100.0000000000 53 100 916.0566037735 False False 810 1021 882 1103 814 878 912 614 965 672 790 1033 497 1048 924 1037 1027 909 1064 780 1057 905 878 488 1018 979 1072 1019 915 937 930 890 944 1037 762 1051 1044 903 1028 938 898 906 1005 1036 507 859 1074 931 863 965 1043 998 891 c58e0717-cc79-44c4-84ae-5874893a1364 NA A174005 101 True False False 1 12957 1720.4900000000 177 12957 51 46 1719.8500000000 1720.8400000000 0.9900000000 324 3107 0.6666666666 27 30 1720.4500000000 116.1991650081 46 100 203.4130434782 False False 259 133 272 165 229 220 215 309 178 275 267 193 165 108 123 234 240 224 497 74 140 130 411 267 177 229 395 150 229 246 202 101 237 103 209 173 241 96 188 91 125 168 224 184 102 159 12958 1725.3800000000 177 12958 33 27 1724.8900000000 1725.7600000000 0.8700000000 327 1321 0.1612903225 18 31 1725.2700000000 148.5548984687 27 100 94.4444444444 False False 98 211 99 85 67 64 82 85 83 136 102 152 63 163 67 82 66 114 93 65 80 105 92 84 70 75 67 12959 1736.9700000000 177 12959 43 35 1736.3600000000 1737.4900000000 1.1300000000 331 5239 1.0000000000 1 1 1736.9700000000 100.0000000000 35 100 90.0571428571 False False 81 182 120 87 75 67 78 93 99 79 109 103 63 113 114 93 92 97 101 98 80 116 91 66 68 97 87 64 71 89 88 83 93 54 61 12960 1745.4900000000 177 12960 49 48 1744.8100000000 1745.7300000000 0.9200000000 333 2262 8.0000000000 1 1 1745.4900000000 100.0000000000 48 100 367.6875000000 False False 456 200 424 361 388 390 432 560 380 102 439 433 378 318 274 221 432 392 424 887 159 267 271 601 421 309 423 594 288 428 471 396 229 446 333 338 323 434 271 321 272 302 361 109 434 398 241 318 12961 1752.7600000000 177 12961 55 46 1752.1200000000 1753.5400000000 1.4200000000 335 8222 1.0000000000 1 1 1752.7600000000 100.0000000000 46 100 98.6739130434 False False 127 246 77 76 72 112 74 72 73 82 131 84 84 88 65 95 169 154 67 72 440 84 76 76 78 77 98 81 67 102 88 125 69 102 71 58 81 61 92 149 60 67 72 125 61 59 12962 1757.0200000000 177 12962 11 10 1756.6400000000 1757.3200000000 0.6800000000 337 11901 1.0000000000 1 1 1757.0200000000 100.0000000000 10 100 70.2000000000 False False 62 51 62 67 68 100 72 78 85 57 12963 1767.9000000000 177 12963 25 22 1767.2400000000 1768.6300000000 1.3900000000 339 10712 1.0000000000 1 1 1767.9000000000 100.0000000000 22 100 73.2727272727 False False 85 62 66 75 85 87 72 73 79 58 55 77 99 111 58 70 53 65 67 70 87 58 12964 1774.9700000000 177 12964 9 7 1774.6100000000 1775.4000000000 0.7900000000 340 13619 1.0000000000 1 1 1774.9700000000 100.0000000000 7 100 70.2857142857 False False 73 74 61 90 69 66 59 12965 1789.5900000000 177 12965 49 48 1789.3400000000 1790.0100000000 0.6700000000 345 2706 2.5000000000 1 2 1789.6200000000 106.0591263655 48 100 307.3958333333 False False 89 189 87 363 221 387 349 277 274 406 316 359 359 399 408 365 129 268 327 259 418 255 372 255 308 312 327 306 367 154 368 145 438 288 359 275 358 275 437 331 380 277 328 102 341 398 391 359 8f5d336a-442d-434a-9fb0-e400ff74e343 Citric acid Acid (Tricarboxylic) M000069 101 no C6H8O7 InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) 77-92-9 ChEBI:30769 C00158 citrate 5cb91881-3359-4fbb-a8e4-dd2f007f01ba Citric acid (4TMS) A182004 101 C18H40O7Si4 True False False 1 12966 1802.5500000000 177 12966 46 46 1801.9500000000 1803.0900000000 1.1400000000 347 2940 0.8550724637 64 69 1802.5500000000 187.2432828704 46 100 1551.6521739130 False False 970 1141 1770 1771 967 1186 2376 3054 1472 1501 789 1722 3186 1108 2445 861 828 1049 3675 1323 2077 1963 794 1286 2153 1209 1460 909 1220 499 2650 1421 1168 1086 1309 784 2945 1098 1888 884 1169 1623 1319 2086 2167 1015 12967 1811.5600000000 177 12967 48 48 1811.2800000000 1812.3700000000 1.0900000000 348 239 35.0000000000 1 3 1811.5800000000 448.7783233495 48 100 42007.3333333333 False False 41190 41898 42765 37214 40654 37298 40799 42487 42382 50737 41331 36717 40961 38542 59601 41790 42510 42270 42033 43384 51738 42707 43060 42169 39389 39706 37998 41966 35922 40991 37366 41639 51751 38270 39183 40732 38194 42758 50947 41978 47281 38230 41318 40979 41551 41004 46169 34793 12968 1815.5200000000 177 12968 38 38 1814.0300000000 1816.2600000000 2.2300000000 348 163 0.8461538461 4 39 1815.5500000000 4085.8771809661 38 100 31456.1052631579 False False 38827 2698 40109 35518 33820 29759 38543 41249 26437 37627 29533 37931 15380 39889 42044 42608 27566 36795 34218 40547 14308 41442 30807 38776 29656 38851 13332 14879 36857 13974 38691 40471 34010 36596 37119 36775 21734 5956 12969 1839.8300000000 177 12969 53 48 1839.1100000000 1840.5100000000 1.4000000000 358 1958 13.0000000000 1 1 1839.8300000000 100.0000000000 48 100 410.3541666666 False False 363 783 422 325 471 576 437 437 150 344 559 383 550 453 405 512 374 413 469 321 333 573 536 754 362 393 394 471 370 447 370 220 245 364 417 470 445 312 199 431 232 415 550 92 377 576 260 342 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 7e813079-d1aa-4977-8de4-3440b2643efb Fructose (1MEOX) (5TMS) MP A187002 101 C22H55NO6Si5 True False False 1 12970 1848.4600000000 177 12970 49 48 1847.9200000000 1848.8600000000 0.9400000000 362 2151 0.8630136986 54 73 1848.4500000000 204.5690226417 48 100 608.8958333333 False False 858 2191 855 330 317 404 232 488 278 738 349 198 598 643 571 514 3681 782 351 461 907 391 454 535 354 341 515 711 156 907 332 764 918 337 406 481 386 296 819 465 481 497 304 646 410 523 598 454 12971 1854.5800000000 177 12971 52 45 1854.1000000000 1855.0400000000 0.9400000000 365 2291 1.5000000000 2 2 1854.5600000000 101.7816296968 45 100 187.1333333333 False False 145 394 160 257 202 207 241 212 111 269 192 196 187 124 299 228 209 95 76 298 160 217 196 243 148 207 206 139 223 184 78 201 138 187 167 204 237 65 217 253 156 184 157 70 82 12972 1857.5800000000 177 12972 16 16 1856.7900000000 1858.1000000000 1.3100000000 365 13075 1.0000000000 1 1 1857.5800000000 100.0000000000 16 100 231.0000000000 False False 320 281 233 1437 125 124 60 75 125 63 200 267 65 77 63 181 12973 1874.8500000000 177 12973 51 48 1874.3600000000 1875.5500000000 1.1900000000 372 743 3.6666666666 3 3 1874.6800000000 100.0000000000 48 100 539.9583333333 False False 788 1655 640 320 281 364 321 446 162 451 318 263 468 386 425 526 2523 1525 407 431 612 420 334 664 326 349 452 1345 272 664 289 688 641 300 352 457 332 395 536 398 336 443 248 713 397 402 452 401 12974 1895.5000000000 177 12974 50 40 1894.8400000000 1896.1700000000 1.3300000000 380 578 0.2272727272 8 22 1895.5000000000 291.1769723901 40 100 119.7500000000 False False 139 307 146 68 85 57 78 86 65 91 69 107 108 554 296 115 60 66 111 61 84 295 55 123 66 162 140 101 69 68 87 70 118 96 64 76 181 91 85 90 12975 1901.8800000000 177 12975 14 13 1901.3900000000 1902.5900000000 1.2000000000 382 6690 0.6666666666 2 3 1900.7400000000 100.3081404190 13 100 73.5384615384 False False 94 66 67 130 66 56 68 74 66 69 57 67 76 12976 1913.2200000000 177 12976 17 16 1912.4000000000 1913.6800000000 1.2800000000 386 8108 0.4000000000 5 5 1912.9400000000 100.0000000000 16 100 71.3125000000 False False 59 111 63 105 57 62 76 98 58 68 53 66 81 61 63 60 1c1e1832-037f-4eae-92c2-135b4562c0de Glucuronic acid Acid (Hexuronic) M000221 101 D- C6H10O7 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 6556-12-3 ChEBI:47953 C16245 glucuronate fd5ce429-58d7-4b2a-91b7-5ce2a097c302 Glucuronic acid (1MEOX) (5TMS) MP A193004 101 C22H53NO7Si5 True False False 1 12977 1916.3500000000 177 12977 11 10 1916.1100000000 1916.7800000000 0.6700000000 387 2723 0.2093023255 26 86 1916.2800000000 351.0292581593 10 100 383.4000000000 False False 541 1157 258 63 186 148 504 467 120 390 12978 1929.6300000000 177 12978 46 31 1928.5300000000 1930.9100000000 2.3800000000 391 10724 1.0000000000 1 1 1929.6300000000 100.0000000000 31 100 77.5161290322 False False 68 93 58 91 66 68 66 63 63 122 66 76 86 105 69 77 82 106 66 84 56 93 78 97 72 51 97 73 69 70 72 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 12979 1939.9200000000 177 12979 48 48 1939.3200000000 1940.5200000000 1.2000000000 397 1378 0.7956204379 21 137 1939.9200000000 4288.4253794910 48 100 21397.4791666667 False False 26215 33761 20161 17059 20834 20111 28538 31205 11723 7709 23511 20374 29762 15838 6488 36431 19993 34828 34953 39033 7499 36061 12263 23850 26505 33103 14507 34854 16996 23004 16423 22487 6158 14659 18442 27966 16395 30109 5897 33705 5026 19847 22096 21258 23187 13360 4969 17926 12980 1946.1400000000 177 12980 7 7 1945.6900000000 1946.2800000000 0.5900000000 399 394 0.2978723404 23 47 1946.0800000000 368.5131134961 7 100 301.0000000000 False False 412 254 365 73 279 363 361 12981 1961.7000000000 177 12981 53 44 1961.2000000000 1962.4800000000 1.2800000000 403 5253 1.0000000000 1 1 1961.7000000000 100.0000000000 44 100 117.3636363636 False False 220 329 326 79 65 120 125 222 93 129 99 120 54 94 108 223 123 81 64 103 157 72 134 61 87 74 197 121 117 158 74 68 110 103 95 75 129 64 89 68 121 78 82 53 12982 1969.7200000000 177 12982 18 15 1969.0500000000 1970.6800000000 1.6300000000 405 9741 1.0000000000 2 2 1969.7800000000 100.6851294934 15 100 63.3333333333 False False 59 51 61 75 65 53 72 74 57 53 78 63 58 72 59 12983 1977.1200000000 177 12983 53 48 1976.5900000000 1977.6400000000 1.0500000000 407 140 2.0000000000 1 1 1977.1200000000 100.0000000000 48 100 165.0833333333 False False 119 197 135 193 164 158 184 155 140 205 182 177 183 173 222 222 129 155 143 79 226 220 198 205 152 161 213 163 154 129 158 92 164 163 164 180 167 115 167 217 121 182 154 153 120 194 126 151 c48e2479-ae80-43fd-8aeb-fc691d866f5b NA A199009 101 C22H54O6Si5 True False False 1 12984 1986.7500000000 177 12984 48 48 1986.2400000000 1987.2800000000 1.0400000000 411 683 0.6666666666 18 24 1986.7200000000 185.3564668677 48 100 477.0833333333 False False 559 1096 586 385 464 421 607 596 233 187 557 382 586 310 140 905 563 904 796 917 176 858 287 546 501 716 326 817 380 562 363 565 145 298 311 594 311 561 137 599 112 430 442 517 416 293 112 331 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 12985 1997.3900000000 177 12985 47 47 1996.7200000000 1997.8300000000 1.1100000000 413 453 0.8606557377 83 122 1997.3900000000 268.7799845517 47 100 1145.7021276595 False False 1862 2690 791 897 973 1288 1350 479 836 1658 1115 1065 823 995 1296 2372 1428 1091 376 1114 1943 910 1609 787 1120 882 1776 1120 1275 936 1163 1046 673 800 1020 938 946 1036 1403 542 895 1272 1785 1027 956 769 720 12986 2070.7900000000 177 12986 48 48 2070.4400000000 2071.2400000000 0.8000000000 438 2804 0.8369565217 62 92 2070.8100000000 237.0556123454 48 100 536.3333333333 False False 473 982 531 550 555 497 594 565 459 509 540 489 619 582 416 652 518 644 608 667 381 655 565 756 523 536 599 667 547 385 546 493 331 481 501 501 490 530 404 719 295 528 549 458 532 483 346 493 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 12987 2078.5000000000 177 12987 48 48 2077.9400000000 2078.8800000000 0.9400000000 441 3994 0.8066298342 32 181 2078.5000000000 3587.3597891594 48 100 13450.3333333333 False False 7794 15669 7588 12930 13161 13161 17330 15147 12908 11667 12893 15226 16893 14499 10244 18214 7227 16733 17304 18596 11356 17478 13062 15503 17440 15922 13500 19811 13243 9628 12902 7038 10637 12043 14885 15828 15581 13960 10575 18465 8142 13735 13186 6881 13130 13096 8598 14807 565ff3af-8afa-4ee9-9fc4-6b119784a5bb Uric acid Purine M000699 101 C5H4N4O3 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 69-93-2 ChEBI:17775 C00366 urate 18c9bf1b-a685-4b88-bab4-8661b23bf501 Uric acid (4TMS) A211006 101 C17H36N4O3Si4 True False False 1 12988 2089.9600000000 177 12988 54 48 2089.4300000000 2090.4400000000 1.0100000000 445 859 0.0952380952 14 63 2089.1400000000 420.1301197760 48 100 180.2708333333 False False 243 526 243 174 157 185 161 204 84 194 201 170 193 175 210 188 284 149 226 122 130 203 175 177 148 144 175 187 138 205 131 244 143 140 135 172 188 162 191 170 106 166 187 93 195 158 150 151 12989 2096.8700000000 177 12989 15 12 2096.4300000000 2097.5100000000 1.0800000000 446 1489 1.0000000000 1 1 2096.8700000000 100.0000000000 12 100 68.0833333333 False False 77 83 55 60 73 68 66 67 74 75 60 59 12990 2130.1900000000 177 12990 50 48 2129.6400000000 2130.6300000000 0.9900000000 456 2671 6.0000000000 1 1 2130.1900000000 100.0000000000 48 100 232.1666666666 False False 244 219 269 246 251 207 226 266 221 233 255 239 257 243 207 249 274 242 239 265 230 265 236 219 184 256 255 231 246 185 204 227 203 218 218 261 232 272 234 252 170 240 189 208 247 228 184 198 12991 2136.7800000000 177 12991 48 48 2136.1800000000 2137.1800000000 1.0000000000 457 1631 10.8000000000 2 5 2136.7800000000 424.8083303605 48 100 10556.3125000000 False False 11629 6828 10651 11548 10011 10952 11121 10818 10795 10979 10758 11031 10984 10519 11899 9143 9742 11065 9869 9392 10600 9305 10643 10543 10689 10138 10957 9978 11293 10001 10807 11047 10840 11474 10988 10925 10884 11637 10776 9585 8186 10667 10062 10365 12077 10779 11351 10372 12992 2138.2000000000 177 12992 9 9 2137.8100000000 2138.5700000000 0.7600000000 458 12144 1.0000000000 1 2 2138.2200000000 452.9827213952 9 100 7922.2222222222 False False 9956 6847 8231 8284 6690 6925 8649 8448 7270 12993 2151.6400000000 177 12993 15 12 2150.7600000000 2152.3800000000 1.6200000000 462 10835 1.0000000000 1 1 2151.6400000000 100.0000000000 12 100 70.0833333333 False False 81 71 68 85 65 88 75 63 57 59 62 67 12994 2199.9400000000 177 12994 25 24 2199.0400000000 2200.7100000000 1.6700000000 475 14668 1.0000000000 1 1 2199.9400000000 100.0000000000 24 100 64.5000000000 False False 53 67 58 73 58 66 68 61 62 67 79 58 51 57 75 77 68 63 56 70 54 69 61 77 12995 2215.9000000000 177 12995 10 10 2215.6200000000 2216.1600000000 0.5400000000 477 13209 1.0000000000 1 1 2215.9000000000 100.0000000000 10 100 63.5000000000 False False 54 59 60 61 79 81 52 56 70 63 12996 2216.7900000000 177 12996 11 11 2216.5100000000 2217.2400000000 0.7300000000 477 5925 0.5000000000 4 4 2216.3500000000 100.0000000000 11 100 74.5454545454 False False 89 71 82 80 70 83 78 59 77 57 74 4096305e-227b-4c61-950f-5e1837169053 NA A225003 101 True False False 1 12997 2243.3900000000 177 12997 48 48 2242.9600000000 2243.9400000000 0.9800000000 483 3304 0.9158878504 33 107 2243.3900000000 800.6402496092 48 100 3479.4375000000 False False 3289 6044 3998 3047 3182 3126 3442 4436 2831 3927 3667 2921 3137 3290 3992 4733 4713 3420 4327 3762 4195 4691 3676 3429 2212 3671 3527 2911 3196 2734 3284 2641 3516 3655 3195 3392 3157 3357 3494 4013 2190 2541 3009 2775 3437 3571 3660 2600 12998 2262.8600000000 177 12998 14 11 2262.2600000000 2263.1200000000 0.8600000000 490 8590 1.0000000000 1 1 2262.8600000000 100.0000000000 11 100 73.4545454545 False False 76 87 102 59 60 68 59 78 73 65 81 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 12999 2278.1700000000 177 12999 49 49 2277.5600000000 2278.6800000000 1.1200000000 492 1494 0.8173913043 47 115 2278.2100000000 1217.2903977319 49 100 7136.4489795918 False False 6593 6509 7497 7685 7074 7176 7620 8001 7018 7096 8088 7540 7429 7946 6790 7867 8057 7479 7447 6689 6913 7772 7770 8393 7091 7563 7560 8235 7602 5811 7393 6735 6697 7360 7257 7903 7794 7848 6870 7660 4803 66 7168 7608 5972 7357 7168 6650 7066 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 13000 2283.8000000000 177 13000 47 47 2283.1700000000 2284.3900000000 1.2200000000 493 2494 0.6338028169 52 71 2283.7700000000 260.9449915581 47 100 784.2127659574 False False 650 633 770 722 855 888 854 740 731 951 786 900 717 476 1123 836 1014 797 1151 699 893 772 1061 736 872 775 812 828 457 865 627 733 748 708 824 811 748 623 1010 430 771 902 535 852 785 718 669 13001 2293.7600000000 177 13001 21 19 2292.8600000000 2294.2900000000 1.4300000000 499 15202 1.0000000000 1 1 2293.7600000000 100.0000000000 19 100 76.7368421052 False False 108 73 76 80 87 66 69 65 78 94 73 89 73 66 73 71 83 61 73 13002 2326.5000000000 177 13002 55 50 2325.8200000000 2327.0700000000 1.2500000000 505 43 14.0000000000 1 1 2326.5000000000 100.0000000000 50 100 350.3200000000 False False 565 298 143 146 440 171 87 1175 699 441 70 288 1323 169 673 97 528 206 182 835 110 159 217 301 344 247 974 203 511 128 435 236 1174 187 201 173 65 205 61 195 140 131 324 524 165 84 277 956 172 81 13003 2342.6800000000 177 13003 9 8 2342.0700000000 2342.9200000000 0.8500000000 512 7263 1.0000000000 1 1 2342.6800000000 100.0000000000 8 100 62.7500000000 False False 66 74 54 59 58 61 54 76 13004 2352.0400000000 177 13004 48 48 2351.3800000000 2352.4800000000 1.1000000000 514 3648 18.0000000000 2 2 2351.9400000000 100.0000000000 48 100 387.6041666666 False False 708 1239 1151 253 366 243 349 357 306 329 446 292 264 263 152 336 996 290 327 360 365 455 364 494 179 362 350 423 243 571 280 557 311 215 251 302 346 257 352 368 188 355 338 598 188 414 240 212 13005 2400.8600000000 177 13005 46 35 2400.0900000000 2401.6100000000 1.5200000000 525 9175 1.0000000000 1 1 2400.8600000000 100.0000000000 35 100 86.5142857142 False False 154 127 84 74 74 86 63 59 102 126 82 181 91 120 94 94 91 74 98 65 90 56 78 72 92 79 58 70 65 71 68 85 84 53 68 13006 2450.7000000000 177 13006 16 13 2450.0000000000 2451.1700000000 1.1700000000 537 2362 0.3000000000 19 20 2450.4600000000 101.8838931013 13 100 79.2307692307 False False 76 63 80 82 71 60 75 59 68 138 82 89 87 13007 2548.1800000000 177 13007 27 21 2546.9300000000 2549.2000000000 2.2700000000 555 11871 1.0000000000 1 1 2548.1800000000 100.0000000000 21 100 79.5714285714 False False 75 82 84 80 60 57 59 93 103 96 72 111 82 68 64 88 85 78 73 78 83 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 13008 2616.6400000000 177 13008 47 47 2616.0500000000 2617.0900000000 1.0400000000 569 1103 0.9310344827 49 87 2616.6300000000 938.2338157736 47 100 6957.7446808510 False False 7390 6869 7183 6070 7189 6209 6146 6573 7821 8366 5898 7418 6626 7113 9079 6527 7266 6609 6471 6646 8435 6606 7324 6365 5864 6211 7154 6634 7969 6920 6786 7677 8003 7503 6003 6485 6506 6467 8034 6213 5986 6210 7074 6741 7156 8761 6458 13009 2620.0400000000 177 13009 25 23 2619.1600000000 2620.8100000000 1.6500000000 569 1203 5.0000000000 1 1 2620.0400000000 100.0000000000 23 100 4520.9565217391 False False 1387 4184 1859 5948 6862 4831 4854 3907 7950 7258 3937 6210 3295 6575 5036 1536 2299 6371 2061 2706 3994 8127 2795 13010 2621.6300000000 177 13010 17 17 2621.3400000000 2622.4700000000 1.1300000000 569 1299 14.0000000000 1 1 2621.6300000000 100.0000000000 17 100 5644.8823529411 False False 2886 5925 6174 6043 6293 5865 5905 6709 5891 6635 527 6566 5799 6025 6796 5943 5981 13011 2657.3400000000 177 13011 53 39 2656.3600000000 2658.0800000000 1.7200000000 580 6795 1.0000000000 1 1 2657.3400000000 100.0000000000 39 100 85.7179487179 False False 68 92 90 101 84 104 90 58 84 79 77 93 106 97 65 120 61 94 58 91 80 91 65 89 67 111 121 93 73 87 61 90 96 72 71 104 121 69 70 13012 2697.6900000000 177 13012 25 20 2697.2800000000 2698.8200000000 1.5400000000 593 4608 0.4000000000 5 5 2697.7700000000 100.0000000000 20 100 91.8500000000 False False 68 132 92 132 116 81 114 87 56 70 112 105 71 77 110 130 64 86 75 59 13013 2719.8800000000 177 13013 60 48 2718.9400000000 2721.2500000000 2.3100000000 598 972 0.3571428571 4 14 2719.9000000000 258.4402505156 48 100 130.6458333333 False False 112 185 74 137 159 156 167 152 138 129 180 142 135 141 83 160 78 158 140 175 112 169 147 139 223 107 158 117 145 115 103 87 86 90 120 151 152 79 92 165 66 137 144 70 157 104 81 154 13014 2731.2200000000 177 13014 44 40 2730.3800000000 2731.9600000000 1.5800000000 600 2464 0.1250000000 7 32 2731.2900000000 229.5831469567 40 100 122.6750000000 False False 129 229 153 77 94 104 114 177 154 113 159 65 65 184 151 190 181 161 192 82 126 139 63 67 115 118 89 134 86 58 145 92 114 148 73 187 117 124 73 65 13015 2798.8400000000 177 13015 60 55 2797.9400000000 2799.3700000000 1.4300000000 617 423 4.0000000000 1 2 2798.8000000000 109.0169374076 55 100 791.4909090909 False False 654 529 824 803 627 603 656 160 1070 1018 718 812 412 1379 142 860 1211 456 1673 342 730 1139 681 910 1172 1037 1184 743 1205 521 313 939 1225 585 246 1233 984 1134 703 433 851 1001 1001 745 625 951 752 112 630 597 243 1448 1239 912 359 13016 2817.9200000000 177 13016 16 12 2817.3300000000 2818.4100000000 1.0800000000 620 3289 0.6666666666 1 6 2817.5600000000 101.9571525871 12 100 117.0000000000 False False 103 176 138 98 134 84 77 85 164 96 74 175 13017 3071.9700000000 177 13017 60 47 3070.6800000000 3073.0600000000 2.3800000000 670 2115 0.0975609756 10 41 3071.9000000000 236.1581283236 47 100 114.8510638297 False False 122 240 164 93 91 129 86 151 101 102 125 63 136 108 124 94 175 124 95 145 79 135 93 196 89 69 124 112 104 112 105 130 116 145 93 120 131 146 95 90 65 87 55 144 120 97 78 13018 3323.7000000000 177 13018 70 45 3322.2100000000 3325.1600000000 2.9500000000 754 2903 0.1025641025 8 39 3323.7000000000 277.7469360394 45 100 141.3333333333 False False 147 211 193 113 110 134 124 221 78 88 143 127 187 109 222 90 181 193 176 240 109 154 77 172 101 148 112 84 70 125 148 95 154 92 175 118 264 105 128 109 80 72 243 135 203 13019 961.5800000000 178 13019 56 54 961.2700000000 962.0300000000 0.7600000000 4 6061 1.0000000000 1 1 961.5800000000 100.0000000000 54 100 129.9259259259 False False 135 125 137 146 117 134 114 145 140 178 154 133 137 115 122 145 78 147 159 185 98 126 154 125 157 110 131 144 142 134 123 174 135 138 147 109 94 100 118 110 87 159 134 161 137 136 123 76 79 149 126 124 114 96 f5fd384d-e823-4920-b313-6476a1f3f0c5 Hydrogen sulfide Acid (Thiol) M000293 101 no H2S InChI=1S/H2S/h1H2 7783-06-4 ChEBI:16136 C00283 2a81873c-6b8b-486d-8b8a-a330a4a03146 Hydrogen sulfide (2TMS) A100002 101 C6H18SSi2 3385-94-2 True False False 1 13020 964.9800000000 178 13020 51 51 964.6400000000 965.6600000000 1.0200000000 7 9806 0.7500000000 3 4 964.9500000000 109.1587237026 51 100 277.7843137254 False False 238 511 231 386 329 306 222 304 271 254 325 96 324 267 375 205 174 95 323 306 290 278 271 361 324 303 335 276 356 309 327 232 369 197 206 401 357 298 366 256 242 334 82 217 184 184 239 234 366 223 208 13021 1014.4000000000 178 13021 9 9 1013.8800000000 1014.7700000000 0.8900000000 24 7655 1.0000000000 1 1 1014.4000000000 100.0000000000 9 100 64.2222222222 False False 68 59 75 67 57 75 62 56 59 13022 1030.4300000000 178 13022 49 49 1030.1000000000 1031.3500000000 1.2500000000 29 1783 0.5833333333 9 12 1030.4400000000 109.4541600637 49 100 136.0204081632 False False 140 174 58 190 136 60 97 197 68 132 175 165 165 185 217 92 148 73 90 243 90 88 132 52 196 149 221 156 116 207 154 177 100 60 154 122 124 108 61 119 179 191 182 127 96 188 119 73 119 13023 1064.2400000000 178 13023 51 47 1063.1600000000 1065.3600000000 2.2000000000 40 10516 1.0000000000 1 1 1064.2400000000 100.0000000000 47 100 118.3404255319 False False 147 145 133 112 80 102 136 94 100 97 109 136 169 75 82 128 112 124 102 204 147 198 143 114 151 130 131 94 62 99 84 135 118 158 125 150 109 72 181 67 61 54 125 108 100 168 91 13024 1084.8300000000 178 13024 61 50 1083.9400000000 1086.3600000000 2.4200000000 48 3156 6.0000000000 1 1 1084.8300000000 100.0000000000 50 100 132.9400000000 False False 120 62 247 119 87 226 158 109 87 177 107 204 136 273 81 80 169 145 111 94 106 150 96 69 110 117 109 175 113 116 102 72 228 239 305 75 71 106 107 111 98 189 117 156 163 109 92 122 68 164 13025 1088.6300000000 178 13025 32 26 1087.6300000000 1089.7100000000 2.0800000000 48 13026 1.0000000000 1 1 1088.6300000000 100.0000000000 26 100 70.0000000000 False False 67 63 59 67 68 62 52 90 74 52 66 70 91 61 66 78 69 92 73 84 56 87 70 65 53 85 13026 1132.7000000000 178 13026 58 46 1131.2000000000 1133.6800000000 2.4800000000 70 6622 1.0000000000 1 1 1132.7000000000 100.0000000000 46 100 144.6739130434 False False 153 110 135 179 106 81 238 186 79 111 188 166 215 130 131 123 85 204 246 184 203 117 105 164 200 113 68 102 118 181 82 181 147 105 169 108 160 190 67 149 174 121 125 149 172 135 13027 1145.8200000000 178 13027 56 48 1145.3100000000 1146.4600000000 1.1500000000 72 161 1.0000000000 1 2 1145.7900000000 199.3962430963 48 100 103.1041666666 False False 67 122 99 128 109 85 102 121 55 130 117 84 82 139 120 82 88 114 125 63 126 129 131 88 125 122 117 102 92 85 114 79 102 86 135 93 83 100 144 110 97 89 92 57 96 97 105 121 13028 1216.6600000000 178 13028 58 53 1216.1400000000 1217.0300000000 0.8900000000 99 9570 1.0000000000 1 1 1216.6600000000 100.0000000000 53 100 217.3018867924 False False 347 290 203 322 168 148 224 140 270 119 258 95 218 247 328 405 217 249 256 281 192 182 216 94 338 355 287 118 121 125 327 221 274 128 270 372 231 175 186 185 261 181 208 198 188 59 222 196 200 188 148 173 113 13029 1253.2000000000 178 13029 27 22 1252.1900000000 1254.0700000000 1.8800000000 114 4357 2.0000000000 1 1 1253.2000000000 100.0000000000 22 100 73.2272727272 False False 104 75 55 66 90 59 67 84 66 86 59 57 71 100 54 97 66 54 73 83 53 92 13030 1259.5500000000 178 13030 55 55 1259.0400000000 1259.9700000000 0.9300000000 118 7112 0.8000000000 4 5 1259.6000000000 101.8295847476 55 100 377.8909090909 False False 330 386 489 378 358 387 408 322 413 378 408 371 310 397 329 380 406 338 403 344 336 424 368 303 604 372 371 416 411 381 361 356 381 364 362 368 427 380 405 346 381 347 415 338 399 327 321 336 423 422 316 370 385 365 368 13031 1262.5600000000 178 13031 16 15 1262.2000000000 1262.9300000000 0.7300000000 118 2037 0.3333333333 9 9 1262.5600000000 101.1606720909 15 100 157.0000000000 False False 122 231 69 440 64 211 61 78 108 168 121 68 248 87 279 13032 1296.4200000000 178 13032 15 13 1295.9300000000 1296.7600000000 0.8300000000 130 2001 4.0000000000 1 1 1296.4200000000 100.0000000000 13 100 114.1538461538 False False 60 169 106 202 297 78 82 67 76 85 59 145 58 13033 1301.8800000000 178 13033 63 47 1300.9300000000 1302.5700000000 1.6400000000 132 7111 1.0000000000 1 1 1301.8800000000 100.0000000000 47 100 128.3617021276 False False 98 203 188 100 74 79 133 119 125 70 109 99 112 83 78 247 102 119 114 169 147 104 99 65 130 104 151 80 135 56 107 116 110 109 103 78 136 220 72 109 138 166 618 96 92 72 199 13034 1319.2100000000 178 13034 47 47 1318.9000000000 1319.7100000000 0.8100000000 140 3080 41.0000000000 1 1 1319.2100000000 100.0000000000 47 100 248.2978723404 False False 63 137 287 184 228 349 229 251 254 240 202 307 223 312 303 69 288 201 291 370 280 266 376 255 219 200 409 222 125 258 63 371 140 274 324 324 211 345 245 270 323 202 93 221 309 331 226 13035 1349.9500000000 178 13035 17 16 1349.5700000000 1350.4000000000 0.8300000000 154 4219 0.4210526315 15 19 1350.0000000000 124.4278300337 16 100 98.0625000000 False False 100 96 93 75 208 205 64 78 66 62 72 60 59 159 109 63 13036 1390.2000000000 178 13036 55 48 1389.7200000000 1390.6700000000 0.9500000000 171 4966 10.0000000000 1 1 1390.2000000000 100.0000000000 48 100 202.8750000000 False False 132 274 172 131 165 144 139 140 231 336 174 177 107 243 393 194 219 186 159 350 346 345 263 151 160 194 257 170 188 125 136 129 272 237 202 116 191 155 356 188 207 134 145 134 188 186 313 184 13037 1405.7400000000 178 13037 58 48 1405.2400000000 1406.1100000000 0.8700000000 180 4934 4.0000000000 1 1 1405.7400000000 100.0000000000 48 100 161.1458333333 False False 113 209 114 156 175 143 209 247 124 119 198 150 197 114 64 227 170 253 223 166 132 285 127 198 183 190 121 282 171 182 111 108 91 82 125 159 136 172 96 280 74 141 191 92 172 144 160 159 13038 1411.0800000000 178 13038 48 48 1410.7300000000 1411.3500000000 0.6200000000 182 2892 6.0000000000 3 4 1411.1000000000 112.1459458193 48 100 254.8750000000 False False 148 222 300 232 195 268 244 165 282 324 296 249 197 267 341 294 221 238 181 481 339 452 327 199 204 283 368 226 239 195 225 187 321 331 181 206 248 240 264 247 258 225 245 77 245 306 197 254 13039 1417.6400000000 178 13039 18 15 1417.4000000000 1418.2400000000 0.8400000000 186 14089 1.0000000000 1 1 1417.6400000000 100.0000000000 15 100 69.4000000000 False False 116 81 67 64 56 102 65 54 67 66 57 53 62 68 63 13040 1461.7000000000 178 13040 107 44 1460.5400000000 1463.2400000000 2.7000000000 206 13084 1.0000000000 1 1 1461.7000000000 100.0000000000 44 100 116.6590909090 False False 73 167 134 85 150 137 111 110 135 96 89 135 77 191 116 93 167 231 100 236 114 98 150 97 85 75 86 168 108 101 116 74 83 67 109 101 100 111 105 83 72 174 74 149 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 607dbf7c-9714-402b-b03a-2cc96dc5ce02 Malic acid (3TMS) A149001 101 C13H30O5Si3 38166-11-9 True False False 1 13041 1475.7400000000 178 13041 51 49 1475.2400000000 1476.4800000000 1.2400000000 211 619 0.8965517241 66 87 1475.7400000000 269.6765252552 49 100 1176.3061224489 False False 346 817 585 932 1027 1051 596 594 1112 3573 828 71 636 762 1389 4084 911 501 758 491 735 4293 717 1667 1084 701 474 1448 650 867 301 942 195 3202 1427 1003 686 916 479 3377 730 2610 779 858 495 751 1184 3163 841 13042 1525.3900000000 178 13042 7 7 1525.0300000000 1525.4600000000 0.4300000000 234 4552 1.0000000000 1 1 1525.3900000000 100.0000000000 7 100 82.0000000000 False False 87 125 71 59 84 89 59 13043 1526.3100000000 178 13043 44 37 1525.9400000000 1526.8000000000 0.8600000000 234 1345 0.7500000000 2 4 1526.2000000000 202.4983697126 37 100 112.1351351351 False False 99 114 107 121 144 78 152 110 118 104 103 141 139 167 111 89 88 155 102 116 91 66 144 103 123 85 109 94 215 131 105 76 61 78 97 87 126 13044 1543.1300000000 178 13044 59 49 1542.7400000000 1543.6100000000 0.8700000000 244 4986 1.3333333333 1 3 1543.1400000000 107.3004832474 49 100 134.2448979591 False False 126 200 128 135 126 132 99 155 67 104 160 126 135 108 136 194 88 227 161 126 113 201 119 124 144 84 107 194 145 106 102 99 89 191 131 105 110 115 124 349 174 143 103 91 104 107 125 141 105 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 13045 1570.4900000000 178 13045 48 48 1570.1600000000 1570.8000000000 0.6400000000 256 57 0.8070175438 56 57 1570.4800000000 105.7200425087 48 100 261.4583333333 False False 126 254 177 216 166 243 259 317 169 243 226 248 350 232 307 520 158 593 422 309 285 483 215 224 282 309 190 572 260 204 202 147 260 203 243 256 230 270 241 349 158 242 248 94 219 226 206 197 13046 1612.6200000000 178 13046 8 7 1612.3000000000 1612.8500000000 0.5500000000 276 345 0.2592592592 21 27 1612.3000000000 107.4085360963 7 100 94.0000000000 False False 64 92 108 89 150 79 76 13047 1631.5100000000 178 13047 15 9 1630.7700000000 1631.9100000000 1.1400000000 284 3051 0.3846153846 13 13 1631.4900000000 101.2249480409 9 100 69.2222222222 False False 63 72 65 67 54 57 82 104 59 13048 1665.1100000000 178 13048 23 19 1664.3100000000 1665.6800000000 1.3700000000 296 5201 1.0000000000 2 2 1665.1400000000 100.0000000000 19 100 72.5789473684 False False 101 73 74 58 69 64 67 81 77 73 90 104 62 52 68 77 58 73 58 13049 1707.7800000000 178 13049 55 53 1707.2100000000 1708.2600000000 1.0500000000 319 3481 3.0000000000 1 1 1707.7800000000 100.0000000000 53 100 196.3962264150 False False 191 227 203 193 189 178 152 148 200 129 188 247 88 246 216 180 224 190 221 168 211 225 168 94 208 242 235 225 148 194 210 223 191 187 239 219 202 221 227 204 214 208 168 228 158 181 222 217 162 173 210 218 199 13050 1720.5000000000 178 13050 8 8 1720.2200000000 1720.6800000000 0.4600000000 324 3118 3.0000000000 1 1 1720.5000000000 100.0000000000 8 100 73.8750000000 False False 75 63 92 86 74 64 80 57 13051 1745.4200000000 178 13051 50 34 1744.9500000000 1746.2000000000 1.2500000000 333 2233 0.8000000000 4 5 1745.4900000000 102.0397080771 34 100 81.7647058823 False False 87 88 73 82 74 108 65 82 93 78 68 51 59 64 78 163 84 98 75 66 133 73 68 103 62 124 63 64 68 67 89 84 84 62 13052 1789.6400000000 178 13052 47 34 1789.1000000000 1790.3800000000 1.2800000000 345 12847 1.0000000000 1 1 1789.6400000000 100.0000000000 34 100 82.3529411764 False False 56 73 99 67 96 74 91 83 112 80 77 66 72 74 68 92 82 85 70 92 120 82 58 88 71 97 97 105 73 84 81 80 84 71 13053 1802.4900000000 178 13053 50 46 1801.7500000000 1802.9500000000 1.2000000000 347 11471 1.0000000000 1 1 1802.4900000000 100.0000000000 46 100 312.8260869565 False False 232 226 331 382 224 168 532 500 321 262 122 377 732 274 452 186 161 224 801 339 449 427 150 167 458 259 303 142 227 108 538 309 244 215 220 162 598 215 382 169 129 278 246 410 501 238 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 13054 1811.5600000000 178 13054 48 48 1811.2800000000 1812.4400000000 1.1600000000 348 162 0.9237288135 53 118 1811.6000000000 1024.4463390197 48 100 8040.4583333333 False False 7710 7561 7781 7050 7611 7210 7636 7669 9138 9530 7807 7274 7509 8055 11546 7688 7776 7680 7790 7626 10059 7800 9002 7928 7378 7178 7911 7651 7332 7459 7150 7740 10364 7903 7691 7659 7636 7985 10080 7712 9482 7211 7728 7661 7748 8608 9010 7229 13055 1815.7300000000 178 13055 30 30 1814.9900000000 1816.7600000000 1.7700000000 348 169 2.9090909090 3 11 1815.5200000000 440.3629645630 30 100 5478.7666666666 False False 5850 798 5354 2425 5135 4403 5749 5734 5603 5705 7000 6212 7133 6597 6844 6451 5601 5103 4933 6949 5374 4574 5757 5357 6074 6367 4628 5539 6118 4996 13056 1839.8800000000 178 13056 55 47 1839.0500000000 1840.7000000000 1.6500000000 358 1895 0.1739130434 1 23 1839.8500000000 289.6568501174 47 100 168.6595744680 False False 128 320 137 107 202 214 192 164 78 143 259 127 212 148 162 184 174 184 193 137 102 194 218 312 121 137 168 186 142 207 169 52 95 156 183 219 203 108 90 203 99 178 244 162 246 114 154 13057 1848.4200000000 178 13057 55 41 1847.6800000000 1849.3600000000 1.6800000000 362 2216 24.0000000000 1 1 1848.4200000000 100.0000000000 41 100 138.2926829268 False False 133 435 219 101 87 91 97 63 172 69 128 135 102 102 721 172 98 212 91 74 134 78 72 110 162 171 68 155 189 82 82 170 75 98 98 71 137 88 103 130 95 13058 1874.7800000000 178 13058 51 44 1874.3300000000 1875.7600000000 1.4300000000 372 756 0.7142857142 2 7 1874.7200000000 114.6998498125 44 100 128.8181818181 False False 200 395 178 78 57 102 78 121 93 72 58 104 95 107 122 571 370 83 103 144 81 62 193 65 87 82 288 167 68 119 132 74 65 101 82 74 103 88 99 146 65 95 111 90 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 13059 1939.9200000000 178 13059 48 48 1939.1700000000 1940.5100000000 1.3400000000 397 1378 0.7956204379 72 137 1939.9200000000 790.6139645971 48 100 3966.0416666666 False False 4916 6538 3683 3003 3855 3857 5046 5791 2029 1389 4427 3933 5514 2982 1258 6807 3683 6655 6399 7344 1358 6923 2264 4416 4910 6093 2702 6718 3027 4399 3001 4289 1152 2746 3303 4927 3030 5472 1028 6239 923 3715 4025 3890 4334 2372 854 3151 13060 1986.6600000000 178 13060 52 41 1985.3600000000 1987.3800000000 2.0200000000 411 698 2.0000000000 1 1 1986.6600000000 100.0000000000 41 100 114.2195121951 False False 126 200 107 85 104 79 104 123 66 93 84 87 118 166 74 246 134 237 61 169 209 107 153 107 186 65 101 109 102 66 81 118 59 102 129 80 93 107 76 78 92 13061 1997.3500000000 178 13061 48 47 1996.9600000000 1997.8800000000 0.9200000000 413 451 16.5000000000 1 2 1997.3800000000 107.3289262703 47 100 228.3191489361 False False 380 548 182 205 185 288 274 87 159 311 216 154 143 205 257 456 270 174 106 250 379 188 359 168 258 194 322 213 228 152 225 223 70 180 208 187 174 219 277 85 179 265 392 243 186 156 151 13062 2070.8100000000 178 13062 58 47 2069.8900000000 2071.5900000000 1.7000000000 438 2813 2.0000000000 1 1 2070.8100000000 100.0000000000 47 100 93.7021276595 False False 84 170 104 102 100 101 113 71 97 67 89 74 113 74 121 80 116 101 114 76 124 120 125 95 89 90 119 89 86 78 103 64 91 85 59 72 97 70 119 56 106 106 66 73 100 56 99 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 13063 2078.4800000000 178 13063 48 48 2077.7200000000 2078.8500000000 1.1300000000 441 3994 0.8066298342 90 181 2078.5000000000 637.6284745832 48 100 2396.0833333333 False False 1350 2855 1303 2287 2259 2348 3021 2678 2403 2097 2115 2699 3188 2464 1826 3225 1324 3239 3245 3155 1903 3083 2227 2774 3050 3027 2325 3389 2549 1776 2328 1260 1834 2212 2698 2722 2778 2432 1714 3334 1524 2533 2354 1176 2267 2281 1593 2788 565ff3af-8afa-4ee9-9fc4-6b119784a5bb Uric acid Purine M000699 101 C5H4N4O3 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 69-93-2 ChEBI:17775 C00366 urate 18c9bf1b-a685-4b88-bab4-8661b23bf501 Uric acid (4TMS) A211006 101 C17H36N4O3Si4 True False False 1 13064 2089.9200000000 178 13064 29 24 2089.2600000000 2090.8200000000 1.5600000000 445 859 0.0952380952 53 63 2089.1400000000 176.9210654840 24 100 79.7083333333 False False 75 184 63 69 68 76 67 71 94 85 135 79 66 62 73 72 69 83 69 76 65 90 63 59 13065 2130.3000000000 178 13065 10 10 2129.9900000000 2130.7000000000 0.7100000000 456 2678 2.0000000000 1 1 2130.3000000000 100.0000000000 10 100 61.1000000000 False False 70 58 56 55 64 72 60 53 56 67 13066 2136.7100000000 178 13066 48 48 2136.0900000000 2137.2500000000 1.1600000000 457 1709 23.0000000000 1 1 2136.7100000000 100.0000000000 48 100 1981.5000000000 False False 2139 1276 1936 2226 2074 2062 1877 1910 2198 1901 1937 2182 1968 1934 2098 1662 1977 2155 1867 1566 2134 1849 1953 1854 2154 2100 1816 1975 2137 1955 2043 2253 2035 2090 1946 1877 2172 2098 1963 1783 1658 2252 1849 1954 2088 2164 2070 1945 13067 2199.9300000000 178 13067 13 11 2199.4800000000 2200.4500000000 0.9700000000 475 7329 1.0000000000 2 2 2199.9300000000 100.0000000000 11 100 61.8181818181 False False 67 58 53 62 59 76 65 68 60 58 54 4096305e-227b-4c61-950f-5e1837169053 NA A225003 101 True False False 1 13068 2243.3900000000 178 13068 48 48 2242.7800000000 2244.0900000000 1.3100000000 483 3304 0.9158878504 54 107 2243.3900000000 492.7420849154 48 100 2144.4791666666 False False 2035 3787 2650 1956 1993 2067 2162 2664 1786 2623 2294 1794 1921 1878 2367 3049 2743 2076 2596 2703 2555 2844 2289 2166 1586 2178 2336 1910 1818 1636 2046 1577 2125 2083 1758 2127 1807 2075 2016 2474 1318 1476 1859 1633 2169 2140 2102 1688 13069 2278.1400000000 178 13069 48 48 2277.4500000000 2278.6800000000 1.2300000000 492 1521 7.0000000000 1 1 2278.1400000000 100.0000000000 48 100 1415.1250000000 False False 1283 1228 1585 1372 1394 1353 1384 1491 1332 1487 1476 1475 1415 1531 1296 1338 1574 1669 1465 1399 1387 1567 1568 1341 1518 1466 1743 1479 1515 1053 1608 1253 1311 1478 1472 1549 1424 1442 1288 1412 967 1422 1436 1127 1491 1424 1189 1449 13070 2283.7100000000 178 13070 45 44 2283.0400000000 2284.6000000000 1.5600000000 493 2516 3.0000000000 1 1 2283.7100000000 100.0000000000 44 100 176.0000000000 False False 175 255 162 160 194 215 208 173 168 163 203 165 131 144 206 160 229 191 253 175 144 252 156 169 164 139 104 181 164 163 168 225 199 189 102 222 109 213 181 112 195 194 131 138 cdf15815-3903-4fe0-9548-093eea1d517f NA A234001 101 True False False 1 13071 2326.5000000000 178 13071 26 21 2325.7500000000 2327.3200000000 1.5700000000 505 0 0.6296296296 27 27 2326.4900000000 100.0000000000 21 100 141.1428571428 False False 106 98 101 256 175 98 64 302 153 123 185 69 210 63 135 104 73 262 71 96 220 13072 2352.1600000000 178 13072 26 23 2351.5800000000 2352.9200000000 1.3400000000 514 3639 0.7500000000 2 12 2352.0300000000 107.0877898985 23 100 103.0869565217 False False 125 214 218 82 92 195 77 64 65 90 90 93 84 74 79 97 129 69 61 78 64 129 102 13073 2595.9100000000 178 13073 16 13 2594.8500000000 2596.8400000000 1.9900000000 564 8572 1.0000000000 1 1 2595.9100000000 100.0000000000 13 100 70.3846153846 False False 80 118 64 62 57 68 76 56 65 79 72 65 53 13074 2616.6700000000 178 13074 47 47 2615.9800000000 2617.0900000000 1.1100000000 569 1143 16.0000000000 5 5 2616.6700000000 100.0000000000 47 100 1272.1489361702 False False 1290 1180 1278 1242 1265 1078 1130 1149 1314 1665 1134 1523 1217 1285 1605 1164 1202 1177 1107 1181 1567 1181 1539 1130 1191 1083 1465 1205 1461 1145 1216 1285 1492 1464 1238 1156 1053 1211 1485 1139 1132 1132 1201 1335 1331 1468 1300 13075 2619.5200000000 178 13075 12 11 2619.1600000000 2620.2400000000 1.0800000000 569 11361 1.0000000000 1 1 2619.5200000000 100.0000000000 11 100 822.8181818181 False False 313 1439 998 1309 967 378 969 235 640 571 1232 13076 2621.6600000000 178 13076 16 16 2621.3400000000 2622.4800000000 1.1400000000 569 15185 1.0000000000 1 1 2621.6600000000 100.0000000000 16 100 832.5000000000 False False 801 610 849 922 802 999 1027 1110 1037 779 666 962 727 699 620 710 13077 2798.9300000000 178 13077 58 53 2797.8600000000 2799.8200000000 1.9600000000 617 14018 1.0000000000 1 1 2798.9300000000 100.0000000000 53 100 226.1886792452 False False 218 119 290 212 165 198 149 298 320 194 255 119 379 59 263 307 123 448 97 195 302 192 253 252 235 305 216 332 179 91 209 293 136 61 270 307 310 210 168 244 256 335 199 220 329 185 176 193 77 444 296 223 82 13078 964.9900000000 179 13078 25 25 964.7000000000 965.5200000000 0.8200000000 7 6180 1.0000000000 1 1 964.9900000000 100.0000000000 25 100 68.5600000000 False False 89 67 76 66 66 69 83 59 68 66 72 73 72 76 56 62 65 72 63 71 69 56 53 77 68 13079 969.1300000000 179 13079 58 52 968.7000000000 969.8900000000 1.1900000000 8 3261 0.5000000000 2 8 969.1000000000 116.2578884453 52 100 98.0769230769 False False 95 86 69 82 105 92 187 91 141 119 93 127 105 97 100 75 104 172 95 80 67 105 77 75 119 106 98 99 91 77 99 81 62 59 64 105 114 109 80 130 115 105 92 150 108 61 72 85 108 84 108 80 13080 989.8700000000 179 13080 11 11 989.5500000000 990.2700000000 0.7200000000 11 9168 1.0000000000 1 1 989.8700000000 100.0000000000 11 100 69.7272727272 False False 59 89 61 57 68 54 72 56 100 98 53 13081 1014.5200000000 179 13081 11 10 1014.0400000000 1014.6800000000 0.6400000000 24 7919 1.0000000000 1 1 1014.5200000000 100.0000000000 10 100 71.1000000000 False False 64 83 59 66 83 79 72 63 79 63 13082 1030.4300000000 179 13082 52 51 1029.9600000000 1031.5500000000 1.5900000000 29 1783 0.5833333333 7 12 1030.4400000000 118.3662092404 51 100 144.9215686274 False False 162 181 70 195 133 72 100 225 79 143 190 193 189 212 209 121 163 71 100 259 83 83 138 72 221 192 253 67 158 124 224 144 168 113 71 151 88 148 127 111 72 103 183 216 168 151 92 241 115 63 184 13083 1063.9200000000 179 13083 12 12 1063.5700000000 1064.3400000000 0.7700000000 40 9443 0.3333333333 6 6 1064.2600000000 100.0000000000 12 100 73.5833333333 False False 63 65 105 73 52 94 98 65 64 63 71 70 13084 1112.5300000000 179 13084 51 47 1111.9100000000 1113.2800000000 1.3700000000 59 4781 1.0000000000 1 2 1112.5300000000 100.0000000000 47 100 92.4468085106 False False 103 88 110 93 56 91 70 77 91 71 123 64 117 166 112 57 90 125 154 83 78 97 110 115 103 71 84 103 127 91 90 74 119 62 92 83 124 59 94 106 60 64 71 120 70 69 68 13085 1132.7200000000 179 13085 37 30 1131.6300000000 1133.7400000000 2.1100000000 70 13395 1.0000000000 1 1 1132.7200000000 100.0000000000 30 100 87.3333333333 False False 61 174 65 75 103 100 59 66 98 105 103 83 102 89 66 55 90 111 105 92 123 93 100 90 74 72 58 77 74 57 645cbf67-e21b-4fec-bc91-9ee4f72ff2bb D114625 A114010 101 True False False 1 13086 1145.8000000000 179 13086 53 51 1145.4800000000 1146.4300000000 0.9500000000 72 4656 0.9629629629 22 27 1145.7600000000 147.6205803556 51 100 303.3333333333 False False 215 299 229 382 335 312 307 69 328 108 413 338 75 307 332 401 394 319 98 213 368 416 234 354 362 384 293 378 358 372 329 328 231 333 234 339 326 399 277 318 317 411 379 338 250 265 201 310 242 316 334 13087 1204.9500000000 179 13087 50 45 1204.3600000000 1205.6100000000 1.2500000000 95 4279 0.6666666666 2 3 1204.9500000000 100.0000000000 45 100 106.6666666666 False False 125 126 175 66 64 75 121 68 64 109 98 97 161 149 171 108 98 189 91 78 79 190 173 172 61 74 140 124 127 72 150 58 78 79 83 58 100 62 117 95 99 173 71 67 65 13088 1216.7800000000 179 13088 12 10 1215.9300000000 1217.0700000000 1.1400000000 99 8514 1.0000000000 1 1 1216.7800000000 100.0000000000 10 100 68.2000000000 False False 68 54 62 63 64 70 115 76 57 53 0be368dc-6de6-4927-aecf-e4bb2968a4a0 Benzoic acid Acid (Aromatic) M000347 101 no C7H6O2 InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) 65-85-0 ChEBI:30746 C00180 benzoate 17b178c8-9728-450b-a13a-7ccc5fc301c9 Benzoic acid, (1TMS) A128003 101 C10H14O2Si True False False 1 13089 1253.8000000000 179 13089 54 54 1253.1800000000 1254.4400000000 1.2600000000 114 12322 1.0000000000 1 1 1253.8000000000 100.0000000000 54 100 1128.9259259259 False False 1151 949 1278 1282 760 952 1138 1022 563 1189 1273 920 1188 821 1237 916 1234 962 1173 943 1117 1142 1366 994 1386 1371 1816 812 1330 1205 1181 1108 1281 1247 928 1199 947 1202 1465 1059 1099 970 1140 1543 384 1487 1565 1153 1021 1489 941 960 955 1148 13090 1259.9200000000 179 13090 16 14 1259.1900000000 1260.1700000000 0.9800000000 118 11119 1.0000000000 1 1 1259.9200000000 100.0000000000 14 100 87.1428571428 False False 68 155 56 68 65 78 73 63 75 193 69 70 125 62 13091 1262.3600000000 179 13091 42 42 1261.8100000000 1263.1100000000 1.3000000000 118 14957 1.0000000000 1 1 1262.3600000000 100.0000000000 42 100 426.9523809523 False False 126 743 237 117 195 319 978 103 137 239 588 1431 477 218 186 955 187 619 61 214 73 611 88 487 430 887 1110 673 178 418 193 915 187 137 527 288 264 124 157 490 1355 210 13092 1288.6400000000 179 13092 28 24 1288.0700000000 1289.2800000000 1.2100000000 128 3500 0.7500000000 2 4 1288.6100000000 122.4429084532 24 100 72.2500000000 False False 63 56 92 58 55 70 66 77 73 54 68 78 72 76 100 75 72 106 58 69 72 68 81 75 13093 1296.3900000000 179 13093 11 7 1295.9900000000 1296.7500000000 0.7600000000 130 7343 1.0000000000 2 2 1296.4100000000 100.0000000000 7 100 105.5714285714 False False 111 95 102 187 65 108 71 13094 1301.7800000000 179 13094 17 12 1300.9900000000 1302.5300000000 1.5400000000 132 5968 1.0000000000 1 1 1301.7800000000 100.0000000000 12 100 74.0833333333 False False 60 95 78 70 55 60 55 71 60 179 52 54 13095 1319.2500000000 179 13095 48 44 1318.8200000000 1319.7700000000 0.9500000000 140 3098 2.5000000000 2 2 1319.2400000000 100.0000000000 44 100 145.4090909090 False False 69 164 114 118 185 115 136 148 99 140 170 150 150 173 144 155 147 239 155 128 190 135 127 101 199 122 71 149 239 68 175 185 184 143 186 110 132 180 160 52 113 182 166 130 13096 1387.9300000000 179 13096 51 40 1387.3400000000 1388.4600000000 1.1200000000 170 7589 1.0000000000 1 1 1387.9300000000 100.0000000000 40 100 139.3750000000 False False 96 110 120 91 75 223 175 160 179 127 103 185 125 153 96 229 255 146 92 61 97 56 79 161 75 121 142 145 107 96 99 64 125 175 108 339 263 196 160 166 13097 1405.6600000000 179 13097 42 34 1405.1800000000 1406.2800000000 1.1000000000 180 4944 2.0000000000 1 1 1405.6600000000 100.0000000000 34 100 90.3529411764 False False 78 58 90 91 57 108 85 54 112 112 117 79 117 121 83 70 123 72 90 93 112 167 83 72 66 78 73 67 91 68 90 95 114 86 13098 1411.1000000000 179 13098 53 47 1410.5600000000 1411.5900000000 1.0300000000 182 2894 0.4285714285 1 7 1411.0400000000 218.5284703693 47 100 125.1063829787 False False 76 110 138 140 90 128 117 74 129 176 163 109 90 148 161 147 87 111 87 232 173 221 173 122 110 135 181 129 123 78 107 91 144 156 104 92 123 108 133 95 109 99 121 101 106 103 130 13099 1462.8600000000 179 13099 54 42 1460.9600000000 1463.3600000000 2.4000000000 206 14447 1.0000000000 1 1 1462.8600000000 100.0000000000 42 100 136.0476190476 False False 135 111 114 143 142 68 196 140 137 242 136 173 108 76 175 135 201 175 107 175 75 80 143 232 146 128 93 122 68 109 110 137 169 114 150 174 120 155 213 111 111 65 13100 1475.7200000000 179 13100 50 49 1475.3500000000 1476.4400000000 1.0900000000 211 656 76.0000000000 1 1 1475.7200000000 100.0000000000 49 100 578.8367346938 False False 211 408 301 403 456 513 286 275 506 1921 393 67 311 363 668 1981 408 233 362 210 363 2147 343 808 538 354 229 675 333 434 124 474 117 1557 714 541 313 448 248 1839 354 1250 367 422 190 385 568 1495 457 13101 1490.1800000000 179 13101 48 48 1489.8100000000 1490.6900000000 0.8800000000 217 6672 1.0000000000 1 2 1490.1600000000 246.6278805552 48 100 583.7708333333 False False 400 709 516 720 584 695 621 653 492 585 724 556 817 550 569 582 491 602 534 726 595 628 663 707 579 579 653 599 487 374 645 383 750 638 593 605 543 593 415 693 377 639 636 350 647 658 468 398 13102 1504.1600000000 179 13102 64 49 1503.2300000000 1504.9300000000 1.7000000000 223 5059 1.0000000000 1 1 1504.1600000000 100.0000000000 49 100 120.4489795918 False False 106 188 82 122 124 64 169 71 126 197 85 149 113 121 173 196 188 61 89 166 81 82 92 119 81 116 106 81 104 171 159 72 107 104 96 161 84 95 133 175 80 118 200 148 183 108 69 81 106 13103 1526.3700000000 179 13103 23 19 1525.4600000000 1526.9300000000 1.4700000000 234 1349 5.0000000000 2 2 1526.2800000000 100.0000000000 19 100 71.4210526315 False False 60 82 75 60 60 60 85 78 64 81 55 72 77 58 80 58 118 70 64 13104 1543.2200000000 179 13104 47 33 1542.5500000000 1543.8300000000 1.2800000000 244 4988 1.0000000000 2 3 1543.1300000000 108.7126513713 33 100 80.6060606060 False False 68 107 74 61 79 77 53 85 59 74 70 62 67 81 153 74 114 74 87 75 68 89 70 58 71 67 173 92 89 62 69 64 94 13105 1570.5800000000 179 13105 56 48 1569.8400000000 1571.9400000000 2.1000000000 256 86 10.0000000000 1 1 1570.5800000000 100.0000000000 48 100 164.6666666666 False False 92 212 80 141 104 157 123 196 120 153 135 131 218 139 168 322 125 361 259 183 219 304 131 140 184 206 108 363 180 129 137 91 139 121 164 166 134 188 111 215 82 159 160 84 145 162 149 114 13106 1596.4400000000 179 13106 48 40 1595.8400000000 1597.1000000000 1.2600000000 270 14924 1.0000000000 1 1 1596.4400000000 100.0000000000 40 100 73.1250000000 False False 78 67 82 67 53 70 73 77 67 69 78 70 85 111 85 61 75 80 90 80 80 82 62 76 57 89 65 58 101 65 56 78 82 65 73 62 63 55 59 79 46dd083d-bfd3-4ce1-b2d9-6c6d5fefd3d9 Benzoic acid, 4-hydroxy- Acid (Aromatic) M000463 101 C7H6O3 InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) 99-96-7 ChEBI:30763 C00156 268378c6-0982-40e1-96ac-1a26f13758a3 Benzoic acid, 4-hydroxy- (2TMS) A164003 101 C13H22O3Si2 2078-13-9 True False False 1 13107 1631.5000000000 179 13107 54 51 1631.0600000000 1631.7300000000 0.6700000000 284 3042 0.8000000000 7 10 1631.4900000000 1299.2117014760 51 100 486.5490196078 False False 267 652 72 496 609 146 523 945 154 611 899 716 277 574 368 401 693 742 685 187 138 600 81 401 370 511 92 660 575 311 277 742 567 207 423 305 92 611 269 260 72 741 716 1310 1314 648 728 675 178 104 819 13108 1641.8000000000 179 13108 20 17 1641.3500000000 1642.3100000000 0.9600000000 288 7322 1.0000000000 1 1 1641.8000000000 100.0000000000 17 100 86.0000000000 False False 69 71 64 67 115 64 108 72 55 93 99 75 98 88 93 114 117 13109 1644.8800000000 179 13109 37 30 1644.4900000000 1645.5800000000 1.0900000000 289 5948 1.0000000000 1 1 1644.8800000000 100.0000000000 30 100 142.2000000000 False False 132 136 118 116 190 128 78 108 169 124 205 171 286 92 144 72 155 161 156 174 103 127 87 194 147 92 120 127 269 85 13110 1707.7500000000 179 13110 62 53 1707.3000000000 1708.2800000000 0.9800000000 319 3498 2.0000000000 1 1 1707.7500000000 100.0000000000 53 100 126.9622641509 False False 131 165 124 127 113 113 127 85 163 82 99 140 65 144 161 98 131 129 142 122 152 164 92 59 139 142 144 169 117 138 128 139 143 116 130 148 125 137 143 143 151 135 85 132 69 106 140 153 101 111 151 135 131 13111 1713.6000000000 179 13111 21 18 1712.8100000000 1714.0500000000 1.2400000000 321 7620 1.0000000000 1 1 1713.6000000000 100.0000000000 18 100 63.3888888888 False False 62 59 57 74 60 68 67 75 71 67 70 67 56 51 58 57 58 64 13112 1745.4200000000 179 13112 15 15 1744.8200000000 1745.8700000000 1.0500000000 333 2237 1.0000000000 2 2 1746.0400000000 100.0000000000 15 100 68.5333333333 False False 84 63 69 56 55 56 51 55 98 76 90 65 90 60 60 13113 1761.0400000000 179 13113 60 49 1760.5800000000 1761.8800000000 1.3000000000 338 10511 1.0000000000 1 1 1761.0400000000 100.0000000000 49 100 150.1428571428 False False 94 234 81 218 160 128 143 115 123 144 227 108 164 156 199 146 237 156 172 75 80 183 202 161 220 74 163 149 154 133 215 140 135 184 150 65 184 102 181 202 194 161 156 97 144 140 71 115 122 15f90638-dcf1-4922-afb2-baf5ea308c8c Cinnamic acid, 4-hydroxy-, cis- Acid (Phenylpropanoic) M000587 101 Z- C9H8O3 InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3- ChEBI:17450 C06738 c4333f3e-2651-480f-a88e-d6987eeb0342 Cinnamic acid, 4-hydroxy-, cis- (2TMS) A180006 101 C15H24O3Si2 True False False 1 13114 1789.5900000000 179 13114 53 50 1789.4000000000 1790.1300000000 0.7300000000 345 2692 0.7142857142 5 14 1789.5900000000 283.0343548475 50 100 1265.9600000000 False False 420 766 227 1454 1146 1785 1469 1209 1302 1789 1298 144 1659 1634 1520 1670 1389 115 464 1178 1187 919 1992 1319 1691 1018 1506 1225 1415 1379 1604 518 1371 578 1935 1471 1546 1359 1566 1106 1920 1519 1595 1104 1366 483 1215 1724 1626 1403 13115 1802.4200000000 179 13115 52 46 1801.4100000000 1803.0200000000 1.6100000000 347 13221 1.0000000000 1 1 1802.4200000000 100.0000000000 46 100 322.0434782608 False False 174 231 431 394 144 243 503 676 305 264 128 408 682 266 384 201 153 218 687 323 481 418 160 288 485 251 294 125 220 114 596 299 235 231 306 159 641 286 326 127 235 258 309 482 418 255 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 13116 1811.5600000000 179 13116 48 48 1811.2800000000 1812.4500000000 1.1700000000 348 162 0.9237288135 65 118 1811.6000000000 610.0917457127 48 100 4787.5625000000 False False 4582 4607 4785 4247 4624 4224 4654 4784 4833 5460 4631 4277 4610 4656 6803 4661 4743 4675 4784 4738 6063 4721 4911 4733 4555 4395 4551 4583 4470 4514 4268 4611 5792 4670 4989 4693 4614 4751 6070 4737 5461 4314 4645 4615 4682 4672 5166 4179 13117 1815.5900000000 179 13117 30 30 1814.5200000000 1816.2600000000 1.7400000000 348 163 0.8461538461 30 39 1815.5500000000 396.7658521977 30 100 3374.8666666666 False False 4075 365 3977 2834 3389 2822 3703 4025 3545 2775 3832 3758 4149 3764 3553 3255 3800 4240 1005 3976 2789 3750 2317 3760 3963 3525 3324 3704 3610 3662 13118 1848.5200000000 179 13118 34 28 1847.6500000000 1849.3300000000 1.6800000000 362 2166 3.5000000000 2 2 1848.4800000000 109.4764350960 28 100 104.7142857142 False False 67 287 82 62 67 59 113 93 87 67 72 500 118 57 153 107 59 59 62 105 119 103 118 53 70 63 67 63 13119 1874.6600000000 179 13119 38 32 1874.2100000000 1875.4000000000 1.1900000000 372 776 6.0000000000 1 1 1874.6600000000 100.0000000000 32 100 104.8437500000 False False 116 252 126 80 96 56 64 61 96 362 254 76 63 96 57 62 129 65 75 195 109 100 70 71 75 93 67 115 63 72 82 57 13120 1888.4400000000 179 13120 66 48 1887.6400000000 1889.3200000000 1.6800000000 376 11064 1.0000000000 1 1 1888.4400000000 100.0000000000 48 100 133.0625000000 False False 157 285 97 183 124 119 111 158 168 61 83 120 115 122 153 124 136 266 307 116 91 169 136 155 146 85 92 119 136 163 93 96 148 139 121 92 116 75 162 149 143 57 145 116 178 74 107 79 13121 1917.5300000000 179 13121 68 47 1916.6400000000 1918.9200000000 2.2800000000 387 2764 3.0000000000 1 1 1917.5300000000 100.0000000000 47 100 122.2765957446 False False 162 319 90 99 111 116 91 131 72 109 155 120 131 103 76 104 116 134 110 79 171 118 144 122 143 118 117 127 160 96 152 93 59 118 165 108 119 128 163 76 123 112 160 113 116 75 123 13122 1931.3500000000 179 13122 52 49 1930.5500000000 1931.7800000000 1.2300000000 391 13603 1.0000000000 1 1 1931.3500000000 100.0000000000 49 100 271.3877551020 False False 277 486 326 310 213 294 239 309 207 224 84 294 216 348 285 297 323 634 272 182 338 244 276 279 313 229 287 256 287 215 222 267 314 202 336 293 253 225 283 265 233 183 239 293 173 232 306 224 211 13123 1939.9000000000 179 13123 48 48 1938.8800000000 1940.4400000000 1.5600000000 397 1380 0.5000000000 2 10 1939.8700000000 575.6231780240 48 100 1773.0833333333 False False 2508 3464 2133 1097 1739 1469 2489 2884 624 257 1757 1435 2459 938 351 3395 1870 3516 3421 4071 264 3361 584 2183 2290 3286 751 3180 970 2157 1099 2017 250 975 1048 2286 945 2942 193 2783 151 1589 1677 1964 2095 747 163 1281 0c1bff2d-2cf7-4fc1-9f76-3268c2c7f783 Cinnamic acid, 4-hydroxy-, trans- Acid (Phenylpropanoic) M000117 101 E- C9H8O3 InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ 501-98-4 ChEBI:32374 C00811 4-Coumarate 1ef40969-7c28-45f0-b509-5b0dd56a5191 Cinnamic acid, 4-hydroxy-, trans- (2TMS) A195001 101 C15H24O3Si2 True False False 1 13124 1943.8000000000 179 13124 54 53 1943.3000000000 1944.6200000000 1.3200000000 398 5654 0.6666666666 2 3 1943.8300000000 347.4925601484 53 100 978.1132075471 False False 325 81 186 1556 774 1116 559 213 510 1585 2757 196 1063 600 1546 853 1815 1426 505 593 347 253 376 116 2920 491 2316 365 490 310 1719 616 1674 356 1304 347 2726 1144 1756 587 1525 236 2481 582 1578 194 770 710 310 422 1788 1827 945 13125 1986.6200000000 179 13125 39 28 1985.3600000000 1987.1600000000 1.8000000000 411 704 4.0000000000 1 1 1986.6200000000 100.0000000000 28 100 80.7500000000 False False 71 128 73 64 67 87 69 89 72 102 70 97 81 109 132 83 67 81 75 107 66 66 76 76 82 66 51 54 13126 1997.4600000000 179 13126 50 47 1996.8700000000 1998.2400000000 1.3700000000 413 534 24.0000000000 1 1 1997.4600000000 100.0000000000 47 100 201.0638297872 False False 307 736 401 142 150 167 240 236 76 145 220 152 156 113 131 224 439 204 191 67 172 308 182 282 135 197 183 253 181 206 169 172 175 139 149 130 140 186 239 61 183 228 321 179 150 118 115 13127 2070.7700000000 179 13127 41 30 2069.7400000000 2071.6700000000 1.9300000000 438 2862 3.0000000000 1 2 2070.8000000000 110.4813834002 30 100 72.3666666666 False False 56 127 67 86 65 67 74 73 66 72 57 69 73 80 81 71 93 67 74 67 64 57 55 63 91 75 84 56 80 61 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 13128 2078.5000000000 179 13128 48 48 2077.8500000000 2078.9200000000 1.0700000000 441 3994 0.8066298342 115 181 2078.5000000000 419.7709681500 48 100 1576.3125000000 False False 865 1933 811 1641 1571 1422 2137 1749 1466 1450 1546 1566 1875 1811 1235 2318 832 1871 1978 2123 1322 2061 1394 1866 2019 1941 1474 2113 1602 1143 1507 849 1348 1319 1746 1878 1741 1653 1249 2145 1008 1638 1472 869 1660 1569 1032 1845 3986a1be-a670-4b06-833b-e17253079fd8 Ferulic acid, E- Acid (Phenylpropanoic) M000009 101 E- C10H10O4 InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ 537-98-4 ChEBI:17620 C01494 ferulate 0ae47e69-3fa6-471b-bfdf-af84e4d3201f Ferulic acid, trans- (2TMS) A210001 101 C16H26O4Si2 True False False 1 13129 2096.8200000000 179 13129 56 50 2096.1300000000 2097.3200000000 1.1900000000 446 5383 0.3125000000 12 16 2096.8200000000 154.4905072236 50 100 272.5000000000 False False 420 459 293 267 281 220 242 264 199 321 269 142 293 291 269 151 331 131 295 284 292 222 353 362 357 275 306 267 293 310 274 322 216 366 270 213 271 282 255 195 255 335 148 306 253 369 184 224 170 258 13130 2136.7200000000 179 13130 48 48 2136.0900000000 2137.2900000000 1.2000000000 457 13928 1.0000000000 1 1 2136.7200000000 100.0000000000 48 100 1237.9791666666 False False 1414 861 1294 1233 1311 1409 1216 1377 1339 1478 1346 1398 1108 1408 1225 1059 1257 1123 1183 975 1339 1051 1176 995 1399 1276 1165 1108 1299 1210 1252 1296 1228 1311 1221 1208 1232 1410 1216 1032 1070 1342 1325 1201 1463 1260 1233 1091 13131 2199.9300000000 179 13131 49 36 2198.9700000000 2200.8000000000 1.8300000000 475 7329 1.0000000000 1 2 2199.9300000000 124.4141390996 36 100 72.7777777777 False False 80 74 96 75 74 78 58 73 59 63 82 73 68 65 65 95 87 84 89 67 70 52 79 76 77 89 68 65 54 69 70 61 61 58 84 82 13132 2233.0800000000 179 13132 8 8 2232.9400000000 2233.4800000000 0.5400000000 481 5704 1.0000000000 1 1 2233.0800000000 100.0000000000 8 100 418.5000000000 False False 307 66 1432 1116 162 52 157 56 4096305e-227b-4c61-950f-5e1837169053 NA A225003 101 True False False 1 13133 2243.3900000000 179 13133 48 48 2243.1200000000 2244.0100000000 0.8900000000 483 3304 0.9158878504 1 107 2243.3900000000 53201.4506746151 48 100 231042.7708333330 False False 209358 409167 270503 206245 223100 215740 237525 281902 199490 276122 235579 196235 216069 216260 258000 318296 294481 233257 272839 268940 272062 306322 238133 226176 158246 257064 237187 199459 218032 177581 213027 162460 227182 230039 215361 223049 199146 215756 238276 270874 139635 161492 214453 176631 226281 237109 237426 172486 13134 2261.9500000000 179 13134 25 21 2261.3700000000 2262.6200000000 1.2500000000 490 8445 1.0000000000 1 1 2261.9500000000 100.0000000000 21 100 180.9523809523 False False 250 75 545 142 141 367 227 122 247 60 82 75 283 81 156 178 297 70 142 89 171 13135 2269.5300000000 179 13135 22 15 2269.1200000000 2270.6700000000 1.5500000000 491 12299 1.0000000000 1 1 2269.5300000000 100.0000000000 15 100 113.4666666666 False False 85 250 80 63 250 94 61 107 68 114 86 76 208 80 80 13136 2278.0800000000 179 13136 49 49 2277.2000000000 2278.5600000000 1.3600000000 492 1495 22.0000000000 1 1 2278.0800000000 100.0000000000 49 100 973.0204081632 False False 945 765 929 998 1074 1060 917 1139 1055 1020 1104 975 943 1076 955 1035 1052 940 1070 973 991 1104 1035 1072 837 1125 1124 958 1003 844 1045 992 920 1036 989 1082 1140 1000 938 852 755 68 871 899 801 1117 1126 889 1040 13137 2283.5500000000 179 13137 51 47 2282.7500000000 2284.5500000000 1.8000000000 493 13351 1.0000000000 1 1 2283.5500000000 100.0000000000 47 100 149.0000000000 False False 285 88 114 169 161 103 502 119 164 135 123 68 203 116 196 134 238 147 111 174 170 96 149 243 127 141 212 93 158 68 386 106 131 85 135 143 116 92 128 74 145 95 98 136 179 86 61 13138 2290.1300000000 179 13138 53 49 2289.3600000000 2290.7600000000 1.4000000000 497 6678 1.0000000000 1 1 2290.1300000000 100.0000000000 49 100 793.8367346938 False False 1118 81 124 435 1257 109 347 3078 1158 909 61 524 2578 65 2099 70 1384 534 233 2070 296 550 248 704 746 817 1613 719 1470 386 1103 732 3045 488 591 156 231 123 173 433 308 110 67 1500 339 199 364 2844 309 13139 2305.0800000000 179 13139 25 22 2304.5700000000 2305.7500000000 1.1800000000 501 4643 0.6666666666 2 3 2305.2000000000 265.3517500012 22 100 220.0454545454 False False 246 122 617 108 180 444 305 156 293 115 73 283 110 240 239 515 81 78 61 188 85 302 cdf15815-3903-4fe0-9548-093eea1d517f NA A234001 101 True False False 1 13140 2326.5700000000 179 13140 55 55 2325.8200000000 2327.0100000000 1.1900000000 505 0 0.6296296296 4 27 2326.4900000000 3649.5896710526 55 100 2687.6727272727 False False 4799 2678 1157 1496 3654 1590 766 168 9339 6377 3597 562 236 2250 11013 1390 5622 876 4788 1571 1586 7860 803 1575 2005 2232 2426 2001 8249 1826 340 3907 1042 3831 294 2313 9272 1536 1447 429 1374 594 1687 451 1330 1229 947 2532 4177 1534 609 2725 8121 1067 542 13141 2352.1800000000 179 13141 24 20 2351.4500000000 2352.7500000000 1.3000000000 514 3660 3.6666666666 2 3 2352.0900000000 101.0134625899 20 100 88.2500000000 False False 105 228 185 82 63 54 68 56 150 67 73 76 56 78 74 53 75 60 85 77 13142 2381.2400000000 179 13142 36 27 2380.4400000000 2382.2900000000 1.8500000000 521 11712 1.0000000000 1 1 2381.2400000000 100.0000000000 27 100 76.8518518518 False False 76 84 76 91 62 89 84 72 102 63 106 84 65 74 72 59 114 102 74 86 53 62 63 71 66 54 71 13143 2450.1800000000 179 13143 7 7 2449.9200000000 2450.6200000000 0.7000000000 537 2373 2.0000000000 1 1 2450.1800000000 100.0000000000 7 100 76.2857142857 False False 85 67 62 122 60 65 73 13144 2548.0400000000 179 13144 31 21 2546.9300000000 2548.9400000000 2.0100000000 555 15288 1.0000000000 1 1 2548.0400000000 100.0000000000 21 100 70.5238095238 False False 56 64 64 61 72 60 89 98 60 73 107 64 55 78 62 54 104 66 66 61 67 13145 2577.1400000000 179 13145 7 7 2576.7900000000 2577.4100000000 0.6200000000 561 13948 1.0000000000 1 1 2577.1400000000 100.0000000000 7 100 75.8571428571 False False 60 59 100 56 94 83 79 13146 2601.8000000000 179 13146 44 33 2600.7100000000 2602.8000000000 2.0900000000 566 7401 1.0000000000 1 1 2601.8000000000 100.0000000000 33 100 68.6666666666 False False 73 52 69 73 63 55 76 58 81 81 73 62 88 75 71 63 57 71 71 67 54 68 70 81 65 78 73 58 52 77 74 69 68 13147 2616.7000000000 179 13147 47 47 2615.9800000000 2617.1800000000 1.2000000000 569 1133 50.0000000000 1 1 2616.7000000000 100.0000000000 47 100 997.0212765957 False False 996 919 980 870 911 868 880 924 1240 1229 853 924 926 1092 1243 923 983 898 888 944 1091 909 1154 916 837 832 1161 944 1050 925 933 1001 1253 1202 1021 918 1007 886 1122 888 867 928 972 1189 1014 1150 1199 13148 2619.7100000000 179 13148 15 15 2618.9900000000 2620.2900000000 1.3000000000 569 9888 1.0000000000 1 1 2619.7100000000 100.0000000000 15 100 726.5333333333 False False 162 1058 919 372 1078 820 353 1030 972 511 493 767 471 898 994 13149 2621.7000000000 179 13149 17 17 2621.3400000000 2622.4700000000 1.1300000000 569 1193 2.3333333333 3 3 2621.7000000000 100.0000000000 17 100 619.2352941176 False False 391 488 608 602 736 745 740 855 708 600 289 707 695 764 569 521 509 13150 2677.1400000000 179 13150 12 10 2676.0700000000 2677.6100000000 1.5400000000 586 12365 1.0000000000 1 1 2677.1400000000 100.0000000000 10 100 78.2000000000 False False 77 55 75 83 111 81 56 60 83 101 13151 2763.4500000000 179 13151 19 14 2762.3200000000 2764.3800000000 2.0600000000 609 11023 1.0000000000 1 1 2763.4500000000 100.0000000000 14 100 80.1428571428 False False 67 106 93 87 72 96 63 75 61 80 60 67 56 139 13152 2786.2500000000 179 13152 72 55 2785.4400000000 2787.2300000000 1.7900000000 615 13464 1.0000000000 1 1 2786.2500000000 100.0000000000 55 100 135.3818181818 False False 151 92 185 172 131 155 103 80 150 220 112 129 73 147 75 160 171 136 231 93 103 142 107 108 144 160 161 145 170 203 128 140 133 118 101 81 138 187 169 130 145 113 175 140 94 166 110 75 81 137 113 187 166 122 88 92539660-12ad-4c0d-9dea-43d836c92998 NA A279007 101 True False False 1 13153 2798.7500000000 179 13153 55 55 2798.1200000000 2799.1100000000 0.9900000000 617 425 0.7857142857 3 28 2798.7500000000 2855.6082435930 55 100 21499.2000000000 False False 19651 12163 24609 23136 19230 19028 17635 4743 27544 28982 17297 22361 10591 35110 2588 25089 34113 11792 42925 11655 20494 28453 20045 21351 29227 27604 30164 20865 36689 15567 8658 24048 30691 19379 8396 31797 25459 29084 18955 14875 22950 24045 28490 19118 17426 25722 19410 3270 18892 18886 6807 37276 35404 23639 9078 13154 2817.4200000000 179 13154 55 47 2816.8000000000 2818.0900000000 1.2900000000 620 5131 1.0000000000 1 1 2817.4200000000 100.0000000000 47 100 320.3617021276 False False 559 290 195 161 401 105 111 799 769 380 303 576 188 690 76 615 149 224 604 155 124 295 506 252 205 670 284 407 145 394 302 760 179 274 94 112 153 73 196 183 101 129 402 164 390 799 114 13155 2826.1900000000 179 13155 59 53 2825.5100000000 2827.2300000000 1.7200000000 625 5612 0.7500000000 2 4 2826.2000000000 791.2177823615 53 100 371.4528301886 False False 562 246 235 223 627 115 249 62 603 969 230 106 79 470 274 271 761 99 1004 118 298 385 451 344 652 590 601 188 624 299 122 364 470 283 692 771 427 386 105 107 112 189 109 518 467 215 168 617 308 79 362 746 335 13156 2846.6700000000 179 13156 19 13 2845.8400000000 2847.5900000000 1.7500000000 630 8026 1.0000000000 1 1 2846.6700000000 100.0000000000 13 100 81.8461538461 False False 57 103 111 57 80 61 68 66 75 64 90 81 151 13157 2855.8700000000 179 13157 11 11 2855.3000000000 2856.6200000000 1.3200000000 634 11971 1.0000000000 1 1 2855.8700000000 100.0000000000 11 100 70.0909090909 False False 61 59 72 65 73 71 57 69 88 57 99 13158 2869.1800000000 179 13158 61 49 2867.9700000000 2870.4400000000 2.4700000000 637 6327 0.4000000000 3 5 2869.1200000000 643.7420811388 49 100 256.7755102040 False False 316 122 131 176 439 88 525 601 230 254 110 104 564 67 690 97 165 322 288 147 419 518 304 82 416 216 59 316 238 230 389 585 285 279 86 89 125 133 319 316 161 96 348 254 69 200 416 139 59 13159 964.8200000000 180 13159 9 9 964.5900000000 965.2900000000 0.7000000000 7 14337 1.0000000000 1 1 964.8200000000 100.0000000000 9 100 61.5555555555 False False 70 56 67 57 65 67 51 51 70 13160 1030.2600000000 180 13160 7 7 1030.1600000000 1030.6700000000 0.5100000000 29 13001 1.0000000000 1 1 1030.2600000000 100.0000000000 7 100 62.2857142857 False False 63 57 59 63 60 64 70 13161 1145.7400000000 180 13161 36 32 1145.2000000000 1146.3500000000 1.1500000000 72 5463 1.0000000000 1 2 1145.7300000000 115.8817773924 32 100 70.1875000000 False False 61 59 65 89 80 69 70 72 72 58 61 86 88 80 81 85 64 70 77 67 66 72 70 61 53 64 75 71 58 71 62 69 13162 1152.9600000000 180 13162 26 18 1152.5100000000 1153.5500000000 1.0400000000 74 6087 1.0000000000 1 1 1152.9600000000 100.0000000000 18 100 85.5555555555 False False 90 108 62 87 91 78 63 70 76 101 157 97 89 76 87 79 56 73 13163 1253.6500000000 180 13163 58 54 1252.8200000000 1254.5000000000 1.6800000000 114 10154 1.0000000000 1 1 1253.6500000000 100.0000000000 54 100 187.7777777777 False False 175 219 144 209 158 162 168 180 168 153 186 138 212 159 166 124 201 109 194 178 180 206 249 156 203 259 273 91 252 170 211 203 195 208 189 245 180 216 231 187 154 169 191 256 75 233 270 221 205 186 166 158 141 208 13164 1262.3300000000 180 13164 35 33 1261.8200000000 1262.9700000000 1.1500000000 118 2047 0.5000000000 1 4 1262.3600000000 201.5076817322 33 100 155.9090909090 False False 195 72 88 95 298 83 83 183 462 121 73 60 314 76 180 85 60 104 129 140 262 242 219 126 72 309 160 76 66 76 164 396 76 13165 1280.2600000000 180 13165 28 24 1279.8600000000 1280.7800000000 0.9200000000 126 12602 1.0000000000 1 1 1280.2600000000 100.0000000000 24 100 73.0000000000 False False 52 83 84 71 56 97 56 69 75 64 75 64 75 80 61 60 82 72 89 80 67 122 57 61 13166 1296.4200000000 180 13166 11 10 1296.1000000000 1296.6400000000 0.5400000000 130 1991 0.5000000000 6 10 1296.3600000000 119.6947784114 10 100 140.9000000000 False False 212 138 241 294 68 61 63 67 158 107 3ddb011e-f3a6-45b6-a2d2-77b2a6e8936e Nicotinic acid Acid (N-heterocycle) M000457 101 C6H5NO2 InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) 59-67-6 ChEBI:15940 C00253 nicotinate 2213962b-6eee-49b2-b678-169c6a1ee3f4 Nicotinic acid (1TMS) A133004 101 C9H13NO2Si 25436-37-7 True False False 1 13167 1302.4400000000 180 13167 56 55 1302.0300000000 1303.1100000000 1.0800000000 132 11781 1.0000000000 1 4 1302.4300000000 123.7168069665 55 100 523.5090909090 False False 611 861 411 622 518 444 662 398 481 76 456 651 297 595 539 541 614 549 100 793 445 596 523 565 316 760 620 663 329 507 580 569 589 641 587 545 757 675 378 544 573 518 236 600 657 78 513 558 701 664 775 122 446 484 460 13168 1330.5600000000 180 13168 62 52 1329.8000000000 1331.7000000000 1.9000000000 146 13574 1.0000000000 1 1 1330.5600000000 100.0000000000 52 100 102.9615384615 False False 92 117 72 99 143 70 112 113 70 87 147 139 130 60 75 148 139 108 76 58 57 105 77 128 57 100 107 118 69 97 123 127 81 97 122 87 133 82 83 83 131 90 112 233 182 91 58 79 87 64 63 176 13169 1462.9800000000 180 13169 57 46 1462.3600000000 1463.5100000000 1.1500000000 206 1020 2.0000000000 2 2 1462.9900000000 100.0000000000 46 100 124.6956521739 False False 69 161 116 155 125 147 132 94 168 176 126 141 119 107 250 98 128 185 201 161 241 110 100 123 173 119 80 87 70 122 108 69 75 111 91 108 124 203 57 115 135 59 154 85 73 85 13170 1466.9600000000 180 13170 12 12 1466.7100000000 1467.4000000000 0.6900000000 209 4879 1.0000000000 3 3 1467.0000000000 100.0000000000 12 100 63.5000000000 False False 63 52 85 63 60 67 60 57 57 65 72 61 13171 1475.8400000000 180 13171 42 34 1474.7800000000 1476.5500000000 1.7700000000 211 615 0.8000000000 9 15 1475.8300000000 247.5337618691 34 100 115.4705882352 False False 67 72 74 83 82 62 62 323 55 69 84 79 317 58 55 315 67 121 65 76 80 60 80 71 283 95 64 72 260 207 71 76 234 87 13172 1490.1000000000 180 13172 70 43 1488.8600000000 1490.9000000000 2.0400000000 217 11899 1.0000000000 1 1 1490.1000000000 100.0000000000 43 100 98.3023255813 False False 71 88 82 101 93 122 100 100 56 101 132 103 104 105 97 84 81 155 99 82 102 119 72 104 75 124 98 97 109 114 118 94 104 92 82 98 77 97 100 102 101 104 88 13173 1546.2100000000 180 13173 11 10 1545.6800000000 1546.5900000000 0.9100000000 245 7264 1.0000000000 1 2 1546.2200000000 100.0000000000 10 100 93.5000000000 False False 134 73 89 126 66 141 114 63 53 76 13174 1570.4800000000 180 13174 44 34 1569.7800000000 1571.0900000000 1.3100000000 256 58 0.4000000000 7 15 1570.4500000000 198.0884179393 34 100 86.5588235294 False False 64 56 81 69 96 68 92 69 91 127 155 118 86 97 122 68 75 85 163 102 60 69 74 71 67 66 106 72 119 81 71 82 66 55 13175 1613.5000000000 180 13175 50 43 1612.9200000000 1613.9200000000 1.0000000000 276 12946 1.0000000000 1 1 1613.5000000000 100.0000000000 43 100 124.0000000000 False False 91 132 118 73 87 126 91 54 139 146 118 154 151 95 180 118 99 141 119 151 110 79 164 123 125 94 142 107 106 87 196 147 120 111 124 137 164 143 194 99 140 94 143 13176 1631.4800000000 180 13176 40 35 1630.8400000000 1632.0600000000 1.2200000000 284 3051 0.3846153846 9 13 1631.4900000000 281.2227043661 35 100 124.4285714285 False False 126 96 109 121 179 125 186 137 84 65 78 157 151 116 98 65 77 112 143 111 62 174 99 113 64 129 65 139 151 232 266 119 135 113 158 13177 1707.7800000000 180 13177 22 21 1707.4700000000 1708.1400000000 0.6700000000 319 6072 1.0000000000 1 1 1707.7800000000 100.0000000000 21 100 64.9047619047 False False 70 62 69 65 70 57 58 54 65 66 67 70 58 78 60 59 79 55 61 73 67 13178 1713.4000000000 180 13178 34 25 1712.7300000000 1714.1700000000 1.4400000000 321 10134 1.0000000000 1 1 1713.4000000000 100.0000000000 25 100 64.1600000000 False False 66 61 65 62 62 64 61 61 73 64 59 75 75 60 69 67 70 55 56 56 55 67 81 60 60 13179 1789.6400000000 180 13179 55 48 1789.2200000000 1790.3800000000 1.1600000000 345 8730 1.0000000000 1 1 1789.6400000000 100.0000000000 48 100 249.0416666666 False False 95 132 91 269 200 273 285 251 243 364 219 272 269 324 331 281 59 223 263 203 373 164 338 209 250 201 277 282 278 116 268 130 374 214 281 194 323 228 360 257 349 256 255 83 281 339 349 278 13180 1800.3000000000 180 13180 8 7 1800.1300000000 1800.5400000000 0.4100000000 347 12605 1.0000000000 1 1 1800.3000000000 100.0000000000 7 100 64.8571428571 False False 62 62 58 60 83 70 59 13181 1802.6900000000 180 13181 22 20 1801.8800000000 1803.2900000000 1.4100000000 347 11214 1.0000000000 1 1 1802.6900000000 100.0000000000 20 100 129.6500000000 False False 81 107 143 225 83 101 234 149 200 154 111 76 143 101 167 62 88 140 132 96 13182 1811.5900000000 180 13182 48 48 1811.3300000000 1812.5000000000 1.1700000000 348 203 21.2000000000 3 5 1811.5900000000 139.9456191467 48 100 1001.3750000000 False False 935 924 917 912 901 939 914 914 1197 1436 932 873 923 1129 1453 929 939 866 872 894 1201 905 1286 922 878 870 976 862 926 910 883 919 1246 1103 1029 910 998 921 1359 977 1255 878 913 953 949 978 1220 1040 13183 1815.7200000000 180 13183 31 30 1814.9100000000 1816.8200000000 1.9100000000 348 13559 1.0000000000 1 1 1815.7200000000 100.0000000000 30 100 530.2333333333 False False 618 141 535 173 494 125 498 650 725 250 581 529 674 822 479 483 762 518 509 503 775 560 661 508 687 613 425 533 700 376 13184 1848.5300000000 180 13184 54 47 1847.7200000000 1849.1300000000 1.4100000000 362 2150 0.1851851851 5 54 1848.5500000000 367.6526884384 47 100 156.4042553191 False False 169 535 232 68 101 118 58 126 78 188 79 64 154 175 147 123 970 225 76 115 238 98 97 170 117 80 130 204 243 85 193 243 87 81 114 101 62 150 103 113 99 92 176 118 109 130 117 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 13185 1857.6600000000 180 13185 58 46 1856.9900000000 1858.0800000000 1.0900000000 365 2299 0.2000000000 11 20 1857.6100000000 340.4925878379 46 100 160.9130434782 False False 210 513 230 102 105 86 113 78 225 114 68 120 96 203 127 876 173 105 136 266 113 112 134 105 81 121 178 177 64 191 264 77 106 140 99 92 236 133 142 96 84 174 96 168 157 116 13186 1874.7200000000 180 13186 49 38 1874.1800000000 1875.7600000000 1.5800000000 372 734 0.1206896551 22 58 1874.7800000000 254.6799889743 38 100 115.5263157894 False False 150 294 152 53 88 59 102 77 63 75 98 70 109 487 294 69 66 129 93 146 55 73 98 245 116 63 109 92 72 59 111 79 82 120 85 85 99 73 13187 1900.0700000000 180 13187 73 54 1899.2600000000 1901.1200000000 1.8600000000 382 12846 1.0000000000 1 1 1900.0700000000 100.0000000000 54 100 93.9074074074 False False 101 125 74 69 110 91 70 54 121 98 79 117 64 98 63 68 87 100 102 108 84 96 75 98 83 57 121 124 116 74 107 134 107 106 81 87 109 90 94 90 81 112 125 77 115 69 71 74 113 100 73 104 120 105 13188 1931.0800000000 180 13188 52 37 1929.8500000000 1932.0800000000 2.2300000000 391 11326 1.0000000000 1 1 1931.0800000000 100.0000000000 37 100 81.4594594594 False False 94 125 90 68 87 78 78 76 64 82 142 81 82 79 84 76 63 80 86 92 69 80 90 84 71 91 75 59 60 66 59 79 115 91 74 77 67 13189 1939.8500000000 180 13189 41 41 1939.3900000000 1940.6600000000 1.2700000000 397 1380 0.5000000000 8 10 1939.8700000000 146.0605689365 41 100 480.4390243902 False False 620 470 286 415 401 592 663 144 438 384 625 260 827 450 859 781 945 94 812 163 503 563 720 230 765 264 485 334 549 254 257 563 267 651 709 419 449 459 514 197 317 13190 1943.7200000000 180 13190 32 32 1943.1600000000 1944.5700000000 1.4100000000 398 13858 1.0000000000 1 1 1943.7200000000 100.0000000000 32 100 205.1562500000 False False 154 139 189 97 269 415 167 128 211 299 213 96 471 356 53 60 258 102 245 157 455 122 204 200 381 238 56 61 102 237 306 124 13191 1997.5100000000 180 13191 37 29 1996.6000000000 1998.3700000000 1.7700000000 413 459 0.2142857142 19 28 1997.4400000000 143.4256048145 29 100 84.9655172413 False False 114 220 117 73 59 73 77 66 68 66 74 155 75 70 113 90 97 63 71 64 86 68 60 60 74 59 80 92 80 13192 2070.7800000000 180 13192 55 46 2069.9400000000 2071.7600000000 1.8200000000 438 2855 3.0000000000 1 1 2070.7800000000 100.0000000000 46 100 106.5217391304 False False 116 189 92 123 105 84 131 111 112 89 96 108 117 72 126 118 133 115 112 86 121 124 126 121 115 124 136 118 83 115 92 67 68 59 70 79 98 84 126 109 117 111 118 99 78 107 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 13193 2078.5200000000 180 13193 48 47 2077.9900000000 2078.9100000000 0.9200000000 441 3994 0.8066298342 179 181 2078.5000000000 111.3477950082 47 100 425.1914893617 False False 202 468 422 445 398 565 483 421 361 366 486 584 444 396 596 211 563 557 538 337 547 355 468 516 528 431 500 428 314 403 226 328 368 450 520 482 442 325 617 259 446 419 242 363 442 231 491 565ff3af-8afa-4ee9-9fc4-6b119784a5bb Uric acid Purine M000699 101 C5H4N4O3 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 69-93-2 ChEBI:17775 C00366 urate 18c9bf1b-a685-4b88-bab4-8661b23bf501 Uric acid (4TMS) A211006 101 C17H36N4O3Si4 True False False 1 13194 2089.8500000000 180 13194 23 19 2088.8400000000 2090.3500000000 1.5100000000 445 859 0.0952380952 56 63 2089.1400000000 155.0736464858 19 100 78.4210526315 False False 117 177 61 74 58 53 68 66 85 115 68 60 63 60 60 82 82 73 68 13195 2096.8000000000 180 13195 33 20 2095.9500000000 2097.8600000000 1.9100000000 446 10923 1.0000000000 1 1 2096.8000000000 100.0000000000 20 100 72.2500000000 False False 91 91 68 67 69 77 68 77 60 77 90 52 60 71 82 77 61 64 70 73 13196 2130.2900000000 180 13196 14 14 2130.0800000000 2130.8800000000 0.8000000000 456 14464 1.0000000000 1 1 2130.2900000000 100.0000000000 14 100 63.5000000000 False False 71 66 51 58 73 66 57 65 56 63 78 53 65 67 13197 2136.8000000000 180 13197 48 48 2136.2400000000 2137.2500000000 1.0100000000 457 1692 22.0000000000 2 2 2136.7700000000 100.0000000000 48 100 2037.7708333333 False False 2202 1325 1919 2282 2072 2112 2287 2289 2051 2024 2162 2235 1789 2286 2227 1764 1891 1888 2177 1531 2138 2049 2222 1853 2080 1928 1874 2055 1941 1932 2219 2287 2181 2075 2115 2194 2174 2136 2130 1672 1491 2127 1773 1902 2207 2301 2103 2141 13198 2199.9300000000 180 13198 56 54 2199.3400000000 2200.5400000000 1.2000000000 475 6411 1.0000000000 1 1 2199.9300000000 100.0000000000 54 100 205.7592592592 False False 196 165 226 237 188 199 208 127 214 182 170 204 178 184 203 194 225 203 232 224 237 228 248 237 196 225 187 224 177 142 226 242 257 205 174 267 220 223 213 212 236 208 244 196 146 167 169 222 214 251 182 201 184 192 13199 2206.8600000000 180 13199 45 30 2205.8900000000 2207.6800000000 1.7900000000 476 4389 1.0000000000 1 1 2206.8600000000 100.0000000000 30 100 110.5333333333 False False 91 109 118 115 139 88 107 84 78 65 127 90 139 109 79 113 100 118 143 121 131 142 111 104 123 124 83 123 128 114 4096305e-227b-4c61-950f-5e1837169053 NA A225003 101 True False False 1 13200 2243.3200000000 180 13200 49 49 2242.950000