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 3/10/2026 10:51:55 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 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 27.76233 43.62945 37.3103 69.17815 48.0876 53.00874 48.76929 8.318278 42.51108 7.040419 58.62434 75.26203 5.373812 50.7911 11.04463 51.12912 53.74809 64.97134 100 60.67896 10.50805 26.15111 28.26476 37.80772 40.0783 87.9166 46.53414 78.20031 49.32919 50.40384 43.40759 69.68169 33.94178 56.76186 26.48478 61.82305 30.24229 91.22333 66.23495 65.70953 44.93131 59.64596 40.3193 77.31761 50.00415 23.76607 69.83742 11.33138 63.34746 54.59521 30.51977 46.86594 65.91225 78.09131 50.6785 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 20406345-1ba8-4978-a096-018a41de37ad Siloxane A225011 101 True False False 1 64.24441 72.87882 28.44844 96.63229 32.70357 23.12281 44.50579 11.57876 27.46747 22.52479 29.09301 58.88431 11.82636 66.49548 75.88831 78.33256 86.92972 46.74999 22.85623 68.70593 93.59511 42.85406 31.43321 45.2693 17.99058 72.10615 84.35866 91.20643 25.01449 26.83376 28.22936 62.69747 58.36354 65.86733 32.85892 40.92073 100 43.53978 15.41036 41.58443 53.98494 48.80499 20.93468 32.22956 65.63473 16.03387 24.58629 70.35878 53.26487 77.18028 21.54198 37.60963 22.06067 25.79857 c18516d2-27c6-4a2d-b6ae-02a6d90e5610 D270080 A270009 101 True False False 1 16.58199 32.69809 31.08772 40.79734 49.18379 72.38876 57.65566 93.19075 41.32524 66.26275 63.43518 51.57765 60.16991 52.18212 76.95267 81.59055 33.05505 100 78.11266 61.6588 64.19128 95.7198 51.63297 58.39815 47.4114 60.94614 67.72848 94.88825 53.57016 39.18652 45.06741 18.00893 69.81857 63.45873 60.11045 65.63417 57.78359 70.50314 76.77172 67.6936 39.37515 35.42539 50.52779 12.69174 68.16821 57.96813 68.74136 50.37457 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 17.28997 29.90999 100 15.62415 15.95925 17.88856 21.59042 17.99761 52.14065 27.38498 22.17297 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 9.194788 21.65442 53.59862 13.31742 16.50851 39.51514 56.33852 13.43308 17.54063 11.19698 35.42671 24.61244 92.735 14.24921 8.487637 100 13.41319 14.92134 24.90514 40.52781 10.75417 14.62355 16.13083 29.38149 16.82173 37.02752 10.97215 15.17003 16.67948 16.96735 37.159 22.29115 47.17876 14.86359 14.32671 14.99107 16.54285 26.5597 8.616611 13.91952 12.69444 78.36057 67.22067 15.30931 15.4272 16.9725 7.137023 21.68329 72411204-9ca7-4a87-aada-07f48f5a010f NA A146003 101 True False False 1 35.14723 79.57557 49.04575 70.94292 64.5816 80.52232 64.73061 61.39625 61.89793 93.08705 64.87404 64.47521 58.5022 71.12994 100 65.24495 52.19344 59.32509 59.07032 88.04238 92.3429 71.8117 75.87563 72.76344 51.7823 61.04878 65.39315 68.24165 60.97308 43.76042 72.47765 29.82995 91.73088 73.08669 71.69437 62.17998 64.54777 53.13889 89.78818 67.36361 60.82054 62.52364 60.93347 35.57076 77.06362 74.75198 84.22178 56.17182 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 49.99399 100 26.86987 5.308712 4.688621 5.227597 10.60253 13.45262 4.964035 3.403061 9.410539 8.237503 8.091669 3.188043 3.700555 3.993717 42.9246 6.017159 4.30084 1.342248 4.305805 13.93246 3.602025 17.04579 4.600763 9.138596 3.773181 12.90574 5.313342 39.06913 5.711927 41.80143 3.721258 3.980172 4.24347 10.47131 4.806938 10.0644 3.382856 3.792498 2.311586 8.855818 5.593114 42.23944 7.829934 4.409339 2.962406 4.610734 cdf15815-3903-4fe0-9548-093eea1d517f NA A234001 101 True False False 1 44.73697 26.64761 11.42123 13.51903 32.62114 14.0034 7.32006 1.579365 88.17086 57.82954 33.66564 5.454871 2.239009 22.00299 100 12.76652 52.37912 8.083858 42.60558 15.2248 15.14046 71.72548 8.414045 14.16044 17.82979 22.04859 23.25412 18.75638 74.54768 17.90351 3.10589 36.90347 9.472921 35.36897 2.902848 20.73112 86.38591 14.10797 14.50445 4.601448 13.37852 5.138085 16.07626 4.498454 12.9984 11.17435 8.71571 23.85848 39.32541 13.64277 5.425927 24.79526 74.95074 10.27027 5.275823 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 34608af7-9e64-4a2e-a1fc-0a2b67a95d2c Siloxane A233004 101 True False False 1 59.33044 82.4342 13.91462 85.82793 20.70434 17.78734 36.4789 2.6574 21.22449 8.506346 20.71329 61.90773 3.023506 58.76561 88.977 66.97849 72.27191 47.24989 9.488195 79.43725 100 38.16395 23.75284 45.69594 19.72961 65.9717 76.05276 78.12452 30.15055 11.86054 14.33316 49.9445 51.04308 68.02502 26.75865 33.49199 91.6227 39.03032 8.901538 32.77497 43.78496 44.19346 9.561492 30.50235 72.22808 7.063632 7.704579 88.45875 51.52873 95.56277 10.47049 29.12359 17.50254 12.32463 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 d29c76ea-fe7c-45e9-aeab-0bfe5d81663e Proline [+CO2] (2TMS) A159001 101 C13H25NO6Si2 False False False 1 43.49976 90.85684 3.797294 39.59591 63.05568 0.6464643 0.8934994 63.07658 3.677347 0.8338866 14.02241 0.1455632 10.89876 0.6190741 21.99112 0.5610597 1.773762 0.08327255 54.28433 76.50448 100 65.78601 0.5574805 51.41967 7.241707 60.92035 76.77361 6.52682 11.59166 48.7813 15.97958 67.13841 2.610909 7.33735 0.04637951 13.05141 19.41229 41.37293 21.26667 81.40814 0.8912064 42.76377 0.3187889 1.573607 1.066122 75.5095 32.2556 7.542789 0.4604192 1.622796 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 26.2321 46.57873 100 6.853434 6.282931 4.866849 4.326824 2.000226 5.5305 3.232028 4.359002 6.061585 1.841026 6.129165 2.377939 5.861006 4.650911 5.998129 6.407317 3.201776 4.49227 66.40262 7.247437 5.795154 5.799338 6.105444 6.779697 6.848867 8.952545 6.16872 5.899098 6.000192 7.127849 6.902821 17.98121 6.250091 28.5636 4.518303 4.745385 6.434249 6.491576 5.956159 5.499245 5.899513 7.158298 3.415489 5.124128 1.728088 3.60141 3.553353 21.10471 5.768559 5.379853 5.169724 3.798368 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 42.76637 100 30.62464 58.01182 42.39529 40.07957 36.15422 39.36603 37.753 49.33625 43.67583 34.04105 46.49642 57.02999 43.78204 59.53637 56.43014 62.84767 41.05352 33.6616 52.36263 46.58281 36.75079 41.86457 45.50124 44.98271 49.28987 49.00197 32.23236 55.69639 49.53762 49.28535 48.23744 48.95984 40.51541 37.50438 37.09566 34.58881 50.41627 53.82937 37.04397 44.8533 45.9712 29.53118 31.12413 42.91803 33.55518 41.13186 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 00688377-9e91-4119-b1b0-0faa15f069c0 Siloxane A247006 101 True False False 1 64.03661 76.74041 13.75008 86.73859 17.54324 19.45598 41.24288 1.752282 20.65207 7.768254 15.64736 54.74128 2.104077 60.97682 87.91989 69.43454 77.62582 39.202 8.533357 71.42461 90.27002 37.20673 26.44568 39.0669 16.93146 67.15797 78.8521 86.46877 26.0873 9.060483 11.30011 55.5063 52.35835 63.29362 20.05864 29.58786 100 39.72105 8.693533 28.24905 49.28861 43.48228 8.355005 23.8112 62.83147 6.441503 4.60376 90.82942 78.60015 46.35312 85.43993 10.19647 29.32781 16.62512 8.374761 6b320447-9ec0-4050-822b-12c01e28b22e NA A157007 101 True False False 1 57.2629 100 86.45694 49.78886 55.45147 30.50979 49.91637 55.25994 26.51547 14.05091 47.6723 6.696681 32.50035 37.05877 30.12509 8.573356 81.0043 63.76418 57.35055 72.84556 56.20338 13.04253 58.35267 30.52627 63.91343 44.63735 61.91842 28.76743 56.06137 33.90094 83.02449 35.94185 53.54738 6.445476 27.61267 36.70805 51.66924 36.3493 60.03536 10.62647 66.81881 11.20067 64.7068 56.62172 85.8126 43.09908 27.11403 10.67826 34.805 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 44.80706 92.96727 54.99301 45.61762 63.8084 70.11435 56.61544 54.85619 23.63472 47.14077 86.85818 60.8453 72.89243 62.20038 49.05372 64.10443 59.57744 61.36847 56.91289 46.93279 45.6896 73.26231 70.03891 100 49.97291 53.6682 60.05466 67.43906 49.26491 58.40744 56.73548 32.69406 40.88381 47.25928 56.75813 69.15968 67.54084 43.513 29.7303 61.9781 32.93108 58.30653 74.79825 14.3874 65.42723 80.3595 35.49375 48.43852 df12bb2c-6df9-4f88-8c40-14344811143c NA A241003 101 True False False 1 53.00622 100 74.52217 61.45673 42.81152 61.48114 57.11646 64.82164 50.51588 38.27637 62.4805 71.14539 68.50928 57.73772 51.70789 78.61708 58.27509 99.94917 76.30994 93.37336 50.677 90.73692 53.49643 49.54388 60.17875 66.73245 48.02155 69.33365 72.32303 61.34824 66.91612 62.30433 51.48388 66.53837 42.14627 52.93322 44.81841 67.1627 40.77583 58.62069 34.9689 53.59098 50.46784 42.38059 57.92915 63.75162 39.95583 38.44588 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 12.37056 24.47276 100 53.1951 37.99567 65.03465 39.97521 38.16875 38.99516 46.80066 53.99089 41.99918 69.98566 47.99504 60.48862 69.17445 25.17509 30.69506 26.04529 46.67508 69.23429 32.17346 80.61594 83.00275 39.32984 35.97332 69.41775 18.6919 25.30506 14.27553 81.7852 12.38813 99.43175 66.85112 43.99165 48.45822 54.4175 40.25423 39.40287 35.70823 48.73962 0.6230253 70.70052 55.2057 6.139041 41.62646 76.41632 55.04626 26.11273 0474c672-d911-40e4-8ab7-15fa4d072a9c NA A311002 101 True False False 1 56.01763 100 76.73996 34.53164 34.51748 51.96661 41.31178 61.29643 33.27347 34.93282 50.61298 40.26004 43.60706 37.17108 53.11467 34.71154 90.37897 58.95238 37.50797 56.20007 40.54939 43.12555 34.49277 74.95885 26.76429 28.20056 47.64107 51.61414 28.88644 48.54521 41.68267 47.92175 36.97096 57.96558 35.48257 42.18074 47.25566 57.43711 36.28531 33.14487 8.909115 31.30178 34.18684 36.09045 55.32333 57.92793 46.10898 24.18086 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 74.53246 99.752 49.21305 72.05998 58.71536 49.11585 74.89843 45.68157 51.794 9.136631 58.21987 78.51862 35.38916 69.83062 64.66502 64.49226 76.62186 68.70705 12.30186 96.76585 55.10093 67.98134 60.60528 66.13858 34.44938 88.29685 76.95683 78.58995 40.78341 58.7286 66.57904 60.77013 67.63945 69.91469 69.2597 60.75512 88.90873 80.09646 43.7448 63.99439 65.69601 60.68347 32.98864 70.79985 80.45509 9.764812 56.39693 60.38769 88.00487 81.30935 100 16.49773 55.08217 54.75348 56.2482 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 3.391572 3.85406 7.664015 4.059609 7.672976 4.823457 28.94586 7.306463 7.332024 7.741899 3.72981 4.034611 3.715405 100 6.789118 12.59626 5.408845 5.411951 4.131559 4.308238 4.573484 6.361532 14.70135 10.27658 3.904656 5.127077 5.012202 9.120188 9.019688 72.53634 16.14628 6.297414 21.20376 6.180908 20.47427 6.39684 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 17.09805 36.38969 18.14829 71.43857 50.90987 55.50341 85.92151 1.481371 57.22253 1.564806 62.69238 65.73191 1.777349 61.09053 5.724127 64.16199 80.58186 52.92589 80.53635 81.97203 4.138324 22.7833 70.59819 70.03185 79.12989 92.729 69.05974 64.82798 93.53613 67.26087 58.54377 60.37074 100 64.11844 37.87259 67.65306 17.36636 97.75419 35.79927 82.43683 76.03951 81.16506 58.25019 90.7297 67.47215 1.877731 73.74182 2.386353 80.29333 61.78724 30.21817 52.19384 79.49265 85.2522 65.80611 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 91.55817 80.73164 88.17693 95.80003 79.53112 89.93098 84.98115 55.876 90.8802 73.49133 79.22615 87.94533 52.33263 95.58083 74.26212 94.97791 93.89668 85.35019 91.38586 89.34599 83.1729 89.46223 90.98172 91.00177 90.59144 92.84653 94.8362 98.59746 92.48768 74.73381 72.6572 96.87762 94.59341 92.28912 80.08121 91.15717 100 90.97945 90.579 83.70712 89.5519 93.72443 89.84619 82.98231 80.93171 69.28072 67.06073 61.0729 86.22543 85.92649 88.52726 82.14902 93.6776 87.31728 71.99189 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 a8c21c48-8a1a-4eb6-9b31-18bc0f8966d2 Siloxane A177007 101 True False False 1 38.87436 76.98145 39.32552 49.88676 39.58587 34.28497 57.14494 38.09793 43.95913 95.94923 44.91695 98.97475 47.09969 72.35033 61.57623 38.89041 80.19791 100 50.69254 43.84364 54.22519 44.78896 45.62801 49.07407 59.16024 48.2887 42.39468 50.18829 54.242 37.11362 85.50752 57.81008 33.77325 57.50632 39.43541 29.16781 51.48715 44.96755 55.78389 40.15465 64.81525 88.77174 36.96436 56.12715 62.068 89.81483 63.66301 75.16187 51.60201 46.53256 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 44.96682 92.66062 26.39768 56.52867 47.64544 39.26406 27.73528 45.88615 50.16626 65.4668 36.60106 44.15619 13.25689 70.55281 86.81634 14.32541 1.261156 100 37.65727 51.32092 34.50926 70.48795 51.59968 63.18357 54.45686 53.24903 31.35971 55.71013 33.98161 62.24046 44.39569 46.38949 39.80736 22.79058 68.88799 69.64845 40.66894 59.62221 38.51846 85.62708 50.78211 43.05201 18.95029 18.41187 41.46577 44.6702 61.2185 89.36798 39.71821 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 21.46956 50.08131 6.51924 34.85123 46.41875 9.971744 44.89072 73.75099 10.98224 0.4574147 47.22995 64.59815 55.71087 20.51704 43.75762 27.14088 27.3813 49.73644 2.54446 55.77055 49.03664 14.80474 11.9277 45.97217 5.955699 32.16545 29.15708 36.51335 6.919905 53.45151 45.21772 22.10443 19.79325 56.70369 43.0214 14.91279 33.57294 22.86247 6.749901 47.86441 19.92638 19.82887 5.001781 57.00471 54.18158 2.125859 99.60178 100 50.11515 51.11914 48.54512 3.072515 13.097 10.32042 61.73378 bfcb7d66-793a-42e7-b98a-1f565fa7d802 NA A176011 101 True False False 1 63.98305 58.05085 89.40678 31.77966 31.77966 39.83051 52.11864 43.64407 50 50.42373 43.64407 24.57627 36.44068 50.42373 100 40.67797 29.23729 63.55932 54.66102 52.11864 44.49152 65.67796 25.42373 33.47458 42.37288 55.50848 23.72881 68.64407 60.16949 58.05085 33.47458 31.35593 26.27119 33.05085 58.8983 38.55932 43.22034 38.55932 62.28814 24.57627 23.30508 38.13559 42.37288 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 64.84518 100 93.77448 25.40391 31.83056 32.65206 44.86905 0.1393405 47.46626 0.2299117 15.37188 30.37612 0.1857873 52.80639 0.1627581 36.1893 35.48525 26.45578 33.82947 42.8529 0.1673985 82.93484 43.95026 37.62687 9.195928 37.11745 63.19482 31.29111 51.75438 26.09283 38.14708 29.69004 54.03954 36.73942 41.05817 30.70542 37.01613 33.83836 21.92696 29.11572 33.55233 29.064 30.11292 34.26574 44.46919 0.2740362 17.20382 0.1648862 31.77461 43.9986 57.66817 35.28515 29.38274 25.51703 22.49575 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 13.72831 22.02837 26.39014 53.06586 27.07245 59.33169 26.75854 32.82848 45.89059 47.91029 44.52304 42.31147 43.32501 40.63087 100 35.47575 22.92242 19.70825 21.79409 30.1403 79.201 20.86285 70.29503 60.0749 29.22696 25.37978 72.61132 22.36505 31.11167 12.5114 75.89859 15.0378 88.65749 70.1143 45.69788 39.73251 67.93335 33.70396 59.04905 26.21498 0.4156629 43.35456 43.97616 30.66811 10.14281 37.40089 83.29654 77.76404 30.99483 881c34a3-a245-4cea-91cf-2174e1833943 D176099 A176024 101 True False False 1 61.80283 92.76003 58.79557 39.27287 52.19003 43.53807 62.98144 1.153925 53.13233 22.51791 21.97181 64.25366 5.589473 59.04452 54.21645 30.92289 18.41707 52.86256 2.679228 100 62.42985 61.92411 40.17076 27.9253 55.86207 31.51156 52.978 46.91867 63.07418 36.90737 71.74374 34.69845 56.98132 46.08298 70.76852 28.58258 16.99864 38.11102 52.12587 34.94594 49.07317 22.62941 62.87461 14.52118 4.099264 50.3129 54.29628 47.57518 52.2128 35.67805 17.12524 37.34342 3ba0b873-9a60-4344-ba35-21958595b52f Alanine, 2,3,3,3-d4- (2TMS) A110001 21104 C9H19(2H)4NO2Si2 False False False 1 50.25957 32.64981 93.05914 41.1559 35.77899 91.92772 65.79835 24.88908 42.67934 30.45407 66.20824 32.64952 25.04141 82.85892 0.05528178 57.76335 96.90663 33.26545 31.74252 57.62718 61.27309 48.39866 36.94785 37.03756 58.65935 40.43491 38.51401 44.14906 44.78114 31.38658 66.95081 41.0638 42.76221 35.41588 39.00949 89.69871 91.56393 100 39.03717 38.20682 40.88227 43.21693 40.74552 29.82982 37.15523 76.08508 48.39813 58.61448 62.15403 40.20323 42.94151 50.11306 29.3087 66.61404 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 22.09489 48.03867 25.32177 58.47329 58.25555 50.79285 46.51147 40.81076 56.81471 100 43.26733 41.68934 39.57297 73.43193 89.61913 52.7943 35.71201 42.6231 46.21674 39.21463 94.6334 49.14423 70.25172 47.42449 39.30866 38.45501 66.21208 41.44214 53.79235 29.78133 44.57611 16.3768 79.87157 66.69117 61.94762 40.62725 51.95977 33.21722 87.7711 51.89477 69.01704 43.37432 45.02769 31.2628 41.39374 62.4161 74.35194 54.17334 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 91.94045 94.96848 87.76894 99.37948 79.38753 86.11832 89.19689 62.73911 94.51394 78.56196 78.78881 85.27291 60.72649 93.55358 80.85808 96.33761 94.73651 87.05398 90.93622 94.70979 88.74418 92.13367 89.38587 89.37237 93.36841 93.61977 98.224 96.91171 92.99853 76.8849 76.81855 94.92432 97.89215 90.91351 83.62302 89.12968 100 89.02561 91.66467 87.5376 95.43494 94.91925 92.15435 81.22079 90.2297 74.77399 70.78629 68.14622 89.97749 90.05927 90.27975 86.66205 91.4616 85.91138 70.63816 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 48.49644 30.45131 45.69923 51.4393 45.99777 55.1691 46.4492 37.66297 69.52008 32.90346 54.33377 51.28256 44.51282 47.26895 13.94199 54.44472 45.35987 45.91898 65.68327 43.41284 57.64969 53.07247 46.60044 46.03586 47.20011 75.09682 42.2688 44.98736 49.29182 34.42473 37.60186 60.54547 50.17952 42.04737 36.58689 30.81189 40.12447 66.69155 49.62358 36.23313 39.27608 39.32424 43.44295 100 47.46544 55.64974 51.72752 10.58694 36.92987 37.61614 47.53895 43.14146 44.40195 63.6034 43.5438 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 47.1685 62.11363 49.843 54.39474 56.15541 58.02067 55.62355 81.9212 90.30239 55.56046 50.32935 66.32976 42.6003 54.41303 64.04429 57.54109 57.97928 75.56126 49.57158 55.79527 75.71883 44.68878 52.23594 70.72047 39.99586 41.66341 86.23327 68.57431 44.32594 41.51358 40.57741 35.23351 61.76434 52.00991 50.60729 42.44794 48.42143 51.87119 100 65.26732 48.35789 46.22173 51.6704 50.4611 44.83162 45.28799 59.34884 58.19424 1ab68956-d357-46b0-8e60-25d632c21e64 NA A139007 101 True False False 1 68.90246 100 50.80972 91.48859 74.12207 68.70992 81.39191 11.02369 53.63598 19.7001 39.161 93.48385 8.742929 98.50475 9.756602 87.06068 98.69566 86.17319 76.49226 91.62096 28.26216 72.92872 79.22427 78.50055 36.54238 94.26379 98.7298 99.87055 68.5611 72.82644 66.66507 91.59773 90.34702 80.57119 73.95282 78.46853 60.68851 83.57977 38.81946 75.68487 79.12663 92.37846 70.3371 69.33974 89.13023 14.50819 61.91474 20.63991 87.52187 90.3571 46.95192 80.3838 91.83843 59.17217 69.16279 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 52.42629 92.25638 79.1599 22.22202 17.01165 17.5771 12.40568 4.277566 16.06825 3.231939 15.79175 18.88218 3.422053 18.16109 6.117005 18.88577 10.39853 18.47835 18.06235 10.91277 2.748855 100 19.99805 14.41831 12.39801 30.11769 20.13516 25.78644 25.56275 12.0974 12.94842 20.2624 17.1918 18.27019 29.34179 19.10308 34.91795 18.74458 17.93291 18.20682 24.01873 22.43983 11.32648 19.1012 17.53724 3.231939 14.53868 9.062104 23.15325 11.99467 75.54476 19.73321 21.03291 29.6736 13.39341 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 55.08511 27.57668 82.62698 51.34996 30.95939 73.21101 31.97127 15.75659 77.25793 77.80121 34.44732 28.60752 18.04894 56.84546 23.46352 53.29467 64.59079 28.98046 71.34203 31.17371 25.48015 73.9207 71.05749 34.48194 86.41901 55.29666 53.29035 54.52596 81.77792 28.21403 30.05237 65.4551 63.3745 29.99115 31.82176 57.58023 52.98198 63.02454 100 30.14757 57.99514 63.96029 93.30206 36.43879 24.57049 73.51997 23.01305 19.18395 26.59434 28.69006 25.15866 88.32568 73.15772 79.02924 29.37819 0395cf9d-b000-48f1-b131-2a0fa4bbdfb7 NA A269002 101 True False False 1 69.46375 99.06293 61.40247 41.69789 64.76826 70.28064 74.28622 64.85816 42.4441 47.28522 65.80759 7.920458 60.63841 57.10764 43.18558 66.40916 57.68914 3.486041 88.57795 72.60139 59.187 85.84331 60.52876 61.78877 45.78163 61.28372 47.66936 69.78239 50.85059 66.96011 39.84704 70.85899 80.81602 69.79604 59.63456 40.78619 41.5975 69.28989 43.54315 68.22678 43.15224 66.62447 16.13858 13.74732 60.70175 55.01504 58.19933 100 52.29296 58.54348 39.44847 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 e4bfc9c6-7efc-45df-82c3-2a15e7fb6d36 Proline (2TMS) A132003 101 C11H25NO2Si2 7364-47-8 False False False 1 15.23953 15.28312 91.57597 5.95592 5.54494 25.69961 58.77921 13.32943 5.871352 0.3651233 15.2994 0.0422949 5.500393 100 2.059172 0.4756076 95.94336 0.02788414 20.32793 24.32873 10.39214 44.9055 0.4854597 14.75829 2.145237 10.45299 5.654823 45.20385 2.396874 13.52598 2.045794 10.12042 21.17457 40.36853 4.050876 2.254206 3.168409 11.24208 4.756997 17.28073 0.358701 9.859878 0.008713796 0.5026267 0.01152157 67.4823 62.29066 13.3646 7.081353 2.476197 0.3580245 10.66028 3f369a14-f6a5-4dda-8eae-2b372465e5f2 NA A178006 101 True False False 1 39.10672 28.56364 38.38888 89.65909 37.82606 55.78817 49.80207 53.71377 1.918873 9.415024 12.34806 54.74284 81.55288 77.42046 51.26308 20.41561 60.91207 2.428953 35.61712 60.79887 49.79325 8.181983 19.64573 33.19814 59.77008 65.80807 38.38168 28.83943 61.69978 55.54185 51.05154 40.73025 100 32.42591 29.11472 49.33157 53.97042 38.13724 58.52138 37.71453 21.94695 44.14402 1.700267 14.09316 61.05985 49.70407 12.5076 44.04604 60.5193 25.73832 32.55622 0aeccb48-4fb5-4c79-8e80-2bfdc2703b65 NA A214003 101 True False False 1 43.59817 100 27.02644 32.43691 29.4441 30.72951 31.22523 26.55076 18.80798 50.57083 33.08916 27.22617 33.29216 45.01327 42.40807 34.03644 56.69441 50.31243 34.05909 17.5965 51.49883 31.24682 37.14334 64.69212 32.17656 32.09483 33.20938 62.07411 26.50355 44.10598 37.51056 48.19121 53.79763 25.03857 40.30917 28.60724 35.68766 21.28297 61.55882 48.00448 39.20611 41.2875 28.50852 31.97659 24.06702 36.41899 39.67156 36.52666 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 9.076319 19.0302 14.34435 21.75796 23.8567 23.8898 13.38608 13.17817 26.60541 88.79475 18.92973 1.200689 15.66754 17.33264 36.28455 96.79218 22.21705 0.3526686 11.67458 17.84435 12.19929 18.1731 100 16.95632 41.93845 26.55521 15.94813 14.95494 35.04139 15.51782 21.1766 6.985739 22.75032 5.665974 80.91885 35.16159 25.38202 15.48772 21.86138 11.07118 83.30936 17.66597 0.1419242 59.10702 0.08439276 18.04513 21.89177 11.66564 18.62867 29.63317 75.10419 20.57793 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 20.85003 46.58365 31.38233 35.00957 29.51459 41.92102 47.75892 56.56718 32.46802 39.45391 38.10431 0.0417569 41.36697 59.1993 40.61587 45.76714 90.26559 0.04234502 30.4058 100 73.80382 51.71528 48.00146 78.88104 38.18821 36.7245 52.43353 56.58488 37.65522 97.03645 46.00846 37.00666 38.06849 30.98811 41.23179 35.16571 40.8188 49.86111 41.17213 43.99826 39.77423 58.39702 30.53203 41.55153 43.66605 19.55885 37.0991 41.70326 35.07935 34.71025 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 74.45029 85.58846 86.55981 85.31591 86.37017 83.79747 92.5562 1.645111 90.84653 82.25269 85.7517 1.103682 96.86922 0.2810275 89.06483 93.34695 86.88514 77.08765 94.61649 91.57863 95.98959 93.83979 94.38914 78.3645 97.84058 90.19941 99.13328 80.97361 93.80113 92.80418 99.91744 88.03858 65.37804 91.05125 73.22063 73.48663 89.47585 86.39411 90.29662 89.89246 86.96127 74.03895 100 54.60886 1.421532 86.72906 91.14067 63.26772 89.70469 88.88215 74.04356 83.90936 9e43d2bf-1105-4543-8a34-31069e8c96b5 D255065 A255010 101 True False False 1 15.20844 26.68025 24.11058 54.36584 51.35427 86.25517 67.13797 93.9987 47.33144 76.27689 65.93779 65.7261 76.57072 60.732 95.66208 94.71674 21.42139 100 82.303 50.67342 89.50107 92.7821 62.40265 48.44706 52.38929 68.40112 69.23678 92.26292 64.29918 32.71132 53.2286 17.16018 79.44881 80.97666 67.91056 64.10979 65.45493 75.65569 92.23487 75.88609 51.07069 47.38015 60.52762 10.30076 80.40694 71.54234 94.38945 55.91293 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 d1b14e56-23f7-435e-93b9-320012fa4e54 Aspartic acid (2TMS) A144003 101 C10H23NO4Si2 False False False 1 7.936544 15.2047 9.956643 38.82016 27.81156 28.72866 12.5587 24.02459 38.84682 82.51009 23.30534 0.2584832 29.84579 17.36775 43.71159 81.14678 12.815 0.4821353 12.46242 10.65369 18.75542 14.17756 100 28.64935 50.25974 18.49295 21.60435 16.51952 42.57764 11.37383 40.67257 9.117039 38.19939 5.98889 38.84446 33.02284 46.47161 23.71662 36.47235 15.53337 75.1653 30.74376 0.3354782 55.05704 3.681392 19.31919 12.04738 8.196877 26.79182 39.39156 89.0871 24.96757 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 31.98579 65.25398 56.28389 44.64539 61.05809 56.08439 55.61523 0.07498995 62.52482 40.5292 67.07047 66.58847 0.1007729 45.23356 51.18408 47.4901 50.49254 95.89909 0.1033231 43.70519 56.41164 68.08114 91.67177 57.06575 100 50.25611 42.71795 43.08386 73.08783 51.66116 40.11448 42.03165 37.28375 43.77081 24.27927 43.77553 38.08622 39.26522 50.88971 44.65079 46.35062 49.46236 77.5363 0.08605404 35.56116 49.64398 57.19739 29.80232 65.1189 40.85281 36.74098 42.35244 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 23.4672 55.21246 24.95929 8.804226 8.648628 11.0197 6.909511 0.0600276 13.11958 7.014908 20.3091 0.04068316 9.055491 0.01455819 5.359068 16.03798 16.51327 15.09421 13.55689 0.1109843 100 20.94686 9.759109 12.2228 24.98062 11.73052 11.46816 14.05771 10.12428 8.926818 14.37269 19.42669 4.115352 23.75899 8.467341 20.97269 24.58194 9.079512 10.82755 13.03637 10.97707 8.570621 21.62972 12.01084 0.2244036 13.80913 0.1497672 14.07987 7.689356 16.7635 10.50382 14.04933 16.24129 12.52136 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 76.33114 68.52826 74.48768 69.12633 77.76377 72.13692 68.08971 0.1139358 71.98795 0.1005455 85.21 89.37267 68.22053 0.5743517 79.70365 72.21899 77.88264 100 69.71616 0.2419401 73.25345 71.67875 69.85709 72.39969 90.31535 72.74587 84.62388 70.06526 67.56321 67.93283 79.92627 73.35239 87.0164 70.36527 74.44238 78.02378 92.94973 83.25541 68.66574 71.8365 71.34087 70.84103 89.62934 68.66581 0.7496675 0.24337 67.01813 73.85866 73.43349 81.28023 75.3799 93.09731 74.62179 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 29.75135 43.91738 50.09888 38.05667 24.48469 65.93636 50.06063 0.1634824 20.3713 0.3307965 52.54243 27.46248 0.1570964 55.97466 0.1162258 48.32528 93.70132 24.93105 30.66059 55.13477 0.3665583 24.76759 47.11398 20.43771 61.17242 36.01994 24.05269 40.59616 57.92593 23.00711 46.5589 38.9469 52.4131 25.32572 19.81213 87.41264 48.85262 100 36.89617 29.99261 32.9875 43.75251 25.97627 24.95651 25.59825 0.1072853 48.48423 59.40961 51.71952 22.20871 29.15888 46.28079 27.34978 54.76541 741d97d6-e08f-45a8-a2a4-35e151fe3efa NA A175008 101 True False False 1 47.22348 27.96919 51.35342 31.85581 41.79337 35.91872 45.82534 2.515954 60.95969 1.892432 42.98567 14.83542 1.90019 47.35411 46.05815 34.59706 31.08399 27.61857 27.5653 2.586886 45.40768 41.10127 39.54701 100 21.36867 27.63931 30.94291 73.61704 51.13286 32.82848 39.79146 62.55603 28.21185 44.40131 49.459 40.40184 25.51397 54.13026 33.63135 36.05501 32.97587 46.27514 27.79114 35.4625 2.633341 29.24122 26.64898 36.54142 13.06067 45.83028 37.71148 31.0078 33.34676 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 cc91040a-84cd-4eb3-ab09-36b8eafd9447 Glycine (2TMS) A114001 101 C8H21NO2Si2 7364-42-3 False False False 1 24.91866 24.70046 19.485 41.79838 13.70558 19.22013 12.85956 37.47197 25.53908 31.6788 25.17785 12.23628 31.78144 20.49412 43.92242 20.57416 42.84871 10.76646 18.50795 25.95827 15.5933 32.70813 21.92908 54.53617 17.04442 100 22.42259 26.41509 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 06b09fc5-90c7-4930-83ef-36c3e3b6e06d Phenylalanine (2TMS) A164001 101 C15H27NO2Si2 2899-52-7 False False False 1 9.605128 23.09204 73.06804 19.57414 12.27152 42.97353 61.5788 24.02786 28.1216 6.511928 41.71519 33.10419 82.01017 13.4915 5.450335 80.91445 65.19486 10.93335 16.66352 35.32174 21.38044 10.3476 25.52771 22.76667 14.0741 36.85556 21.0877 16.76297 9.573285 20.94998 40.21618 28.71846 100 18.24669 9.651129 27.83522 20.86806 29.69682 4.345387 17.16924 27.65707 69.31773 69.93066 15.16895 21.67274 32.97081 5.27385 28.66386 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 18.03312 36.51673 44.57217 39.12908 35.70279 34.12003 43.98158 2.705799 52.39897 3.002993 20.13054 7.150741 2.141884 42.92499 2.358293 29.87381 35.57786 21.26262 8.88505 61.27568 3.66027 62.09407 100 57.63414 72.52051 6.67097 60.3708 23.08857 25.85173 51.27398 61.62309 25.71516 55.71596 35.71136 32.23468 54.44038 37.94089 6.680141 62.04393 34.46012 47.15695 25.83155 55.35443 5.549392 47.66069 3.111999 5.217511 2.68947 22.37284 28.21081 28.65832 38.08758 22.14671 5.842729 17.99621 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 8575997e-7cce-4ec9-a161-37729718ca9f Siloxane A307006 101 True False False 1 93.94893 56.10915 24.22956 94.38072 9.131754 27.11701 18.69195 5.100479 35.32412 15.2124 7.560152 31.26656 70.85406 30.19218 68.26163 91.35792 23.47202 14.34816 39.97754 29.46919 63.96318 45.32102 25.87508 25.42652 66.40884 88.77662 80.24139 36.2421 4.395607 5.190211 75.16058 75.69627 30.03544 12.81281 39.11985 100 52.63949 14.70206 16.54106 65.28285 58.65073 13.71016 14.8225 29.10308 10.02042 57.66224 43.37447 21.844 54.195 10.04551 39.59115 25.8691 3.762204 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 2e8fdbb8-38ed-4a8d-9dd8-38dd3c1a3271 similar to Cyclopentasiloxane, decamethyl A113001 101 True False False 1 65.34261 76.85217 33.7894 74.91692 56.02389 39.33199 48.20614 48.88215 49.69546 56.37201 52.67918 77.95629 44.28798 72.85399 89.71051 74.2214 50.94587 63.3031 71.4749 51.4603 100 53.68925 51.50401 61.87626 33.20368 68.75636 72.75803 75.11848 44.46634 49.44801 33.47419 67.28033 69.18364 68.43192 60.98758 52.79178 68.02061 38.01936 43.94057 61.43772 63.13486 66.58871 49.88076 60.59623 74.90327 40.18861 42.34216 37.55726 49.52828 32.53453 81.6533 37.0278 52.85443 48.73422 34.06348 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 dcf0b901-619a-48cb-af7c-3b05c682133d Serine (2TMS) A128001 101 C9H23NO3Si2 70125-39-2 False False False 1 52.39602 100 36.07986 81.22688 61.35353 53.21503 54.79169 0.1761795 87.74158 0.2198647 44.11653 25.68637 0.1844178 73.84937 0.2186316 73.16148 50.9873 54.76888 39.57421 60.33672 0.9371216 66.69859 94.12475 69.85762 86.07464 28.6114 91.10215 55.73561 67.62126 78.39957 69.61288 65.4954 98.50995 59.85688 40.796 76.04292 50.57014 20.19408 76.83314 62.00729 87.95037 68.18184 70.99689 23.78536 93.11336 0.411673 20.52336 0.2520536 45.84548 46.71497 42.14953 75.3934 65.00569 31.61665 40.63429 a1d6c197-b0ba-40b0-90fa-3b882bd372e6 NA A271004 101 True False False 1 60.44474 79.3063 61.65799 37.62154 61.59032 69.87366 71.43378 59.59288 44.07994 42.35263 59.02868 9.657058 57.0911 60.41268 43.0318 75.98707 54.03435 3.399573 76.80311 71.94209 63.07333 81.88481 49.49252 58.0497 40.42972 60.93375 47.62251 69.43584 51.57069 63.77752 41.26369 62.72548 69.20189 58.80792 52.49076 45.76398 43.39743 60.72952 39.33253 67.25182 41.15266 65.79671 16.26847 7.84187 51.87746 49.51733 49.33276 100 52.07614 57.18739 43.45452 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 17.38191 51.66217 4.676362 6.384219 1.786132 2.413547 6.03858 0.8712103 3.652573 7.697637 3.987398 12.32964 14.18832 2.520289 3.036247 6.848701 95.14488 100 5.228274 62.25635 5.632504 6.19033 4.7576 64.66273 4.73671 3.770681 6.962836 84.6428 5.783234 27.8771 3.84951 7.760944 10.69359 5.373089 4.362978 3.734733 5.640638 1.190231 5.728521 3.260449 6.895004 6.919676 4.311965 17.07532 2.247474 7.064773 1.311205 7.494048 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 48.26942 97.78582 52.27475 16.3104 19.91939 18.5597 20.70086 3.348214 20.13758 14.78857 21.13174 19.98078 12.8923 22.11432 16.75253 19.95111 31.50958 100 28.7781 23.9146 28.9857 20.18092 29.28472 17.84271 23.44608 17.87761 23.38972 18.07615 26.9418 14.9547 29.68231 15.28284 42.28859 16.97545 17.27947 16.83953 19.53928 15.79614 17.98807 17.8323 24.15711 12.43526 20.41431 22.2624 50.17176 18.17666 16.9728 13.60691 14.36276 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 5a3a5dca-6fd3-400f-974a-3da3ce04bbc5 Siloxane A197008 101 True False False 1 69.23347 86.97153 38.14256 96.60318 36.08057 31.06845 55.57641 19.27566 34.84305 19.53832 34.44808 65.27286 25.18154 74.79211 80.93915 84.71693 93.36407 52.38905 24.39006 81.69987 100 46.57426 34.8653 53.77078 21.9023 71.66697 94.01929 92.5394 24.70784 33.29148 34.87161 66.6781 61.89592 77.87438 44.78125 45.38821 98.85179 42.54955 21.12566 46.13144 59.89071 52.51101 24.16391 43.51254 81.57626 17.76263 36.81137 11.27309 82.42639 63.51936 94.55425 22.99611 38.56151 23.46951 35.17529 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 46.65664 100 59.28352 54.35476 52.51735 43.43275 64.68193 59.89409 47.77684 85.1022 40.53273 50.73301 61.38985 57.5678 81.59065 58.34193 36.04364 47.82573 56.83981 81.63019 84.42191 53.1439 50.94701 38.84824 51.40984 59.09435 56.61742 43.69319 53.7636 57.81743 45.89585 45.9008 74.78004 42.86665 62.57761 52.55251 65.02447 58.14464 83.53781 55.63156 41.5446 48.50954 43.63317 31.18299 47.56859 54.58621 86.90726 56.54624 76037b46-b962-4873-a9ff-3ff75f8fc503 NA A187005 101 True False False 1 45.24841 100 46.84151 45.60238 42.46962 41.0233 44.06894 51.1011 27.64825 27.03455 54.98418 40.92453 48.93251 38.30516 30.43644 56.71475 41.92377 58.13764 47.88721 25.21802 29.95539 57.16413 38.86943 48.17044 44.16893 43.79363 41.90363 47.47767 36.64806 45.96293 46.33588 46.29335 26.16186 43.26801 35.41494 47.25788 37.10454 43.91407 24.95348 50.23255 17.88554 48.23428 50.65443 41.46153 38.0591 39.20935 24.70776 26.44138 a3b49fa6-c8fd-43f1-a601-41f153b3442b D260482 A260006 101 True False False 1 80.97653 57.19925 77.3791 83.52905 63.34644 83.66327 62.8625 39.05665 82.51311 87.14609 64.65356 59.51793 39.2607 78.07069 57.18885 84.16802 75.71408 60.41421 100 58.66152 52.00573 80.30369 80.90243 56.70236 74.59661 84.29893 76.09282 83.82958 85.74876 51.31135 51.92291 82.82043 82.00281 60.08364 65.93716 77.80289 86.77232 80.17508 85.30521 65.08538 73.47778 87.00957 82.59982 63.65702 58.32422 88.64212 54.71775 47.1949 58.42999 60.67006 61.0647 77.63985 85.068 79.34939 49.87816 7ea76895-67f0-4353-9087-42b96445a09e similar to Inositol (6TMS) A202004 101 C24H60O6Si6 True False False 1 49.40684 100 48.24825 31.43765 32.87638 31.27099 43.39399 49.28955 19.26184 17.86444 39.04838 35.73243 45.47044 28.17841 17.4821 62.24483 49.29142 61.57834 52.3923 52.24623 17.39808 59.59532 22.28757 39.90546 40.61412 50.85498 27.69573 56.34814 32.57978 43.47405 30.4297 43.62445 16.44547 25.284 31.19305 45.22454 28.35126 44.57595 15.90495 51.43774 11.91407 35.31925 41.85013 43.07076 37.76382 25.7122 14.00079 27.31356 92539660-12ad-4c0d-9dea-43d836c92998 NA A279007 101 True False False 1 46.72154 34.74585 42.74339 41.00786 35.08556 33.00614 29.47741 6.962349 46.8278 40.67976 34.56396 44.09447 14.53167 56.98689 4.731854 47.31153 48.74214 27.61848 72.38255 21.9374 28.57122 100 43.76243 40.77845 55.95665 51.95488 55.42393 45.12811 58.74705 29.67642 21.02211 44.3624 56.1713 41.0163 21.08511 51.75427 50.9374 46.43542 36.18831 31.43541 42.50679 44.35224 48.1839 40.6986 35.4444 36.3629 36.53857 10.119 28.68119 28.96273 25.46721 55.43953 59.90991 46.7152 19.73524 824ca7f5-a1ff-4aee-a4cb-444b77c7bc49 D205239 A205011 101 True False False 1 39.54802 83.76873 11.8645 57.11631 26.79246 16.74707 42.39481 7.175004 29.99094 14.79153 22.23434 64.99953 6.750357 36.38451 85.8098 46.17568 46.25357 48.51311 12.31422 88.03426 94.66403 23.74207 23.873 63.86937 23.0379 39.09238 42.49145 48.06072 32.80291 17.38041 20.69997 41.71731 35.90777 86.09138 33.33002 20.08903 51.43842 27.351 11.03071 42.72232 37.65221 29.97844 10.59806 39.33281 82.43476 11.01793 10.59592 16.01616 100 62.11844 96.23932 14.25303 22.39748 14.93489 15.86585 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 51.98269 100 59.63471 26.28423 22.68599 24.36415 28.36249 23.14183 25.63333 28.73866 21.69763 25.79771 28.44997 24.16129 28.56206 26.0901 77.70709 28.60531 24.32931 24.37573 30.05382 24.50407 28.51157 33.57855 24.06911 22.20362 26.87145 36.584 26.7279 28.97388 23.20246 47.18834 26.80224 18.24125 26.35093 25.06964 27.34895 18.94077 32.82035 30.64395 24.63362 1.612903 24.85869 24.0221 47.96412 23.10874 24.36467 25.29853 29.167 b63bbec1-76c0-4359-897f-46afc62f10ca NA259001 A259001 101 True False False 1 68.18042 100 75.49707 60.52351 60.34441 45.85742 51.75255 74.03947 35.06744 56.06936 73.60394 59.62674 59.47198 54.33526 60.32797 52.79383 59.12454 62.99073 54.72062 52.41873 56.26204 66.66666 65.12524 68.43152 32.36994 51.05973 57.03276 60.51125 62.36625 73.19633 54.33526 59.9957 70.30808 71.64761 53.37187 45.27938 71.11928 50.67437 73.56209 50.28902 34.87476 71.12978 62.75571 35.06744 51.05973 68.33104 63.84443 37.37958 2395861c-e5f9-4278-abed-474743154c45 NA213001 A213001 101 True False False 1 46.34987 100 34.50497 39.67233 35.55181 37.01409 38.42872 34.96114 25.79216 51.16589 40.04391 34.72536 42.22531 46.23626 48.2815 44.81002 59.20521 60.16222 40.80898 25.68695 55.49107 40.03236 37.93334 65.80566 38.25562 37.20051 39.5716 64.3043 28.41901 50.66642 41.1128 51.06578 51.23199 29.91426 47.88484 36.15192 40.09836 29.92375 62.05264 51.21282 46.14828 45.74445 36.53461 36.86809 29.85389 43.09146 41.57645 38.57739 be98f2fc-e6bc-4973-8273-482e33e1b5cf D262752 A262005 101 True False False 1 14.33417 14.23067 27.91206 33.6198 44.43844 67.175 62.6132 100 32.09943 57.67581 58.67196 46.65752 48.20738 38.30888 55.2416 67.14618 30.95033 98.38019 72.35075 72.60536 49.3717 98.53046 35.53415 59.93044 40.06786 64.23859 45.79689 89.28759 40.78931 38.75976 30.30732 14.01761 48.23377 44.34865 43.78912 57.13199 44.40192 70.259 49.26329 60.80896 29.354 35.39814 49.80856 9.807982 73.91322 51.70186 41.03374 39.70386 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 7ddb2356-6cfd-488c-8ee3-488cee7cbc91 Siloxane A266005 101 True False False 1 22.0653 16.85377 7.708782 30.93883 6.425185 7.527064 9.373021 0.8194378 9.686211 4.392688 5.014345 13.3971 0.9814197 22.72385 11.97207 25.35293 25.77421 9.149376 5.411839 16.34785 12.42234 13.51057 9.41914 10.18793 3.993549 20.94639 28.33812 28.14639 6.355368 3.630791 4.693123 19.57378 19.01446 14.51456 6.300957 12.46041 34.54231 13.50486 3.922846 8.02588 18.06492 15.74861 5.317169 7.572124 15.26113 2.964148 2.235969 100 17.85057 11.39841 20.20992 4.226607 13.46285 6.020402 4.012412 756b6d85-e691-472b-bd12-48bfa7599ca3 Isopentylamine (2TMS) A115001 101 True False False 1 48.89662 100 52.27084 26.97443 39.4942 30.45305 26.32101 33.62385 13.15354 27.46942 25.55337 39.98512 33.80428 24.22986 31.7382 28.6726 32.62627 50.79073 38.91544 48.26028 55.95348 24.60205 52.06415 29.04622 24.09488 35.34751 49.81295 33.20247 25.27717 33.65768 53.99555 31.70495 54.08499 17.82665 29.02463 26.23648 32.1377 26.86588 39.93247 22.57241 44.38453 12.31585 20.07225 24.72612 33.3229 36.53407 39.17137 28.11863 18.86917 25.80874 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 a7c45de2-5e35-4e3e-80b4-48d9af73a544 similar to Pentasiloxane, dodecamethyl A123002 101 True False False 1 69.63071 70.13466 24.75459 90.32582 40.52273 27.82388 41.36057 62.47862 33.95715 20.46182 32.02932 58.40791 51.18338 65.9671 83.96419 87.51789 74.70869 52.32595 31.65579 56.57423 100 45.01248 39.65321 53.45636 16.60862 91.70987 92.58758 91.65953 23.91685 42.43524 37.21006 79.8641 61.35294 66.85966 40.25021 37.45277 86.45118 36.64444 20.61704 45.59934 49.25303 46.77065 21.36411 39.24004 68.12738 16.87942 53.47144 63.3104 61.71147 43.25608 86.14949 16.4705 38.80289 27.84613 40.26119 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 28.57866 58.18164 24.75865 10.36686 9.719413 13.30778 9.346541 15.33309 6.255549 17.38196 12.31834 8.173816 15.74749 14.84422 17.64209 15.00301 100 54.34832 11.8507 11.90219 23.09821 13.15599 12.55788 22.37194 10.42054 11.67334 14.9966 52.51242 7.853541 24.33308 11.50241 26.45871 26.32881 11.37998 12.84891 13.76881 11.8544 11.24163 21.59311 14.95663 13.9243 0.4333774 15.91834 9.369586 29.29652 11.23491 14.74533 18.08636 13.67755 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 50.202 94.03658 43.09272 58.70468 47.51508 55.32403 51.94487 12.2629 51.50222 57.61283 95.8994 56.02563 54.54992 56.94999 72.77472 77.74028 49.3112 11.64975 79.4481 42.88285 42.89203 24.0441 100 44.9873 74.85094 57.34401 53.6996 37.47699 72.66811 54.53249 50.25328 48.30581 53.98372 54.70407 96.09993 57.27174 61.47834 54.27317 67.49261 38.675 91.83266 50.56802 14.30672 72.75104 58.97288 53.27762 28.20863 46.9887 72.80169 76.15678 63.71257 50f37fe4-3827-4143-a713-4e16fff14575 D118783 A118007 101 True False False 1 47.41317 100 29.81309 66.70959 76.36754 25.9227 68.15312 67.43664 31.10528 21.42857 46.76793 81.54641 69.79295 45.71111 75.8446 50.99542 43.84602 82.55291 30.81029 69.15067 92.85376 29.2606 25.12817 80.18555 23.21855 51.00327 60.02139 62.56511 27.50114 89.22013 67.24481 52.85284 46.61512 81.06857 73.16722 29.10254 62.26257 28.98844 24.91713 77.15723 33.69238 30.9247 24.16043 64.58665 99.06114 85.99503 69.0743 66.79733 53.94301 75.95531 32.29387 23.18716 81.23917 dd69927c-c6a8-4bc6-8e9a-0ab423b176e7 Tyrosine Acid (Amino) M000035 101 L- C9H11NO3 InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 60-18-4 ChEBI:17895 C00082 tyrosine 5895d811-b04c-40cc-92f3-4e3015b72756 Tyrosine (3TMS) A194002 101 C18H35NO3Si3 True False False 1 37.72358 68.34689 51.94218 45.34779 28.76242 41.75248 39.04246 45.45619 32.66486 30.3523 2.168022 43.86631 43.95664 50.37037 35.79042 40.1626 41.24661 2.312557 100 38.53659 36.69377 41.22855 40.542 32.86359 46.12466 45.32972 30.06323 29.08762 43.6495 46.72087 35.75429 36.54923 47.66034 44.64318 37.77778 47.35321 34.97742 40.03613 42.80036 36.42276 35.23035 32.73713 1.66215 26.88347 35.73623 36.44083 33.44173 34.09214 47.40741 39.6748 29.46703 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 9.788338 19.09843 35.66216 11.20678 12.49325 35.13709 50.16838 15.63093 15.78341 3.312705 39.14796 0.07889943 19.34775 100 8.871024 4.164937 94.60014 0.07499252 11.60867 16.64121 20.28102 42.00846 4.15598 14.55203 10.17384 22.96859 14.50554 33.01694 10.05011 15.28633 8.622663 15.15859 35.46349 17.79171 25.78913 15.03049 9.223248 15.49972 12.45915 32.8592 2.869159 13.03104 0.1008007 4.354685 0.3792169 65.73239 64.24773 13.11614 16.60975 13.53311 3.266345 14.56998 f6a88d9f-29ce-44c8-a1c8-4ee014fd4701 NA A143003 101 True False False 1 75.64404 83.46618 86.61537 76.51622 77.44449 89.24491 94.0136 68.28989 78.00805 55.73085 80.04231 43.6332 59.73682 81.40485 84.89028 77.3605 91.97775 64.47765 38.30471 90.21914 88.57553 80.30618 76.01064 82.19589 92.87741 51.67129 76.23319 69.37228 80.76632 72.96849 81.8302 71.35537 79.69506 64.13854 85.07787 82.26331 85.55331 100 74.55739 62.74588 78.20221 75.77177 86.96554 37.72341 76.00034 70.79646 53.31308 79.82408 91.58597 92.81032 81.52713 76.19131 78.76845 39.66516 74.69759 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 37.74633 18.01575 36.81617 35.45841 11.5088 18.37682 34.07952 84.66808 8.370036 34.50923 18.64814 31.53008 14.88391 38.45372 91.07657 48.30272 37.77485 100 22.62318 52.3647 34.86196 24.46478 24.72517 57.92315 16.95448 33.54275 8.137535 22.69348 11.0438 87.4549 43.95974 35.27369 22.70578 34.05458 83.52 14.78999 80.88184 13.83693 26.06167 20.31728 30.50232 42.19093 64.65122 37.13136 416519bb-55ee-4191-9e7b-504a4dcb663f NA A243002 101 True False False 1 44.60481 100 67.09637 46.68578 45.22906 50.58019 55.85403 54.83043 35.14708 33.90266 58.2903 47.05803 61.11515 44.67426 35.67313 72.02538 60.34333 98.25329 66.05156 76.41826 38.82043 68.59694 44.95168 63.70646 49.01564 58.39288 38.6639 77.33752 47.41888 55.05366 44.44481 53.03644 36.31872 50.69687 44.15186 52.33258 40.31112 55.0547 36.34824 57.10629 26.30142 50.23483 54.10109 42.863 46.15325 43.63165 29.81416 34.22593 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 12.8908 26.33274 24.83774 11.96134 13.80897 13.06293 27.54626 0.1997174 17.54478 0.2919648 12.39957 6.853941 0.4110009 16.40192 0.7718592 10.71141 18.91866 10.82951 11.72478 35.33703 3.807109 16.17562 13.51124 23.50951 27.94546 9.960623 14.86044 9.503097 20.10573 15.3434 24.96881 8.894589 17.81965 9.519862 14.63989 16.70356 15.05787 11.3196 13.13667 13.00846 17.80521 11.89272 29.22819 10.86639 16.95824 1.092346 7.142368 0.2720606 19.49524 25.67313 100 13.27119 12.83558 8.987852 28.50206 bdba1211-1afe-4cf4-8ed6-509bff3a2b57 NA A237001 101 True False False 1 50.44431 100 88.4116 19.83274 27.96962 20.91721 26.60332 25.38542 25.24361 21.91612 33.64671 1.618482 20.76911 21.43811 21.99059 15.17919 26.16508 0.8980814 79.91442 27.22266 27.01679 33.38124 27.3139 35.54147 28.03357 38.13708 17.60128 26.74396 26.40975 30.62272 16.54859 42.28981 20.95552 45.05913 24.56725 16.9256 19.21991 21.06891 24.30698 19.52409 25.62767 26.88659 14.3973 29.64924 24.06357 44.77618 17.81843 29.20428 18.8376 17.21057 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 46.85827 100 26.95048 45.58219 50.48941 38.70144 50.8196 34.27417 52.41872 48.51982 37.14162 24.10872 50.00866 75.35638 39.57604 61.95386 4.502617 65.66815 47.39049 36.03432 41.23034 50.50192 25.31973 64.2646 39.13397 45.63854 37.30688 45.50854 37.43716 34.4094 30.32014 40.69404 50.95061 65.10201 57.74784 52.64013 37.43134 39.97548 26.45305 46.81921 59.9003 36.95297 64.30701 63.13723 36.09951 31.91734 45.7808 40.2562 42.6362 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 19.30586 13.88286 100 44.33326 41.59899 16.05206 27.8052 17.53902 67.25919 60.48753 48.99687 20.15134 13.66594 28.4979 15.18438 37.51568 60.82321 48.21604 16.30662 17.35016 51.60165 39.13916 24.22508 15.4013 14.3167 12.36442 31.78101 595a1ed0-76da-47e4-b090-5423bfe479cb Asparagine (2TMS) A161001 101 C10H24N2O3Si2 False False False 1 47.72248 66.23202 88.00066 68.91829 62.72491 62.17646 41.9576 26.64042 51.5008 13.77952 78.3064 69.97688 11.30438 68.20259 54.86848 39.04712 66.13562 85.09241 47.77076 16.53543 53.71224 54.14294 47.01743 54.24166 75.29771 64.56454 80.68533 74.3459 54.79596 53.60464 65.15851 51.12257 98.35096 50.4414 64.89395 49.99823 51.14557 70.68092 98.42393 68.19102 83.29438 49.73077 100 70.15987 10.10499 53.7529 80.32217 49.37354 40.8467 55.28394 66.32069 94.93751 50.94949 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 24.87877 42.45506 14.72326 65.12223 55.3037 37.52463 20.38363 0.02373672 35.90248 55.83875 80.4728 35.36987 0.155542 40.94415 9.682104 71.74029 100 14.24214 1.799872 21.23571 29.62135 38.16957 25.35402 74.04182 49.39773 67.70959 44.61164 45.50953 25.59097 63.57496 31.30457 68.10491 22.7588 47.22908 16.34546 24.28111 65.10638 75.69714 36.93589 61.39461 28.32719 89.68069 55.92169 3.64245 42.97288 0.02935186 21.43414 18.31141 24.04719 41.29077 53.80774 91.23853 36.28927 ea6c60c2-6afb-4264-a2f0-541373db950e Adenosine Nucleoside M000287 101 D- C10H13N5O4 InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 58-61-7 ChEBI:16335 C00212 adenosine aa25aa27-ea97-4834-bb9e-5510415d99fc Adenosine, alpha- (4TMS) MP A273001 101 C22H45N5O4Si4 True False False 1 31.28369 40.76314 31.37931 31.44105 26.55172 35.67384 28.62069 23.44828 47.26136 19.31034 46.86207 23.92787 41.22989 30.56769 37.01852 24.82759 28.27586 35.13793 100 48.22617 35.56994 31.37931 25.86207 35.1005 41.25343 32.3728 22.41379 23.44828 34.96277 38.99488 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 8.612092 13.22805 8.055186 48.31059 19.55222 22.05147 15.57469 2.919089 14.59274 4.624669 25.74482 62.18333 2.359879 16.52202 2.824303 18.63947 22.75978 38.25991 100 33.33112 2.939379 8.720283 18.01076 16.60522 13.94473 62.45226 16.6295 42.19525 13.11912 18.70263 17.88614 40.35419 15.9876 33.45026 6.776626 45.18378 9.981673 56.48043 74.0359 44.4056 15.49269 30.85262 18.48945 64.74792 17.37158 10.49359 41.07238 3.575655 22.89369 20.29383 11.36203 20.66545 32.96863 83.94945 16.94619 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 34.98119 38.49863 68.98479 33.79584 34.62206 38.19486 40.63072 14.57389 44.09252 19.83775 54.26406 20.988 15.39694 43.87082 16.86406 35.49253 41.57565 26.19723 29.34536 40.96202 19.31816 47.182 45.44347 28.93071 100 26.53903 35.62862 59.78539 48.62472 44.5484 38.66777 31.38141 53.12383 24.51575 28.61986 46.38287 63.06242 36.6955 64.60067 27.28718 35.67963 33.85585 53.51484 19.60067 37.82985 20.02268 28.77511 14.59921 40.17797 45.49099 35.04076 43.03627 32.69797 30.62976 37.72353 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 46.92376 53.30867 64.53901 67.0115 59.37576 77.18391 75 72.66844 64.16544 61.2069 53.33333 64.22108 64.4585 60.44204 68.10345 36.17021 57.5 56.73759 53.83855 54.23851 60.3489 61.99468 52.58621 47.51773 100 60.1665 62.72989 44.68085 56.73759 61.46735 66.00799 46.66667 c58e0717-cc79-44c4-84ae-5874893a1364 NA A174005 101 True False False 1 48.18504 26.29849 55.85598 28.83763 45.47992 38.09826 45.28175 64.02269 36.72875 10.06906 54.06187 48.60357 34.05922 30.65805 20.87739 24.07056 45.40188 45.7424 41.79889 100 15.45239 28.59099 28.19262 85.58662 55.34144 33.77628 43.2281 73.89021 25.47657 48.49104 48.49014 39.12115 18.10039 45.26285 26.66339 40.23349 34.48138 48.74895 19.54533 36.6674 21.50505 26.28295 35.05656 8.939647 50.54571 35.67852 22.44657 32.50542 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 10.56507 2.773973 6.702229 52.71124 27.23141 38.25931 20.61692 6.291412 17.51377 52.67101 94.77094 6.239196 36.36471 19.60273 51.2861 28.96618 63.3231 48.96928 16.38625 19.09151 12.24326 9.52317 12.8615 2.966532 100 14.76401 78.34508 12.72446 15.95021 10.40254 59.97663 18.47905 60.14918 11.77958 42.42331 13.14936 93.26392 38.19146 53.56293 21.56762 52.43907 10.18802 85.64009 19.90358 54.58889 6.625048 27.8909 23.10567 10.4153 14.48303 60.35411 62.42992 29.22098 e6cc67f2-b347-42db-96cc-5bd416877063 NA A182007 101 True False False 1 55.1702 98.64861 96.46664 53.11731 68.78524 67.6598 54.95672 2.5782 60.31032 69.57155 85.37846 72.40613 65.17536 49.9671 67.59542 96.35878 56.80386 89.31129 53.94802 49.12584 36.71859 100 67.15311 76.84804 80.46476 41.24453 53.92886 73.07607 63.06403 59.8617 47.16777 52.0348 41.68042 86.479 54.91226 50.00546 53.56419 58.24458 42.68027 89.07154 60.21729 58.16393 47.41339 58.67581 68.76394 59.31799 73.81839 72.85318 48.69464 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 63.5389 29.57439 17.14518 84.50579 27.52856 20.35973 17.83025 32.79076 37.94239 48.34172 13.40106 32.50351 25.43565 56.19003 38.136 72.72778 48.64134 29.61216 50.85468 15.44144 32.1332 56.87321 44.8497 33.20797 13.432 70.26459 78.2538 100 24.53266 23.82488 9.438517 72.51376 60.59319 35.76373 30.2627 39.05199 57.80798 38.87095 24.52772 27.82339 66.46568 60.34305 50.53643 27.99327 26.85417 19.40722 12.46838 14.74486 12.95737 14.33691 29.83548 31.7422 45.62729 38.76131 9.836727 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 59.06214 100 27.77557 3.262703 2.421251 2.716085 14.84344 9.109722 11.83578 0.4115869 1.10263 1.222417 3.833679 1.974575 5.92416 8.698611 1.475502 1.257862 1.647867 45.63166 3.123984 3.981211 3.087835 2.284694 18.03429 1.286447 19.16755 2.384497 15.05576 1.724757 16.19177 2.637822 46.8617 2.433302 55.59026 1.175055 3.198796 2.216958 14.89462 2.028249 10.86738 2.143587 2.674495 0.8925744 2.966139 1.965345 39.88784 4.965432 1.477154 1.098336 4.461662 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 0.8224267 1.37413 22.86457 19.05067 9.958567 25.2941 28.46947 2.635486 11.53281 14.54967 2.541304 20.81055 2.969562 11.45523 37.60526 10.86235 1.818109 49.74016 3.631051 2.467136 1.138277 8.80352 10.07248 7.219603 2.697107 22.67665 9.96267 14.21285 14.3592 17.84307 3.646648 4.361872 3.481862 23.99065 4.557787 100 15.74314 5.900843 19.79354 18.35426 10.44446 2.123058 9.706129 2.152932 19.51471 49.64369 37.20729 2.409716 9.770478 30.84537 2.378618 12.65626 4096305e-227b-4c61-950f-5e1837169053 NA A225003 101 True False False 1 50.98571 100 67.02729 48.50839 53.01968 51.7169 56.83088 0.857528 67.87257 46.6473 67.41741 57.28586 0.2992192 46.93276 52.26682 51.19421 62.96299 77.7188 73.33112 56.33681 66.92837 65.38622 65.87683 74.38927 58.45145 55.06897 40.31327 62.50417 56.99877 48.68424 50.93327 44.33543 50.83619 41.42788 54.61359 56.70632 49.92707 53.3479 47.79012 52.22827 57.16227 65.18764 35.51998 40.62774 49.9696 43.5808 53.79344 57.28167 56.63321 43.46466 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 51.26579 51.8862 61.46233 86.96533 55.1568 61.4632 46.7631 23.88826 57.99395 57.98334 75.14506 14.08567 63.19286 41.82492 57.32318 56.02334 58.94657 33.08831 52.63974 32.61837 56.29074 52.09618 47.12975 56.46744 88.78767 60.99209 76.2238 60.2866 54.05521 48.32726 55.81738 48.43159 58.39315 50.83417 54.89584 56.88083 100 55.55544 54.26902 67.67971 64.35516 62.34042 79.93879 63.32437 12.37234 61.35185 26.33549 55.26042 55.4282 42.69126 60.3894 56.68073 89.59909 53.89685 21a1eeae-3136-41ae-8369-62e1962923d6 D196430 A196027 101 True False False 1 53.11892 100 92.07386 18.8685 23.41095 31.7137 38.06341 56.77338 18.14485 23.1151 34.60567 27.69929 34.1794 18.99246 24.56819 26.75494 66.01257 40.89487 28.71423 21.77128 31.02403 45.18055 21.27282 38.74234 24.01966 33.78143 21.47915 44.96569 27.66012 33.97667 29.77336 38.33779 26.64539 25.95233 19.98222 30.87285 25.95401 34.40114 25.55511 33.19489 14.79982 18.66104 26.91165 35.22238 32.20145 24.91035 19.8402 14.7064 58c19ed9-39b1-45fd-810b-6401777f1260 NA181001 A181001 101 True False False 1 42.68244 85.31033 57.10299 72.01038 65.88011 80.29574 76.33949 0.8016973 84.99531 1.369052 54.34167 72.83132 80.31641 0.7523621 78.2465 85.32165 73.14211 79.31707 100 1.640396 55.74272 94.05556 86.5637 46.3851 83.40656 98.61687 75.89163 78.80278 75.00928 75.30499 83.27114 94.79232 71.71032 56.31345 68.40556 44.72966 73.0549 65.67883 72.82989 73.09422 77.85249 68.34014 69.43895 93.95103 1.541726 56.40915 0.8880339 75.96996 82.65585 41.60229 72.62422 76.90747 67.06519 60.46071 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 51ee396c-1d92-41a4-917a-65c56e675bf9 Siloxane A271010 101 True False False 1 76.82486 68.51617 13.2166 91.87006 13.87446 20.82219 27.49376 22.1163 7.512397 12.19552 45.25289 63.6808 57.89707 76.55808 83.21737 32.92052 9.052773 56.60503 60.48535 42.85778 27.50282 28.68311 16.85749 70.72498 84.89967 88.16083 20.4028 4.984279 8.725444 58.28156 59.38615 53.69127 17.88159 31.61089 100 39.32545 8.7768 22.275 48.15753 48.79474 7.772336 19.92218 48.73539 5.249964 2.773511 45.77086 63.36276 35.15405 71.80019 5.615322 31.65959 15.87386 5.985128 db2fe4cb-526c-491f-ba3a-67fb35d7b1ed D165453 A165011 101 True False False 1 47.37 100 62.80696 58.56667 66.2589 58.39565 62.51965 3.098198 65.51472 3.63615 42.96903 48.64065 3.612615 69.04383 2.588845 61.46646 67.68928 53.78408 52.98917 82.65129 3.25959 60.62671 83.12155 61.41803 40.11398 48.05001 77.86143 59.16538 73.2968 57.95428 62.72221 62.10687 77.8927 55.98291 50.11922 59.86303 43.03428 45.75865 53.67944 54.06229 61.26363 50.75688 56.64794 44.98592 73.71803 4.095081 33.2175 8.248314 65.2929 72.31134 41.45377 61.4726 55.71161 40.95565 47.50999 e1c96184-edca-44c4-bb80-68492e5bf368 NA145015 A145015 101 True False False 1 80.86164 90.93401 95.04255 78.03368 78.8711 90.77267 93.70622 64.39472 85.44012 50.2543 81.4732 35.13398 65.52742 85.84212 86.81588 80.88248 100 62.9131 28.45462 96.47137 94.77145 86.69518 85.18399 88.68003 95.15112 43.82131 89.39111 70.85825 87.87975 73.6134 86.56448 76.71796 83.78307 56.68264 87.89555 82.33544 98.13577 92.17013 70.20216 55.87286 83.13178 73.50249 91.99379 26.60518 78.44281 69.14312 37.11125 79.10377 93.53578 95.65298 89.74122 77.41881 80.87466 28.76905 71.978 52456612-1df9-4cf8-b114-6e9b1ef19f2c NA A228001 101 True False False 1 56.00227 100 51.31822 50.22162 46.94859 45.02481 50.52536 52.67855 35.58847 57.62983 53.99208 11.98381 43.40738 49.79294 51.76458 55.7125 52.30816 56.19042 48.55501 54.7287 50.05529 46.53063 61.09982 48.37117 57.38006 42.57621 50.05808 48.36743 60.09204 41.967 47.71084 50.05976 56.61377 42.35886 55.49022 49.96938 49.59225 50.6244 48.24573 49.86045 59.94058 35.87281 44.14611 58.4302 37.47878 53.36206 46.26289 43.74073 47.15818 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 59.82614 93.64741 36.03954 27.84776 29.0372 12.34322 22.44316 1.328069 50.59843 1.238335 7.833405 3.661163 1.220388 28.6104 0.9870782 15.90059 17.03379 10.20754 1.943939 40.64916 1.509372 73.65565 81.67399 53.36696 100 1.938157 71.33514 8.025062 41.07022 32.83096 47.80075 9.370474 67.67194 10.38215 36.25175 21.85049 43.14544 3.840632 6.910027 15.8245 45.64046 17.74256 51.97066 2.526164 49.19973 1.346016 3.571429 1.040919 15.92055 15.11467 52.36575 24.46141 8.224695 1.736197 12.22275 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 8.178039 17.25285 39.65102 39.18309 55.6292 16.16682 23.57151 52.30429 72.7028 35.92226 26.40435 32.02697 74.29116 100 53.27805 9.241984 22.34524 21.85831 47.07216 64.20255 27.20885 53.44234 42.52925 29.4352 31.89359 57.50152 46.99112 31.383 12.36331 92.3623 12.41802 81.03796 70.86478 54.49336 14.27947 49.13039 16.78471 73.17767 43.76899 56.47202 42.52824 31.89959 12.18374 22.3044 52.87406 78.55017 37.33088 8829a273-5a01-4823-81c7-7063faa276c1 D171803 A171025 101 True False False 1 42.30135 28.11329 41.81138 78.13038 38.61678 51.82747 50.04622 4.508972 59.82473 1.727293 15.07091 17.17942 3.355373 59.78038 80.61996 76.37224 47.26053 29.3472 53.74186 4.318586 36.77229 58.93847 53.72058 7.660369 19.58245 33.2023 58.32481 70.32644 41.78003 33.49322 65.06545 59.23728 52.15904 32.15663 100 37.89064 30.33379 46.23468 55.28231 37.15617 59.20327 38.7004 24.57923 46.0999 2.341434 18.57926 55.25899 46.92559 16.72055 46.59589 59.4727 30.72003 32.58994 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 85.47144 88.36725 90.5043 92.44018 81.32966 86.87231 82.44164 59.41883 86.23154 70.14699 81.35013 92.09827 57.53686 89.7671 73.27678 92.87729 91.07681 82.13716 99.6528 93.16748 77.58684 87.34371 83.66068 81.36275 88.78737 100 93.30006 90.974 89.12598 74.86314 76.63412 89.91499 89.9008 84.41386 77.82863 86.06931 90.44151 91.81088 87.63672 79.25646 86.83168 86.27659 86.10659 88.30117 84.86121 64.41174 76.09718 66.61732 84.70002 87.81458 81.45695 86.89318 86.32118 86.36272 72.44408 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 45.60091 100 38.42532 60.37927 57.42169 58.42286 78.54279 73.18902 22.59599 44.39795 73.63946 68.82454 72.6522 49.29987 48.54419 91.52843 35.89559 76.33331 86.6998 63.38871 46.37299 77.02768 53.63421 68.96742 61.49348 70.27734 53.18382 94.15219 69.04549 48.97084 61.29855 43.83899 45.93425 52.35184 63.09343 68.7921 56.6517 65.78406 42.3343 80.44398 34.84947 62.51924 72.69491 20.6128 57.01917 53.74718 41.91876 50.64806 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 d931cfd2-c0a8-459b-9be2-760745234cb6 Siloxane A259009 101 True False False 1 68.17742 13.40049 94.17983 17.21356 19.51336 31.79831 0.8446842 24.49782 8.382895 15.19659 52.41726 1.021796 65.6279 77.59533 78.21413 89.90577 39.59793 10.93958 68.22729 85.59332 40.47641 27.58707 35.96093 15.89964 73.28645 86.85678 98.59603 23.46604 8.28566 9.557135 62.73122 58.45245 61.86951 19.35151 34.90664 100 43.79419 11.47461 26.4144 52.89636 46.94053 8.480185 26.16913 61.36023 5.845396 3.69324 65.18198 74.89348 44.34451 86.2158 7.913703 34.35427 17.95092 8.190926 556ea0ef-8989-41ae-8023-7703dac7160c D116201 A116012 101 True False False 1 35.35006 46.67118 34.05909 46.79708 43.74809 39.70465 38.41121 66.44901 39.9777 50.20419 52.69266 93.12418 56.32965 34.79828 62.86861 42.86147 31.50687 49.41484 100 33.97956 62.29932 37.29637 34.07597 43.20602 40.5297 84.13977 37.43908 50.87548 37.0288 44.93389 37.79832 46.51107 35.29118 60.36301 45.81068 40.68931 40.35088 71.82053 51.00493 56.41154 37.2067 50.69856 40.51032 90.22759 44.96089 52.23575 92.66147 59.62015 33.33923 28.4883 46.23026 39.00826 43.29851 91.54836 47.66478 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 6.126387 10.55033 62.88795 24.84909 30.32316 43.89079 50.22499 4.626792 15.48378 31.85082 7.368909 62.28536 4.636054 26.8651 97.89308 20.69361 2.81986 100 4.827409 6.586034 5.34086 35.37035 40.56068 6.154902 6.122076 27.6237 57.18418 36.12757 41.88293 24.47604 8.062064 20.19645 26.83452 46.21256 18.47182 58.34169 17.55315 17.89712 27.9102 24.2712 41.64215 4.916023 18.12635 0.3481306 23.22379 3.623391 94.88213 78.07525 18.00755 15.58921 28.82397 2.829803 28.62958 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 22.88975 51.46272 25.17639 8.342183 7.801947 10.77709 7.827721 12.89452 8.224654 21.97834 9.74734 5.259037 14.02179 16.58488 19.11024 14.32954 100 19.38711 9.166577 14.047 28.51475 11.97605 11.16253 13.64983 11.25803 8.555573 15.69009 18.40147 3.092573 22.07212 7.529813 20.04309 28.37461 8.093362 11.23846 14.52074 10.59504 8.356444 25.90026 13.69039 16.5481 15.16509 6.755885 20.06792 10.76467 17.67147 17.29975 12.5667 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 63.38106 52.25771 70.37445 70.59471 41.85022 52.42291 62.6652 56.27753 31.0022 65.47357 70.09912 50.66079 65.4185 45.20925 68.11674 50.44053 67.95154 52.97357 64.59251 51.92731 61.50881 62.88546 75.22026 54.73568 76.32159 75.4956 100 44.71366 73.23788 66.35462 65.03304 61.01321 70.53965 68.6674 51.10132 66.02423 52.14758 66.18943 80.67181 58.31498 60.51762 53.4141 62.77533 84.96696 21.14537 81.88326 86.17841 63.49119 56.22247 81.99339 51.81718 52.86344 52.5881 63.21586 14ad3817-ee30-457e-b428-7d849e112bd6 D293621 A293006 101 True False False 1 43.25773 74.80013 100 36.16961 37.11657 68.07141 51.66648 94.6918 42.82523 48.66361 40.92089 41.20868 47.20997 33.09434 86.69318 56.61356 88.41856 95.11614 47.3963 87.96111 54.04018 83.62359 47.47932 92.12975 35.20842 54.8201 61.62633 82.90279 41.88607 53.07528 47.83709 32.87043 52.20526 83.30795 50.70146 56.53955 51.55176 81.14594 60.20089 46.90791 21.51508 39.60668 39.41646 26.74755 63.74905 62.29353 77.78745 29.74654 c6d27914-c956-491f-a2a0-7fa643b30a29 NA269016 A269016 101 True False False 1 48.60759 100 62.27848 57.21519 42.02532 51.64557 48.35443 58.22785 32.91139 37.21519 53.67089 44.81013 51.89874 46.32911 35.44304 65.31645 55.94937 50.12658 60.50633 62.53165 38.98734 49.36709 42.78481 42.78481 45.82278 48.35443 43.03798 53.92405 42.27848 57.21519 49.87342 52.65823 35.6962 42.27848 39.24051 49.36709 52.1519 53.67089 32.91139 45.06329 17.97468 45.06329 60.25317 41.51899 40 52.65823 36.70886 36.20253 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 0.498595 0.4220006 0.5820917 10.91245 9.562995 20.46345 8.871843 8.945797 25.76054 45.90158 5.719119 0.5557547 11.45951 10.90097 32.39326 100 12.30106 0.5378272 0.3796061 13.30865 7.747586 12.27938 40.18631 9.576251 26.21355 9.392853 9.662476 11.59371 33.2844 13.62488 22.2427 0.4525938 11.94125 0.8067408 41.1967 68.51794 24.60117 8.53948 20.01727 8.542564 48.93066 9.026084 0.4003825 24.47443 6.128642 8.173901 0.5995269 17.50643 32.74223 53.13181 14.90182 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 c219cb6d-0b7a-4346-8b2d-813275d7805e Siloxane A295011 101 True False False 1 79.18309 58.2459 17.15336 92.08865 10.7086 22.48124 21.76318 29.2386 9.845747 8.796553 36.57968 67.05357 36.4951 70.95275 82.95637 27.03277 10.97173 46.97842 32.91661 53.64948 35.13342 27.90745 16.95003 62.95604 86.90775 76.74391 26.70713 4.286575 4.821831 65.76678 66.79149 36.12862 14.64776 32.39889 100 46.66833 11.76163 16.91635 56.58348 52.45773 7.154171 14.83624 36.26004 7.497036 1.652206 38.46685 47.77898 24.57355 55.0292 6.917259 36.77428 19.62307 3.825736 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 95.00649 93.2658 87.32156 96.76896 81.10305 88.47235 81.85662 59.12236 91.38638 77.87156 79.58344 90.20351 55.88601 94.96173 78.29356 92.63191 94.47816 86.24068 92.79891 91.41242 86.82574 95.97707 93.769 87.03771 91.62946 95.53807 95.05431 97.22183 90.3091 72.94166 74.87636 96.02656 93.27167 90.45135 84.67032 88.55633 100 88.74049 87.60576 84.24487 94.00087 91.472 92.36676 82.68737 89.06251 73.05225 73.06461 63.8373 86.58695 85.70579 89.91543 88.5593 91.89278 85.95128 71.92159 c8aad2b4-640d-4e6b-9fdc-81d3e1cb8c42 NA133011 A133011 101 True False False 1 54.93959 81.67688 60.70528 73.51167 60.32179 61.04038 73.42686 31.24537 54.30169 28.95531 57.91018 85.74564 26.53247 64.68931 40.52262 69.47738 66.03385 66.29266 91.01545 68.0595 51.22799 58.84288 55.15702 60.18932 46.70422 100 69.86059 77.73691 57.15085 59.57405 55.22184 69.64857 61.57151 77.03481 60.41359 63.58369 63.88293 88.64043 54.06754 71.02659 63.01184 67.5984 50.10603 77.21636 73.94062 33.4911 63.07236 30.64424 76.34426 68.74215 61.95643 58.60919 65.26714 92.26344 56.39731 f2e03d92-6230-47e2-a63a-820cc374380a NA A145005 101 True False False 1 83.74056 89.66206 73.2496 85.76972 80.40971 88.15736 92.52982 66.84076 84.9053 56.54354 77.38611 50.25452 64.16301 91.84153 85.93599 88.19904 100 61.4355 39.07753 98.33804 89.68235 83.77704 86.12912 82.49181 94.23972 55.92341 91.30927 75.39171 84.94315 73.3263 83.75992 81.13632 90.74688 62.45137 93.87108 83.82087 98.54684 87.12848 73.04484 60.71779 83.12038 76.61837 89.74745 39.59893 83.33463 75.09325 49.97459 77.48094 94.34887 91.69102 86.697 76.96967 84.65702 41.77381 70.79012 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 19.02415 30.71276 14.05388 48.45139 38.45325 45.81217 38.14067 2.70232 39.86781 2.113632 42.24411 85.51343 2.730308 37.07054 5.049809 44.77254 38.39587 57.64707 75.18822 38.57983 5.387352 18.01535 34.55119 32.94481 32.2565 100 43.11229 60.89806 33.2774 39.92626 36.96077 54.16811 40.12891 47.39341 17.37948 45.1518 19.6104 85.39146 53.64181 53.7706 42.36921 47.21371 27.97366 88.90861 42.32864 2.949184 81.92183 3.216434 28.92032 34.0178 21.83146 36.2914 49.30523 72.46552 40.55893 7a1c7e74-2392-4c09-b32b-842c27c44fbb NA176001 (classified unknown) A176001 101 C20H50O6Si5 True False False 1 44.18965 100 52.10863 33.03356 33.67383 31.75173 37.01719 42.29425 21.81711 36.58986 39.10487 33.95421 37.96565 32.76539 37.9683 46.18627 53.7226 46.95852 39.10598 17.44125 36.47013 46.77569 36.35753 40.62458 35.05279 39.08865 35.16973 42.90595 29.75555 39.99099 32.14452 44.64807 35.29406 29.04963 32.08981 36.69588 34.0689 31.80953 34.79952 41.94166 26.17994 39.20035 38.17214 43.12788 29.39963 33.88072 30.60616 28.39729 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 50.83048 100 32.16292 40.23143 23.89066 32.34579 29.8363 29.01662 24.90985 26.75391 34.16093 0.8364787 29.21983 26.01719 32.18173 32.83345 27.96338 0.6630623 68.70358 25.20227 31.95277 19.08027 24.63953 28.32576 28.53304 29.7434 23.92224 25.40437 28.77933 30.76677 20.75306 33.17874 31.88738 34.35417 22.3797 18.637 22.84771 24.91449 26.57769 19.93404 28.18719 26.07139 13.64964 22.81881 38.65099 28.02129 26.69838 23.6098 22.07323 24.16897 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 00a1ca4a-36c8-4dd3-a6c5-86ce69e5cc2d Siloxane A240010 101 True False False 1 12.60053 11.43264 4.336557 16.98514 4.811455 4.288033 6.087099 1.217467 5.068697 3.190942 4.400033 10.14151 1.237595 12.74011 12.66738 14.5053 15.01623 6.945648 3.593112 11.1612 14.15189 6.892598 4.644014 7.269585 2.442047 13.11938 15.53761 16.94176 3.682305 3.660136 4.160744 10.70642 10.15222 10.75048 6.10635 6.675893 17.40305 7.505649 2.691471 6.354544 10.14952 7.976336 3.375974 5.518515 11.60734 2.152572 3.084106 100 11.60093 8.039084 13.03524 3.292726 6.034089 3.577547 3.976388 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 d1f78dc8-8041-4a30-b7d8-86d3d91f7c6c Siloxane A147007 101 True False False 1 57.52297 55.64279 69.1384 36 43.75568 57.18616 59.67452 62.96449 58.06998 66.14593 35.33333 45.72577 65.45654 100 53.33333 37.97701 47.04598 40.74713 57.86207 56.97509 61.31521 35.17241 54.67031 57.73085 46.49481 62.6309 48 59.7964 42.08046 44.42529 70.46222 40 38.62069 54.48276 49.77419 72.6748 57.5362 66.56342 45.94071 60.80935 43.65517 f172da52-dc56-437b-a5e1-871d6803822c NA A141006 101 True False False 1 36.1037 73.98721 52.91951 38.79055 48.76458 42.04622 40.01795 37.6664 2.308294 67.03968 89.51054 42.09281 43.7792 31.69547 64.52987 100 48.17017 56.52353 50.8498 38.2141 92.03399 93.285 84.87508 66.76364 34.66368 45.97153 47.13388 68.36366 39.42958 54.28257 38.52236 35.87744 30.70127 66.40269 64.54805 52.83424 35.23959 51.16276 39.02296 87.69272 63.43685 59.47625 38.71424 39.25694 38.31393 49.17229 53.53004 71.87405 45.20886 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 46.06214 100 50.2504 34.37933 34.68351 38.72042 40.57771 41.24204 33.45041 36.33342 38.03423 37.28582 45.76531 39.10492 34.27328 56.27378 53.64881 51.73317 46.63157 44.38807 35.66687 51.76414 35.3145 45.49534 40.1125 40.31668 38.81582 57.44316 35.9613 38.64344 36.05357 41.54592 35.74863 34.97993 37.84913 37.03744 34.7779 35.33885 34.99012 49.46141 26.84177 36.6926 41.19368 38.15729 36.01197 36.7425 27.876 32.72446 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 24.52019 67.48984 87.9598 69.68302 13.01842 32.44813 51.33981 28.00867 29.59292 14.43501 37.02921 11.51851 59.80013 27.41727 15.00857 50.048 71.37526 74.83514 95.53072 10.12222 13.74201 56.70564 38.10052 100 21.12264 33.64574 18.35331 35.11242 29.36826 23.71103 22.25567 92.84724 23.81843 29.46761 24.7359 39.23062 13.10478 25.59135 24.05824 85.6947 11.74803 64.51376 61.80194 92.41871 28.06925 33.2284 9.197301 31.24343 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 6.960443 19.56766 39.69582 28.23756 15.97827 43.27055 47.92394 32.0113 24.83689 25.1073 1.577218 41.85394 1.767181 33.14178 72.27172 23.51439 23.11256 74.66636 2.187938 21.8772 17.57236 15.42519 42.51941 48.98428 19.79847 38.49788 35.64318 21.47576 33.73478 41.64512 20.53809 15.76765 9.781087 42.33307 11.8293 100 39.56787 19.20988 32.58402 28.89985 29.81587 16.66113 19.89911 39.27289 65.00971 57.69041 8.370606 27.53685 50.49593 21.92214 25.93292 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 41.94366 100 27.56657 27.98541 14.55406 24.61428 39.82303 33.02824 11.53084 4.528302 28.87328 27.38291 39.62498 9.29145 7.673625 39.87421 55.12378 9.456041 34.74977 31.58638 10.65536 17.7218 15.72662 37.95865 22.05774 26.21303 19.08537 38.34103 17.04704 39.63201 29.88358 54.21283 14.30215 16.04108 15.85709 40.68614 30.93804 37.68801 24.24662 32.52275 23.33735 30.92633 23.66854 24.05527 7.169811 13.57922 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 51.84837 100 48.53988 21.7185 18.54355 18.60066 21.84064 31.42282 17.8251 11.51577 26.72524 21.97724 24.45662 22.06123 15.90744 26.09913 2.125604 56.97968 36.19751 27.90661 16.71837 14.29143 30.01172 16.9261 25.92921 25.32303 27.71951 16.06615 32.72454 18.68077 35.70132 21.6274 56.49475 18.38282 24.7528 19.0275 24.40021 13.54848 27.56357 13.84784 22.20424 1.256039 8.649 21.04942 22.13607 36.05492 21.46768 16.04555 12.27862 16.77421 7ec01dd6-9d05-4efe-bbdf-8fac91fd5b0b similar to Glycerolaldopyranosid (6TMS) A231002 101 True False False 1 71.24828 62.02614 87.06168 0.9730262 1.194728 45.5616 16.66667 2.866585 20.11569 0.9976598 4.363011 100 3.89817 5.081299 3.89817 5.877962 5.136813 2.863962 44.20053 81.35532 2.42005 3.977725 2.903739 2.824185 2.625298 2.427622 5.441328 0.7020569 2.386635 2.37714 3.221957 58.14556 2.625298 2.704853 1.428747 4e4bc9d0-713c-4327-a2bf-6d206508dd04 Shikimic acid Acid (Hydroxy) M000607 101 L- C7H10O5 InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 138-59-0 ChEBI:16119 C00493 shikimate 1e0dfe20-fcd1-43df-8de2-901e95a51523 Shikimic acid (4TMS) A181002 101 C19H42O5Si4 True False False 1 38.6902 43.29063 73.58001 57.36382 72.76516 60.68085 51.96884 67.6909 92.91807 64.02033 73.28468 66.07072 73.26662 95.2421 52.39568 44.45883 44.3399 49.68578 39.78571 100 46.69025 85.6056 69.63006 58.9322 43.48026 77.85634 52.10508 74.26035 36.75323 70.8279 36.97128 96.33442 62.04939 81.76714 53.15915 83.56638 46.17898 97.55277 62.96971 78.89054 65.2436 53.10039 42.37653 62.07444 84.32152 89.87881 74.13119 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 49.48881 100 62.73473 64.94105 66.06196 66.76927 64.83358 65.67543 56.63264 77.40851 74.8037 65.41615 75.10502 67.95154 76.25274 87.30136 58.33936 72.76278 64.79143 34.59217 82.62543 79.00035 78.37489 80.01371 58.91481 63.312 77.27582 76.93874 64.80174 51.66917 58.42778 42.08097 68.88773 62.5377 67.65073 66.56453 67.70282 53.7514 70.41358 78.38916 47.93754 68.96105 73.77494 56.07434 62.18868 70.70647 59.42487 52.37021 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 38.73951 52.84365 4.171572 78.25964 53.45867 45.46689 67.92879 48.79261 65.0788 61.70571 62.41362 55.77156 90.79324 75.37556 61.45216 66.38959 15.90263 6.84792 34.9082 28.53383 96.25832 5.25712 90.90065 77.62453 48.32505 22.51184 76.55537 49.21929 57.47069 40.29074 82.59873 43.44584 99.8153 46.12345 73.5756 76.30639 92.28629 47.53228 56.79485 58.34394 38.34502 100 76.05314 31.2459 49.01977 96.66366 66.36156 45.87169 1bd58e58-4f8f-4271-9c7a-93c441b35df2 NA157004 A157004 101 True False False 1 82.37333 79.4289 85.80579 82.07941 71.903 76.84002 64.9566 13.13378 87.1246 15.87629 68.07211 85.91542 14.1304 85.34776 41.28056 78.62813 82.30013 89.48674 98.48006 76.14877 29.20209 67.93748 73.71628 75.34669 79.56905 95.49189 75.917 100 84.71313 67.15617 69.19567 95.52937 73.75613 79.88947 72.53185 80.96593 75.75123 85.51588 77.49469 81.46316 72.86492 83.87749 72.05026 99.36184 78.56994 22.92136 79.37963 81.0659 73.50595 73.92514 71.45198 72.41741 89.35993 97.45342 74.15559 6d51580a-d60a-41ea-97d9-9466692782c4 D140626 A140018 101 True False False 1 33.64254 66.00373 39.42804 45.04987 53.18331 50.46907 67.68214 67.89424 34.12079 36.08037 67.08551 61.44119 64.8036 36.97294 25.96787 83.18523 55.25215 83.59878 81.26097 58.13108 36.80963 100 42.39262 55.21245 59.73626 66.36659 41.23637 87.16428 52.16125 56.86778 38.84926 40.74024 26.75062 27.70692 44.00108 60.47723 46.2213 55.72611 30.32421 80.16904 30.48007 49.68114 64.96976 25.26892 55.90223 39.58186 28.36579 50.22993 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 93.31809 73.72784 94.18334 87.55817 69.44682 88.67841 74.0108 48.68691 93.67566 89.72045 79.13879 73.65993 44.76762 94.06467 64.68777 90.84885 96.55601 74.12983 97.14802 71.38699 69.84637 91.67481 84.75011 75.71871 93.0519 92.99297 87.72504 89.2541 100 72.71226 64.77702 89.6216 90.37926 75.49328 74.97479 83.07775 98.56209 88.47514 89.72978 74.06203 87.15871 91.67109 94.82636 75.13455 67.23294 88.16471 62.23214 52.93023 70.43385 72.9987 67.93169 92.7752 96.58111 86.64346 66.69189 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 42.74026 69.17614 44.0469 36.57844 42.69816 41.4656 38.35354 52.5601 3.895893 39.55276 54.54614 38.12187 43.94542 31.24632 44.73555 57.41654 43.31838 0.3444062 69.6246 45.24054 36.17345 39.51617 71.18108 40.80922 42.10401 47.94571 28.76158 32.35064 57.38241 42.20023 33.58498 32.5293 26.94971 32.94469 57.11335 38.54569 35.15629 32.04349 34.21734 33.51724 100 49.40551 41.33706 33.9001 36.69482 45.37072 35.69739 33.62119 52.25606 36.77727 6129e707-5ea7-469b-8ef5-99b8c86d4240 NA A275004 101 True False False 1 49.96749 100 55.13783 37.73291 47.82374 38.5731 54.84245 70.19331 24.84868 21.63832 53.17006 0.2929499 41.36581 58.52003 33.32029 20.38461 77.30079 57.54734 68.4425 75.81092 64.17867 20.15233 74.92033 28.94606 37.10145 47.55691 60.55845 31.7619 44.51086 36.51857 54.99239 39.12603 57.5015 16.27953 33.32745 31.5733 54.96482 35.63609 53.90892 16.99543 58.81255 9.983988 42.03238 54.10289 40.73829 44.77322 27.82491 15.93558 29.18915 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 7e9de64b-c241-469a-acc9-99fa9f4f504f Siloxane A219007 101 True False False 1 43.01061 76.12521 16.42797 65.0836 24.47305 18.15387 44.18407 5.728502 19.71582 12.20051 24.47651 66.5864 4.325973 45.8309 83.82365 58.42879 56.12422 47.14978 12.29749 73.73622 100 30.36692 22.0396 45.27399 21.59443 54.39178 59.78894 68.21503 28.80703 14.9831 14.69367 43.18682 42.12121 70.58681 31.25914 28.83828 70.55312 30.51448 9.661093 38.47012 40.41843 37.3077 9.335934 33.03291 69.63227 10.71961 7.513813 14.63623 90.46528 56.5583 94.37145 10.95569 24.81981 18.40199 15.84005 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 36.33077 38.62133 37.81599 51.4986 51.99855 54.32315 54.04925 7.052609 67.60768 6.670143 51.14215 70.6168 5.461684 53.10766 57.3451 49.10835 61.21877 73.92233 65.76413 9.641228 43.63913 58.42519 59.13107 55.67489 83.64594 58.17361 57.58114 48.82702 49.51716 48.43213 64.99416 57.75776 52.49655 34.78668 41.4516 30.81647 71.54546 47.31136 52.74998 47.61271 53.2426 45.86112 100 67.68877 8.979686 58.84383 47.22334 48.39986 38.90002 48.30315 51.14248 61.83359 49.10335 22dc410b-13f7-4989-9fd7-9c8508689d3f D288804 A288013 101 True False False 1 54.75322 97.03055 43.21933 44.94551 59.71355 51.11234 80.25873 93.67481 30.05788 20.83125 66.98115 51.39578 77.74509 41.05994 17.42986 90.53285 41.22371 76.23438 99.39111 99.70933 20.70697 100 33.53536 47.94194 56.89962 84.90791 39.60997 58.49392 41.73442 46.70788 41.99981 57.77678 15.49777 35.50277 44.07774 73.00166 49.32344 80.69785 16.25085 83.12534 8.777016 53.08877 59.90517 40.51256 63.56663 29.29202 15.5301 40.14174 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 80.01799 65.6954 82.57281 82.21124 77.73753 89.58868 70.00906 76.06086 84.05643 100 82.95612 73.88025 75.7894 82.73039 74.22188 81.8569 73.90385 77.55088 95.01659 48.35768 82.7817 81.84381 83.11613 76.59224 85.20163 80.58315 80.87428 79.98209 84.2576 80.60461 78.26371 85.21886 85.50926 73.48582 78.00381 87.25055 77.83515 76.38962 76.91515 78.73051 84.21837 83.95622 88.89765 81.21785 69.50632 82.37475 76.39506 68.67423 53.41773 60.52976 66.81065 89.70827 78.41906 78.73791 66.02489 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 38.21513 83.6795 58.558 12.96168 10.55201 12.60068 12.14895 12.20599 11.30647 11.149 12.21463 12.06413 15.76932 12.36535 11.92637 17.77888 0.9876314 100 9.865181 14.41994 13.7852 12.97079 12.59403 13.67936 11.24374 10.93237 13.63569 11.0406 12.48396 13.27688 22.39291 13.11855 47.79059 11.8839 13.5992 11.72713 12.23631 11.35831 12.4061 10.40376 12.65615 7.319336 14.05275 12.01464 29.23438 9.572718 12.09576 11.31955 11.20159 645cbf67-e21b-4fec-bc91-9ee4f72ff2bb D114625 A114010 101 True False False 1 48.28426 77.3103 56.12194 90.49871 80.60226 73.4966 75.31841 13.25582 74.78761 8.7722 31.44111 99.46922 7.944926 77.91908 17.30916 76.30658 72.44039 98.03658 93.59637 83.10003 22.90362 46.65281 86.28247 97.41354 59.40005 89.11247 85.16888 92.39246 69.52745 93.2427 87.85287 90.17324 79.6978 83.94539 54.97324 78.65583 50.34394 76.41804 78.71739 94.45325 67.38538 76.52128 76.57816 100 94.162 12.65121 83.01353 7.567214 60.79496 61.32056 45.65797 77.48713 72.00835 76.29069 75.88359 79a3773a-2d31-4e93-810d-9f040895a4ab NA A194006 101 True False False 1 42.68015 86.91329 43.15585 57.88178 72.16273 57.8638 62.50115 44.3338 53.94284 89.2384 68.44493 53.50462 67.55597 79.23253 71.46633 67.82105 49.39716 51.7501 59.51857 100 73.57578 68.10991 77.33402 77.90086 64.43249 58.5518 64.45689 56.99174 67.92513 64.21859 61.05171 33.58957 63.92744 50.05247 79.44227 55.58881 70.05377 45.20485 62.26692 65.0178 59.54767 68.29091 81.36459 17.61744 61.43224 83.38805 55.25923 64.398 c6a8783c-05d6-4101-ac8d-a24671bbcf2e D222462 A222008 101 True False False 1 50.47499 100 59.18908 70.23209 65.57943 63.89619 77.97491 71.08524 55.65589 60.18987 74.03072 67.61271 73.25615 62.07535 53.0402 85.17797 60.65226 83.21012 71.49039 94.5634 56.50347 80.81946 71.39845 84.79265 56.2435 69.18467 63.85878 90.18839 68.06902 46.85848 65.34503 49.22175 55.61284 59.97087 60.88663 68.45367 65.26471 65.82184 53.15194 82.79264 39.49655 68.22295 69.60557 42.29163 67.74621 63.16153 51.08299 52.86622 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 51.22552 100 46.1141 76.74534 65.68928 63.27141 45.39416 9.26491 62.67781 11.11808 54.03031 49.8121 8.349515 65.56876 19.19858 65.08942 52.13494 73.51968 42.97169 34.32134 19.86908 62.18784 58.35375 57.4916 57.2177 50.07581 64.61086 60.31115 59.22932 64.38299 54.92345 69.26987 60.79328 66.50812 47.29572 69.72057 40.37679 38.98265 81.3708 68.1399 62.45499 75.01067 50.98624 46.52467 67.0629 16.9599 45.37725 10.19901 37.98236 40.16351 47.02539 47.66746 72.68082 45.30235 44.26934 bd653469-55dc-4409-8ae5-a49fd4373018 NA170001 (classified unknown) A170001 101 True False False 1 41.62627 100 43.89193 44.38815 41.94413 42.58707 52.47803 47.22112 33.14631 67.44932 42.30579 43.50161 49.90644 50.24581 68.50616 64.97983 45.41369 55.97158 54.67157 32.28831 67.99809 52.48212 45.70795 49.37059 50.21342 50.06637 45.45333 50.19644 52.00934 48.97184 45.58356 40.59224 68.69656 42.15237 50.41917 44.07257 43.92827 43.09144 67.68961 57.90099 53.18998 53.28937 48.24071 41.13055 39.95079 47.14226 56.83615 46.36518 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 38.83295 100 49.86114 37.33957 28.70765 31.41821 31.71802 36.17649 18.53035 39.27082 26.18316 30.30204 26.88249 52.25493 35.37804 32.22662 41.72635 33.64878 32.72038 32.19512 25.90573 31.07994 30.25626 34.26223 42.46744 28.17955 29.48493 26.17584 26.78329 31.70835 29.2 41.28433 27.70046 30.2439 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 50.96101 100 46.86444 71.60547 71.64954 78.54123 85.36213 93.70524 65.98197 64.66102 82.48261 68.70465 81.17812 74.47483 48.55904 89.42867 51.63017 76.32895 74.92491 92.22404 56.93636 79.91782 76.35354 83.84444 71.18525 67.27757 71.64764 76.32331 61.08311 62.80286 59.83082 45.48821 51.70228 53.12994 72.89492 76.09068 80.27378 67.02438 53.9504 91.12539 0.7536274 36.65199 77.59141 74.9834 42.55711 78.25929 69.81344 49.7463 74.34159 37850da8-3982-4b0d-b2e1-a7a5e3ecb7b0 NA A155004 101 True False False 1 43.09571 100 24.20758 16.63363 18.71726 15.75501 17.40984 18.51003 14.7857 19.88463 18.76001 16.29197 17.42675 14.86476 18.77141 19.49022 33.14764 18.17653 16.37416 14.41818 19.81449 17.39436 16.16257 23.40986 15.13985 16.77382 19.53832 18.35085 15.77096 23.40389 14.97942 34.65023 16.53982 16.04857 17.57963 16.90017 15.7602 14.02806 17.93009 20.89798 14.67082 18.12714 19.92245 48.86673 16.79519 17.37969 16.18559 16.11264 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 46.69347 100 43.1151 52.425 48.36773 49.82866 61.78765 62.87247 22.78214 48.10315 56.28735 0.7354686 52.95277 61.04662 47.96608 43.97377 77.03683 56.74894 69.18869 66.60764 44.31534 49.48653 64.24493 49.59806 66.11391 51.11124 53.2749 49.21088 73.01582 49.7785 52.71601 50.63547 47.15955 48.99066 43.1511 53.3696 56.58506 50.0952 54.62837 44.79416 65.47388 33.99491 59.20477 53.89158 20.56304 46.36281 53.72719 41.11758 43.05458 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 32.95454 50.07285 63.24869 55.55427 37.87164 71.82667 69.79675 66.83031 55.29707 46.57661 47.14067 62.85533 78.39003 41.64816 76.91043 55.55134 62.38345 34.09091 58.35358 35.82225 55.21717 70.7801 60.6384 60.448 45.28302 77.60818 68.27244 45.93312 67.68327 67.40491 38.21648 59.97218 36.36364 50.9166 52.43427 84.95239 100 44.65125 71.8362 88.0362 78.79292 38.36478 42.42928 35.22727 67.45503 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 91b710f2-5869-4818-a56c-aa4f85f06ac3 Spermidine (4TMS) A220002 101 C19H51N3Si4 False False False 1 22.90134 12.76611 12.96625 10.83481 100 14.48468 70.80469 15.81528 10.83481 23.80859 14.03197 9.769094 12.07815 15.63055 11.01243 28.75789 22.62516 16.59626 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 33.49603 56.16982 37.54363 31.43176 32.21853 37.52914 30.7229 2.505773 32.67294 0.6578311 40.46027 86.40842 1.851929 28.45662 2.10362 37.14923 26.76249 40.41689 72.4445 28.24088 2.228329 50.99826 36.05656 27.76606 34.13433 100 31.97361 47.95002 43.01983 23.78413 25.25195 45.74103 36.02295 32.84111 23.61805 28.44425 24.37035 70.55074 39.57943 36.60433 25.54312 34.11967 23.00615 87.18485 30.83207 0.9116899 60.35537 2.058351 26.85336 29.10574 37.01018 32.12209 34.125 66.68479 39.02709 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 66.62955 81.40374 52.30024 35.41047 60.80825 53.86924 78.33576 45.18844 29.99479 21.64349 57.03986 2.614478 53.58737 58.74246 27.3871 13.22355 66.79597 1.549218 77.86771 78.74592 73.57497 100 23.68321 51.70824 29.15496 58.49324 43.1533 79.04482 29.83503 55.1181 32.53965 68.98001 61.79333 56.04204 19.72109 16.41269 32.09953 63.54948 36.18592 74.54241 17.81371 67.43881 8.02637 62.86824 58.00835 60.44374 88.57133 36.36451 14.63614 30.00766 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 48.89166 100 31.82212 35.33617 31.59058 28.19212 37.15839 8.500045 31.06479 13.67022 28.1333 35.40041 8.04882 34.28629 31.86843 35.86615 33.43314 30.1202 36.09063 17.14394 66.38646 64.4161 34.84561 48.46382 30.7371 39.23174 31.4901 55.59826 34.55527 34.89383 30.92582 71.87689 30.72832 51.76094 31.69283 46.78267 29.49664 30.79739 33.62606 30.83518 33.71068 24.47829 35.41891 44.35551 12.23175 28.78982 32.45319 30.45743 52.00689 26.44845 30.13847 26.92355 36.26292 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 13d31296-ea78-4bca-a547-af2ae03e32ac Glucopyranose, D- (5TMS) A198006 101 C21H52O6Si5 False False False 1 19.29135 31.14692 17.99219 22.56478 24.91753 19.86193 23.51078 0.6143345 21.00299 1.16041 31.431 16.39435 1.053145 24.40752 1.884501 23.2817 24.92915 22.60257 16.04705 28.87042 1.863274 20.15934 26.5906 24.55483 20.66013 15.86866 27.39583 24.73533 23.74821 25.34278 27.51879 23.55533 25.00672 21.15973 19.69949 18.49709 23.01953 12.84907 15.55657 20.20387 22.43649 21.62712 19.6594 14.48015 29.16785 1.632453 16.54507 0.7020965 23.22286 27.11048 100 21.95488 21.27656 9.959929 25.56591 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 74.15453 100 56.90799 60.92494 54.08002 47.64191 56.41293 6.651071 55.29108 48.29036 63.32471 6.880182 55.69941 26.17606 59.87649 61.74302 60.64949 28.834 66.59097 23.89597 62.55647 53.64986 58.81733 42.75687 64.34164 71.1567 69.6777 50.01317 55.41515 55.1281 58.81557 63.24475 60.14189 62.30399 49.53641 72.43916 54.02683 39.4658 58.38041 52.84657 53.45954 36.80264 58.18164 67.86152 5.285314 30.8845 6.177032 60.91465 56.57014 67.94829 36.83452 52.88865 41.31345 47.58679 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 63.30722 100 32.5354 84.02095 78.08726 50.59731 33.96903 16.72654 63.99139 25.25076 33.03289 94.68927 16.13557 82.83363 15.22019 76.98789 35.9841 86.73274 97.25926 28.41457 29.35679 72.15559 74.59328 73.82388 38.77081 95.18052 87.94256 91.41825 73.01037 73.81522 49.69781 84.38848 75.53757 80.36078 74.40241 58.40993 42.7987 43.47305 46.98125 84.80692 78.27769 90.6712 64.79625 71.007 80.10181 18.43253 67.20204 11.41962 28.66284 31.1208 42.6121 76.77357 89.35103 65.58656 49.96978 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 93.87115 92.50549 81.50481 96.6619 85.5434 81.41082 70.59989 74.54389 94.23739 87.26653 80.03152 84.2337 71.2614 92.86396 80.01493 93.1721 72.25985 84.62354 98.68594 64.66123 92.72681 95.00022 93.87032 88.32626 96.92743 90.29567 100 88.29564 93.63753 82.67052 77.0547 91.02258 98.54865 83.36948 87.49981 86.5383 90.04572 74.09332 87.86494 84.84947 95.7056 90.00185 96.01007 82.45795 87.93134 78.37176 75.65289 77.18691 60.60355 64.87992 89.00813 89.75229 87.08898 84.54144 71.35542 011c13a9-2e87-47ba-8bfc-b4b403574ae9 D141181 A141013 101 True False False 1 28.32627 51.94584 63.91091 36.82591 41.00583 53.7956 49.93594 38.20973 59.86467 68.3364 54.46671 53.37058 41.63078 55.97469 68.00038 58.55744 44.91655 50.81572 36.41852 100 72.05309 82.68306 66.60484 39.15284 35.66899 57.55951 70.60157 42.98545 45.31533 36.452 48.49813 38.86882 63.236 61.63116 41.11696 40.06052 49.91348 43.81762 54.82183 53.27088 47.59983 45.33828 47.98149 23.70786 50.31933 59.91883 47.73482 50.82886 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 72.44477 51.19219 90.46999 75.28571 72.00588 59.04399 20.50281 64.16833 34.71897 53.00615 98.34621 24.12455 92.43318 41.34012 78.23536 75.16303 83.81203 93.00325 71.89039 55.04488 71.97421 65.26343 78.90205 45.4623 93.21692 94.83223 100 73.36749 67.52237 72.98986 79.4847 78.28188 86.02232 74.4622 73.8513 76.18988 73.42925 47.08006 81.41779 83.46249 81.38506 66.68803 70.58614 86.7563 31.94806 62.31353 22.17 66.03381 77.36492 57.29745 77.53344 87.45254 62.00816 67.60061 3dd5cd2f-352d-4acf-accc-b5b6d7bac5c9 NA A143002 101 True False False 1 79.15509 84.42363 90.61537 76.79765 81.58004 91.9789 91.71693 72.7422 84.69685 63.06107 82.44671 50.27709 71.76462 78.54919 80.94767 78.45019 94.03594 67.40711 49.33496 91.59543 91.5209 80.6803 84.4604 79.63426 94.39144 55.06371 72.13474 74.18505 87.58092 74.88424 86.47455 76.15439 76.87051 64.25476 86.91677 82.52754 81.94063 100 74.93771 68.94501 78.04387 78.11614 93.4713 45.95572 81.44756 79.46434 55.54672 86.36638 88.34595 93.09007 79.7025 80.72313 85.54863 48.50538 80.67375 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 90.39436 94.22963 90.79781 94.24323 81.16222 83.7004 87.51939 51.70208 90.96731 56.77182 71.97507 90.26418 39.71489 94.51566 95.72102 90.24634 88.1349 89.74833 91.98239 64.74112 92.83362 92.0026 85.27087 53.12416 94.16143 92.1967 93.81137 100 79.54487 80.21059 90.43031 91.80684 83.03335 89.45261 85.7883 93.80307 89.04379 78.97324 88.42886 89.22847 91.38184 77.79052 86.31652 91.44733 55.08979 72.60565 92.38203 89.20513 77.00155 85.30272 92.71106 85.17501 77.45544 1ee4abba-feaa-4032-b9d3-b960ce150775 NA A211007 101 True False False 1 53.2879 100 51.78922 47.71909 48.93427 47.71328 61.90805 57.7999 15.81525 48.65998 47.54306 55.0219 60.41223 50.06352 51.40129 81.85107 56.40431 65.8708 68.60438 36.05614 55.679 64.78899 45.37166 63.41648 50.97677 56.02089 47.98089 73.31062 53.64666 54.07217 52.67013 50.88833 50.57848 45.82002 57.86059 51.81684 47.29851 51.86501 47.2524 61.97247 35.12946 53.34629 52.82178 25.1074 44.46091 50.11612 46.98949 43.66912 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 59.98161 100 46.53771 15.77644 17.07494 12.99138 27.6538 18.77975 10.94122 13.68323 19.04943 12.34374 20.0883 11.43855 22.59595 96.98675 25.02291 27.6305 18.54655 13.49812 23.39776 9.413917 26.71883 16.57761 24.36922 34.43631 13.59648 48.91845 12.33601 81.36815 12.10166 20.05569 19.24614 15.3642 14.91985 15.29459 22.42463 8.951909 25.64734 16.96008 31.28102 11.93588 10.84403 17.9238 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 49.04953 100 55.82102 62.30434 64.7032 62.73904 66.29577 59.71181 55.74721 44.34454 61.32561 59.83261 58.76392 59.78876 47.23531 87.24165 55.71722 34.51349 66.65513 60.28721 52.58054 64.44745 60.85889 21.3656 58.70892 73.29284 62.21658 21.07654 56.23181 61.76849 61.15938 62.51005 58.10138 61.93925 60.41419 59.77412 58.83027 58.61967 40.21957 69.25526 34.47639 72.41705 72.80473 48.33656 54.18831 63.52423 35.34602 54.90276 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 53.24371 100 74.17242 61.9943 66.74854 66.03536 73.2439 73.73948 59.08359 77.77045 79.37694 54.46808 63.96922 75.49813 85.81809 87.05735 60.15413 81.874 74.00403 36.61555 78.26704 90.3879 82.89068 71.02367 52.93212 67.81816 76.17344 67.16093 71.1268 42.84518 61.23299 42.42741 72.32921 73.00319 64.53412 64.59352 56.80886 64.66519 85.8968 84.38747 51.91235 60.42989 93.92753 55.85264 62.00672 64.35515 70.20427 48.32257 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 d32d29bf-7b89-4c5a-bd24-beca81df81ce Asparagine [-H2O] (2TMS) A151002 101 C10H22N2O2Si2 False False False 1 5.774406 10.18525 73.25741 9.008454 8.35271 21.08721 32.93879 6.944525 11.30558 2.281033 27.63067 7.430302 49.94697 5.985741 2.744221 93.03732 7.079221 2.235226 7.377677 15.11283 4.790677 4.037279 14.32508 16.23408 14.09509 23.56033 8.890221 5.134095 2.618858 6.190107 21.08264 11.13125 37.92697 6.245454 3.117805 15.07996 9.228345 10.02597 1.055257 7.112957 8.644032 100 65.09521 5.431379 4.739151 15.38344 1.419801 12.50825 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 54.9996 100 57.54276 63.38482 67.90238 68.42281 79.54398 70.75719 1.252864 60.00197 62.74268 74.02577 2.593672 67.37238 71.36931 59.52908 54.00116 91.99263 0.434406 68.84719 82.59636 75.70966 98.77519 56.67424 80.27769 65.99557 88.3617 57.06696 73.80613 69.03989 76.59898 67.14173 41.09745 70.22698 52.50297 55.29525 63.00584 61.087 71.14185 72.70081 61.24451 52.68953 85.46535 0.5717221 35.69979 70.11311 70.26952 46.15161 71.03709 70.88467 54.86738 57.94048 f4b16d3f-4b7f-4011-8d1b-c0e7f15c6846 NA197007 A197007 101 True False False 1 51.24263 100 64.25455 28.35751 34.85234 24.96649 31.44008 38.63256 17.25792 16.69806 46.09605 31.08528 36.69156 25.7303 22.22545 48.30603 61.2051 50.86035 42.70048 12.48266 22.17823 47.89071 28.94345 49.1743 36.79911 38.21905 26.61028 58.24784 27.51922 39.65383 27.84232 52.87846 21.52285 27.34082 27.48396 36.90215 27.18063 31.80084 24.91976 35.99461 14.28894 32.76023 38.83936 53.58866 34.82517 28.4262 14.51709 21.9974 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 c9210bc0-178e-4999-a783-c29038e12a70 Glucuronic acid (1MEOX) (5TMS) BP A195005 101 C22H53NO7Si5 True False False 1 89.86936 46.89426 5.644565 6.655164 8.084792 22.94799 17.63618 55.53365 3.019473 10.35248 12.02859 14.78925 3.031797 3.869855 2.218388 78.39536 5.188563 5.558294 2.4772 3.96845 26.97806 4.658615 36.25832 3.611043 20.80355 4.720237 29.80034 5.102293 72.06064 5.681538 86.78827 3.574069 3.253636 5.126941 27.31082 7.653439 16.69953 3.081095 4.596993 1.528223 7.049544 5.681538 100 8.725659 5.989647 3.426177 9.046093 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 37.86933 78.65771 35.98636 65.46026 65.34251 66.49968 86.21199 75.19425 62.75544 58.13577 63.3884 0.01220488 72.51369 86.86636 72.01012 50.83929 93.33958 35.52073 85.76465 86.61501 92.52165 54.70159 86.57117 63.6548 77.64307 85.19161 79.85457 65.7853 100 66.61246 47.55188 64.19241 34.7486 50.33007 58.0839 74.84261 79.22164 74.59885 70.34928 50.53281 90.8922 39.03363 0.1498908 70.00088 65.19225 34.9875 65.18915 65.8643 41.99448 72.64888 e56961f8-8f0e-4571-a4b0-c844c67dad2c Alanine, 2,3,3,3-d4- [+CO2] (2TMS) A142001 21104 C10H19(2H)4NO4Si2 False False False 1 14.53887 12.7121 34.95037 45.48225 8.614825 43.44751 24.60411 84.52517 18.53483 16.34489 13.91581 21.79081 51.54141 11.45781 12.69029 16.70094 17.9257 37.02485 13.45935 11.28349 13.16887 18.00597 36.3694 53.47724 9.24591 25.85917 15.88116 34.59248 33.99073 8.55682 7.888631 46.61059 33.18048 21.67496 34.87616 29.46969 20.85547 13.08194 14.58991 14.31488 9.825805 100 27.56553 19.22407 12.9155 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 36.94864 60.69179 59.33484 30.66639 45.61846 69.77463 45.2244 0.8195733 55.57991 8.383495 21.62001 54.2732 65.89909 43.42384 54.52118 46.35142 68.93503 44.39255 2.736227 58.48813 58.26944 41.94287 53.58484 53.45221 58.55765 48.49568 100 32.77605 41.34239 50.79292 61.74398 32.45018 40.91013 46.64867 20.9109 53.56784 50.13906 40.72464 56.44792 58.52288 49.19478 34.70177 39.66939 6.564491 27.30574 38.38067 44.84415 9.495545 75.69112 73.48806 53.91391 27.40513 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 64.01456 87.77948 50.98039 42.58848 52.19077 50.41463 69.98688 76.60683 0.3692314 27.5354 18.47828 59.50346 52.27382 73.90425 39.02424 16.34922 91.80335 49.67756 87.66237 87.1209 100 18.1611 90.37403 30.24091 59.24419 65.80559 81.96421 34.57384 88.08649 41.24588 56.80484 41.2419 56.84792 15.24847 36.19615 43.78891 69.20573 39.81045 74.59486 14.9849 83.48668 12.55573 0.5681168 50.1935 54.99405 52.08772 57.85299 32.05817 12.13702 43.10557 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 64.98147 100 57.43222 81.93608 79.20788 76.82705 68.59402 15.99567 62.87648 22.78489 43.24411 87.76714 13.99079 89.78288 79.81115 92.61056 86.93272 85.96316 88.749 29.80659 74.19445 71.87899 74.04287 39.83228 86.68587 93.45109 93.71487 75.03472 70.08056 75.47572 78.74641 74.94379 75.55121 71.09254 75.40981 66.08433 75.33665 48.68172 80.92255 77.19344 89.70148 69.52351 66.38288 85.94951 21.35704 66.86766 17.62176 82.92582 88.55116 42.16901 82.11576 92.18188 60.60529 71.68519 202e4ec3-8441-447c-9298-cec00ed974f5 D230150 A230012 101 True False False 1 47.51694 100 54.79133 62.1324 65.65688 60.75687 78.81274 49.88332 57.23373 60.72784 71.7048 69.03887 64.95429 66.79307 44.59625 88.53585 54.78499 76.9078 73.93822 91.48613 47.79462 78.6311 66.5201 78.41354 59.93802 73.32352 64.11196 80.61122 63.6673 41.1927 63.97475 40.66186 48.85461 62.13029 64.79266 67.11976 69.01618 60.6152 51.84015 86.58957 37.47066 68.22138 68.59689 45.01337 64.48683 61.0145 48.10383 59.59647 0f3d1985-dba7-4525-92f5-cef822a2a08f NA114002 (classified unknown) A114002 101 True False False 1 2.220805 0.5668245 37.90052 4.059585 6.845574 50.53084 24.87859 20.29192 1.788489 19.31218 100 18.23514 14.67249 32.99876 16.73137 23.99674 51.57876 11.56299 8.540051 46.15704 9.734182 0.7669617 0.70011 4.85251 3.075768 8.694067 0.662012 13.36425 6.570176 4.055492 53.43526 7.82599 0.7258787 11.7487 12.54033 34.65694 55.57598 8.251779 24.04596 7.336885 2.352288 9.320506 10.63542 11.96502 2.069502 40.43221 21.39872 25.67528 35.02484 60.75308 7.798925 16.26141 14.65043 5.558472 42.95811 12d39077-7a6c-4ba8-9ebb-cfff87cd9770 NA211001 A211001 101 True False False 1 45.8171 100 48.74027 31.06156 30.12719 33.3577 36.85944 37.46204 17.56034 34.18337 38.56221 32.87754 36.65417 33.16168 33.28395 41.45669 59.96724 39.24685 39.35708 26.21397 33.43349 40.41826 32.84544 41.8962 31.43885 34.58466 31.80262 42.98615 30.14967 42.2011 29.91021 46.40061 30.94601 26.92228 32.46165 33.89639 32.32034 30.45464 33.25305 39.77423 23.35906 34.62076 36.1864 22.22125 32.48647 33.99456 27.1471 28.78151 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 22.97421 37.25125 11.48236 66.49535 34.79443 54.76273 49.07098 47.6395 42.84184 45.40325 36.69622 38.96646 62.23444 46.13041 92.2365 61.92812 18.5103 60.00471 44.419 56.93075 42.04462 34.7558 46.13562 57.03644 39.88634 40.16948 51.61284 60.87637 56.21631 27.47185 76.11547 23.8434 45.47171 100 65.87102 45.87505 53.03745 52.23215 56.75002 40.36026 18.92203 48.57775 32.18161 27.40423 41.42862 58.96637 85.51887 23.17746 c9e19ff4-22bc-486a-ae85-d15a84be75f3 NA A140003 101 True False False 1 50.26199 100 44.59916 17.61987 21.50086 14.40651 18.92523 19.68465 12.3849 12.7256 23.41709 12.26007 19.23282 17.09422 11.96672 21.57653 38.76433 27.31165 19.87745 20.75984 14.34613 23.88222 16.87191 29.83105 15.31774 15.85863 16.0762 22.44446 11.74572 23.84844 13.59957 42.03293 12.02314 16.18734 10.73337 14.74148 14.05503 16.70982 11.55296 19.42509 9.219552 18.38852 26.69284 60.79631 17.28094 15.62971 10.02498 11.07515 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 3e37cfeb-3282-4590-86d0-d30a3a0ef1ac Siloxane A104001 101 True False False 1 43.29904 79.03896 18.70869 64.76601 70.33288 28.34883 51.6566 69.63405 29.33117 20.30311 66.25632 91.82478 73.09337 41.37948 82.77117 54.19907 37.16293 89.9207 44.96386 49.22104 100 29.38425 26.64534 73.61229 18.92682 60.11867 55.7076 68.11446 24.27389 76.28302 58.81178 49.87399 40.07676 96.2497 68.06859 31.25338 54.96664 36.95047 24.41762 81.6277 40.0179 42.987 22.55565 76.47504 88.05759 19.29541 90.6808 66.34767 47.6993 48.23394 78.3712 25.82664 36.86414 31.96265 68.4557 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 63.12817 49.32832 35.43481 33.50641 48.66608 62.14324 25.98409 90.8146 63.79076 60.2637 97.22524 87.91506 36.53488 62.61313 100 26.19112 89.0431 29.68672 32.41592 87.74739 48.62742 45.62214 64.80344 40.67354 48.31337 28.2634 69.38047 55.04757 31.80976 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 f73c78b6-6873-47c9-8466-d5641b804bc3 Siloxane A253006 101 True False False 1 15.10479 6.002753 22.52595 5.502625 4.984338 6.520522 1.069329 6.066021 3.189335 4.744433 10.15127 0.9198242 16.60417 12.56299 17.28718 19.88722 8.436822 4.724896 13.79633 14.53944 9.754091 7.13392 8.322268 4.089788 16.11245 20.28433 20.57365 4.288597 3.672851 4.021647 14.29429 13.20472 12.03207 5.678983 8.009356 24.22519 9.476905 3.487724 6.45953 12.40429 11.21212 4.228489 5.792983 12.59844 2.541567 2.58824 100 13.26715 9.533038 15.30088 3.404946 8.018991 5.441127 4.165013 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 25.88817 42.65206 19.68826 71.65228 57.99078 83.14564 69.78662 1.261957 66.09865 63.63284 85.92727 0.7819023 65.71457 6.825631 81.50572 77.82725 76.45677 85.93218 72.57761 5.529891 25.74818 64.60616 66.05161 51.03196 100 68.2518 83.16998 53.96117 72.09961 62.96685 76.87685 72.2985 81.26525 30.89608 73.19781 29.54141 95.17245 71.87914 78.55309 66.1352 76.32511 56.72042 91.63137 78.98734 77.3754 1.421488 58.33888 67.78922 23.69468 68.02917 85.49827 80.303 70.6611 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 35d9ed81-80cb-474d-a365-d7590a3b0e0b Glucopyranose [-H20] (4TMS) A177004 101 C18H44O6Si4 False False False 1 54.21374 100 43.82303 25.91553 27.71519 26.5258 29.22806 4.77211 29.24969 5.641111 23.09083 21.91243 5.540104 29.905 7.551361 26.42872 29.31754 24.19684 19.03796 29.9119 10.82713 68.09584 26.21342 28.65278 45.08189 24.51659 30.79703 24.95924 30.4311 24.86229 28.3113 25.06938 29.10448 23.17933 39.05229 26.56594 56.52299 23.78327 21.18963 23.93408 25.76329 22.23075 25.06154 21.44988 31.76189 8.719501 14.68973 1.259935 30.55967 28.11087 46.90739 24.96778 23.968 20.04756 21.67557 19b5ec6a-0881-47a0-8f72-d76dd8efd861 D155405 A155014 101 True False False 1 54.77124 100 60.06261 41.30322 50.104 36.22911 54.23488 2.117712 47.52167 32.49484 35.75612 1.621584 53.09642 3.233421 44.60371 45.604 36.33683 23.17252 50.24129 1.499136 92.62704 51.81927 57.79845 58.13571 38.61506 55.94392 38.5938 53.47623 40.92173 53.81702 36.59459 55.92849 37.43554 49.56412 38.87576 49.91796 31.51916 24.03809 33.37096 47.08104 33.6252 42.64762 30.54808 54.37103 21.85416 2.832386 48.28767 51.4526 48.46145 43.57285 36.05652 24.27432 32.40074 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 28.93148 61.53839 26.84715 11.18756 10.50117 13.43927 10.76604 0.1699796 16.07664 6.799514 18.1375 0.3960517 12.83081 9.073671 16.78022 15.8355 17.43216 15.68465 0.3011858 100 57.67117 12.95723 12.18592 24.30686 13.94055 13.36128 25.13646 11.09483 12.74074 16.29113 51.94714 8.14801 26.30745 11.71153 25.1587 26.37363 11.13794 13.04495 14.97635 12.24816 11.36009 20.80837 15.04331 0.3904063 13.80697 0.2417414 17.1359 9.777774 26.78614 12.55902 16.36505 18.39501 13.92561 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 64.99038 64.73952 66.57331 60.22287 64.31418 60.58828 64.13532 1.861788 65.41185 72.1721 85.75388 2.280007 65.34754 1.329904 60.24662 64.80824 66.31651 100 65.62366 2.557584 65.98801 65.05185 65.22797 66.07298 90.07573 65.88165 75.84882 65.96449 61.88892 61.00721 65.77674 65.06154 62.4054 63.74711 60.16183 65.41869 86.59758 65.56487 66.56266 64.50955 64.49948 66.69697 87.39868 65.5613 77.4994 1.848728 60.00382 65.06082 64.82489 65.24971 70.30888 77.3004 62.25914 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 25.98792 38.95017 80.29892 35.27447 49.4282 49.93969 29.97288 33.08717 64.66816 81.95111 44.58727 44.25956 26.95254 51.02588 91.98919 29.44456 61.17468 24.83402 25.09971 28.1362 100 37.84211 61.83689 55.79963 23.68725 33.9749 55.92982 34.45905 41.48596 23.21445 34.35718 13.97985 77.26971 44.22136 33.66099 30.55851 40.74185 22.44278 82.67117 31.75319 51.26197 1.002916 25.94637 34.95134 44.52514 38.14511 57.65982 63.88639 32.82199 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 127cba80-4bc0-4126-82b9-de1f3d1a6dbd Siloxane A168009 101 True False False 1 61.66254 79.53705 32.72774 91.29082 44.00127 25.60476 52.38445 23.82367 33.4107 18.99031 36.78915 67.36068 26.57313 65.43786 79.06741 80.2856 90.07614 58.78688 24.14275 80.45 100 41.73998 33.61641 55.69322 20.37301 69.1125 81.06059 85.16364 23.17879 40.91904 30.0387 67.67418 57.17065 78.15544 44.73468 42.41848 89.67842 43.40375 20.50994 48.04267 54.96202 50.50549 21.94529 43.61277 82.6359 14.91963 35.21068 17.15868 85.84689 61.7249 87.90331 19.94108 38.45168 24.41941 35.74266 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 bcc26e3c-e565-403b-b405-df532cc52023 Siloxane A130003 101 True False False 1 77.09254 75.24824 40.76778 100 41.72066 42.2447 50.62035 21.72068 46.79965 43.26545 35.76172 65.08481 26.48359 75.47425 80.4657 80.44221 83.04191 56.99203 45.49543 74.99724 88.20515 58.18972 57.21763 52.64014 42.71422 80.06178 86.50307 94.96027 44.95303 35.02747 29.6356 74.35414 80.06678 70.37251 44.03294 56.13539 97.60461 54.49702 40.56309 50.77274 71.61277 70.76138 41.09779 50.12383 67.21005 39.42817 22.25666 21.77268 73.8882 54.58634 79.98042 37.53564 57.57108 44.13937 32.4382 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 59.93544 30.10204 54.16742 66.10981 35.20408 55.10204 38.2653 38.2653 49.4898 50.5102 53.57143 42.85714 46.93877 47.41512 67.34694 47.44898 58.67347 64.4998 77.90395 43.36735 47.44898 82.7934 56.22404 43.87755 89.82489 61.12779 36.7347 60.71429 57.97815 48.97959 45.40816 61.43331 36.22449 68.49377 69.89796 44.89796 57.14286 41.32653 68.98553 57.14286 38.77551 100 42.34694 51.46684 62.92404 40.81633 58.63961 35.20408 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 24.85793 24.47257 100 14.34599 47.2131 49.26159 63.63636 15.61181 23.62869 16.87764 17.72152 17.29958 70.51913 13.92405 12.23629 65.88112 13.71308 78.63448 13.71308 12.65823 19.19831 12.23629 21.09705 15.18987 33.64491 59.80632 54.32794 13.08017 12.8692 15.82278 56.7235 71.1075 17.51055 12.8692 11.39241 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 61.17489 16.35519 62.90921 59.34283 13.9001 6.341045 48.01311 47.27391 31.80016 42.21042 82.46429 41.22987 48.15837 37.57331 49.54301 14.05313 69.3499 100 30.78434 37.79128 61.36767 47.69397 62.15748 51.49308 93.36638 65.2615 80.14772 54.75714 50.64037 35.75753 69.24627 60.10464 67.02109 49.95333 31.40998 44.06326 33.16753 50.01215 67.89178 59.08014 65.6039 52.1927 86.85815 61.22921 31.96847 56.40605 43.14104 19.44474 18.78027 54.20846 50.66879 50.14661 81.72809 33.0807 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 62.92353 100 60.04924 24.71569 25.56458 36.73426 25.26017 19.18683 41.19184 23.14411 26.19254 22.09526 15.78444 34.07549 14.90232 31.34474 30.16729 21.22945 39.3152 21.01648 13.4696 83.40953 33.51509 22.20737 40.85131 36.78182 29.66735 26.50438 38.45013 29.1113 29.16444 35.08868 33.73574 20.20701 38.58233 38.35772 56.02028 37.63805 41.15728 23.72926 34.15812 35.3483 47.19973 23.11497 19.85899 28.73266 22.7702 32.07918 22.70341 19.81599 38.68283 44.61816 36.99596 42.50649 24.07096 bf54480b-fdcb-4035-b26b-82c8f2c4d025 Benzene-1,2,4-triol M001237 101 C6H6O3 InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H CHEBI:16971 C02814 b7ae07e7-8c01-459f-872c-e408e19cf173 Benzene-1,2,4-triol (3TMS) A161002 101 True False False 1 65.31882 66.96329 67.44557 73.56747 50.19086 63.21331 41.36356 50.52899 67.93728 70.35019 59.58928 65.01319 40.29803 66.57405 51.85059 64.31132 70.6591 56.89571 100 54.47587 49.7975 61.89996 75.82594 54.99697 67.00418 78.31525 72.54171 72.21037 74.09479 61.20784 50.08928 70.47056 71.0211 56.52785 58.90731 69.43286 66.40822 78.71436 67.72007 53.55972 66.40482 70.09201 74.36433 65.66712 62.01348 51.79883 66.19203 44.47427 55.031 48.21166 58.26148 64.75523 67.30138 74.40833 47.10278 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 41.92925 41.85009 46.78671 35.09702 41.83527 42.68937 42.12403 18.2377 50.45427 33.1688 28.64211 31.61688 15.66824 39.04671 19.74743 42.84179 41.28773 41.72169 44.76276 37.82479 21.56226 50.46907 41.4297 39.27629 36.90618 41.54145 42.41677 100 46.0937 39.31915 44.14598 36.25432 34.64921 43.69314 45.63976 43.82566 46.19222 36.56907 29.09152 36.06137 46.62445 45.51815 43.09619 37.21655 46.91182 31.10283 36.9687 18.68302 48.9239 38.37359 24.14971 52.23054 42.55453 33.67019 36.22427 4ecce1ef-4ac5-444e-8499-e543f3f8a305 NA A147001 101 True False False 1 85.87913 87.38149 88.44839 93.46047 80.7997 93.12334 92.33979 73.0787 87.02883 75.65556 85.9174 68.62804 72.05163 93.06081 89.52068 91.09113 99.0717 81.09953 57.41075 99.84949 94.62856 86.89287 83.741 87.74466 93.4532 70.72623 91.57676 84.54506 94.01321 77.08292 85.59494 89.55981 85.21556 82.12644 84.20211 88.17592 100 94.29659 86.69971 78.53126 90.4996 87.02295 95.03999 55.02592 84.51 85.24063 62.8137 85.01095 89.96109 91.223 88.32422 81.78815 88.7243 55.83897 78.55008 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 66.92741 77.46091 59.25885 82.79103 73.01582 64.46704 64.4425 69.13577 71.58161 74.70295 68.07511 89.05752 67.03471 60.72857 73.19016 71.91714 65.80924 80.49676 100 64.60736 75.95312 67.746 66.5543 71.45242 79.70112 94.71304 67.55199 79.05333 70.86357 73.86763 61.56895 78.47128 72.07355 84.32932 71.61836 68.70288 67.20143 86.44839 80.19375 81.06748 70.93983 82.85226 72.98688 84.63789 78.7504 63.71516 74.88264 65.22717 65.3556 63.69641 66.01215 69.08328 74.74658 94.04951 66.26913 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 33.76413 73.85472 38.34088 22.09003 28.904 24.71506 23.75684 25.94553 20.57999 38.8042 28.96084 24.42586 27.53947 29.98821 29.24944 31.21722 100 40.11378 26.07084 24.75191 37.08364 27.63577 28.01783 32.38484 25.76807 25.09025 31.18472 32.68375 21.29292 37.37732 23.26301 37.13162 30.16823 24.47912 26.74704 25.33321 22.36737 23.47754 35.60531 29.01977 24.22983 25.7387 25.8639 24.24958 24.4497 29.66051 23.07646 26.24982 58fd387c-81a4-43a3-807d-e631aa2db468 NA180004 A180004 101 True False False 1 66.39538 34.1758 65.94533 40.77786 52.5997 47.48031 51.88606 78.95493 40.13525 18.21082 66.99144 54.31132 47.86502 35.62402 31.03161 34.45797 67.33602 61.89904 56.49218 60.20934 23.13883 41.16981 39.96424 100 56.55305 39.36956 54.63753 92.50446 34.89257 68.04027 59.06401 60.26723 31.29674 60.54981 40.71211 51.95709 42.43528 59.53188 30.04303 49.99461 28.069 29.71605 42.07679 15.36717 59.59197 44.71242 38.86255 41.59307 5b46dd57-1d7a-4dcc-8c71-e769d018aa44 D278931 A278013 101 True False False 1 73.5013 49.37312 78.75989 71.96148 60.40792 77.22571 58.25943 33.04881 76.40981 89.94622 65.42382 59.42981 33.08889 71.83041 48.03789 72.18835 72.32252 58.99322 100 52.78384 49.73126 75.50925 77.92213 60.26421 81.38428 73.24649 70.9634 73.01621 81.6096 58.05555 56.43497 75.82232 74.37183 58.76213 62.2463 73.02608 68.44304 77.80614 83.13028 62.20186 69.59406 77.77893 82.09155 65.37056 50.56171 88.75996 48.43432 37.1166 51.87753 56.31555 50.56598 81.42542 87.46421 78.42895 51.73911 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 15e09103-49ce-4e59-9909-e7cee08024da Threonine (2TMS) A132001 101 C10H25NO3Si2 7536-82-5 False False False 1 55.74218 100 42.30281 71.99656 59.90261 51.79741 48.99629 4.759337 63.6874 6.512893 48.26143 46.8897 2.758823 57.67639 2.513036 75.81295 39.87878 60.15622 58.54492 49.0003 2.513069 69.3525 79.57786 69.58979 71.25074 51.43018 82.78884 64.71012 64.82373 63.86755 58.91875 63.65313 78.36501 72.0703 42.71524 58.62296 48.01191 31.28029 57.59869 67.32201 70.23438 66.45844 52.76532 50.43501 87.35637 6.09803 38.85572 4.591432 40.7233 40.03194 40.53268 61.37403 62.90666 48.98972 49.04523 b5ac5c95-8091-4b98-9719-ea0221b15a64 D171367 A171024 101 True False False 1 43.63633 100 37.16889 41.05761 32.62841 48.14437 38.82462 44.7467 31.82809 37.0388 42.14687 41.72906 47.21827 45.76263 45.86493 48.28611 46.70434 45.10235 39.7286 34.11686 44.18786 48.51812 46.08671 39.46708 43.03338 36.46836 48.38583 41.54828 40.59317 34.62303 43.54145 37.52565 43.80482 47.23658 45.09508 44.51478 40.50876 39.33462 41.43764 43.6028 29.34917 41.35113 42.40236 22.02642 46.0428 42.23658 35.33406 32.53137 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 8f68d468-9a56-437a-9c6f-ec0f5b173d91 Siloxane A211012 101 True False False 1 56.71418 70.60353 28.39047 89.31722 36.36387 25.46688 42.86501 14.80443 29.15508 22.13059 29.72267 60.19675 17.3332 63.59292 73.20818 74.68855 79.31415 47.33237 22.35037 71.65069 87.61433 42.73859 29.03559 42.43975 17.31203 67.40723 81.86153 82.09224 22.32652 27.12398 26.99201 62.25893 59.58832 66.63889 35.12856 38.72853 100 41.1732 17.84267 39.43629 50.65396 48.6697 20.45983 36.20605 68.23405 13.6199 25.85773 75.73272 56.1768 78.86677 18.49724 35.673 23.32063 26.53721 c2e295ea-0050-4b71-9be8-eea870af3667 Alanine, 2,3,3,3-d4- (3TMS) A138002 21104 False False False 1 29.88038 41.38357 37.04546 38.08878 30.11563 36.7504 45.05316 41.11643 27.66481 29.34476 39.04041 77.58241 32.43089 34.57071 6.059277 33.33068 34.27432 39.73418 91.13105 42.17172 39.56938 38.02499 24.09623 34.83253 33.50877 80.96491 28.36922 42.9253 33.30143 29.95082 33.50744 32.1571 26.33838 43.60447 34.9362 31.54705 36.248 95.71903 29.80197 44.6664 33.70282 39.1773 33.04094 100 33.50877 39.9269 81.87666 49.61058 39.96013 40.49176 27.86417 35.22727 84.61988 41.18953 70398f21-6d08-4f6f-8e72-7ad7efc52a8b cis-Aconitic acid Acid (Tricarboxylic) M000113 101 Z- C6H6O6 InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1- 585-84-2 ChEBI:32805 C00417 aconitate 0255a350-a680-48aa-a8f0-ef6df39159e2 Aconitic acid, cis- (3TMS) A176002 101 C15H30O6Si3 55530-71-7 True False False 1 34.36426 56.70103 86.94158 41.58076 61.85567 48.79725 47.07904 24.74227 63.91753 78.00687 57.04467 40.54983 50.17182 100 22.33677 54.29553 29.20962 27.14777 34.02062 76.6323 49.14089 49.48454 54.98282 51.89003 49.48454 60.82474 24.05498 48.45361 26.80412 35.05155 66.66666 47.42268 59.45017 42.95533 44.67354 25.08591 65.63574 37.45705 68.38488 31.27148 50.17182 45.70447 51.89003 54.98282 46.39175 55.32646 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 55.7337 51.83354 10.88575 5.424989 14.99765 16.1309 4.907975 1.453282 100 9.561834 18.10135 4.613578 2.030447 5.31225 45.86308 20.51789 25.81714 10.12389 15.41704 6.432776 6.440404 57.65686 5.770366 4.634562 3.481557 12.84783 6.307102 10.19567 57.8858 13.17755 5.877994 19.49877 12.05376 39.92802 17.38169 6.962427 59.4845 7.864545 8.336185 4.960006 16.99662 9.088666 13.54323 4.270152 7.145322 5.55881 4.77788 4.865795 16.46904 8.013898 16.45933 21.66577 26.99852 3.670961 15.49047 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 21.26736 19.1119 21.74564 25.88464 23.60733 22.16939 23.3078 21.10004 21.29917 28.69939 23.10607 26.79077 19.44076 22.29636 21.21915 21.32763 23.33462 22.07944 30.1787 20.90381 28.99435 19.70803 20.67521 21.55171 22.83794 26.60303 21.6282 100 23.59414 23.05082 21.96676 23.44802 22.11676 23.59035 21.38352 22.74602 22.66379 23.21119 23.83781 23.96073 21.36739 22.45415 24.32181 27.47267 21.07423 31.16568 27.82136 20.05101 21.5223 23.09515 22.03482 24.4047 21.68789 25.48408 23.94383 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 22.12507 13.15835 9.531843 6.307888 4.701158 4.268325 7.542345 5.650489 6.765392 6.683248 7.788618 3.174049 8.301112 7.70367 3.436784 0.692962 100 7.998927 9.685399 8.578909 7.130778 8.84841 9.446856 7.447864 7.252455 6.175319 8.76855 9.426669 8.105743 13.20108 6.976381 20.76914 3.335856 11.44284 7.944256 7.624768 7.642791 6.492684 6.585523 9.078905 0.4105225 5.897806 2.927254 2.979441 18.56709 6.47422 8.364352 7.674553 5.905576 f210498d-01e8-4be7-9d7f-f216095079e8 NA174001 A174001 101 True False False 1 48.30511 100 61.02377 31.63675 37.48063 33.11367 41.79187 47.91812 21.16217 26.63358 45.50828 35.91218 42.11785 30.26446 31.3688 61.80242 61.99842 70.91198 49.03767 24.98319 30.94362 68.24671 29.78325 50.5671 38.64345 52.17766 33.25391 63.09971 32.0649 45.87053 35.24674 46.45798 26.97814 26.2352 31.71656 43.38449 30.94364 38.85888 27.09457 50.5644 18.76808 37.93076 40.44375 41.67385 35.58714 30.91126 22.13954 26.40881 3fcdcc5c-e3f7-4a2a-b064-f4c0545bcee0 D226501 A226014 101 True False False 1 62.60111 100 55.07624 59.17833 52.9216 56.79557 63.85169 86.37271 8.594153 50.49924 38.69324 61.43795 15.69798 60.06308 83.10411 52.4798 48.36214 82.4759 68.92942 93.7565 71.41512 86.81674 43.23889 70.95827 53.1912 86.71831 60.84998 60.20633 62.61416 97.72116 61.82213 49.02599 62.14803 65.92076 40.81597 61.50741 55.54871 65.99527 57.53915 67.28687 40.59767 69.88763 30.11384 60.55228 61.36299 48.28497 57.83067 63.5081 41.93435 41.76855 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 57.17325 18.45389 28.22532 44.6207 9.52022 17.37796 11.23698 27.44378 28.05158 75.05843 13.87591 9.36415 93.84019 8.115597 17.22592 23.93308 19.04044 19.61004 17.20547 12.6416 30.17295 11.86126 11.23698 32.2741 19.66852 98.98009 12.79767 9.988427 14.6705 15.72723 9.52022 17.28805 31.13094 100 70.18901 16.96189 15.80758 10.92484 11.70519 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 90.07894 77.2781 77.39127 88.70982 72.77872 79.83709 68.27214 61.63233 83.15101 92.1776 71.67049 75.03226 59.13714 85.69295 70.75307 87.06413 78.40002 75.60697 100 69.12128 76.17014 88.0118 86.01743 73.08422 88.02949 85.82957 90.46157 88.1777 86.65591 68.9595 66.35999 86.92038 90.12685 77.53042 72.99371 82.73617 84.22531 77.71288 82.90496 72.17595 85.9911 86.08373 88.35775 71.88776 75.47724 85.75921 66.77918 64.92902 63.21851 66.61329 75.38825 83.05431 82.93968 80.43382 61.49059 52da2f72-199e-4cd2-b190-f9f74f93e5bd NA A216006 101 True False False 1 46.21975 100 57.08589 51.26323 51.03196 48.24072 56.79454 53.47174 41.41264 44.09799 53.06441 52.10996 59.28459 43.92387 38.1967 70.17983 60.92785 75.0785 58.93891 76.91386 35.67443 67.61115 48.27354 69.55639 51.26478 59.35613 47.59929 76.88846 50.26672 38.89945 47.4137 49.79129 35.83401 44.89728 47.04134 53.89518 47.43269 48.05424 35.65016 61.56753 25.98376 47.23849 52.22733 41.80769 50.43951 47.47873 36.10487 42.17881 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 7.990377 5.957208 15.54826 8.12879 8.353114 9.471008 8.441609 89.46033 14.39633 44.38139 36.69049 11.84936 70.60741 2.343136 100 8.063671 1.903424 7.281795 8.874591 4.799932 69.22865 8.289426 6.794837 10.0067 40.64972 7.543637 2.99187 3.457178 13.49692 8.948845 8.808429 5.527852 5.426815 14.22141 11.58538 5.597197 13.78465 8.803079 36.07038 8.587655 4.518171 8.823868 9.051105 32.90526 8.158073 49.85768 26.48489 74.54536 6.183807 4.08653 39.30686 4.969165 2.695785 36.44708 10.25657 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 38.95222 46.01911 43.38909 53.36519 54.60789 41.89209 51.18754 51.31566 41.82772 64.83809 59.94881 69.71924 54.38322 43.09644 70.68797 43.18327 47.06932 60.70121 60.14438 52.85723 76.58788 34.30486 40.85212 52.83874 43.25776 53.59383 42.103 100 45.48252 52.58086 48.37001 47.73887 42.11005 61.45725 51.79635 45.39201 44.75677 51.75656 50.30171 62.6837 41.68571 47.20775 42.39928 69.59358 49.66534 66.36892 66.78912 54.75092 53.0467 54.29047 51.50039 48.91642 45.3865 47.54523 53.73351 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 49.50224 69.51111 79.23356 40.05785 33.91584 53.71037 47.87039 85.93664 26.19401 30.82904 44.62521 42.70547 61.74843 33.76004 80.13822 45.04414 68.32609 64.63174 50.6861 100 34.15692 53.4459 29.87415 56.41273 28.26332 38.0006 47.95803 42.95742 27.13362 35.66899 42.58339 46.06657 40.1223 61.64392 31.46248 62.16056 52.17482 96.41331 31.40961 36.59386 6.140018 31.46297 28.88598 25.31865 78.99191 52.06558 63.07374 21.34894 313875a2-648f-49d9-bebe-fb3273538017 D282022 A282013 101 True False False 1 72.27684 58.97773 15.68192 87.44085 12.73237 20.55489 25.48695 25.81518 8.927073 9.958599 39.87667 61.20615 39.31575 69.58584 81.76279 28.91564 7.682815 54.07507 46.59895 41.84599 28.69724 28.98996 15.32731 64.80315 82.7652 83.59749 22.81899 4.778067 7.793252 61.76288 60.25952 43.43124 15.18208 31.38546 100 43.26759 11.49501 20.25229 52.93298 49.45872 8.122858 18.25705 43.69224 5.293786 7.337873 36.7533 54.96017 29.65744 56.33889 6.474763 32.17309 17.88001 4.467519 c48e2479-ae80-43fd-8aeb-fc691d866f5b NA A199009 101 C22H54O6Si5 True False False 1 50.33118 100 49.20917 34.37839 39.27354 35.38591 49.74897 56.56425 20.05337 15.08459 44.9643 34.89296 52.84269 26.78795 12.68728 76.67761 50.23454 76.2751 68.00398 80.67228 13.78831 68.92683 23.48652 45.40798 45.33672 61.25045 26.94203 64.37699 30.59349 47.46397 33.77437 47.99636 12.02483 25.95941 29.05934 50.07392 28.39829 48.49783 12.24723 57.32693 9.972415 36.55178 39.60477 42.75052 37.37085 23.62772 9.168454 29.87704 Analyte to Metabolite mapping info