TagList 6308if diego sanchez lotus A Amount [g(FW)] (keep empty) 0.0605 0.0606 0.0603 0.0611 0.058 0.06 0.0609 na 0.0602 na 0.0618 0.062 na 0.0605 na 0.0589 0.0602 0.0612 0.0606 0.0615 na 0.0605 0.0606 0.0595 0.0614 0.0609 0.0598 0.0613 0.0595 0.0603 0.0608 0.0597 0.0612 0.0589 0.0614 0.0616 0.0604 0.0607 0.0614 0.0615 0.061 0.0611 0.0607 0.0605 0.0613 na 0.0594 na 0.0617 0.0606 0.0612 0.0607 0.0613 0.06 0.0616 user dbtest Amount injected [g(FW)] (keep empty) na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na date 8/8/2026 5:59:26 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 4.530044 6.818091 6.081059 10.72064 9.11579 9.419153 8.165222 2.365265 6.927291 1.82314 11.76117 12.00085 1.989223 7.92632 97.46941 8.092613 8.828361 10.74894 16.40756 9.571972 2.386143 4.155015 4.523928 6.649759 10.96458 13.68118 7.53179 12.13488 7.39827 9.377289 7.942798 11.5179 5.390775 10.35695 4.303067 10.43962 4.763255 15.0611 12.18939 10.78208 7.366461 9.532855 7.61975 13.21211 7.960084 6.34221 14.45022 100 9.917442 9.012292 5.779278 8.076977 10.34945 13.63586 9.478383 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 1.565272 1.700562 0.6923359 2.236053 0.9256874 0.6134978 1.112618 0.4916053 0.6683254 0.8709443 0.8715036 1.401986 0.6536725 1.549473 100 1.851274 2.13203 1.154871 0.5599595 1.618324 3.173477 1.016676 0.75122 1.188878 0.7349128 1.675456 2.038751 2.113297 0.5601776 0.7454237 0.7712885 1.547436 1.384096 1.794541 0.7971555 1.031777 2.351782 1.073359 0.4234631 1.018856 1.321571 1.1647 0.5907477 0.8223491 1.560103 0.6388955 0.7596039 1.644738 1.312894 2.182261 0.5543514 0.8817759 0.5751835 0.720467 c18516d2-27c6-4a2d-b6ae-02a6d90e5610 D270080 A270009 101 True False False 1 16.04003 30.29198 30.03735 37.48055 55.27204 76.25315 57.225 90.02361 49.14849 62.63654 58.68626 48.39543 58.58936 51.17853 74.84972 76.30017 31.13455 94.88394 81.44589 100 59.21765 91.84397 47.49813 51.92154 52.29001 66.1114 66.36642 89.34113 57.94561 37.74337 45.11482 16.81509 68.33514 69.23225 58.47178 63.79141 54.74807 78.98752 77.77095 63.88245 48.29819 32.87815 49.44624 14.2474 69.64593 53.95885 71.15741 55.8527 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 17.17163 47.20562 100 21.62352 26.61038 16.3515 24.21652 20.72996 84.80386 28.7647 23.59715 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 9.510971 21.45192 55.37844 13.08304 19.83837 44.51072 59.79484 13.8763 22.30769 11.3181 35.04705 24.69516 96.56004 14.94415 8.828108 100 13.50987 15.13962 27.76842 70.2866 10.6088 15.00431 15.86794 27.93423 19.83906 42.9506 11.49697 15.27354 19.29276 17.47562 39.77728 22.25657 49.37806 17.34024 14.90243 15.58042 16.76058 31.81908 9.333982 14.04664 16.65085 77.76868 70.3429 18.37742 16.85448 16.89405 7.900117 25.70825 72411204-9ca7-4a87-aada-07f48f5a010f NA A146003 101 True False False 1 23.81021 51.62836 33.18772 45.64429 50.82713 59.40271 44.99423 41.53638 51.55541 61.62413 42.03204 42.36808 39.89467 48.85644 68.11922 42.73028 34.42897 39.42161 43.13406 100 59.65981 48.25555 48.88268 45.30696 39.99637 46.37783 44.87584 44.99784 46.18904 29.51813 50.81174 19.50595 62.87702 55.84171 48.841 42.32393 42.83007 41.69325 63.69987 44.52076 52.24709 40.63874 41.76016 27.96475 55.13998 48.73034 61.05619 43.61688 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 52.20129 100 28.02419 5.26451 5.687525 5.944063 11.35921 14.02765 6.372713 3.472344 9.397566 8.343207 8.504957 3.375087 3.88533 4.031415 43.64211 6.16281 4.840561 2.349808 4.287697 14.43016 3.576769 16.35913 5.477224 10.70051 3.990979 13.11646 6.203832 40.61931 6.172115 42.13057 3.931494 4.687201 4.45566 10.98571 4.916176 12.17118 3.699085 3.86326 3.060647 8.871889 5.908148 51.1832 8.635085 4.430387 3.310101 5.518202 cdf15815-3903-4fe0-9548-093eea1d517f NA A234001 101 True False False 1 0.8271719 0.4718719 0.2109338 0.2373996 0.7007178 0.2819555 0.1388734 0.05088756 1.628055 1.696892 0.7653186 0.09856059 0.09391601 0.3890887 100 0.2289685 0.9748955 0.1515463 0.7921245 0.2721434 0.3895794 1.291335 0.1526012 0.2822182 0.5527283 0.3887912 0.4264905 0.3298063 1.266902 0.3774285 0.06439864 0.6912017 0.1704839 0.7312747 0.05344277 0.3966798 1.541753 0.2639358 0.3024677 0.08555617 0.2485426 0.09305208 0.3442671 0.08710437 0.2344684 0.3379002 0.2043487 23.85848 0.6976322 0.2551914 0.1164257 0.4842204 1.333552 0.2032097 0.1118108 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 1.232903 1.640573 0.2888198 1.693891 0.4998361 0.4025136 0.7778009 0.09622955 0.4404571 0.2805238 0.5292084 1.257147 0.1425335 1.167918 100 1.350084 1.511791 0.9955193 0.198259 1.595852 2.891874 0.7722198 0.4841624 1.023548 0.6873948 1.307421 1.567641 1.543902 0.5758727 0.2810109 0.3340064 1.05135 1.032425 1.580698 0.5536701 0.7202453 1.837796 0.82065 0.2086243 0.684891 0.9141971 0.8995081 0.2301222 0.6637924 1.464275 0.2400582 0.2030207 1.763666 1.083266 2.304549 0.2298071 0.5823728 0.3892118 0.293555 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 39.4382 78.89046 3.438812 34.09463 66.41547 0.6382527 0.8311887 57.11014 4.099123 0.7387998 12.15879 7.137606 9.584762 0.5649936 20.21506 0.5114898 1.554685 0.1050654 47.92264 68.03636 97.7258 100 0.4820213 46.24232 6.243842 50.76593 79.36142 6.6358 10.64595 43.04809 16.20035 60.60893 2.449683 6.42114 0.0425462 13.34554 17.69842 37.6886 18.88536 85.48293 0.8461667 37.82434 0.3664993 1.368833 0.9778476 79.44703 30.88734 6.580621 0.446701 1.686391 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 20.39678 34.6859 77.66631 5.061069 5.675521 4.120923 3.452017 2.71024 4.294454 3.988219 4.167176 4.605793 3.247455 4.557928 100 4.420535 3.640302 4.728701 5.009594 2.40678 4.860963 50.27475 5.527606 4.857051 7.560374 4.527436 5.229005 5.064401 6.398158 5.468786 5.143701 4.726091 5.394577 6.001836 13.9214 5.029247 21.438 3.554745 4.161486 5.030998 5.071568 4.536182 4.95237 4.803881 5.430048 4.343287 5.052292 72.67168 2.686737 2.795125 19.04381 4.737412 4.025351 4.301592 3.385242 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 44.65456 100 31.94026 57.52879 51.42754 45.57265 38.73446 41.04874 48.46643 50.34068 43.61563 34.47787 48.87126 60.37596 45.96815 60.09836 57.37339 64.36897 46.20541 58.92971 52.14242 48.24688 36.4931 40.17814 54.16937 52.67086 52.13501 49.80204 37.63435 57.9063 53.52867 49.6734 50.96266 57.65696 42.54134 39.34675 37.93867 41.82927 55.12918 54.83375 49.04794 44.9347 48.56053 35.78409 34.32462 43.12289 37.49352 49.22728 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 1.30356 1.49611 0.2795837 1.676951 0.4148845 0.4312944 0.8614435 0.06215936 0.4198373 0.2509581 0.3916246 1.088948 0.09716704 1.187148 96.79671 1.371047 1.590668 0.8091112 0.1746708 1.405619 2.557255 0.737497 0.5280577 0.8572168 0.5778741 1.303787 1.592194 1.673951 0.4881031 0.2102913 0.2579566 1.144599 1.03743 1.440759 0.406574 0.62331 1.964922 0.8181404 0.1995939 0.5782747 1.008121 0.8669831 0.1969839 0.5076115 1.2478 0.2144504 0.118838 100 1.535148 0.9545879 2.01841 0.2192288 0.574496 0.3621601 0.1954066 6b320447-9ec0-4050-822b-12c01e28b22e NA A157007 101 True False False 1 15.81041 26.44273 23.84369 13.05591 17.78679 9.173326 14.14125 15.23684 9.001091 3.791087 12.58848 100 8.704259 10.29986 8.433259 2.380226 21.62194 17.14283 15.53214 21.67963 26.01767 3.434298 15.98124 8.015381 16.21965 14.05191 19.17127 8.045983 15.0662 10.46671 22.82502 10.26971 14.27088 1.800649 8.598574 10.19198 14.33393 9.830175 19.19809 3.0726 17.99839 3.92151 17.1413 15.81565 27.49582 12.56848 7.203912 3.155031 11.01477 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 48.74911 96.86948 59.76292 47.1366 80.65158 83.07017 63.20192 59.602 31.61527 50.11948 90.37921 64.21277 79.83132 68.61367 53.66485 67.42565 63.11581 65.49219 66.74364 85.61164 47.40716 79.06441 72.46702 100 61.99007 65.4785 66.1874 71.41706 59.93587 63.27378 63.87971 34.33459 45.00658 57.99035 62.09776 75.60259 71.9751 54.8303 33.87403 65.78452 45.43244 60.86414 82.3277 18.16554 75.18375 84.13218 41.32429 60.40532 df12bb2c-6df9-4f88-8c40-14344811143c NA A241003 101 True False False 1 33.8585 61.17548 47.54779 37.28341 31.76993 42.76619 37.43494 41.35002 39.67298 23.89248 38.17006 44.08204 44.05151 37.39365 33.21202 48.54836 36.24597 62.62446 52.54131 100 30.87152 57.49167 32.49723 29.08778 43.82795 47.80126 31.07315 43.10772 51.65903 39.01919 44.23434 38.41508 33.27488 47.93594 27.07245 33.97289 28.04096 49.68785 27.27665 36.53061 28.32452 32.84403 32.61293 31.4162 39.08257 39.18652 27.31205 28.14846 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 12.29589 23.29647 99.28292 50.21662 43.87523 70.39361 40.7696 37.88728 47.65487 45.45818 51.32495 40.49351 70.02453 48.36869 60.45634 66.47115 24.36562 29.92699 27.90479 77.78428 65.62935 31.72112 76.20302 75.8303 44.57177 40.09705 69.89552 18.08399 28.12592 14.12857 84.12657 11.88554 100 74.9424 43.9712 48.3951 52.97911 46.34078 41.0153 34.62614 61.43169 33.49245 67.42441 55.51223 7.081364 43.70038 73.09057 58.55064 29.75 0474c672-d911-40e4-8ab7-15fa4d072a9c NA A311002 101 True False False 1 58.49088 100 80.03667 34.24411 41.87138 59.08887 44.26011 63.91657 42.71571 35.64401 50.54322 40.77666 45.83432 39.35192 55.76678 35.0392 91.88969 60.37939 42.21492 98.38672 40.37886 44.66612 34.25092 71.93928 31.86297 33.02042 50.39103 52.45687 33.72766 50.47137 45.04088 48.29907 39.05967 68.26246 37.25684 44.25283 48.32955 69.4604 39.67726 33.7633 11.79608 31.35859 36.11242 43.73223 61.01222 58.20444 51.52076 28.94004 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 2.131107 2.731606 1.405543 1.956859 1.950412 1.529324 2.197393 2.27615 1.478953 0.4145922 2.046715 2.193927 2.29554 1.909604 100 1.788717 2.205379 1.991859 0.3536947 2.674847 2.192536 1.892717 1.699786 2.03842 1.651496 2.40775 2.182665 2.137015 1.071823 1.914594 2.134808 1.760185 1.882479 2.23541 1.971859 1.797756 2.453844 2.317275 1.4107 1.840049 1.887393 1.699518 1.09246 2.120018 2.244288 0.456626 2.04482 93.38541 2.414296 2.351985 3.318224 0.4982293 1.515569 1.675347 1.843455 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 0.9946542 1.074709 2.450424 1.223 3.925824 1.414296 13.48741 2.637548 2.103684 5.156668 1.047349 1.14906 1.098105 29.52329 3.342078 3.527076 1.510262 1.460497 1.383083 1.418496 1.360262 1.932932 4.367456 3.403017 1.152862 1.512517 1.441422 3.10136 2.773358 34.83049 6.01145 100 6.575442 1.74632 6.432928 2.152765 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 5.522891 11.25732 5.855441 21.91584 19.10455 19.52349 28.47718 0.8338417 18.45873 0.80215 24.89779 20.74846 1.302408 18.87259 100 20.10351 26.20161 17.33347 26.15831 25.59779 1.860254 7.165932 22.36853 24.38342 42.85453 28.5655 22.12713 19.91422 27.7702 24.77135 21.20616 19.75399 31.44055 23.15964 12.18093 22.61493 5.414662 31.94918 13.04195 26.77742 24.67872 25.67939 21.79208 30.69141 21.26228 0.9919511 30.20464 41.68937 24.88419 20.19077 11.3275 17.80674 24.7088 29.46856 24.36409 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 2.279602 1.925051 2.192911 2.265338 2.300456 2.438312 2.170999 2.424305 2.259676 2.903844 2.425251 2.139756 2.955896 2.27599 100 2.293816 2.35333 2.154586 2.287909 2.150572 2.881852 2.168891 2.22198 2.442254 3.781685 2.204621 2.342158 2.334578 2.116536 2.121516 2.028626 2.443396 2.292414 2.569457 1.985308 2.348771 2.403281 2.291974 2.543536 2.09581 2.240269 2.285653 2.590854 2.163689 1.96583 2.821053 2.11724 82.23965 2.059783 2.164329 2.557907 2.160277 2.244411 2.326459 2.054516 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 0.7262198 1.377297 0.7338096 0.8851065 0.859132 0.6974716 1.095362 0.7107569 1.009671 1.751604 0.802514 100 0.8534872 1.360555 1.166314 0.7305419 1.448388 2.599756 0.9221147 0.8034067 1.091905 1.402853 0.8129104 0.9093627 1.051031 0.8291442 0.9029911 1.051402 1.026476 0.6748518 1.786233 1.075335 0.6529286 1.036963 0.7454107 0.6145498 0.9672335 0.8440488 1.020726 0.8688045 1.26803 1.617874 1.129341 1.32959 62.71095 1.609819 1.203168 1.629477 1.031584 0.9963821 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 46.18023 91.13722 27.07907 55.13636 56.84602 43.91138 29.22616 47.06092 63.34347 65.7014 35.94969 43.98753 13.70491 73.46418 89.65265 14.22289 1.80244 100 37.93471 56.81166 59.42044 69.03752 52.56433 61.70905 51.40392 62.35092 36.11582 57.95707 33.96864 71.47688 45.39835 49.30279 39.46118 23.68229 79.79136 71.92883 41.96529 59.97463 45.81569 92.09212 50.87916 56.06569 18.67256 19.12917 49.41964 48.45371 60.49944 98.21531 46.75388 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 0.3969652 0.8868324 0.120401 0.6120018 0.997097 0.200779 0.8516496 2.376277 0.2027847 0.01342192 1.073675 1.167183 2.336812 0.3628119 43.75762 0.4867738 0.5096288 0.932398 0.0473067 0.9968988 1.261763 0.2665422 0.2163267 0.9162274 0.1846283 0.5671858 0.5347531 0.6420394 0.1176005 1.126825 0.9375606 0.4140158 0.3562186 1.172383 0.7920437 0.2853488 0.5991856 0.4277173 0.1407586 0.889958 0.3701869 0.3591061 0.1071113 1.103792 0.977341 0.06428365 2.335265 100 0.8890422 0.9561963 1.041647 0.06000237 0.2330267 0.204202 1.308327 bfcb7d66-793a-42e7-b98a-1f565fa7d802 NA A176011 101 True False False 1 60.04122 52.17106 83.80289 34.64564 32.47519 38.35089 48.8419 50.35422 45.8505 45.25401 39.72682 23.21513 34.67116 47.5792 91.37357 37.44275 29.57336 100 48.91799 48.51296 39.70476 56.64792 27.20138 35.22581 40.2792 50.70071 24.89943 64.13911 54.50089 55.11851 35.42811 29.56431 24.14681 35.921 57.88083 35.30036 51.42953 36.60565 67.83217 24.35823 21.04456 38.29555 45.57604 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 67.70818 100 97.80298 25.19239 38.61202 37.12717 48.07125 0.2535366 49.49522 0.3809778 19.73406 30.99454 0.4400824 52.7336 9.191293 36.65369 37.29769 28.00795 35.51863 43.25741 0.2432444 84.32113 45.01412 42.34875 16.09886 36.96136 65.45232 31.0717 49.66955 31.0636 44.66693 31.40382 54.92187 42.89676 42.68726 33.17923 37.30758 35.75009 25.82202 30.57162 35.20055 29.72449 36.41645 37.4689 45.29892 0.4679595 22.77866 9.311475 31.83227 46.47683 69.87879 38.91352 29.523 28.51194 26.92328 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 13.65273 20.98076 26.21489 50.12136 31.27841 64.255 27.30485 32.60378 56.11152 46.56082 42.3472 40.81638 43.37222 40.96904 100 34.10757 22.19723 19.22535 23.36254 50.25579 75.1172 20.58051 66.48255 54.91299 33.14005 28.30425 73.15011 21.64923 34.59827 12.38921 78.11311 14.43541 89.21175 78.64249 45.70102 39.70194 66.173 38.82081 61.49823 25.43414 0.6760526 54.6735 41.96078 30.85485 11.70594 39.28524 79.71388 82.75883 35.33098 881c34a3-a245-4cea-91cf-2174e1833943 D176099 A176024 101 True False False 1 20.44404 29.38704 19.42706 12.33833 20.05676 15.68359 21.37697 0.665175 17.55222 9.158253 7.102542 20.32796 100 18.94576 18.05345 10.37136 6.125995 16.90532 1.233377 32.21028 20.25698 22.0799 22.27946 8.809732 18.32971 9.91309 16.10771 17.69585 23.39761 12.36744 23.10004 12.83504 18.76836 15.77564 22.5965 9.566747 6.341924 12.67759 17.32508 11.32272 18.80113 7.839331 20.29079 6.091162 73.339 15.96842 18.17033 18.26353 18.24234 11.35702 6.062174 14.15913 3ba0b873-9a60-4344-ba35-21958595b52f Alanine, 2,3,3,3-d4- (2TMS) A110001 21104 C9H19(2H)4NO2Si2 False False False 1 40.39079 25.12933 74.70104 31.4124 33.40461 80.45036 54.25674 34.85558 34.25281 38.84044 65.41868 25.64071 45.6538 63.68547 2.402793 45.02876 78.39488 27.1053 25.65091 44.77213 68.52692 37.87328 29.12572 32.08374 79.0382 30.99035 30.7017 33.74161 33.07794 28.75906 60.33661 33.42959 33.44983 31.82662 31.21542 74.59981 71.02818 81.31449 35.38264 30.87678 33.01125 34.01834 37.92493 25.10508 29.13055 100 49.32101 45.19522 50.53207 37.49474 36.44903 38.75423 25.20539 61.36114 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 22.61009 47.08017 25.88264 56.82943 69.25681 56.60189 48.83662 41.70614 71.48211 100 42.34558 41.38181 40.76428 76.18908 92.21654 52.22932 35.5845 42.78381 50.97871 67.28136 92.35517 49.8842 68.36726 44.60596 45.86336 44.12907 68.63663 41.2784 61.5545 30.34519 47.20636 16.17641 82.70029 76.971 63.74742 41.77258 52.08027 39.36906 94.06096 51.80829 89.55845 42.58603 46.61486 37.12651 44.73941 61.46272 81.42091 63.54189 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 2.102386 2.079802 2.004706 2.158281 2.108982 2.144467 2.092814 2.500024 2.158324 2.850974 2.215116 1.905489 3.150204 2.045991 100 2.136858 2.18069 2.018328 2.090935 2.093715 2.824057 2.051447 2.004928 2.202866 3.579662 2.041643 2.227941 2.107477 1.954617 2.004537 1.969851 2.19883 2.178833 2.32468 1.904001 2.109192 2.207235 2.059801 2.364048 2.012927 2.192687 2.125963 2.440636 1.945004 2.012892 2.796361 2.052555 84.27882 1.974076 2.08338 2.395753 2.093052 2.012562 2.102277 1.851439 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 6.431532 3.867649 6.053652 6.478955 7.086897 7.967432 6.320594 8.704004 9.207244 6.925024 8.859323 6.646054 13.39196 5.995399 100 7.00381 6.055458 6.174391 8.759049 5.565955 10.6397 6.85346 6.062037 6.580817 10.49503 9.498006 5.560381 5.673823 6.008404 5.205259 5.592105 8.13382 6.477409 6.235513 4.831315 4.228739 5.136374 8.949108 7.422343 4.832122 5.233547 5.108112 6.672755 13.88839 6.141115 12.06993 8.698934 75.93565 4.699009 5.046764 7.316443 6.042887 5.666453 9.026475 6.619039 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 42.48412 53.57944 44.84178 46.53041 58.75989 56.90826 51.40537 73.68614 100 48.90238 43.35442 57.95049 38.62406 49.69067 58.0033 50.10368 50.84912 66.75715 48.12673 84.25744 65.04065 39.92577 44.74297 58.54631 41.07304 42.08147 78.67881 60.11825 44.64382 37.23061 37.82221 30.63185 56.28813 52.83347 45.8369 38.41446 42.71769 54.11058 94.32396 57.35029 55.23086 39.94339 47.08154 52.7445 42.64854 39.25205 57.20317 60.07845 1ab68956-d357-46b0-8e60-25d632c21e64 NA A139007 101 True False False 1 6.172431 8.579423 4.546449 7.783838 7.714074 6.70284 7.481314 1.720872 4.798358 2.80069 4.313218 8.183661 1.776778 8.43949 47.27057 7.565152 8.900004 7.826922 6.890276 7.934749 3.52334 6.36145 6.961514 7.58007 5.488512 8.053279 8.773035 8.508239 5.645196 7.43837 6.697015 8.312173 7.877811 8.071052 6.596469 7.27453 5.247721 7.575775 3.922106 6.818017 7.122092 8.105649 7.297722 6.505057 7.789539 2.125552 7.033239 100 7.522498 8.188758 4.881134 7.60563 7.916817 5.672471 7.10163 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 10.69669 18.02741 16.13279 4.306149 4.032379 3.905398 2.597144 1.520887 3.274039 1.046498 3.961472 3.764801 1.583951 3.543885 67.50094 3.73774 2.135713 3.822616 3.705716 2.152545 0.7805124 19.86718 4.00232 3.170981 4.241196 5.860414 4.075073 5.003482 4.793885 2.814229 2.962638 4.18793 3.414222 4.168427 5.961043 4.033589 6.876883 3.869727 4.126667 3.735613 4.92395 4.484513 2.676558 4.081391 3.490815 1.078451 3.761534 100 4.532483 2.47584 17.88753 4.252488 4.129565 6.478936 3.132244 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 4.340806 2.081204 6.503723 3.8431 2.834284 6.282471 2.585063 2.163707 6.079867 9.72966 3.337472 2.202957 3.22658 4.284197 100 4.073746 5.123626 2.315468 5.653004 2.374879 2.794255 5.672027 5.492498 2.928916 11.41778 4.155673 4.165478 4.086205 5.92314 2.534945 2.655683 5.22502 4.860948 2.642762 2.496869 4.695669 4.030018 5.025164 8.8876 2.388999 4.591887 4.936761 8.515471 3.007097 1.888927 9.474981 2.299589 81.76075 2.01071 2.287188 2.30075 7.351371 5.547547 6.66434 2.653538 0395cf9d-b000-48f1-b131-2a0fa4bbdfb7 NA A269002 101 True False False 1 9.34264 12.76025 8.248999 5.326364 10.12018 10.29354 10.25167 8.711458 7.01867 6.214788 8.464959 57.61458 7.911034 7.731721 5.88908 8.981255 7.501054 0.6524867 11.6004 9.578119 8.580582 19.35771 7.763892 8.243299 5.855762 7.575935 7.310009 10.52492 6.928125 8.765925 5.99289 9.489465 11.24856 9.061183 8.115472 6.186897 5.626084 9.36364 5.736233 10.6279 6.078021 8.741991 2.752432 100 7.833153 7.485608 9.08396 14.2055 6.767983 8.426033 6.081428 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 15.13913 14.54046 90.86883 5.619318 6.399426 27.80186 59.91399 13.22378 7.171229 0.3544528 14.53588 2.272417 5.30026 100 2.07405 0.4750899 92.14275 0.03854912 19.6634 23.70679 11.12791 74.79372 0.459927 14.54272 2.026681 9.544419 6.404948 50.35775 2.412031 13.07882 2.272585 10.01067 21.76867 38.70927 4.071765 2.525639 3.165178 11.2212 4.628686 19.88258 0.3731723 9.555779 0.01415708 0.6331619 0.6190303 64.3196 62.60175 15.40746 7.430033 2.367115 0.3806058 12.13842 3f369a14-f6a5-4dda-8eae-2b372465e5f2 NA A178006 101 True False False 1 37.78883 26.43396 37.05285 82.28331 42.46371 58.7046 49.37812 51.83375 2.942615 11.18561 11.66005 50.59143 76.44084 75.30753 50.22433 19.83682 56.90263 3.266322 33.5125 57.62773 51.86347 13.25583 18.10451 31.82042 54.92583 58.44817 42.28664 31.25073 60.39542 52.23994 55.16324 39.18903 100 30.24454 28.46617 53.76323 52.44396 37.02753 55.38883 42.20872 22.20924 41.61494 2.68699 17.26873 56.60983 48.58904 14.02594 44.95356 56.27438 26.61494 36.05871 0aeccb48-4fb5-4c79-8e80-2bfdc2703b65 NA A214003 101 True False False 1 45.52308 100 28.18748 32.16683 35.71712 34.94113 33.4537 27.68568 24.14525 51.6004 33.04354 27.57554 34.99258 47.65421 44.52559 34.35773 57.64209 51.5303 38.33323 30.80534 51.28226 32.36304 36.8829 62.08612 38.30629 37.58027 35.12631 63.08762 30.94541 45.856 40.53264 48.57065 56.83697 29.48637 42.32479 30.01254 36.49867 25.73813 67.31332 48.90017 51.91071 41.36243 30.11427 38.7473 26.54183 36.59283 44.32778 43.7157 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 9.325494 18.72587 14.72133 21.23174 28.47654 26.72961 14.11207 13.52172 33.6092 89.15361 18.60133 66.72113 15.61482 17.92658 37.79908 100 22.06812 0.5042625 11.67991 17.98402 13.51063 31.30597 97.98699 17.2812 40.97842 25.07792 18.68268 17.23091 36.47133 15.51898 24.33028 7.146769 24.19009 5.619263 84.12327 40.74544 26.22503 15.98869 22.00063 13.17459 89.64029 17.7078 0.238482 77.00891 4.689624 17.78878 22.75502 13.90966 20.21571 29.29846 82.57707 24.23415 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 21.25606 45.48269 31.95694 33.89754 34.95647 46.53993 49.95807 57.59111 40.69659 39.30571 37.15246 2.30237 40.90758 60.75237 41.98258 46.91671 88.96417 0.06007672 30.18343 100 81.10243 88.3957 46.6699 79.76802 37.02423 34.41214 60.947 64.6901 38.88745 96.28999 52.44965 37.56568 40.16332 30.49396 42.53169 40.43372 41.84695 51.07418 41.1126 51.95087 42.46443 58.08072 39.4704 40.64312 45.03541 23.1401 39.94703 40.91201 38.27021 40.55999 3dd8e128-5768-4ed9-a666-306521fe307c D227284 A227009 101 True False False 1 47.04443 51.79569 54.63388 51.20085 63.40453 57.66212 60.00983 1.811494 57.32776 63.90252 52.95099 1.582124 58.54167 9.604204 54.59113 59.37621 55.66531 48.98062 57.79968 56.34715 59.49629 63.91574 100 47.22451 61.32547 54.20336 57.57593 58.33813 66.4678 59.40427 61.45444 62.20763 41.13477 59.54092 44.65992 46.98449 63.76699 54.89761 57.32931 55.6366 63.64275 48.99473 61.6463 43.75672 48.58132 52.5812 58.26238 46.39485 59.86901 54.04568 50.06824 60.77378 9e43d2bf-1105-4543-8a34-31069e8c96b5 D255065 A255010 101 True False False 1 15.05664 25.29704 23.84268 51.11811 59.0656 92.99216 68.20035 92.93514 57.61281 73.7948 62.43314 63.11829 76.30915 60.96186 95.23154 90.65398 20.65033 97.11073 87.829 84.11234 84.50411 91.11452 58.75259 44.08496 59.13614 75.93954 69.4366 88.90797 71.1832 32.24606 54.53512 16.39864 79.58571 90.41729 67.60957 63.77216 63.47185 86.74934 95.62816 73.29437 64.11429 45.0053 60.62212 11.83472 84.07791 68.1571 100 63.44825 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 3.986104 7.313606 4.994984 18.5174 16.22771 15.71269 6.471975 12.05003 23.98826 40.49615 11.19464 7.021344 14.54033 8.780746 22.25928 40.98134 6.222324 0.3369876 6.094744 5.248573 10.15367 11.93864 47.89868 14.27289 24.00591 8.536955 12.37159 9.304138 21.66242 5.56025 22.84271 4.559385 19.85462 2.903395 19.74016 18.70596 23.47104 11.96833 17.94223 9.03575 39.53502 15.06397 0.2755614 35.06468 100 9.309582 6.121305 4.777618 14.21231 19.03816 47.88122 14.37333 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 20.81063 40.66042 36.57769 27.58736 46.15154 39.73636 37.12761 0.08502198 40.6252 32.4207 42.64314 41.43475 3.546032 28.54717 33.52229 31.32771 33.03339 60.31975 0.09355205 27.68836 36.00153 47.74567 100 35.40871 64.53693 31.09552 25.54573 31.96024 53.32547 34.04871 25.40385 30.57972 24.15367 29.4714 15.24778 28.81801 27.94759 25.68998 33.26761 28.45462 34.9273 33.70159 49.21511 0.09156644 29.3389 30.9898 37.64771 22.50215 44.74869 25.5773 25.58068 31.58426 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 24.10045 54.30473 25.60355 8.587377 10.31872 12.32399 7.280922 0.1074274 13.45547 8.857518 20.38188 0.09478361 8.894336 0.8086155 5.3386 16.57999 17.19469 15.58735 13.45987 0.1586183 100 21.10119 10.80322 21.04607 24.46659 11.94982 11.20053 13.26961 11.85483 10.28069 14.95238 19.41928 4.726066 24.29558 8.999098 20.7903 25.54374 10.51659 11.18206 13.45191 11.04196 10.1943 23.26282 12.0338 0.376904 17.98333 8.318623 13.87352 7.988922 19.97904 11.39348 13.88431 17.84916 14.73939 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 62.88237 54.06714 61.29366 54.08489 74.42506 64.71465 57.55509 0.1635638 59.22455 0.1314513 86.30656 71.94845 53.75015 25.59032 63.69119 59.88929 65.05267 82.83708 55.52357 0.2773721 58.76128 57.92173 62.03212 100 70.95697 59.44503 66.29805 53.05296 63.46066 62.75788 66.69987 58.81818 80.15988 57.71926 63.46515 62.04357 77.47822 77.35492 56.88461 59.46148 57.56534 67.59169 77.32585 55.1865 1.010026 10.84338 52.97164 61.55492 70.20485 70.72243 59.7568 82.07247 70.4623 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 29.0078 41.00919 48.79105 35.24068 27.73432 70.00854 50.08175 0.277766 19.83544 0.5118517 62.98606 26.166 0.3474793 52.19598 6.128883 45.70424 91.96539 24.64598 30.05982 51.96974 0.4973692 23.51407 45.05903 21.47926 100 33.49326 23.26226 37.64209 51.91117 25.57629 50.90638 38.46709 49.74142 27.61205 19.23422 88.20035 45.97679 98.6535 40.57306 29.40694 32.31624 41.78368 29.33365 25.48234 24.34914 0.1710745 59.94438 55.5762 51.01487 25.12912 30.02784 43.42237 28.53614 61.20382 741d97d6-e08f-45a8-a2a4-35e151fe3efa NA A175008 101 True False False 1 28.16578 15.97645 30.59406 18.04504 28.95916 23.32934 28.0443 2.614969 36.30959 1.791263 31.52199 8.646755 2.571079 27.01214 26.64676 20.77177 18.79741 16.5639 15.89437 2.147182 26.37115 24.04601 25.42474 100 12.15479 16.35201 17.55115 40.35728 34.77211 21.95716 24.04152 36.31643 18.81587 26.36908 30.52791 23.25989 15.39736 36.41265 20.17138 21.60692 19.26441 31.96633 17.35871 20.63471 2.568667 22.11562 15.24995 22.04872 9.040135 28.87097 21.64422 19.79101 22.7972 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 21.47231 20.21457 19.50605 35.96901 26.79207 16.79221 11.14238 31.44103 21.58655 29.42402 36.37551 10.05564 27.16488 16.79439 34.78726 20.21359 35.93869 10.37423 15.8799 25.22773 13.512 28.3187 18.50845 54.42772 14.32853 100 20.40727 21.90337 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 9.492898 21.8572 72.13185 18.37315 14.08992 46.25031 62.44562 23.71514 34.17133 6.289191 39.43005 31.73603 81.58945 13.51927 5.416472 77.31052 62.74007 10.5992 17.75175 58.52937 20.15202 10.14414 23.99321 20.68116 15.85928 40.847 21.11218 16.12564 10.58 20.61648 41.13243 27.39677 100 20.33893 9.591826 27.641 20.20102 33.99279 4.497503 16.55434 34.66104 65.73006 69.91936 17.39791 22.62322 31.35667 5.577719 32.4709 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 12.39748 24.04313 30.60768 25.54862 28.5154 25.54406 31.02477 3.24159 35.97495 3.276363 17.01548 4.804002 3.340512 28.22346 87.68617 19.92174 24.62142 14.82097 6.142146 40.72561 3.501898 41.56701 67.43518 42.7092 83.59101 4.37379 41.16893 15.09525 16.33548 40.19081 47.50808 17.90854 37.28313 27.4535 22.06588 38.73215 25.17751 4.646785 48.10722 23.82358 32.57405 17.39436 44.0754 3.995355 31.96598 3.49896 4.548474 100 14.75733 19.6206 22.86437 27.65611 14.65131 4.298447 14.18103 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 3.012518 1.72309 0.7760457 2.874262 0.3401784 0.9468854 0.6149891 0.2850025 1.13116 0.774124 0.2980536 0.9797322 2.172901 52.3604 2.123188 2.948863 0.7631074 0.4626277 1.239284 1.315024 1.997119 1.425481 0.8943315 1.366976 2.030813 2.823687 2.446904 1.068146 0.1607029 0.1866312 2.441385 2.362558 1.076963 0.4090888 1.298144 3.095141 1.707866 0.5316973 0.5333701 2.103296 1.842073 0.5091684 0.4977447 0.9104203 0.5254855 100 1.33443 0.708605 2.016707 0.3402162 1.221632 0.8876718 0.1382752 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 1.346736 1.516976 0.6956174 1.466463 1.341448 0.8827744 1.019444 1.755643 1.022863 1.843846 1.334907 1.570098 2.070744 1.436074 100 1.483847 1.056977 1.322843 1.48128 1.025357 2.868228 1.07748 1.04124 1.37464 1.147383 1.351466 1.487466 1.472358 0.8423586 1.161989 0.7736731 1.404696 1.387904 1.577152 1.251592 1.126005 1.353222 0.7928574 1.02141 1.273352 1.307431 1.344256 1.190695 1.307913 1.506094 1.354646 1.106621 41.86495 0.979407 0.6783671 1.953015 0.8060444 1.048267 1.074863 0.8047093 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 36.30671 66.36287 24.97223 53.45566 49.39044 40.15511 38.95637 0.2127374 60.71681 0.2417793 37.58513 17.39326 0.2898986 48.94101 8.193551 49.17508 35.56487 38.47865 27.57392 40.41915 0.9036751 45.00298 63.97589 52.17728 100 18.9075 62.61773 36.72841 43.06769 61.93975 54.09282 45.97351 66.44142 46.38008 28.14761 54.52997 33.82404 14.15849 60.0462 43.20748 61.23359 46.27568 56.97827 17.26019 62.94566 0.4665282 18.03337 9.446093 30.47959 32.74756 33.89434 55.17814 43.34556 23.44432 32.27345 a1d6c197-b0ba-40b0-90fa-3b882bd372e6 NA A271004 101 True False False 1 11.57292 14.54216 11.79174 6.841107 13.69972 14.56853 14.03341 11.39446 10.37652 7.924182 10.80899 100 10.60296 11.64349 8.353555 14.62924 10.00164 0.905809 14.31856 13.51112 13.01695 26.28597 9.037126 11.02464 7.361494 10.72314 10.39594 14.90835 10.0022 11.88563 8.834487 11.95814 13.71167 10.86833 10.16885 9.882268 8.35557 11.68282 7.376187 14.91317 8.251441 12.29006 3.949761 81.20351 9.529875 9.591265 10.96139 20.22226 9.594623 11.71704 9.536378 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 16.65243 47.40121 4.474992 5.808892 1.987963 2.517989 5.935948 0.8335239 4.302345 7.206546 3.653484 11.45789 13.68301 2.448092 2.924926 6.343154 88.7568 93.97322 5.399053 100 5.146215 5.882664 4.334598 56.93954 5.173973 4.050992 6.757322 78.9297 6.195548 26.59274 3.816573 7.176908 10.36593 5.805673 4.203303 3.595035 5.293025 1.320666 5.747382 3.047353 8.376344 6.360481 4.179166 18.98431 2.274155 6.51303 1.344262 8.229259 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 49.57196 96.17815 53.6241 15.90868 23.76593 20.75644 21.8136 5.992074 20.65314 18.6731 21.20747 19.6252 12.84306 22.86168 17.44382 20.60292 31.28408 100 28.99013 26.47318 49.90958 19.76566 29.83219 17.42631 22.13166 20.93344 26.93708 18.80521 26.93151 17.17396 30.35267 16.24261 41.92083 17.63964 20.01441 17.39088 20.16211 15.88951 21.39587 19.17868 24.20328 16.19417 20.11513 23.12971 59.79559 19.7162 16.77344 14.95398 16.90698 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 1.581564 1.902761 0.870331 2.095885 0.957544 0.772873 1.302676 0.767326 0.7948802 0.7083257 0.9675242 1.457112 1.304991 1.634045 100 1.877219 2.146945 1.213413 0.5602491 1.8043 3.179058 1.035983 0.7812464 1.324024 0.8388736 1.561335 2.130432 2.01038 0.5187822 0.8671035 0.8933138 1.542987 1.376268 1.989272 1.018596 1.073005 2.179706 0.98349 0.5442887 1.05973 1.374654 1.174942 0.6393213 1.040956 1.818024 0.6636127 1.066332 13.92786 1.806596 1.467949 2.506672 0.5548431 0.847675 0.5737305 0.9210272 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 34.08996 69.97608 43.26643 37.71863 44.57903 34.55797 48.49212 43.70306 42.91969 60.76358 28.32412 35.95653 45.15234 42.64715 59.94474 41.21077 25.64352 34.27666 44.76563 100 58.82671 38.51648 35.40075 26.0894 42.82787 48.41951 41.90554 31.07399 43.92686 42.06367 34.70359 32.37248 55.28446 35.32489 45.979 38.58068 46.53561 49.20441 63.92099 39.65514 38.49173 34.00667 32.25255 26.44092 36.7095 38.37962 67.95201 47.35663 76037b46-b962-4873-a9ff-3ff75f8fc503 NA A187005 101 True False False 1 47.24618 100 48.85379 45.22268 51.5177 46.64573 47.21404 53.28544 35.49419 27.58494 54.90839 41.44968 51.43178 40.55254 31.95618 57.25011 42.62454 59.54493 53.89667 44.14795 29.82941 59.20619 38.59689 46.22998 52.58326 51.27856 44.32241 48.25285 42.79009 47.78663 50.06898 46.65785 27.6399 50.95404 37.18583 49.57938 37.94775 53.10659 27.28613 51.16982 23.68129 48.32182 53.50756 50.24057 41.97272 39.39651 27.60769 31.64547 a3b49fa6-c8fd-43f1-a601-41f153b3442b D260482 A260006 101 True False False 1 2.618045 1.771107 2.498881 2.564843 2.379331 2.945579 2.085377 2.200457 2.664132 4.471374 2.57002 1.880422 2.879589 2.414034 100 2.639606 2.464139 1.980407 3.25099 1.83353 2.339898 2.528072 2.565685 1.976051 4.043647 2.599239 2.440291 2.577484 2.548153 1.891466 1.882514 2.712462 2.580577 2.172216 2.122675 2.603164 2.707957 2.622779 3.110583 2.116064 2.386917 2.755373 3.092989 2.155319 1.839637 4.686999 2.243293 82.52466 1.812499 1.984388 2.291152 2.651232 2.646603 2.745331 1.848385 7ea76895-67f0-4353-9087-42b96445a09e similar to Inositol (6TMS) A202004 101 C24H60O6Si6 True False False 1 51.58821 100 50.32097 31.17589 39.88064 35.55682 46.49092 51.39645 24.72791 18.22814 38.99456 36.19096 47.79288 29.83165 18.35501 62.83239 50.11535 63.06892 58.96711 91.46493 17.32491 61.72423 22.1313 38.29794 48.35124 59.54679 29.29439 57.26816 38.03999 45.199 32.8813 43.96794 17.37457 29.7754 32.75283 47.44615 28.99555 53.90703 17.39175 52.3975 15.77478 35.38334 44.20735 52.19053 41.64707 25.83493 15.64406 32.68931 92539660-12ad-4c0d-9dea-43d836c92998 NA A279007 101 True False False 1 21.66993 6.080386 13.49433 13.38226 14.38362 10.78938 8.519801 2.318842 15.06149 11.90122 15.78678 16.73048 6.206387 14.9906 50.84282 15.40099 10.23946 12.84071 22.04544 8.047729 7.566059 57.1923 17.89826 16.45514 36.01321 17.87048 18.83401 17.79723 15.58973 13.02032 10.83406 15.30498 18.32377 19.30255 10.95401 14.93908 18.59109 12.45205 15.84037 13.08741 14.44891 14.77932 17.72518 17.49978 14.0267 11.05499 17.14802 100 7.100745 7.361617 17.87839 15.29102 17.75551 19.12025 9.056075 824ca7f5-a1ff-4aee-a4cb-444b77c7bc49 D205239 A205011 101 True False False 1 0.8521522 1.728665 0.2553559 1.168848 0.6706867 0.3929607 0.9373035 0.2694105 0.645353 0.5058021 0.5890374 1.368649 0.3299695 0.7498018 100 0.9651165 1.003248 1.059861 0.2668069 1.833838 2.838607 0.498135 0.5045722 1.48342 0.8322841 0.8033243 0.9081843 0.9848347 0.6496576 0.426992 0.5001768 0.9105776 0.7530972 2.074344 0.7150944 0.44796 1.06985 0.5963072 0.2680675 0.9257095 0.8151664 0.6326988 0.2644845 0.8875538 1.732878 0.3882658 0.2895148 18.66473 2.067361 1.354089 2.406527 0.324373 0.4644042 0.3443718 0.39185 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 54.27779 100 62.19658 26.06537 27.51921 27.70337 30.38665 24.13103 32.90748 29.32374 21.66772 26.12875 29.90307 25.57884 29.98822 26.33637 79.006 29.29773 27.38245 42.67339 29.92743 25.37942 28.31166 32.2259 28.65435 25.99851 28.42253 37.18132 31.20737 30.12349 25.07179 47.55989 28.31646 21.48159 27.66858 26.30116 27.97046 22.90564 35.8884 31.21572 32.61605 91.08408 24.9038 25.37515 58.12001 25.48501 24.48097 28.2678 34.90754 b63bbec1-76c0-4359-897f-46afc62f10ca NA259001 A259001 101 True False False 1 71.19067 100 78.74038 60.01957 73.2007 52.14239 55.44601 77.20432 45.01876 57.21088 73.50248 60.39187 62.50956 57.52313 63.34026 53.29218 60.11284 64.51549 61.58762 91.76691 56.02544 69.04819 64.6686 65.67488 38.53652 59.78653 60.32483 61.49924 72.81853 76.10059 58.71284 60.46808 74.28019 84.37493 56.04068 47.50369 72.73547 61.28202 80.43867 51.22734 46.1758 71.25887 66.29044 42.4926 56.3102 68.6572 71.3378 44.73648 2395861c-e5f9-4278-abed-474743154c45 NA213001 A213001 101 True False False 1 48.39627 100 35.98728 39.342 43.12607 42.08704 41.17129 36.45557 33.11138 52.20757 39.98871 35.17096 44.382 48.94896 50.69228 45.233 60.19485 61.61852 45.93019 44.96888 55.25771 41.46243 37.66737 63.1548 45.54345 43.55859 41.85577 65.35422 33.1819 52.67675 44.4251 51.46786 54.12639 35.22816 50.27927 37.92785 41.0096 36.18768 67.85331 52.16837 61.10247 45.82747 38.59243 44.67452 32.92377 43.29715 46.45624 46.17005 be98f2fc-e6bc-4973-8273-482e33e1b5cf D262752 A262005 101 True False False 1 11.77518 11.19585 22.90293 26.22984 42.41003 60.09255 52.77595 82.03703 32.42041 46.29972 46.096 37.17841 39.86385 31.90744 45.6309 53.32529 24.75691 79.27325 64.06445 100 38.67938 80.28709 27.76015 45.25039 37.52826 59.17694 38.11004 71.39313 37.46885 31.70381 25.76502 11.11506 40.09135 41.08884 36.17336 47.1561 35.72665 66.84646 42.38048 48.73353 30.57751 27.8997 41.39362 9.350193 64.13017 40.87012 36.07194 37.38453 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 0.4079802 0.2984441 0.1423702 0.5432985 0.1380161 0.1515559 0.1778214 0.02640251 0.1788538 0.1288946 0.1139907 0.2420637 0.041166 0.4018359 11.97207 0.4547068 0.4797172 0.1715213 0.1006171 0.2922179 0.3196395 0.2432422 0.1708301 0.2030458 0.1238011 0.3693558 0.5197331 0.4949175 0.1080065 0.07654162 0.09730892 0.3666167 0.3422027 0.3000973 0.1160035 0.2384238 0.6164861 0.2526526 0.08180481 0.1492277 0.3356053 0.2852115 0.1138652 0.1466204 0.2752841 0.0896326 0.05242457 100 0.3166689 0.2132102 0.4336504 0.08254036 0.2395361 0.1191209 0.08503521 756b6d85-e691-472b-bd12-48bfa7599ca3 Isopentylamine (2TMS) A115001 101 True False False 1 51.05547 100 54.51636 26.74983 47.90838 34.62679 28.19948 35.06112 21.79622 35.26461 26.07361 39.93 34.23806 25.46742 33.6003 30.10427 32.93424 51.63972 39.85744 54.31656 97.95503 24.49859 53.92402 28.84255 23.12426 42.08133 58.32666 35.119 25.68988 39.29855 56.13797 34.2593 54.51084 18.83378 34.18051 27.54841 33.71643 27.47641 48.29152 24.68248 45.21267 21.03124 26.57659 24.77099 35.19982 44.26977 43.19936 28.25285 21.08383 30.88832 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 1.533331 1.479124 0.5444964 1.889089 1.036689 0.6672227 0.9345376 2.397544 0.7467603 0.7150798 0.8671795 1.256888 2.55693 1.389313 100 1.869417 1.656063 1.168287 0.7009484 1.2044 3.064524 0.9651708 0.8565199 1.26886 0.6132041 1.926006 2.022405 1.919524 0.4840819 1.06544 0.9188762 1.781538 1.315045 1.646373 0.8825487 0.853507 1.837591 0.8164839 0.5120471 1.009767 1.089762 1.008798 0.5448807 0.9049237 1.463599 0.6078964 1.493128 75.40167 1.303842 0.9636439 2.201576 0.383078 0.82225 0.6561956 1.016216 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 29.34985 57.2251 25.39774 10.11152 11.59628 14.8829 9.848952 15.72565 7.898698 17.44425 12.09911 8.142596 16.27968 15.45677 18.21846 14.89564 100 54.74873 13.11858 20.49401 22.62292 13.40194 12.26482 21.11773 12.20173 13.44375 15.60146 52.49237 9.018998 24.88263 12.22477 26.22862 27.35896 13.18117 13.2696 14.2077 11.92447 13.37133 23.22344 14.98521 18.13332 24.07138 15.68504 9.734612 34.91611 12.18649 14.57214 19.87689 16.10038 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 51.62899 92.62026 44.26704 57.33907 56.76999 61.95898 54.81385 21.97686 52.89484 72.84805 96.37802 55.10574 54.41776 58.9572 75.88404 80.39265 49.02696 16.67313 79.5595 43.25937 47.54755 41.45885 98.07965 45.8926 73.20666 54.20512 62.96668 43.22139 75.70504 54.58812 57.79174 49.46605 57.4544 54.30439 100 66.42954 63.58026 56.0817 67.98676 46.06639 98.90475 50.7357 24.06298 94.87495 58.19007 55.43086 33.66669 51.04006 72.04746 83.81358 75.10377 50f37fe4-3827-4143-a713-4e16fff14575 D118783 A118007 101 True False False 1 1.155856 2.334754 0.725965 1.544537 2.162859 0.6881812 1.704769 2.864841 0.7572749 0.8290353 1.401777 1.94267 3.859853 1.065771 100 1.205896 1.075983 2.04049 0.7552628 1.629738 3.150155 0.6945826 0.6008825 2.107074 0.9490211 1.185793 1.451412 1.450499 0.616219 2.479903 1.838336 1.305213 1.106118 2.209968 1.776056 0.7342152 1.465124 0.7150456 0.6850954 1.891511 0.8252769 0.7384237 0.6821669 1.648902 2.355989 2.658385 91.07346 1.562384 1.330375 2.148862 0.7575814 0.6049026 2.270043 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 38.74154 67.22321 53.28294 44.23087 34.31659 46.69434 41.14113 46.61996 41.24496 30.46107 5.051056 43.08564 43.78875 52.07266 37.26732 41.47472 40.95144 3.305096 100 38.8205 40.61957 70.99017 39.70778 33.47797 45.04825 42.78847 35.20196 33.49914 45.41001 46.70303 41.06019 37.37469 50.65345 44.25494 39.25588 54.84812 36.12262 41.31231 43.05335 43.32297 37.89033 32.79969 2.791715 35.00976 35.21248 37.86051 39.85645 36.9797 46.85057 43.60255 34.68681 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 9.723852 18.17036 35.38677 10.57342 14.41849 38.01133 51.13692 15.50704 19.27775 3.215894 37.19427 4.239103 18.64378 100 8.935122 4.160404 90.85273 0.1036753 11.22918 16.2158 21.71692 69.96847 3.937396 14.33947 9.611585 20.97217 16.42973 36.78134 10.11367 14.78096 9.578547 14.99421 36.45849 17.06042 25.92211 16.84034 9.213843 15.47094 12.12309 37.80661 2.98491 12.62914 0.1637682 5.485623 20.37454 62.6517 64.5686 15.12103 17.4276 12.93694 3.472359 16.59023 f6a88d9f-29ce-44c8-a1c8-4ee014fd4701 NA A143003 101 True False False 1 1.647578 1.741079 1.884388 1.582815 1.959641 2.116765 2.101053 2.591956 1.69678 1.926381 2.143468 0.9287053 2.951671 1.695739 100 1.634423 2.016623 1.423895 0.8389212 1.899708 2.684806 1.703163 1.623939 1.929747 3.391701 1.073314 1.647007 1.436938 1.616893 1.812065 1.998694 1.574368 1.689557 1.562137 1.845114 1.854238 1.798667 2.203818 1.831514 1.374308 1.711409 1.616495 2.193814 0.8604579 1.614924 2.521852 1.472465 94.03206 1.913922 2.04504 2.060721 1.752758 1.650928 0.9245146 1.864842 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 3.554461 2.075204 3.97512 3.607349 1.988491 1.819612 4.154448 8.203571 1.882676 3.272401 100 3.032444 1.48553 3.865711 9.080256 6.664891 4.037156 9.455839 2.224987 4.937568 3.177058 2.765682 2.749125 5.817739 1.636245 3.718958 0.8033817 2.328535 1.056951 8.773689 4.915834 3.516998 2.262005 3.307233 8.672246 1.430628 10.16915 74.20006 2.479248 2.03795 3.19427 4.025479 6.859677 4.219865 416519bb-55ee-4191-9e7b-504a4dcb663f NA A243002 101 True False False 1 34.81356 74.74863 52.30819 34.60642 41.01087 42.98976 44.72973 42.73691 33.72733 25.85771 43.51114 35.6266 48.01602 35.3526 27.99662 54.34619 45.85978 75.22076 55.56851 100 28.89571 53.10697 33.36517 45.70144 43.61829 51.10789 30.56896 58.7526 41.38536 42.78467 35.89845 39.95616 28.68148 44.62685 34.65319 41.03952 30.81677 49.76711 29.70965 43.48264 26.03069 37.618 42.71761 38.82354 38.04645 32.76974 24.90133 30.61865 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 11.10795 21.73135 21.37816 9.789021 13.82389 12.2578 24.35521 0.2998956 15.09791 0.3992637 13.13672 5.771439 0.8034365 13.51719 35.97187 8.953134 16.41025 9.461505 10.15913 29.43751 4.565383 13.57223 11.42019 21.83618 40.37399 8.185534 12.70182 7.787536 15.92406 15.0745 24.12757 7.764051 14.94595 9.173048 12.56109 14.89537 12.5245 9.869377 12.76697 11.27217 15.41575 10.03762 29.17006 9.805891 14.25608 1.539399 7.804341 12.67916 16.11784 22.38037 100 12.07839 10.64325 8.287878 28.15104 bdba1211-1afe-4cf4-8ed6-509bff3a2b57 NA A237001 101 True False False 1 52.67149 100 92.20971 19.6676 33.9285 23.78401 28.50194 26.47053 32.40716 22.36231 33.60033 91.39913 21.03562 22.53308 23.28078 15.93712 26.41206 1.304989 81.25023 27.88161 30.40718 58.4389 27.19903 36.81111 27.837 36.6008 20.95438 31.31487 27.93419 31.12271 19.32205 43.96777 22.64382 45.41391 25.95519 19.93222 20.18098 22.1039 24.85936 23.61106 28.02334 27.38825 19.0627 29.70304 25.41895 54.25706 19.6507 29.34369 21.04855 20.59789 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 48.92712 100 28.10826 45.20265 61.24611 44.00565 54.44647 35.73924 67.29393 49.50764 37.09042 24.41809 52.5629 79.77757 41.55215 62.53867 6.542688 66.76583 48.53763 40.55634 72.17994 50.28954 26.22422 63.814 37.55753 54.33284 43.68314 48.13541 38.04841 40.17624 31.52317 43.9726 51.35178 68.78 68.00605 55.27235 39.27011 40.88393 31.99046 51.19586 61.01796 48.92745 64.42371 66.69344 43.74319 35.1994 45.99932 44.98103 51.0277 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 19.32792 13.31103 100 48.33298 42.73206 19.75845 26.62315 17.03238 67.78261 58.5435 47.76397 33.82487 12.57521 31.99412 15.1366 38.86841 58.77708 48.84183 18.41231 18.19059 49.56597 39.64074 28.14537 16.2854 13.79252 13.24656 36.46933 595a1ed0-76da-47e4-b090-5423bfe479cb Asparagine (2TMS) A161001 101 C10H24N2O3Si2 False False False 1 43.39259 57.67627 79.92497 59.51582 66.25938 61.56537 39.14518 42.21177 46.76506 19.88392 87.5419 62.17799 23.31814 59.31042 48.39378 35.7398 60.97129 77.80026 41.99248 20.92357 47.55563 48.29013 46.08191 82.69167 65.29511 58.23267 69.76987 62.134 56.80785 54.65833 60.01669 45.24551 100 45.66832 61.06393 43.88235 47.05491 72.48416 89.99551 62.29931 74.18291 52.37199 95.22259 62.2367 15.02675 61.97753 70.07321 45.41727 43.1018 53.09293 58.02916 92.37696 53.10024 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 24.74179 40.43601 14.62549 61.50875 63.89564 40.6384 20.7998 0.04113609 35.65674 68.27538 78.20616 33.64134 8.366055 39.49738 9.692654 72.33738 100 13.69287 2.490989 20.56388 28.89556 40.91652 42.27516 70.22403 48.72922 64.03733 40.7784 51.60263 28.53977 64.0467 30.30262 75.73726 22.53653 48.6071 15.69069 24.43291 73.02544 75.70235 36.90747 59.8037 32.62775 93.40039 54.256 5.924242 54.19218 1.578733 20.45184 18.42291 27.75316 43.3711 51.49342 97.0988 41.3661 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 37.33899 45.6053 39.63686 30.8933 26.46041 37.16011 29.56702 23.28936 47.62774 21.38449 80.72117 23.44446 42.01671 29.86572 34.95655 29.08248 32.5767 36.5691 100 51.27439 36.97578 32.41908 26.02487 37.76509 41.34805 42.1745 22.09374 23.18171 38.43872 45.91995 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 4.453304 6.550976 4.160575 23.72583 11.74585 12.41736 8.26358 2.630395 7.535734 3.795155 16.36778 31.42225 2.768331 8.170986 78.98701 9.349349 11.84711 20.05927 51.99618 16.66251 2.115227 4.390766 9.135445 9.255445 12.08983 30.79841 8.529687 20.75 6.23531 11.02665 10.37175 21.13833 8.046875 19.34203 3.489174 24.17933 4.982184 29.55127 43.1782 23.0908 8.049406 15.62649 11.07335 35.06283 8.763512 8.874312 26.93168 100 11.3583 10.61627 6.818288 11.28662 16.40512 46.45418 10.04407 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 3.835322 4.042491 7.554829 3.519134 4.409962 4.560265 4.570849 2.784472 4.827775 3.451714 7.314853 2.248682 3.829626 4.60024 100 3.774663 4.588565 2.912191 3.235224 4.341757 2.947548 5.037089 4.887228 3.419049 18.38245 2.774971 3.874774 6.233658 4.90009 5.568862 4.754203 3.485363 5.669265 3.005669 3.124424 5.262751 6.673913 4.070843 7.988267 3.008524 3.930529 3.635771 6.795521 2.250533 4.046383 3.590263 4.00059 86.56996 4.226484 5.045762 4.458477 4.983644 3.44979 3.593719 4.740712 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 42.91232 48.34547 67.11086 63.90234 55.40531 70.48827 72.61247 69.77441 59.23395 56.91005 49.95458 66.10118 58.70015 54.88737 59.7725 39.37956 61.3973 53.94595 53.20272 52.40403 64.99356 59.52982 50.4531 44.44305 100 56.04961 57.47131 43.16267 57.22274 56.48092 67.45007 51.07677 c58e0717-cc79-44c4-84ae-5874893a1364 NA A174005 101 True False False 1 28.73929 15.02212 33.27649 16.33536 31.51361 24.74497 27.71164 38.13402 26.9337 5.868704 30.83844 28.1194 20.44886 18.53983 12.52096 13.87928 26.36779 26.76127 26.87247 100 8.789533 16.91504 15.99116 46.91907 37.63409 22.59108 26.1179 42.8964 16.99157 28.79788 29.92989 22.52258 10.92336 30.44767 15.99215 24.11098 20.14392 33.67521 12.20827 21.33581 16.26463 15.04049 21.15277 6.18771 31.84148 20.47742 14.32673 22.22203 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 0.9965177 0.2505829 0.6314457 4.721949 2.983992 3.929775 1.995316 1.034096 1.649708 6.10816 8.735292 1.335045 3.280427 100 4.692307 2.750265 6.05581 4.644448 1.494201 2.505998 1.124465 0.8810859 1.307625 0.4691351 8.995371 1.381329 7.027569 1.103143 1.715325 1.100307 5.730639 1.696534 6.344118 1.106313 4.141 1.197181 8.900836 4.062818 5.080478 2.043988 4.844659 1.112971 8.459354 1.831509 6.529151 33.79656 2.524058 2.204781 1.140067 1.442837 5.478028 6.301425 3.15916 e6cc67f2-b347-42db-96cc-5bd416877063 NA A182007 101 True False False 1 56.93975 97.50761 99.44711 52.06578 82.47475 76.04306 58.19785 4.636899 62.16093 88.28132 86.10905 71.47001 65.2482 51.91176 70.73358 100 56.67685 89.75391 54.61481 54.65124 63.53795 98.4277 68.74755 75.4266 76.33021 48.53383 62.41567 76.40021 63.35238 69.08581 48.47208 55.57671 41.52272 90.30797 63.91881 51.89864 55.54551 58.87922 51.01754 96.27142 60.63137 76.121 46.95005 61.26385 82.36023 64.66102 73.31287 80.46236 57.60448 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 3.08059 1.37324 0.8303097 3.891222 1.550574 1.07494 0.8870061 2.77042 1.837104 3.719559 0.7988394 1.539976 2.797638 2.605499 100 3.420334 2.373943 1.455666 2.479264 0.7237672 2.168083 2.68496 2.132935 1.735464 1.09187 3.248905 3.763394 4.610785 1.093247 1.317019 0.5131677 3.561417 2.859487 1.938946 1.460956 1.95941 2.705357 1.906881 1.341219 1.356537 3.237837 2.865609 2.837789 1.421331 1.270197 1.538843 0.7665559 38.66389 0.602747 0.7032084 1.678699 1.62546 2.128744 2.011064 0.5466493 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 55.30504 89.67928 25.97901 2.901607 2.633965 2.769598 14.2615 14.86485 11.06796 0.611635 1.269438 1.118574 3.433277 100 5.380919 8.199287 1.400853 1.184367 1.491745 41.60619 2.869381 4.018368 4.847813 2.040281 16.75077 1.145587 16.49689 2.545772 15.80955 1.636032 14.75775 2.762039 43.69271 2.357976 50.24548 1.113315 3.378239 2.087568 14.01356 1.860255 11.78588 2.102055 2.443219 1.059839 2.66484 1.861781 43.34528 4.910862 1.331024 1.100586 4.788685 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 0.5120756 0.8194099 14.22014 11.26555 7.203581 17.15039 18.18827 2.859549 7.171119 11.13823 1.546262 12.39247 100 6.918545 23.56981 6.857378 1.138294 29.94063 3.146277 1.495774 0.6951987 5.908432 10.51501 4.28703 1.66577 13.42754 5.701542 10.08986 10.02602 11.2542 2.210044 3.036957 2.158658 15.45848 2.739262 63.0001 11.05545 3.694694 12.38294 11.19359 7.53189 1.384351 5.895873 2.192321 15.40773 29.65684 23.43685 1.741199 6.425365 18.48126 1.584874 9.032467 4096305e-227b-4c61-950f-5e1837169053 NA A225003 101 True False False 1 46.50783 87.36031 61.07075 42.02423 56.18616 51.37218 53.19086 1.363094 61.82821 52.31548 60.09512 49.97612 14.76175 41.52673 47.9926 47.34735 57.75114 68.53627 65.13312 50.40734 65.8062 100 57.30818 67.3082 50.70533 46.17046 41.9269 63.93637 52.66855 43.22512 51.95268 40.26835 47.98864 36.47649 50.40604 58.33878 45.79744 48.89431 42.69836 55.17781 54.60525 58.01069 41.08564 35.55692 46.11239 46.13372 51.82651 50.2803 55.28178 45.44414 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 2.266323 2.19676 2.713984 3.651285 2.832749 2.958879 2.121156 1.840258 2.560305 3.151545 3.246266 1.412623 2.671774 100 2.458094 2.493066 2.642105 1.470844 2.249701 2.006708 2.423077 2.259041 2.245786 4.185318 3.743288 2.674532 3.204539 2.449597 2.724576 2.395785 2.499608 2.083978 2.886589 2.237614 2.511433 2.427185 4.472997 2.769932 2.412536 3.006188 2.78659 3.19187 3.70083 2.731054 0.8945053 3.439234 62.96603 2.343864 2.478901 2.190176 2.819681 2.411206 4.238684 2.731 21a1eeae-3136-41ae-8369-62e1962923d6 D196430 A196027 101 True False False 1 55.46419 100 96.0293 18.71139 28.39862 36.06021 40.7799 59.20018 23.29394 23.5857 34.55797 28.05473 35.92514 20.10675 25.79492 27.00749 67.11599 41.88478 32.31763 38.11391 30.89356 46.79453 21.12366 37.18168 28.59548 39.55513 22.71898 45.69987 32.29581 35.32479 32.17208 38.63965 28.15075 30.56244 20.98141 32.38945 26.54382 41.60232 27.94399 33.81425 19.59565 18.69491 28.42745 42.68035 35.51272 25.02925 22.16883 17.60086 58c19ed9-39b1-45fd-810b-6401777f1260 NA181001 A181001 101 True False False 1 43.63329 83.52316 58.30845 69.91481 78.24161 89.38797 80.07429 1.428167 86.77177 2.221078 68.30112 72.75727 78.52547 41.59741 77.59034 87.80081 75.81123 81.53293 98.82926 2.333701 55.48721 94.31422 95.38576 79.50298 81.31585 100 73.78079 74.04401 87.42806 86.32843 86.2326 94.32179 81.97458 57.32132 72.36824 44.13742 75.56531 75.72556 74.86967 75.07843 77.9537 80.91441 74.33942 93.69911 2.577583 73.12369 49.09858 74.51344 85.48237 49.35507 78.41431 75.65574 73.36671 70.84447 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 2.453434 2.095571 0.421596 2.786455 0.5147584 0.7241306 0.9009112 0.7053424 0.3807381 0.4788495 1.41224 1.944996 100 2.37158 2.675206 1.06595 0.2907047 1.74761 2.688132 1.332718 0.8615369 0.9873654 0.9026135 2.154031 2.689421 2.677497 0.5988832 0.1814856 0.3124796 1.885438 1.845985 1.917367 0.5686094 1.044714 3.082587 1.270723 0.3161238 0.715349 1.545256 1.526305 0.2874786 0.6662802 1.518386 0.274199 0.1123162 79.05557 1.941471 1.135749 2.660995 0.1894055 0.9729323 0.5424861 0.2190838 db2fe4cb-526c-491f-ba3a-67fb35d7b1ed D165453 A165011 101 True False False 1 10.61861 21.46845 14.06293 12.46866 17.25532 14.25485 14.3799 1.210245 14.66621 1.293543 11.84257 10.65499 1.837132 14.80221 31.38635 13.36523 15.27406 12.22405 11.94398 17.91144 1.016845 13.23318 18.27687 14.84017 15.07635 10.27221 17.31277 12.61283 15.1018 14.81211 15.76692 14.10302 16.99539 14.03293 11.18675 13.88707 9.311535 10.37867 13.57127 12.1867 13.79845 11.14435 14.70718 10.56059 16.12141 1.501286 9.44215 100 14.04281 16.39852 10.78385 14.55428 12.01751 9.824516 12.20712 e1c96184-edca-44c4-bb80-68492e5bf368 NA145015 A145015 101 True False False 1 1.722157 1.854783 2.021865 1.578402 1.951474 2.105247 2.047734 2.389903 1.817217 1.69855 2.133394 0.7312182 3.165977 1.74851 100 1.670931 2.143881 1.358528 0.6093692 1.986303 2.808894 1.797882 1.779558 2.035799 3.397662 0.8900652 1.888446 1.435163 1.720278 1.787533 2.067432 1.655143 1.736827 1.349923 1.863942 1.8147 2.017437 1.986208 1.686277 1.196626 1.778937 1.533302 2.269185 0.5933948 1.629853 2.40833 1.002249 91.11671 1.911313 2.060928 2.218032 1.741493 1.657476 0.6556755 1.75709 52456612-1df9-4cf8-b114-6e9b1ef19f2c NA A228001 101 True False False 1 8.640526 14.77648 7.908791 7.3592 8.415342 7.564919 7.998694 8.116769 6.751028 8.689033 7.967133 100 6.49639 7.733444 8.097754 8.643405 7.802267 8.441756 7.348396 9.101829 12.94854 6.846676 9.350924 7.097441 8.137204 7.489775 8.661041 7.559548 9.02447 7.240546 7.329711 7.993026 8.431392 6.612766 9.656046 7.752933 7.687971 7.650503 8.621339 8.056345 9.02237 7.018426 6.53508 9.120236 6.710668 8.695854 6.868658 7.221938 8.339801 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 35.68246 53.4929 21.47074 15.77464 20.12024 8.016969 13.73482 1.380334 30.13809 1.172133 5.744345 2.133892 1.651263 16.32019 31.84096 9.19922 10.22694 6.1728 1.165854 23.43863 1.252818 42.77657 47.78279 34.30957 100 1.10245 42.2034 4.551902 22.51493 22.32619 31.97127 5.661528 39.28643 6.924367 21.52921 13.48693 24.83941 2.317773 4.648276 9.491205 27.35125 10.36515 35.90073 1.577875 28.62805 1.312958 2.701131 33.57774 9.110579 9.120039 36.24574 15.40957 4.720503 1.108143 8.355966 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 8.133013 17.13828 37.45088 45.27055 60.24528 16.49689 23.41017 63.95371 70.65501 34.16674 25.47134 32.06187 74.90948 100 51.2233 8.949599 21.79773 23.43138 78.48788 60.8921 26.84062 50.54388 38.87494 33.37617 35.56863 57.92819 45.48711 34.90002 12.24257 95.05719 11.92058 81.5446 79.48426 54.4971 14.26848 47.85728 19.33292 76.21287 42.46529 71.21565 40.57922 32.09383 14.0614 23.42815 50.5999 83.59546 42.55342 8829a273-5a01-4823-81c7-7063faa276c1 D171803 A171025 101 True False False 1 40.8758 26.01719 40.35623 71.70301 43.35138 54.53685 49.6202 7.592584 57.73082 2.648825 17.90513 16.22222 7.35542 55.24694 75.56639 74.28792 46.30288 28.51521 50.20438 5.807396 34.59941 55.86437 55.95409 12.41075 18.04618 31.82441 53.5977 62.46122 46.03075 36.29363 63.68994 55.71568 56.35994 30.93983 100 35.34164 29.65809 50.38814 53.71874 36.07501 56.03422 43.31206 24.87297 43.45876 3.700249 22.76566 51.23174 45.87288 18.75032 47.55595 55.30119 31.76632 36.09605 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 2.156671 2.135457 2.281057 2.215282 2.384112 2.387053 2.134444 2.612684 2.172921 2.80897 2.523755 2.270931 3.293545 2.166295 100 2.273246 2.31335 2.101357 2.528425 2.272711 2.724449 2.146004 2.070657 2.212929 3.756214 2.406408 2.335205 2.183036 2.067031 2.153764 2.168436 2.298282 2.207988 2.381801 1.955409 2.247497 2.202791 2.344021 2.494005 2.01106 2.201428 2.132315 2.516405 2.333333 2.088995 2.65806 2.434845 90.91191 2.05055 2.241629 2.385266 2.315761 2.095969 2.331967 2.095221 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 42.90673 90.1132 36.11382 53.95666 62.76862 59.86219 75.82865 68.77216 26.14023 40.82295 66.2674 62.81585 68.81312 47.03217 45.92898 83.25777 32.88736 70.45145 87.9324 100 41.61245 71.89171 47.99263 59.64521 65.97025 74.15298 50.69204 86.22883 72.64671 45.88015 59.6884 39.81577 43.73135 55.55615 59.69852 65.036 52.2108 71.68922 41.71495 73.84322 41.58033 56.44033 69.19745 22.50788 56.66539 48.6645 42.20788 54.6234 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 1.624554 0.3189469 2.131361 0.4765177 0.5063416 0.7774508 0.03507422 0.5829562 0.3170027 0.4452111 1.220556 0.05523473 1.495615 100 1.807811 2.156512 0.9566731 0.2621152 1.571697 2.83832 0.939143 0.6447973 0.923642 0.6352099 1.66542 2.052946 2.234261 0.5139409 0.2251065 0.2553776 1.514209 1.355709 1.648539 0.4591387 0.8607752 2.300045 1.05588 0.3083755 0.6329392 1.266435 1.095563 0.2340347 0.6530259 1.426415 0.2277952 0.111594 84.00245 1.712228 1.068975 2.38411 0.1991676 0.7877333 0.4577345 0.2237127 556ea0ef-8989-41ae-8023-7703dac7160c D116201 A116012 101 True False False 1 1.039646 1.314561 1.000535 1.307132 1.494752 1.271612 1.15912 3.405524 1.174162 2.343206 1.905337 2.676378 3.758263 0.9787928 100 1.222747 0.9327632 1.4735 2.957285 0.9661177 2.549803 1.068066 0.983032 1.369679 1.998504 2.359952 1.092196 1.422934 1.000955 1.506734 1.246607 1.385671 1.010257 1.985159 1.341521 1.238408 1.145489 2.137216 1.691827 1.668365 1.099462 1.46045 1.379884 2.77896 1.290017 2.512466 3.455688 94.83294 0.9407516 0.8476104 1.577857 1.211706 1.225386 2.881239 1.606783 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 2.443347 4.029799 25.05257 9.41232 14.0498 19.06216 20.55302 3.21559 6.16698 15.61808 2.871928 23.75769 100 10.39306 39.30098 8.367861 1.130853 38.5565 2.679308 2.557648 2.089373 15.20545 27.12204 2.341037 2.421919 10.47715 20.96218 16.42808 18.73179 9.888498 3.129661 9.007091 10.65639 19.07343 7.11104 23.54313 7.895583 7.177801 11.18426 9.481292 19.23514 2.053252 7.052717 0.2270701 11.74502 78.1568 36.3069 31.50129 8.33453 6.566743 11.06214 1.207731 13.08759 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 23.50743 50.61663 25.82626 8.136714 9.308542 12.05267 8.248489 13.22464 10.38503 22.0571 9.573872 5.238951 14.49566 17.26926 19.73458 14.227 100 19.52995 10.14729 24.1871 27.928 12.19994 10.90203 12.8846 13.18238 9.853137 16.32292 18.39444 3.551508 22.57061 8.002691 19.86878 29.4848 9.374352 11.60642 14.9836 10.65766 9.939552 27.85579 13.71656 21.55023 14.94284 7.019084 23.9173 11.67642 17.46391 19.0124 14.79276 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 1.359848 1.119915 1.434007 1.759615 0.9777919 1.154056 2.342918 1.205815 1.055598 1.727122 1.469714 2.465797 1.34236 52.46006 1.417616 1.089384 1.47818 1.142846 1.339769 1.550438 1.285003 1.323442 1.739581 1.968963 1.561653 1.606691 2.040382 0.8817606 1.79157 1.59648 1.413426 1.274163 1.692361 1.466955 1.134621 1.367341 1.13206 1.60165 1.740524 1.257113 1.271769 1.327297 1.410481 1.778468 0.7419643 2.227746 100 1.306978 1.220323 2.041528 1.174221 1.091417 1.207401 1.554608 14ad3817-ee30-457e-b428-7d849e112bd6 D293621 A293006 101 True False False 1 29.33167 48.57491 67.72938 23.29283 29.23853 50.26385 35.94654 64.121 35.70253 32.24534 26.53723 27.10415 32.22385 22.75224 59.10929 37.11166 58.37845 63.26322 34.64149 100 34.9459 56.24475 30.61669 57.41861 27.21992 41.68447 42.32994 54.71576 31.75935 35.83445 33.56802 21.514 35.8172 63.71004 34.57173 38.52023 34.23829 63.72666 42.74874 31.03019 18.49932 25.7671 27.03865 21.04762 45.65538 40.64627 56.44375 23.11925 c6d27914-c956-491f-a2a0-7fa643b30a29 NA269016 A269016 101 True False False 1 46.36263 91.34831 59.33432 51.82993 46.56823 53.64323 47.32333 55.46379 38.59547 34.68756 48.95987 41.45856 49.83005 44.80384 33.99324 60.22869 51.96311 46.89818 62.20765 100 35.4645 46.70696 38.80916 37.50881 49.83249 51.72037 41.58379 50.06298 45.09331 54.33887 49.229 48.48114 34.45009 45.48117 37.63796 47.3113 48.7225 59.29035 32.87438 41.93262 21.74027 41.23926 58.1404 45.95751 40.29666 48.33201 37.46865 39.57919 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 0.4958499 0.4019314 0.5782261 10.30695 11.0487 22.1615 9.052974 8.884566 31.49803 44.60869 5.439625 29.89209 11.05458 10.91285 32.66286 100 11.82665 0.7443426 0.3675966 12.98256 8.305155 20.47458 38.1142 9.446653 24.79185 8.585776 10.95615 12.92963 33.53138 13.1888 24.73538 0.4481735 12.28967 0.7744244 41.45426 76.85196 24.60286 8.53291 19.49856 9.839475 50.96016 8.757233 0.6511998 30.86418 5.847774 8.223674 0.6919215 18.38845 31.33395 56.54447 16.98656 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 3.806055 2.681295 0.8235611 4.203917 0.5979846 1.176741 1.073347 1.403505 0.7510459 0.5198539 1.718194 3.082493 94.87417 3.308156 4.013867 1.317439 0.5302923 2.183021 2.201839 2.510985 1.656483 1.445912 1.365996 2.885934 4.143633 3.508062 1.179912 0.2349202 0.2599059 3.202267 3.124885 1.941882 0.7010504 1.611613 4.639651 2.269704 0.6376153 0.8176675 2.732724 2.46972 0.3982752 0.7468165 1.700342 0.5893444 0.100704 100 2.203452 1.194937 3.069599 0.3511736 1.70095 1.009352 0.2107763 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 2.243657 2.109416 2.059817 2.170424 2.225129 2.275248 1.9835 2.433072 2.15526 2.918483 2.310745 2.081691 2.994063 2.144813 100 2.121964 2.245977 2.064965 2.203656 2.087014 2.853511 2.207022 2.172133 2.215591 3.628061 2.151721 2.226666 2.183473 1.960263 1.964021 1.982939 2.297222 2.143992 2.38862 1.990993 2.164267 2.279533 2.120457 2.333373 2.000664 2.230481 2.11586 2.526389 2.044983 2.051934 2.821459 2.188014 81.53582 1.961913 2.047612 2.464242 2.208933 2.088283 2.172145 1.946823 c8aad2b4-640d-4e6b-9fdc-81d3e1cb8c42 NA133011 A133011 101 True False False 1 2.506786 3.569172 2.766701 3.185616 3.197575 3.032962 3.437652 2.484377 2.474343 2.096695 3.248724 3.823256 2.746402 2.822941 100 3.075029 3.032976 3.066864 4.175847 3.002185 3.252872 2.614338 2.468633 2.960263 3.572927 4.351491 3.161871 3.373182 2.396813 3.099246 2.825557 3.219233 2.734524 3.930499 2.744744 3.002378 2.81358 4.092305 2.782382 3.25897 2.888799 3.021091 2.647909 3.689678 3.291395 2.499183 3.649309 75.62256 3.342198 3.173139 3.280681 2.824507 2.865702 4.504999 2.949539 f2e03d92-6230-47e2-a63a-820cc374380a NA A145005 101 True False False 1 1.801731 1.847564 1.574213 1.752643 2.009914 2.065526 2.04273 2.506083 1.824332 1.930689 2.04712 1.05662 3.131796 1.889865 100 1.840738 2.165832 1.340204 0.8454327 2.045468 2.685276 1.755154 1.817725 1.913128 3.399573 1.147504 1.948719 1.542618 1.679818 1.798793 2.020933 1.768389 1.900449 1.502537 2.011043 1.866355 2.046631 1.896788 1.772524 1.313705 1.796905 1.614666 2.236442 0.8922469 1.749222 2.64236 1.363463 90.16123 1.947668 1.995792 2.164732 1.749117 1.752758 0.9618149 1.745785 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 6.965617 10.76985 5.1399 16.84868 16.35694 18.2664 14.32906 1.724213 14.57778 1.228171 19.0172 30.59695 2.267883 12.98138 100 15.90157 14.15173 21.40074 27.68227 13.65625 2.745095 6.422926 12.40913 13.0023 19.80194 34.91891 15.65797 21.20501 11.19911 16.66787 15.17598 20.09122 14.30151 19.40444 6.336164 17.10871 6.930799 31.63538 22.15165 19.79824 15.5872 16.93238 11.86273 34.09145 15.12007 1.766009 38.0359 63.69417 10.15971 12.6007 9.276475 14.0347 17.37208 28.3935 17.02177 7a1c7e74-2392-4c09-b32b-842c27c44fbb NA176001 (classified unknown) A176001 101 C20H50O6Si5 True False False 1 46.14067 100 54.34719 32.75851 40.84799 36.10345 39.65902 44.10213 28.0083 37.33479 39.05096 34.38992 39.90477 34.68775 39.86413 46.62224 54.6206 48.09521 44.01346 30.53354 36.31676 48.44665 36.1026 38.9881 41.73046 45.76943 37.19982 43.60649 34.74243 41.57774 34.73427 44.99961 37.28803 34.20994 33.69442 38.49854 34.84313 38.46822 38.05258 42.72423 34.66345 39.27149 40.32219 52.25975 32.42279 34.04244 34.19838 33.98634 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 53.07471 100 33.54462 39.89645 28.98052 36.77893 31.96565 30.25695 31.97869 27.29859 34.11384 47.23773 29.59478 27.34604 34.06984 34.47288 28.22734 0.9634863 69.852 25.81232 35.96259 33.4029 24.53591 29.33764 28.33298 28.54524 28.47951 29.74632 30.44055 31.26911 24.23117 34.49519 34.45642 34.62466 23.64405 21.94764 23.99018 26.13839 27.18167 24.10682 30.82213 26.55784 18.07276 22.86022 40.82801 33.9545 29.44377 23.7225 24.66394 28.92581 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 0.2329797 0.2024475 0.08009002 0.298266 0.1033524 0.08633866 0.1154821 0.03922711 0.09359238 0.09363179 0.1000256 0.1832404 0.05191136 0.225289 12.66738 0.2601537 0.2794864 0.1302085 0.06680327 0.1995065 0.3641425 0.1240933 0.08422612 0.1448832 0.07570412 0.231339 0.2849664 0.2978987 0.06257901 0.07716026 0.08627037 0.2005312 0.1827092 0.2222727 0.1124207 0.1277399 0.310597 0.1404177 0.05612641 0.118152 0.188555 0.1444536 0.07229523 0.106856 0.2093762 0.06509142 0.07231 100 0.2058004 0.1503731 0.2797011 0.06430281 0.1073608 0.07078609 0.08427177 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 1.689176 1.564873 1.928227 1.151209 1.318388 1.641021 1.675946 100 1.654091 1.955273 1.052 1.350182 1.858247 4.086593 1.524995 1.093902 1.489138 2.006166 1.620443 1.659582 1.71231 0.9493262 1.626273 1.650106 1.526746 1.831292 1.458689 1.694928 1.250312 1.310772 2.026681 1.360426 1.187684 1.560838 2.390423 2.047583 1.709263 2.268376 1.424874 1.718338 1.371837 f172da52-dc56-437b-a5e1-871d6803822c NA A141006 101 True False False 1 23.39738 45.92073 34.2559 23.87519 36.71426 29.67293 26.61004 24.37724 2.374006 53.41627 56.68645 26.08921 27.52057 20.67681 42.40076 65.16483 30.1794 35.66817 32.32427 26.69428 100 57.65456 54.56018 41.14682 20.64762 33.96813 34.25391 44.87962 24.87184 39.33732 24.85786 24.06162 19.20501 43.54173 47.17881 34.43171 22.94615 32.47618 29.28984 59.515 40.1072 48.87637 24.0719 25.73749 28.81496 33.65744 33.38242 49.84492 33.58173 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 48.09584 100 52.40912 34.09308 42.07278 44.02723 43.47364 43.00495 42.94286 37.07313 37.9818 37.76427 48.10281 41.39922 35.9846 56.80498 54.54557 52.98542 52.48346 77.70803 35.51688 53.6133 35.06689 43.66264 47.75406 47.20734 41.05637 58.38105 41.98824 40.17672 38.95826 41.87304 37.76828 41.19369 39.74174 38.85686 35.56824 42.73632 38.26099 50.38429 35.53976 36.75919 43.51392 46.23669 39.71508 36.91789 31.14778 39.16516 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 22.8622 60.26557 81.9186 61.70589 14.10157 32.94593 49.11607 26.07964 33.92409 13.15228 33.01994 10.41753 56.12638 25.91886 14.0712 45.1126 64.80045 68.44218 96.00997 15.82363 12.21942 52.44459 33.7836 85.69865 22.45483 35.17918 17.33473 31.86583 30.61973 22.01304 21.47449 83.56145 22.47045 30.98757 23.19261 36.75216 11.96794 27.63559 23.49122 77.94952 13.88991 57.71261 58.29491 100 27.64205 29.81319 9.17673 33.39005 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 6.879114 18.52128 39.18721 26.50502 18.34595 46.56997 48.59855 31.59467 30.17999 24.24852 3.536242 39.56121 94.45988 31.77207 71.90096 23.56279 22.96896 71.34072 3.009252 21.05346 17.03529 16.43255 70.45617 46.16987 19.40919 36.18372 32.37813 24.19977 37.38823 41.69348 19.75722 17.42575 9.625384 43.29755 11.28489 100 44.10487 19.09184 32.35667 27.97607 34.12907 17.24438 19.18645 49.2185 61.645 57.68109 9.6006 28.74452 48.02382 23.18525 29.37725 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 43.79553 100 28.75082 27.7524 17.65478 27.98778 42.6651 34.44004 14.80303 4.620493 28.83348 27.73429 41.64886 9.836582 8.056783 40.2506 56.0452 9.684936 39.11058 55.29673 10.61055 18.35487 15.61635 36.42956 26.25981 30.6932 20.18703 38.96704 19.90403 41.20452 32.29118 54.63969 15.11017 18.89058 16.65 42.6848 31.64112 45.57723 24.69903 32.58177 24.65183 37.47466 26.10238 24.17009 8.011326 16.25183 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 54.13754 100 50.62513 21.53766 22.49422 21.14997 23.39936 32.766 22.88345 11.75022 26.6884 22.25925 25.70577 23.35557 16.70173 26.34549 3.088684 57.93213 37.07372 31.40867 29.26804 14.23133 31.08382 16.80742 24.8847 30.14715 32.45715 16.99353 33.25885 21.81157 37.11787 23.36983 56.93958 19.42137 29.14984 19.97896 25.59884 13.85637 33.33344 15.14234 22.61854 2.144881 11.45168 21.08762 23.38288 43.68916 23.6752 16.12214 13.71976 20.07565 7ec01dd6-9d05-4efe-bbdf-8fac91fd5b0b similar to Glycerolaldopyranosid (6TMS) A231002 101 True False False 1 73.17089 61.00639 89.30896 0.9490604 1.425437 46.72806 27.16364 2.876858 20.79551 1.038828 4.505552 100 3.92689 4.976741 3.971046 5.740787 4.848836 2.862869 45.19879 80.64783 2.514738 4.607306 2.998811 2.914207 2.640816 2.887529 5.852161 0.7033986 4.008546 3.095698 3.174737 69.2989 2.847658 2.673082 1.570192 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 37.87163 42.32636 68.40347 65.23276 77.56296 60.94524 50.80083 81.46468 88.87972 59.93333 69.58253 65.10175 72.71375 93.74317 49.58214 42.37474 42.57274 52.42327 65.29446 93.35107 45.33351 79.68855 62.64544 65.77075 47.72727 77.19964 49.6436 81.28282 35.82151 71.74725 34.93174 95.41109 68.5013 80.48581 52.28227 80.11985 52.35265 100 60.13259 97.92142 61.27381 52.58295 48.13757 64.17575 79.42478 94.14637 83.17216 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 51.6738 100 65.42978 64.40033 80.13636 75.92031 69.4606 68.48275 72.70367 78.98447 74.70058 66.25558 78.94107 71.93828 80.06018 88.12543 59.31453 74.52408 72.92223 60.55882 82.27796 81.82246 77.82534 76.7905 70.13827 74.13289 81.73637 78.19494 75.66219 53.71928 63.13507 42.41231 72.7796 73.64676 71.03353 69.83445 69.24138 65.00317 76.99583 79.85178 63.47153 69.0862 77.93033 67.94749 68.58353 71.04398 66.39951 62.67752 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 38.35771 50.1104 4.125744 73.59388 61.49381 49.02433 69.01245 48.24668 79.22535 59.70537 59.10381 53.56552 90.4946 75.67046 61.18336 63.54996 15.33216 6.650912 37.25675 47.36906 90.89565 5.16329 85.59457 70.64432 54.55544 24.99603 76.78608 47.43557 63.63174 39.72273 84.63692 41.52306 100 51.50728 73.25881 75.91417 89.50169 54.50903 58.89181 56.35851 48.14457 94.99976 76.18156 35.90355 51.26428 92.10144 70.31506 52.06038 1bd58e58-4f8f-4271-9c7a-93c441b35df2 NA157004 A157004 101 True False False 1 1.878788 1.735027 1.954842 1.777995 1.905254 1.908519 1.52016 0.5220123 1.98448 0.5746658 1.908914 1.914925 0.7311394 1.861747 50.92223 1.739575 1.889567 2.069413 2.258588 1.679078 0.9268999 1.508817 1.649219 1.852398 3.042786 2.077131 1.717553 2.169061 1.775913 1.746402 1.769829 2.207173 1.637418 2.037555 1.647233 1.911091 1.667721 1.973523 1.993478 1.868443 1.669833 1.873838 1.903303 2.37333 1.748287 0.8550045 2.295831 100 1.608561 1.705758 1.89126 1.744533 1.961275 2.3786 1.938648 6d51580a-d60a-41ea-97d9-9466692782c4 D140626 A140018 101 True False False 1 33.91631 63.72722 39.70353 43.1339 62.2888 55.40681 70.01145 68.35459 42.29267 35.54516 64.6824 60.08327 65.76422 37.79212 26.32413 81.07425 54.23817 82.66921 88.30411 98.25722 35.39058 100 40.64348 51.16072 68.66337 75.02929 42.11227 85.53201 58.80263 57.08493 40.53131 39.64479 27.28715 31.50334 44.60779 61.25975 45.64125 65.06686 32.01524 78.8482 38.96509 48.05465 66.26213 29.56326 59.52428 38.39907 30.60187 58.04256 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 2.667307 2.018251 2.688966 2.37689 2.306079 2.760215 2.170588 2.425042 2.673922 4.069806 2.781139 2.057444 2.902858 2.571409 100 2.51884 2.778159 2.148313 2.79215 1.972618 2.778298 2.551486 2.376137 2.332864 4.45932 2.534916 2.4872 2.426141 2.627162 2.369638 2.076297 2.594945 2.514468 2.412927 2.13382 2.457422 2.719316 2.558779 2.892625 2.128778 2.503118 2.566463 3.139189 2.249025 1.874798 4.121343 2.255598 81.82417 1.931579 2.110846 2.253333 2.800813 2.656464 2.650185 2.184964 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 40.81218 63.26238 42.01186 33.17288 47.36707 43.11798 37.57796 50.12145 5.903842 46.43608 50.89864 34.81483 40.7043 30.03462 43.31145 55.12991 39.98911 0.4576688 64.73682 42.37448 37.23245 63.26501 64.82217 38.65369 38.23462 42.08062 31.31356 34.64152 55.50597 39.22272 35.86134 30.92877 26.63144 30.36552 55.18164 41.5123 33.7585 30.74368 32.00327 37.06826 100 46.02494 50.05322 31.05829 35.44799 50.27755 36.00262 30.89373 53.3977 40.25281 6129e707-5ea7-469b-8ef5-99b8c86d4240 NA A275004 101 True False False 1 46.43662 89.00403 51.18312 33.30418 51.63348 39.03693 52.29558 65.14539 28.39244 19.65107 47.25826 14.72439 37.28968 54.74548 31.39635 19.04904 69.45026 52.07561 62.39114 75.94232 100 17.86095 69.06418 25.58252 31.69156 50.39111 63.11161 29.90115 40.26329 37.95034 50.88749 37.62936 51.58161 15.30803 34.932 29.5067 51.3241 32.43834 58.02499 16.54065 53.32223 11.76568 37.47841 50.86603 43.93612 43.94774 24.8835 15.84799 31.09272 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 0.9487205 1.608154 0.3619516 1.363451 0.6271416 0.4360636 1.000008 0.2201931 0.4343027 0.4270864 0.6638015 1.435284 0.2164716 0.9668489 100 1.250154 1.246188 1.054483 0.2727575 1.57239 3.069661 0.6522279 0.4768594 1.076442 0.7986208 1.144201 1.308168 1.430947 0.5840377 0.3768179 0.3634582 0.9649886 0.9043441 1.741065 0.6865546 0.658294 1.502179 0.6810406 0.2403462 0.8533236 0.8957887 0.8060403 0.2385073 0.7630569 1.498437 0.386704 0.2101662 17.46074 1.914558 1.262098 2.415734 0.2552392 0.5268244 0.434371 0.4004823 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 34.69183 35.31965 36.06883 46.70392 57.68443 56.4879 52.95627 11.73552 64.47087 10.10795 60.04235 65.89465 11.83134 48.50062 53.11571 47.20398 59.26995 70.97836 60.70976 12.81188 40.57558 54.72386 60.86216 89.13498 76.17348 55.10091 52.28939 42.85412 53.91077 51.8618 62.86881 53.68256 56.05472 33.07508 40.96207 28.40392 69.12562 50.9526 50.65269 45.68135 49.79749 50.71992 100 63.05716 14.02331 71.25139 43.26467 46.75531 43.10705 48.71618 46.99364 63.18447 53.74373 22dc410b-13f7-4989-9fd7-9c8508689d3f D288804 A288013 101 True False False 1 32.75199 55.58698 25.8232 25.53405 41.4969 33.29444 49.26011 55.95846 22.10612 12.1768 38.31935 29.8215 46.81355 24.90254 10.48382 52.35415 24.01105 44.7304 64.08473 100 11.81275 59.33462 19.07707 26.35866 38.80651 56.95575 24.00164 34.0572 27.91587 27.81977 25.9994 33.35985 9.379972 23.95183 26.51398 43.87571 28.89861 55.90765 10.18009 48.50949 6.657555 30.46875 36.25154 28.12312 40.1608 16.86095 9.941125 27.52252 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 1.993356 1.567361 2.054652 1.945064 2.249794 2.430347 1.789479 3.301859 2.09114 3.953416 2.540808 1.79852 4.283121 1.97106 100 1.978002 1.853254 1.958761 2.380096 1.164608 2.869852 1.985268 2.030984 2.056653 3.558619 1.914467 1.998425 1.894832 1.929239 2.289414 2.186347 2.15051 2.073389 2.047056 1.934855 2.249331 1.871612 1.925467 2.161014 1.972277 2.107985 2.048546 2.564891 2.11883 1.689222 3.356049 2.41325 92.52559 1.276753 1.525459 1.931474 2.360342 1.879852 2.09901 1.88525 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 39.24636 82.30376 60.06953 12.64243 12.58966 14.09211 12.802 12.51849 14.27634 11.18895 11.99726 12.01805 16.30226 12.87561 12.31601 17.65165 1.411519 100 9.937862 15.9627 23.73631 12.70389 12.82947 13.36012 10.6134 12.80105 15.70372 11.4859 12.4792 15.24716 22.89865 13.94241 47.37498 12.34887 15.75163 12.1111 12.62636 11.42545 14.7564 11.18927 12.68034 9.531813 13.8468 12.48271 34.84205 10.38351 11.95368 12.44018 13.18584 645cbf67-e21b-4fec-bc91-9ee4f72ff2bb D114625 A114010 101 True False False 1 5.157733 7.909103 5.988112 9.181233 10.00265 8.549456 8.255238 2.467515 7.97807 1.487089 4.129309 10.38321 1.925297 7.960395 100 7.906592 7.789412 10.6179 10.05333 8.581661 3.404749 4.852518 9.040653 11.21635 10.6384 9.078166 9.024318 9.385783 6.826362 11.35626 10.52375 9.757516 8.286475 10.02718 5.847093 8.695051 5.190906 8.259497 9.483581 10.14607 7.232399 8.006285 9.474133 11.18667 9.812828 2.210153 11.24455 43.71797 6.230816 6.626644 5.659991 8.742346 7.401859 8.720836 9.291059 79a3773a-2d31-4e93-810d-9f040895a4ab NA A194006 101 True False False 1 25.45598 49.64626 25.71032 32.7877 50.00247 37.58276 38.2496 26.40667 39.55704 52.01218 39.04295 30.95488 40.56002 47.91425 42.86106 39.10616 28.6881 30.27603 38.26443 100 41.85092 40.29528 43.8647 42.70569 43.81632 39.16205 38.94408 33.08613 45.3026 38.13817 37.68335 19.33797 38.5794 33.66958 47.64782 33.31306 40.92521 31.22699 38.89274 37.83217 45.03689 39.07965 49.09457 12.19418 38.69949 47.85996 35.26971 44.02509 c6a8783c-05d6-4101-ac8d-a24671bbcf2e D222462 A222008 101 True False False 1 31.83589 60.40561 37.28948 42.07088 48.05328 43.88676 50.46273 44.77494 43.15966 37.09827 44.65706 41.36596 46.51097 39.69696 33.63904 51.93795 37.24978 51.48027 48.60348 100 33.98773 50.56346 42.82627 49.15623 40.44643 48.93414 40.80089 55.36834 48.00859 29.42824 42.65218 29.96681 35.49115 42.66084 38.61804 43.38113 40.31946 48.08305 35.10809 50.94454 31.58927 41.28528 44.4139 30.95572 45.13057 38.33522 34.47865 38.21933 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 4.933403 9.223522 4.436065 7.019684 7.349697 6.635683 4.485753 1.554896 6.028217 1.699281 6.397699 4.687968 1.824215 6.039412 100 6.080575 5.054285 7.178954 4.161408 3.195518 2.662967 5.831788 5.512555 5.968203 9.239038 4.599329 6.172283 5.523807 5.242962 7.06966 5.931704 6.757917 5.698833 7.162484 4.535419 6.948788 3.753485 3.798708 8.838471 6.599169 6.043531 7.075853 5.687148 4.692356 6.300974 2.671286 5.541638 53.12376 3.509669 3.913146 5.255795 4.848723 6.73573 4.668896 4.88683 bd653469-55dc-4409-8ae5-a49fd4373018 NA170001 (classified unknown) A170001 101 True False False 1 43.46412 100 45.7775 44.01855 50.88026 48.42383 56.22327 49.23961 42.55247 68.82252 42.24747 44.05983 52.45545 53.19375 71.9268 65.5932 46.1728 57.32644 61.53242 56.52557 67.71213 54.35693 45.38746 47.38179 59.77925 58.62339 48.077 51.01601 60.72585 50.91493 49.25604 40.91185 72.57762 49.64023 52.94033 46.2376 44.92655 52.11176 74.01723 58.98133 70.426 53.38608 50.95787 49.8395 44.05893 47.36729 63.50697 55.49061 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 40.54747 100 52.00315 37.02867 34.82378 35.72422 33.98166 37.72287 23.78884 39.21669 26.51915 32.07987 27.13624 53.1284 36.2344 36.2708 73.04828 34.85081 31.4023 38.3284 30.33337 32.87395 30.75026 35.62168 42.80182 29.56385 30.15498 31.65522 27.28303 31.76589 30.8447 50.02585 30.5489 30.38827 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 32.95776 61.93786 30.27381 43.98161 53.8329 55.31402 56.64479 60.51992 52.46517 40.86502 51.01755 43.10025 52.84809 48.83447 31.5782 55.91306 32.51316 48.4209 52.23058 100 35.11686 51.26765 46.96016 49.83949 52.49003 48.79231 46.93857 48.04487 44.17429 40.44217 40.04354 28.39626 33.83247 38.75318 47.40722 49.4441 50.84976 50.20346 36.53942 57.49422 0.7971007 30.05778 48.14568 49.05903 31.94019 53.45652 43.44735 34.42815 55.10811 37850da8-3982-4b0d-b2e1-a7a5e3ecb7b0 NA A155004 101 True False False 1 44.99844 100 25.24752 16.49513 22.70494 17.91431 18.65233 19.30125 18.98154 20.28946 18.73415 16.50103 18.31683 15.73688 19.7087 19.6742 33.70172 18.61652 18.42899 25.24121 19.73116 18.01573 16.04924 22.46684 18.02405 19.6407 20.66612 18.65047 18.4141 24.33251 16.18625 34.92305 17.47425 18.8994 18.45868 17.73037 16.11835 16.96455 19.6062 21.2879 19.42485 18.16003 21.04459 59.21374 18.52224 17.46265 18.08527 19.28387 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 48.75504 100 44.9673 51.98849 58.67241 56.65791 66.19729 65.55997 29.24718 49.08248 56.20976 41.53347 53.63227 64.16463 50.78027 46.16946 77.76401 57.69753 70.86348 74.96637 77.5807 49.27842 66.53993 49.25029 63.45064 60.8481 62.3803 52.05145 74.20798 58.12113 54.80766 54.71497 47.53087 51.75843 50.81636 56.0383 59.36475 51.23362 66.06371 48.98151 66.69553 45.01084 59.31221 56.92703 24.91704 51.13029 53.98364 45.94351 51.52842 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 1.308208 1.903707 2.384615 2.562085 1.637169 2.925649 3.406612 2.592534 2.099428 100 1.815228 2.511737 3.155147 1.662474 2.951641 3.068907 2.669376 2.269009 2.209201 1.410569 2.084569 3.20361 2.69942 2.430813 1.749714 3.445067 2.698622 1.887014 2.593495 2.70743 1.711041 2.39408 1.450414 1.979777 2.179837 3.290047 5.03386 95.86623 2.736079 3.535549 3.629897 1.608567 1.620808 1.496489 3.069303 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 22.36009 15.11992 13.20096 13.58075 100 24.75832 71.60085 14.81947 12.59403 23.62544 15.99645 9.916665 12.38238 16.01083 13.00291 28.60212 22.13052 17.11672 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 29.44119 47.28264 32.96115 26.23833 32.89899 35.92102 27.70763 3.83799 28.67908 0.9175962 43.72371 74.21773 3.692673 23.9212 100 31.67276 23.67878 36.01823 64.0273 23.99701 2.725644 43.6469 31.0864 26.30603 50.30252 83.82401 27.87622 40.08036 34.75446 23.83508 24.88963 40.72643 30.81851 32.27816 20.67005 25.87287 20.676 62.7434 39.23557 32.35356 22.55794 29.37396 23.42002 80.25101 26.43809 1.310527 67.26945 97.84805 22.64565 25.88064 37.75105 29.82022 28.86286 62.72232 39.31808 646c4f88-19a9-4b1e-a1a3-abdbf42e4e0e D164543 A164017 101 True False False 1 39.74026 46.49912 31.15813 20.05861 42.13481 34.98827 47.94011 26.91572 21.99559 12.61481 32.53717 84.33727 31.00276 35.26846 16.56179 7.930666 38.51509 1.285891 45.22277 46.06974 47.30128 100 13.47134 30.5917 16.53701 32.06633 29.34574 52.86871 18.02597 31.9984 21.70229 40.96589 38.14111 32.26416 11.90143 11.04058 19.25262 38.08371 21.13971 51.49304 11.12668 39.24089 6.070477 35.97651 35.00165 41.83704 55.79588 20.87114 9.341652 20.51446 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 51.05029 100 33.18918 35.04195 38.32091 32.05598 39.8103 15.46623 32.39267 22.65239 36.11688 36.12112 19.06559 34.23903 32.27737 37.69804 35.39467 31.62416 36.4313 24.91161 67.49614 65.97536 39.21845 84.84325 30.60784 40.63321 31.2693 53.35859 41.13816 40.85765 32.71093 73.05045 35.87823 53.81469 34.2462 47.15102 31.16308 36.26817 35.3075 32.34993 34.47676 29.60232 38.72986 45.18312 20.88762 38.11906 32.51209 32.17295 63.0188 29.16814 30.28233 30.08354 43.40005 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 16.62329 25.70431 15.4861 18.46675 24.94445 18.63775 20.78722 0.9224843 18.07383 1.586867 33.29956 13.80505 2.058718 20.11479 87.82563 19.46001 21.62381 19.74737 13.90423 24.0505 2.234388 16.91478 22.47534 22.8071 29.84857 13.0407 23.41633 20.26995 18.80896 24.89864 26.59163 20.56136 20.974 20.38887 16.90225 16.49474 19.14667 11.20289 15.11876 17.50718 19.42551 18.25359 19.6203 13.06696 24.52019 2.300551 18.07851 32.72063 19.19968 23.63337 100 19.98161 17.64251 9.18425 25.25105 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 5.237967 6.764904 4.015155 4.087196 4.437891 3.664647 4.08864 0.8186845 3.900273 4.193838 4.37107 1.102502 3.762818 100 4.102565 4.390193 4.343597 2.047989 4.547338 2.34897 4.302623 3.717214 4.478261 5.06369 4.334345 4.985641 4.680579 3.247051 4.462937 4.366762 4.208484 4.348302 4.750408 4.382039 3.621074 4.939024 3.861348 3.144085 4.146863 3.750639 3.698672 3.010824 4.303863 4.676424 0.6105661 2.76634 23.59802 4.128296 4.042468 5.569925 2.748054 3.594944 3.12284 3.852792 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 7.690637 11.63445 3.947929 9.693979 11.02057 6.693518 4.234161 3.540913 7.763285 4.868092 4.933804 11.24086 4.446805 9.623949 100 9.072053 4.400382 10.68291 11.88058 3.337084 4.963014 8.535229 8.888589 9.66685 7.896782 11.02716 10.59713 10.56143 8.152172 10.22403 6.770298 10.38486 8.931869 10.91647 8.999771 7.343173 5.018598 5.343595 6.436978 10.3602 9.554557 10.78882 9.116755 9.033534 9.493287 3.662106 10.35217 75.02939 3.340814 3.824671 6.007418 9.850676 10.44512 8.526233 6.957939 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 2.169154 2.04721 1.881246 2.121382 2.296463 2.048605 1.673931 3.00172 2.174685 3.200229 2.273764 1.902102 3.735659 2.05231 100 2.088422 1.680838 1.982653 2.293038 1.444505 2.981888 2.137563 2.127701 2.200022 3.75527 1.989901 2.292125 1.940342 1.988785 2.178092 1.996728 2.130667 2.216558 2.15424 2.013264 2.069448 2.008464 1.732374 2.28993 1.971673 2.222077 2.037067 2.569546 1.995438 1.98229 2.961793 2.216785 96.46564 1.343632 1.516711 2.386897 2.190529 1.936538 2.090553 1.889945 011c13a9-2e87-47ba-8bfc-b4b403574ae9 D141181 A141013 101 True False False 1 16.89481 29.67229 38.07526 20.8604 28.41346 34.94045 30.55991 22.75897 43.8996 39.82956 31.06937 30.87733 24.99476 33.84955 40.78241 33.76469 26.08592 29.72938 23.41343 100 40.98479 48.91707 37.77899 21.46381 24.25615 38.49837 42.65662 24.95488 30.22302 21.64814 29.93482 22.3773 38.16212 41.45839 24.66109 24.00733 29.15931 30.26871 34.24244 30.99694 36.00054 25.94495 28.95155 16.40975 31.69887 34.38997 30.46719 34.74867 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 3.240146 2.286995 3.842974 3.911873 3.507062 2.70962 1.597978 2.866112 2.464334 2.914808 4.298379 2.447774 3.953875 100 3.394178 3.384017 3.800679 4.182668 3.108459 3.426117 3.134516 2.863198 3.803863 3.409143 3.976112 4.207204 4.25342 3.016067 3.443281 3.660846 3.601218 3.407917 4.302269 3.316108 3.418248 3.289255 3.323005 2.374886 3.661882 3.7507 3.565314 3.454512 3.306164 3.785505 2.336893 3.534107 53.62829 2.833661 3.500546 2.973984 3.662619 3.76387 2.967834 3.46555 3dd5cd2f-352d-4acf-accc-b5b6d7bac5c9 NA A143002 101 True False False 1 1.694585 1.730953 1.937717 1.561485 2.029006 2.144325 2.014694 2.713757 1.810784 2.142501 2.170121 1.051827 3.485375 1.608288 93.7259 1.629118 2.026511 1.463146 1.062031 1.895724 2.72667 1.681853 1.773624 1.837653 3.388078 1.124233 1.531825 1.510364 1.723351 1.827857 2.076033 1.651535 1.601823 1.538221 1.852778 1.828401 1.693271 2.166152 1.809395 1.484277 1.678753 1.638026 2.31763 1.030318 1.701092 2.782234 1.507936 100 1.81466 2.016147 1.980169 1.825272 1.762391 1.11124 1.979616 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 95.86777 95.70957 96.18574 94.92635 100 96.66666 95.2381 95.5519 96.34551 95.5519 93.85114 93.54839 95.5519 95.86777 98.47198 96.34551 94.77124 95.70957 94.30894 95.5519 95.86777 95.70957 97.47899 94.46254 95.2381 96.98997 94.61664 97.47899 96.18574 95.39474 97.15243 94.77124 98.47198 94.46254 94.15585 96.02649 95.5519 94.46254 94.30894 95.08197 94.92635 95.5519 95.86777 94.61664 95.5519 97.6431 94.00324 95.70957 94.77124 95.5519 94.61664 96.66666 94.15585 1ee4abba-feaa-4032-b9d3-b960ce150775 NA A211007 101 True False False 1 55.64063 100 54.01406 47.32176 59.35964 54.2526 66.32629 60.27057 20.30326 49.65065 47.47752 55.72795 63.49783 53.00077 53.96785 82.6237 57.34714 67.46527 77.21368 63.12173 55.44485 67.10344 45.05352 60.86187 60.68801 65.59562 50.75047 74.50759 62.63757 56.21764 56.91356 51.28901 53.43596 53.9594 60.75385 54.36229 48.37337 62.7219 51.66954 63.12878 46.51304 53.4431 55.79697 30.42363 49.03282 50.35534 52.50461 52.26392 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 62.62988 100 48.53695 15.64508 20.71273 14.77191 29.62739 19.5825 14.04609 13.96181 19.02317 12.50214 21.11432 12.10965 22.80925 98.60793 25.62862 31.0979 32.46855 13.44135 24.23359 9.347909 25.64251 19.7357 28.53424 34.99857 15.87518 50.85942 13.32987 82.00881 12.78535 21.05855 20.19159 15.71335 18.04302 16.72432 22.84304 11.85274 25.69388 17.91536 37.90445 13.16324 10.89579 21.45149 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 48.52588 94.74912 55.16205 58.54129 74.36681 67.59185 67.29759 58.99479 67.80907 42.87147 58.02538 57.41833 58.52211 59.97297 46.98974 83.44097 53.67402 33.4928 71.08061 100 49.61009 63.24474 57.25895 19.42824 66.22315 81.31329 62.35238 20.29589 62.20847 60.84724 62.61662 59.69406 58.16067 69.11191 60.10424 59.41762 57.00789 67.16814 41.67 66.8431 43.2514 68.73904 72.86726 55.49581 56.62254 60.47595 37.42074 62.25824 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 55.59449 100 77.35883 61.47811 80.96922 75.08581 78.47114 76.8915 75.85014 79.35377 79.26752 55.16702 67.2365 79.92764 90.10315 87.87913 61.15963 83.85585 83.29094 64.10105 77.9379 93.61681 82.30948 68.16262 63.01586 79.4092 80.57036 68.25748 83.04729 44.54518 66.16629 42.76147 76.41551 85.97132 67.76109 67.76662 58.09985 78.20154 93.92642 85.96201 68.73437 60.53955 99.21802 67.67884 68.38287 64.66233 78.44408 57.83324 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 6.018432 10.1668 76.2661 8.917264 10.11389 23.93388 35.22562 7.228254 14.48755 2.323256 27.5426 7.512016 52.40295 6.325447 2.876026 93.74541 7.184515 2.285186 8.288475 26.40936 4.761889 4.173927 14.19887 15.55189 16.74985 27.53713 9.386352 5.208469 3.052227 6.424058 22.73992 11.19857 39.9971 7.34156 3.267778 15.79209 9.420964 12.10274 1.151812 7.232549 11.42437 100 68.63715 6.569495 5.21701 15.42887 1.583567 14.94296 e40a7be6-0812-442f-8301-c01f870ca40d D228685 A228014 101 True False False 1 33.2105 57.82991 34.70648 36.35017 47.63385 44.99194 49.28314 42.66791 1.20059 44.54588 37.02274 42.75003 84.70358 39.46134 43.38085 36.44538 32.78814 53.70143 0.3650392 40.47978 48.92162 49.27722 100 32.63683 48.08292 37.89758 49.04105 39.28872 49.97695 42.23032 45.02037 45.33538 24.70962 43.88417 30.60148 33.78377 42.90868 37.09303 43.16229 42.99824 42.83161 33.31867 50.34672 0.564596 27.33515 40.61993 42.92568 32.34064 45.305 41.18821 35.45385 40.10163 f4b16d3f-4b7f-4011-8d1b-c0e7f15c6846 NA197007 A197007 101 True False False 1 53.50506 100 67.01489 28.1214 42.27758 28.38826 33.68388 40.28393 22.15532 17.03802 46.03251 31.48417 38.56561 27.23991 23.33521 48.76201 62.22817 52.09148 48.05905 21.85278 22.08496 49.60149 28.74051 47.19341 43.80946 44.7512 28.14629 59.19888 32.1313 41.2272 30.08547 53.29481 22.7388 32.19759 28.85826 38.71494 27.79832 38.4577 27.24925 36.66622 18.91922 32.81968 41.027 64.93549 38.40624 28.56189 16.22094 26.32685 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 77.44009 40.36248 4.619447 6.662354 7.586491 20.28962 15.17657 58.8351 2.542581 8.531708 10.0541 12.82836 2.648815 3.3531 1.848028 65.77799 4.385562 5.162674 3.578915 3.26123 23.05924 3.817611 28.71716 3.547758 20.10264 4.120275 24.99457 4.916413 61.82834 5.0665 72.18681 3.116173 3.16207 4.442629 23.64571 6.45961 16.66632 2.780396 3.864499 1.669862 5.828264 4.95284 100 7.941409 4.96661 3.159346 8.934686 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 24.41226 48.5622 23.17194 40.07777 48.93629 46.68291 57.02473 48.40831 49.7391 36.62296 39.08118 0.4255247 45.34344 56.3693 47.06643 32.95472 58.17055 22.29658 54.23163 60.1856 100 33.62999 55.35716 39.02405 46.00476 62.61588 57.72734 42.95934 62.74666 48.01808 30.52273 42.82447 21.62223 32.8286 42.23034 48.51733 51.31303 47.10295 52.52444 34.11468 57.16264 31.90797 5.225962 43.29601 42.51583 26.17454 44.38548 40.85781 28.96982 53.68011 e56961f8-8f0e-4571-a4b0-c844c67dad2c Alanine, 2,3,3,3-d4- [+CO2] (2TMS) A142001 21104 C10H19(2H)4NO4Si2 False False False 1 12.52809 10.49079 28.60298 45.53139 8.083856 65.24076 21.17273 89.55016 15.60746 31.95147 11.46833 18.21385 45.03061 9.927811 15.21786 14.013 15.15146 34.38955 19.44529 9.272655 11.25597 14.75542 28.80514 52.54003 8.934397 22.57236 13.32007 33.33226 29.1642 7.630527 6.56143 45.29885 28.75176 18.76618 29.43597 29.41109 18.82008 10.99744 20.56097 15.64162 8.565575 100 25.08798 15.94058 12.75644 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 40.19933 63.23926 64.48134 31.68752 57.66013 82.66767 50.48568 1.553846 60.38832 14.47507 28.92026 57.70259 68.57048 45.82712 59.71124 51.13057 75.41503 46.69251 4.142859 61.9618 62.18492 49.18781 97.74587 55.46159 63.19519 50.17693 100 40.65782 50.44026 55.97985 65.38605 39.47901 44.31865 52.52275 21.96017 58.96968 61.52404 44.55589 61.70661 62.36508 61.98985 39.53842 42.10571 11.68041 37.6716 40.06424 49.35831 11.98908 86.97818 76.93815 62.77032 34.17561 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 38.18059 50.14104 30.37183 24.12466 36.16365 32.7445 42.83073 45.62954 0.3494923 20.19209 10.76998 33.94248 30.2428 44.37148 23.59911 9.805247 52.93455 28.85095 51.28625 56.00995 100 10.33029 53.46722 17.15297 32.478 44.75008 54.82132 20.8891 51.13795 27.5089 33.73529 25.45601 32.72812 9.202261 24.34863 26.26368 41.47336 23.25714 51.52927 9.359768 48.57874 9.496104 18.32619 28.72337 33.18285 36.0533 36.44473 18.39955 7.746563 29.46872 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 6.818198 10.04886 6.019213 8.165084 9.655244 8.778336 7.384847 2.924707 6.588449 3.794042 5.578703 8.999152 3.33025 9.009718 8.123024 9.781631 9.248275 9.069643 9.002444 4.352314 7.58032 7.397859 8.374181 7.007312 8.674307 9.726232 9.351244 7.236392 8.383876 8.880733 8.36988 7.653957 8.864421 7.427445 8.188341 6.693007 7.998174 5.760954 8.538415 8.138118 9.218819 8.448763 7.2943 8.798097 3.664865 8.896846 100 8.34822 9.399583 5.13475 9.100218 9.307443 6.804934 8.621317 202e4ec3-8441-447c-9298-cec00ed974f5 D230150 A230012 101 True False False 1 30.97826 62.43745 35.67996 38.47087 49.72829 43.13421 52.72057 32.47721 45.87613 38.68886 44.70893 43.65925 42.62722 44.15067 29.2351 55.80133 34.77812 49.18163 51.95849 100 29.71624 50.84907 41.24223 46.98717 44.55312 53.60598 42.3405 51.15337 46.41452 26.74017 43.16235 25.58813 32.22689 45.6836 42.47779 43.96655 44.07122 45.76899 35.39339 55.07308 30.97703 42.67299 45.24257 34.05618 44.40427 38.27774 33.55996 44.53415 0f3d1985-dba7-4525-92f5-cef822a2a08f NA114002 (classified unknown) A114002 101 True False False 1 0.159928 0.03909302 2.726234 0.2776521 0.5727152 3.962675 1.838294 2.546462 0.128622 2.207093 8.854013 1.283254 2.397024 2.272737 65.16526 1.676256 3.739001 0.8442703 0.6184039 3.21343 0.9755315 0.05378037 0.04945433 0.3766687 0.3713674 0.5970949 0.04728899 0.9152493 0.4348813 0.3329851 4.315224 0.5709021 0.05088014 0.9460906 0.8992046 2.582808 3.86317 0.6012651 1.95301 0.5313165 0.1702033 0.6574293 0.8870539 0.9023494 0.1453935 4.76188 1.954077 100 2.419993 4.426053 0.6517704 1.236851 1.015241 0.4283539 3.545873 12d39077-7a6c-4ba8-9ebb-cfff87cd9770 NA211001 A211001 101 True False False 1 47.83999 100 50.83412 30.80293 36.54575 37.92953 39.49001 39.06336 22.54356 34.87931 38.50905 33.29943 38.52631 35.10729 34.94588 41.84802 60.96962 40.19687 44.29608 45.89153 33.29288 41.86212 32.61514 40.20849 37.42805 40.49564 33.63834 43.688 35.20261 43.87554 32.31996 46.76595 32.69433 31.7047 34.08487 35.56152 33.05483 36.8297 36.36154 40.51636 30.92848 34.68359 38.2246 26.92637 35.82705 34.15683 30.33333 34.44617 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 20.37005 31.63217 10.1692 55.99488 35.84067 52.87552 44.64281 42.18264 46.70312 39.33944 31.11791 33.51326 55.54603 41.47021 82.23414 53.08311 15.9809 52.18684 42.45213 84.63203 35.55236 30.56744 38.90171 46.48189 40.32209 39.94011 46.35726 52.53764 55.7369 24.25352 69.84133 20.40622 40.79409 100 58.73184 40.86877 46.06062 53.63778 52.69447 34.91168 21.27449 41.32502 28.86646 28.19779 38.79692 50.31074 81.14222 23.55491 c9e19ff4-22bc-486a-ae85-d15a84be75f3 NA A140003 101 True False False 1 52.48112 100 46.51512 17.47316 26.08159 16.38098 20.27588 20.52608 15.89945 12.98468 23.38481 12.41739 20.21515 18.09715 12.56424 21.7802 39.4123 27.97276 22.37191 36.34324 14.2858 24.73536 16.75361 28.62936 18.23582 18.56908 17.00416 22.81092 13.71424 24.79469 14.69524 42.36388 12.70239 19.06283 11.27008 15.46564 14.37444 20.20769 12.63293 19.78754 12.20712 18.42189 28.19632 73.66928 19.05794 15.70431 11.20161 13.25492 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 0.967227 1.690939 0.4174433 1.37405 1.825254 0.6896095 1.183998 2.71064 0.6543263 0.7197603 1.819716 2.00447 3.704101 0.8840417 100 1.1744 0.8356621 2.036607 1.009977 1.062962 3.108694 0.639147 0.5838422 1.772473 0.7088658 1.280755 1.234368 1.447006 0.49839 1.942877 1.473248 1.128581 0.8713908 2.404243 1.514022 0.7224953 1.185201 0.8351694 0.6151795 1.833645 0.8981894 0.9405522 0.5835619 1.789029 1.919032 0.7049221 2.568652 80.15794 1.022319 1.090027 2.031667 0.6093449 0.7924263 0.7640578 1.752766 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 60.13421 46.9352 32.05782 37.08011 50.48272 59.11628 30.43211 82.73544 58.94273 57.78629 90.18066 82.14585 37.51328 100 94.4884 23.72647 77.96117 31.71188 31.27987 81.35848 47.93663 41.94853 62.02402 37.94949 53.30243 27.23686 76.69754 55.38366 29.15838 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 0.2792826 0.1108623 0.3955649 0.118199 0.1003586 0.1237049 0.03445407 0.1120078 0.09358464 0.1078549 0.1834168 0.03858235 0.2936188 12.56299 0.3100469 0.3701468 0.1581632 0.08784544 0.2466094 0.3741146 0.1756112 0.1293843 0.1658632 0.1267845 0.284117 0.3720232 0.3617606 0.07288265 0.07742831 0.08338629 0.267732 0.237645 0.2487702 0.1045527 0.1532551 0.4323536 0.1772965 0.07273103 0.1201041 0.2304435 0.2030545 0.09055153 0.1121706 0.2272539 0.07685422 0.06068392 100 0.235359 0.1783179 0.3283157 0.06649432 0.1426769 0.1076593 0.08826931 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 7.012741 11.0653 5.327184 18.4341 18.24989 24.52697 19.39697 0.5957046 17.88109 21.19307 22.74611 0.4805002 17.02494 100 21.41651 21.22212 20.99906 23.40669 19.00667 2.084639 6.791551 17.1666 19.2863 23.17741 25.83407 18.33921 21.42564 13.43531 22.26828 19.12757 21.09553 19.06277 24.61615 8.333458 20.51977 7.724324 26.08568 21.96027 21.3982 18.00042 20.25114 17.79538 25.9943 20.87417 26.57842 20.82574 15.16242 18.57725 7.448746 19.46376 22.28684 23.27831 21.93971 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 13.27436 23.44988 10.71792 6.026559 7.883821 7.072785 7.343095 2.036172 7.152209 2.192017 6.951358 5.243052 3.077348 7.00302 100 6.27703 7.22607 6.007033 4.687294 7.080516 3.68931 16.23531 6.295812 7.562229 18.50727 5.724934 7.479853 5.811874 6.848594 6.940847 7.773657 6.218076 6.9364 6.346492 9.521072 6.731582 13.35894 5.892235 5.851615 5.893163 6.338243 5.331554 7.107111 5.500172 7.587096 3.491665 4.560977 16.68488 7.179212 6.963259 13.3288 6.456975 5.647295 5.252896 6.083291 19b5ec6a-0881-47a0-8f72-d76dd8efd861 D155405 A155014 101 True False False 1 31.31984 54.76506 34.30641 22.43139 33.28543 22.56018 31.82151 2.110249 27.13773 22.84586 19.98053 2.10359 29.0382 100 24.7407 26.25068 21.06742 13.3241 27.7744 1.192987 51.57519 29.0658 35.6256 55.73733 21.05863 31.73219 20.98772 28.10655 26.68015 34.51025 21.19787 31.12937 23.93756 28.22083 23.00561 27.55285 18.23669 15.50299 19.18948 27.05058 18.83335 28.2451 18.29357 30.33191 15.84678 87.5972 26.49276 29.76518 32.1595 26.3165 19.84063 14.85414 21.23665 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 29.71219 60.52666 27.54014 10.91201 12.52901 15.02995 11.34475 0.304201 16.48824 8.585546 18.20249 0.922721 12.60247 9.039015 17.34731 16.48895 18.00167 15.57241 0.4304535 100 58.09606 14.3435 20.98256 23.8067 14.20117 13.04946 23.72727 12.99128 14.67304 16.94819 51.92731 9.357166 26.9016 12.44702 24.93991 27.40553 12.90082 13.47205 15.45373 12.32056 13.51223 22.37945 15.07205 0.6557189 17.98052 13.42721 16.88476 10.1587 31.92419 13.62276 16.17283 20.2161 16.39239 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 58.66634 55.9688 60.02665 51.63055 67.44681 59.55887 59.40354 2.928668 58.9673 80.10052 75.64552 4.669073 56.41657 64.92784 52.75293 58.8899 60.69584 90.76901 57.26868 3.212903 58.00174 57.60014 63.46771 100 77.54504 58.99083 65.11327 54.73055 63.69715 61.75648 60.14792 57.16556 62.9928 57.29751 56.20163 57.00126 79.09518 66.75126 60.42242 58.50964 57.02847 69.73123 82.62133 57.7368 88.71111 90.25755 51.96882 59.41467 67.90903 62.21049 61.07378 74.67151 64.41798 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 27.24992 39.11466 84.1022 35.12849 60.21202 57.02397 32.24759 34.6472 83.37009 83.97269 44.71385 45.01682 28.4488 54.24772 96.99026 29.84803 62.45991 25.54257 28.36883 49.46469 100 39.35946 61.66263 53.778 28.31884 39.94967 59.40807 35.16958 48.64337 24.23747 37.28199 14.14942 81.9799 52.29668 35.49344 32.19506 41.84369 27.25533 90.78104 32.48226 68.15987 56.87601 26.10324 37.0759 54.18071 42.24523 58.17972 71.68616 39.44779 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 1.44196 1.781303 0.7644548 2.027516 1.195396 0.6520343 1.256925 0.9708237 0.7802472 0.7047562 1.057737 1.539316 1.409708 1.463519 100 1.821141 2.120373 1.393829 0.5676965 1.818757 3.254315 0.9504297 0.7710936 1.403825 0.7987726 1.541327 1.880276 1.893942 0.4981983 1.090999 0.7877246 1.603109 1.301293 2.043713 1.041625 1.026537 2.024242 1.026983 0.5409344 1.129761 1.291391 1.15682 0.5943665 1.068053 1.885236 0.5705935 1.044109 21.70133 1.926107 1.460247 2.385519 0.4925218 0.8652701 0.6110831 0.958038 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 1.771458 1.655966 0.9357063 2.182347 1.113742 1.057082 1.19349 0.8697449 1.07393 1.577738 1.010329 1.461462 1.380543 1.65865 100 1.792984 1.920819 1.327792 1.051197 1.666022 2.820591 1.301969 1.289651 1.303811 1.645611 1.754487 1.971651 2.07511 0.9494175 0.9176868 0.7636487 1.730741 1.790775 1.808216 1.007469 1.334883 2.164868 1.267055 1.05123 1.173212 1.653379 1.592613 1.09375 1.206174 1.506669 1.481706 0.6485124 27.05833 1.628987 1.268927 2.13279 0.9109769 1.272997 1.08537 0.8543568 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 2.337201 1.124204 2.109865 2.448407 1.594851 2.339904 2.600265 1.490159 3.062692 2.421685 2.041434 3.791318 1.750579 100 2.547442 1.862559 2.319806 2.529115 4.227657 1.646688 1.814944 5.413079 2.090936 1.697208 3.331117 2.190942 1.633263 2.398345 2.20063 2.13578 1.763119 2.479159 1.363507 2.702514 3.074152 1.760624 2.238916 1.578472 3.115673 2.333575 1.475147 6.377483 2.093988 2.329087 2.591637 1.53162 2.447016 1.57351 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 2.593542 2.44537 10.42155 1.421557 5.364247 5.273657 11.57001 1.626659 3.031057 1.720797 100 1.750805 7.406378 1.472961 1.283736 6.645171 1.991091 7.988723 1.403419 1.259527 1.9049 1.455611 2.468377 1.772194 3.632751 6.023073 5.735298 1.372364 1.406136 1.610558 5.678261 7.505471 2.120186 1.292065 1.36241 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 2.621874 0.7001614 2.560698 2.954756 0.6487456 0.2788526 3.585902 2.023369 2.162933 2.224255 3.453776 4.008716 1.974004 87.09412 2.059658 0.6062926 3.013574 4.309594 1.275514 2.254021 2.561028 2.005054 2.871515 3.700188 3.816239 2.774443 3.26671 2.157045 2.474587 1.718572 3.006377 2.507361 3.212025 2.131761 1.393138 1.82288 1.438322 2.417478 2.926061 2.544155 2.754 2.590775 3.898492 2.560133 2.240771 3.06552 100 0.7995854 0.8142818 2.696197 2.293635 2.068164 3.748377 1.62509 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 3.626762 5.520044 3.457144 1.352957 1.711825 2.305659 1.493886 1.927122 2.371003 2.117004 1.856135 1.2445 2.063906 1.87839 46.4548 1.752446 1.750302 1.24063 2.27858 1.17107 1.08041 4.681205 1.89483 1.379692 3.947737 2.021834 1.696152 1.452795 2.036965 1.913087 1.885042 2.048714 1.892633 1.302377 2.214266 2.287951 3.116693 2.195015 2.675476 1.375364 1.978169 1.995584 3.150843 1.395233 1.116679 2.708437 1.664227 100 1.255513 1.155463 2.587439 2.716207 2.051942 2.62177 1.590243 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 2.329238 2.28691 2.402332 2.491534 2.07929 2.45472 1.513452 3.139903 2.41935 3.981219 2.612581 2.265513 3.259973 2.270482 100 2.224524 2.53638 2.057086 3.585695 1.878005 2.471217 2.149325 2.652268 2.113944 4.006025 2.66335 2.565922 2.448815 2.428527 2.48857 2.003004 2.545609 2.465092 2.254067 2.091607 2.562292 2.28581 2.840102 2.723588 1.92062 2.379242 2.448159 3.071295 2.452285 2.157381 3.020873 2.993099 85.7739 1.882812 1.73925 2.411032 2.438909 2.309427 2.839425 1.925246 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 3.925868 3.752767 4.375675 3.121003 4.550675 4.352675 4.046911 2.975696 4.717712 4.928598 3.297234 2.892858 3.328078 3.496557 100 3.890991 3.891439 3.960754 4.214375 3.423828 2.809575 4.601293 3.804997 3.963949 5.793672 3.709425 3.939457 8.90429 3.966796 4.197492 4.635229 3.43864 3.157782 4.57468 4.254977 4.246537 4.174747 3.46447 3.072086 3.39538 4.386274 4.174445 4.673463 3.649237 4.285151 4.762724 4.389273 94.60986 4.395049 3.63484 2.624075 5.165213 3.834149 3.37363 3.887606 4ecce1ef-4ac5-444e-8499-e543f3f8a305 NA A147001 101 True False False 1 1.773755 1.728471 1.824735 1.833324 1.938788 2.09451 1.956906 2.630248 1.795081 2.47983 2.181791 1.385151 3.376015 1.838274 100 1.824971 2.059805 1.698328 1.192331 1.993741 2.719919 1.747536 1.696555 1.953465 3.236207 1.393134 1.876166 1.660638 1.784738 1.815228 1.98251 1.873818 1.713149 1.896783 1.731666 1.884707 1.993649 1.970636 2.01963 1.631083 1.878088 1.760497 2.273493 1.190202 1.702861 2.879317 1.64513 94.96236 1.782726 1.906095 2.117052 1.784191 1.763409 1.234175 1.859588 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 1.690755 1.874113 1.495319 1.986393 2.142932 1.773504 1.670414 3.043542 1.805897 2.99495 2.114419 2.198552 3.841766 1.46726 100 1.762313 1.673532 2.061828 2.540237 1.577886 2.670238 1.666465 1.649213 1.945685 3.375804 2.28188 1.692758 1.89923 1.64543 2.127639 1.744214 2.008147 1.772241 2.382232 1.801509 1.796137 1.638694 2.209723 2.284891 2.059448 1.800653 2.050107 2.135515 2.239179 1.940862 2.632427 2.39882 89.12015 1.584103 1.627893 1.935291 1.843294 1.817074 2.542532 1.918898 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 34.67525 72.6405 39.33055 21.54595 34.48552 27.64036 25.03386 26.60979 25.98575 38.94326 28.44544 24.33256 28.47018 31.22568 30.20502 30.99382 100 40.40932 28.86011 42.61955 36.32057 28.15241 27.36398 30.5693 30.17263 28.89551 32.44249 32.67128 24.45277 38.22148 24.72395 36.8087 31.3486 28.35359 27.62277 26.14073 22.49958 27.9253 38.2936 29.07523 31.55398 25.36148 26.87152 28.90108 26.52056 29.31212 25.361 30.8997 58fd387c-81a4-43a3-807d-e631aa2db468 NA180004 A180004 101 True False False 1 65.77151 32.42315 65.25112 38.36452 60.53381 51.21904 52.73826 78.10774 48.88234 17.62864 63.46829 52.18724 47.72972 35.77999 30.91021 32.99944 64.95064 60.14614 60.32083 100 21.85988 40.45377 37.6489 91.04994 63.87386 43.73428 54.82761 89.19343 38.65109 67.11217 60.54954 57.62672 31.3692 67.64896 40.55563 51.71401 41.17395 68.30159 31.16672 48.31571 35.25874 28.24328 42.16739 17.66606 62.34948 42.6219 41.19689 47.22642 5b46dd57-1d7a-4dcc-8c71-e769d018aa44 D278931 A278013 101 True False False 1 2.829048 1.820005 3.02799 2.630575 2.701183 3.236869 2.300841 2.21667 2.937036 5.494186 3.096046 2.235318 2.88923 2.644181 100 2.695172 2.802138 2.302209 3.870286 1.964098 2.663806 2.829968 2.941915 2.500252 5.251968 2.688676 2.709317 2.67267 2.88713 2.547747 2.435875 2.956315 2.786275 2.529133 2.385581 2.908783 2.54283 3.030146 3.608718 2.407555 2.691417 2.932262 3.659528 2.634966 1.898595 5.587265 2.36395 77.26525 1.915793 2.192845 2.258653 3.310171 3.239518 3.23039 2.282592 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 22.44735 38.56716 17.01588 27.53583 28.02474 22.7147 20.24508 3.339854 25.61235 4.162269 23.89502 18.4522 2.520342 22.21348 54.73317 29.6141 16.16567 24.56173 23.70653 19.07641 1.408359 27.19439 31.43383 30.20686 48.10682 19.75175 33.06991 24.78187 23.99357 29.32436 26.60701 25.96625 30.71663 32.45385 17.12771 24.43075 18.66263 12.74548 26.16026 27.2625 28.41805 26.2136 24.60996 21.26966 34.31949 4.016128 19.84156 100 15.73432 16.3088 18.94228 26.10423 24.37712 21.11151 22.6382 b5ac5c95-8091-4b98-9719-ea0221b15a64 D171367 A171024 101 True False False 1 45.56292 100 38.76564 40.71575 39.57984 54.74278 41.59544 46.65941 40.86016 37.79287 42.08877 42.26453 49.62999 48.44754 48.15504 48.7419 47.48502 46.1941 44.71421 59.72672 44.00203 50.25132 45.76357 37.87722 51.23138 42.70129 51.17878 42.22666 47.39639 35.99679 47.04941 37.82111 46.27961 55.62758 47.35002 46.70152 41.42933 47.56852 45.31123 44.41636 38.85967 41.42617 44.79068 26.69028 50.77738 42.43818 39.48119 38.93407 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 1.43239 1.707783 0.7162197 2.142448 1.066976 0.7004277 1.11083 0.6515703 0.7353578 0.8870291 0.9229615 1.485704 0.9931231 1.536088 100 1.829775 2.016466 1.212063 0.5676128 1.749472 3.079446 1.051056 0.7193235 1.155371 0.7330844 1.623613 2.05083 1.971753 0.5182871 0.7810705 0.7644804 1.592867 1.464877 1.882029 0.8834161 1.012252 2.43788 1.052177 0.5082506 1.001598 1.285424 1.203993 0.5984848 0.9576311 1.681264 0.5625752 0.8281327 1.835174 1.43536 2.311583 0.4934255 0.8669897 0.630294 0.768226 c2e295ea-0050-4b71-9be8-eea870af3667 Alanine, 2,3,3,3-d4- (3TMS) A138002 21104 False False False 1 9.117896 12.09409 11.29139 11.03852 10.67616 12.21205 14.10616 21.86371 8.430454 14.21066 14.64701 23.13456 22.45029 10.08914 100 9.865671 10.52805 12.29335 27.96228 12.44075 16.80334 11.29831 7.212427 11.45704 17.14365 23.56197 8.586891 12.45669 9.340092 10.4204 11.46598 9.940166 7.822901 14.87881 10.61499 9.962197 10.67666 29.55365 10.25656 13.7062 10.33328 11.7095 11.67729 31.95625 9.975443 19.92558 31.6817 14.52469 12.33586 14.33907 8.980483 10.34409 27.63212 14.40653 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 34.17506 54.00449 86.36422 39.27354 71.46552 52.84642 48.04022 24.57292 78.1535 75.80969 54.25689 39.11699 50.5894 100 21.47532 52.5778 28.49392 29.1015 56.72581 72.68094 48.47586 46.80072 50.25844 58.8374 55.18655 61.27607 23.28507 53.88368 26.54234 36.07426 67.08346 53.19083 59.45426 42.92228 43.51593 28.89439 68.35812 36.34135 86.2387 29.83834 50.47733 52.7481 54.50438 52.61796 49.3715 63.06658 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 2.246901 2.001306 0.4383576 0.2077162 0.7024317 0.7081783 0.2030222 0.1020977 4.026066 0.6117619 0.8972287 0.181758 0.1857002 0.2048246 100 0.8023666 1.047719 0.4138194 0.6249781 0.2507156 0.3613324 2.263357 0.2281883 0.2013974 0.2353292 0.4939719 0.252218 0.3908971 2.144953 0.6057143 0.2657398 0.796309 0.4729977 1.800001 0.6977397 0.2904789 2.314795 0.3208072 0.3790371 0.2010832 0.688481 0.3588904 0.6323677 0.1802838 0.2810303 0.3665091 0.2442537 10.6094 0.6370279 0.3268467 0.7700592 0.9225404 1.047396 0.1583723 0.7158051 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 1.853169 1.594931 1.892681 2.142144 2.389807 2.103647 2.083904 3.203941 1.853441 3.968708 2.475446 2.281266 3.842989 1.858116 100 1.802677 2.046787 1.950683 2.644232 1.760936 3.515948 1.672171 1.767157 2.02424 3.336525 2.210745 1.869398 8.286708 1.889667 2.290102 2.146489 2.06974 1.875828 2.298606 1.855307 2.051136 1.906235 2.046459 2.342696 2.099563 1.870752 1.916433 2.454587 2.506972 1.791506 4.441348 3.074111 94.49488 1.799343 2.0359 2.228213 2.246053 1.818542 2.376312 2.391438 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 22.72211 13.498 9.297073 7.525973 5.25759 4.497763 7.735443 7.134707 6.789637 6.564309 7.758869 3.281318 8.643659 7.95535 3.412189 0.9903784 100 8.057858 10.72162 14.77176 6.984048 9.013829 9.226394 7.030325 8.492122 7.111887 9.122211 9.423071 9.308628 13.49923 7.414504 20.58852 3.466376 13.25398 8.204361 7.867814 7.687967 7.722707 7.082745 9.096256 0.6895056 7.680585 2.884353 3.095516 22.12859 7.022578 8.266107 8.434325 6.951688 f210498d-01e8-4be7-9d7f-f216095079e8 NA174001 A174001 101 True False False 1 50.43785 100 63.64532 31.37333 45.46582 37.65205 44.77446 49.9664 27.1675 27.17581 45.44555 36.37301 44.26905 32.04008 32.9351 62.3858 63.03476 72.62849 55.19151 43.73685 30.81349 70.68467 29.57442 48.53011 46.00515 61.09553 35.1734 64.12997 37.43882 47.69057 38.08643 46.82377 28.5023 30.89557 33.30252 45.51572 31.64684 46.99319 29.62737 51.50786 24.84981 37.9996 42.72176 50.49785 39.24656 31.05881 24.73804 31.6065 3fcdcc5c-e3f7-4a2a-b064-f4c0545bcee0 D226501 A226014 101 True False False 1 7.373398 11.28034 6.479685 6.619934 7.24158 7.284806 7.716727 10.15961 1.606438 7.313017 4.453591 6.920857 100 6.862262 9.853232 6.267223 5.727813 9.391383 7.905444 10.83206 9.066814 17.14452 4.856981 8.290271 5.958076 9.388066 8.171716 7.952235 7.470789 11.20326 8.142511 5.749728 7.575318 7.494636 4.864297 8.17074 6.579413 7.810194 6.638112 9.179039 5.007652 8.030659 4.497712 6.842898 7.311835 6.599991 7.194307 7.198125 5.285533 5.63896 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 57.02229 17.50012 30.69054 45.71506 9.493134 21.33402 10.96445 26.20772 27.16934 75.44281 14.04774 9.401862 90.58442 7.890496 18.53998 40.06661 18.13139 18.62117 15.79043 14.39187 33.78523 11.99739 12.54661 33.34954 18.95668 100 14.4121 10.02934 14.71825 18.18785 9.955021 16.84066 39.41666 95.80139 70.9008 17.88822 15.1886 11.67337 13.39647 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 2.354005 1.934092 2.020133 2.201715 2.209547 2.271991 1.830639 2.806678 2.170033 3.822827 2.30277 1.916115 3.505895 2.141739 100 2.206975 2.06239 2.003287 2.627736 1.746275 2.770107 2.239551 2.204928 2.05867 3.856989 2.139081 2.344921 2.191409 2.081431 2.054685 1.944696 2.300986 2.292495 2.265609 1.899349 2.237522 2.124562 2.054856 2.443503 1.896724 2.257881 2.203437 2.674299 1.967371 1.924267 3.665234 2.212916 91.76849 1.585084 1.76108 2.286302 2.292405 2.085696 2.249345 1.84186 52da2f72-199e-4cd2-b190-f9f74f93e5bd NA A216006 101 True False False 1 35.84155 74.26698 44.21727 37.75465 45.97441 40.73717 45.18985 41.40934 39.48373 33.417 39.35501 39.19711 46.27769 34.53481 29.78398 52.61243 46.00564 57.10823 49.2652 100 26.3829 52.0065 35.59992 49.57651 45.3258 51.61621 37.39107 58.03508 43.58816 30.03571 38.04967 37.26965 28.11635 39.26698 36.68313 41.99258 36.02737 43.15908 28.9513 46.5775 25.5506 35.14627 40.97238 37.62366 41.3119 35.42933 29.96113 37.49018 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 0.1477395 0.1054894 0.2871541 0.1427449 0.1794289 0.1906968 0.160151 2.882436 0.2658251 1.302283 0.8340824 0.2140985 2.961653 0.04143471 100 0.1446226 0.03542709 0.1365102 0.1649967 0.08579881 1.781324 0.1492416 0.1232345 0.1994339 1.260152 0.1330198 0.05487216 0.06078994 0.2293738 0.1886529 0.1826372 0.1035366 0.09766624 0.2940361 0.2132922 0.1070996 0.2460184 0.1646904 0.7521913 0.159673 0.08393737 0.1598026 0.1938261 0.6371505 0.1471574 1.507642 0.6209652 74.54536 0.1097006 0.07643957 0.8434191 0.09704158 0.04796441 0.7211495 0.2173679 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 1.018863 1.152812 1.133622 1.325706 1.65941 1.193256 1.373799 2.339018 1.092604 2.691467 1.927926 1.782075 3.227032 1.078109 100 1.095654 1.239345 1.609824 1.581891 1.336611 2.787864 0.8737262 1.048147 1.489756 1.897073 1.336918 1.092388 2.487508 1.093473 1.568118 1.4188 1.264923 1.072111 1.79757 1.34902 1.228715 1.130018 1.369788 1.483935 1.648792 1.095555 1.209463 1.284469 1.90634 1.267367 2.839131 2.215283 77.45436 1.33127 1.436619 1.563292 1.351399 1.142392 1.330834 1.610991 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 29.52491 39.70586 47.2038 22.69116 23.50072 34.88509 29.29583 51.18669 19.20843 17.96856 25.4555 24.70707 37.07322 20.41569 48.06193 25.97281 39.68135 37.81234 32.58605 100 19.42893 31.61974 16.94494 30.92578 19.22003 25.41649 28.97567 24.93861 18.09674 21.18312 26.28403 26.52115 24.2133 41.46698 18.87054 37.25136 30.48038 66.6012 19.61886 21.29302 4.643798 18.00477 17.42951 17.52468 49.76128 29.88265 40.25739 14.59501 313875a2-648f-49d9-bebe-fb3273538017 D282022 A282013 101 True False False 1 3.399084 2.656362 0.7366582 3.905552 0.6956434 1.052678 1.22986 1.212419 0.6662649 0.5758204 1.832615 2.752931 100 3.174371 3.870696 1.378774 0.3633128 2.458536 3.049767 1.916252 1.323814 1.469567 1.208551 2.906466 3.860918 3.738838 0.9863679 0.2562018 0.411001 2.942379 2.758409 2.283988 0.7109339 1.527492 4.539473 2.058874 0.6097057 0.9577769 2.501223 2.278249 0.4424385 0.8991675 2.004621 0.4071608 0.4375954 93.48239 2.479904 1.411012 3.074799 0.3216116 1.455996 0.8998369 0.2408203 c48e2479-ae80-43fd-8aeb-fc691d866f5b NA A199009 101 C22H54O6Si5 True False False 1 37.21145 70.80698 36.34038 24.13962 33.73294 28.48969 37.73972 41.76345 18.22858 10.89839 31.79397 25.02369 39.32738 20.08058 9.432039 54.8056 36.16412 55.31541 54.1942 100 9.722029 50.54845 16.51349 30.85683 38.21701 50.78204 20.178 46.32766 25.29283 34.94128 25.84131 34.25236 8.995448 21.64625 21.60493 37.19756 20.56493 41.5282 9.482542 41.34884 9.349311 25.92818 29.62247 36.67978 29.18217 16.80993 7.253854 25.31868 Analyte to Metabolite mapping info