TagList 6308if diego sanchez lotus C Amount [g(FW)] (keep empty) 0.0598 0.0608 0.0613 0.0603 0.0601 0.0601 0.0607 na 0.0604 0.0598 0.0608 0.0610 0.0601 0.0599 na 0.0596 0.0600 0.0601 0.0609 0.0594 0.0607 0.0601 0.0615 0.0595 0.0606 0.0603 0.0606 0.0607 0.0612 0.0614 0.0610 na 0.0586 0.0601 na 0.0600 0.0610 0.0608 0.0598 0.0612 0.0601 0.0594 na 0.0615 0.0599 0.0600 0.0618 0.0610 0.0610 0.0601 0.0607 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 date 3/28/2024 9:34:21 PM 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 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 BOTTLE (keep empty) 34 11 53 38 29 54 49 59 52 45 20 41 30 42 4 23 17 32 22 47 15 55 31 48 27 12 13 39 19 25 24 57 56 36 58 46 35 51 16 50 28 43 3 33 18 44 14 21 37 40 26 Chromatogram-Name 6320if_34 6320if_11 6320if_53 6320if_38 6320if_29 6320if_54 6320if_49 6320if_59 6320if_52 6320if_45 6320if_20 6320if_41 6320if_30 6320if_42 6320if_4 6320if_23 6320if_17 6320if_32 6320if_22 6320if_47 6320if_15 6320if_55 6320if_31 6320if_48 6320if_27 6320if_12 6320if_13 6320if_39 6320if_19 6320if_25 6320if_24 6320if_57 6320if_56 6320if_36 6320if_58 6320if_46 6320if_35 6320if_51 6320if_16 6320if_50 6320if_28 6320if_43 6320if_3 6320if_33 6320if_18 6320if_44 6320if_14 6320if_21 6320if_37 6320if_40 6320if_26 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 Comment meassurement na na wdh aus back up na na wdh aus back up na na na na na na na na na na na na na na na wdh aus back up na na na na na na na na na na wdh aus back up na na na change chemicals na na na na na na na 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 CONDITIONS (keep empty) 46 29 1 26 11 8 21 bl 7 42 34 44 6 18 13 bl 2 17 23 32 10 7 9 15 25 14 45 36 43 33 37 31 24 bl 5 22 12 bl 6 41 5 35 16 28 4 20 bl 1 39 30 27 2 3 19 40 38 Cultivation (greenhouse, fiel, phytothron.....) greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse na greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse na greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse na greenhouse greenhouse na greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse na greenhouse 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 Experiment 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 6320 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 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 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 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 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 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 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 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 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 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 Organ_Name shoot shoot shoot shoot shoot shoot shoot na shoot shoot shoot shoot shoot shoot na shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot na shoot shoot na shoot shoot shoot shoot shoot shoot shoot na shoot shoot shoot shoot shoot shoot shoot shoot RAWNAME 6320if_34 6320if_11 6320if_53 6320if_38 6320if_29 6320if_54 6320if_49 6320if_59 6320if_52 6320if_45 6320if_20 6320if_41 6320if_30 6320if_42 6320if_4 6320if_23 6320if_17 6320if_32 6320if_22 6320if_47 6320if_15 6320if_55 6320if_31 6320if_48 6320if_27 6320if_12 6320if_13 6320if_39 6320if_19 6320if_25 6320if_24 6320if_57 6320if_56 6320if_36 6320if_58 6320if_46 6320if_35 6320if_51 6320if_16 6320if_50 6320if_28 6320if_43 6320if_3 6320if_33 6320if_18 6320if_44 6320if_14 6320if_21 6320if_37 6320if_40 6320if_26 RAWNAME (keep empty) 6320if_34 6320if_11 6320if_53 6320if_38 6320if_29 6320if_54 6320if_49 6320if_59 6320if_52 6320if_45 6320if_20 6320if_41 6320if_30 6320if_42 6320if_4 6320if_23 6320if_17 6320if_32 6320if_22 6320if_47 6320if_15 6320if_55 6320if_31 6320if_48 6320if_27 6320if_12 6320if_13 6320if_39 6320if_19 6320if_25 6320if_24 6320if_57 6320if_56 6320if_36 6320if_58 6320if_46 6320if_35 6320if_51 6320if_16 6320if_50 6320if_28 6320if_43 6320if_3 6320if_33 6320if_18 6320if_44 6320if_14 6320if_21 6320if_37 6320if_40 6320if_26 Remark (to treatment, short description) Salt stress Salt stress Ctrol Salt stress Salt stress Salt stress Salt stress na Salt stress Salt stress Salt stress Ctrol Salt stress 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 na Salt stress Salt stress na Salt stress Ctrol Salt stress Salt stress Salt stress Ctrol Salt stress na Salt stress Salt stress Salt stress Ctrol Ctrol Salt stress Salt stress Salt stress ReplicaGroupId 6320if_34 6320if_11 6320if_53 6320if_38 6320if_29 6320if_54 6320if_49 6320if_59 6320if_52 6320if_45 6320if_20 6320if_41 6320if_30 6320if_42 6320if_4 6320if_23 6320if_17 6320if_32 6320if_22 6320if_47 6320if_15 6320if_55 6320if_31 6320if_48 6320if_27 6320if_12 6320if_13 6320if_39 6320if_19 6320if_25 6320if_24 6320if_57 6320if_56 6320if_36 6320if_58 6320if_46 6320if_35 6320if_51 6320if_16 6320if_50 6320if_28 6320if_43 6320if_3 6320if_33 6320if_18 6320if_44 6320if_14 6320if_21 6320if_37 6320if_40 6320if_26 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 Sample-Method 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 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 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 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 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 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 3 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 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 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 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 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 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 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 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 SAMPTEXT ai 75 mM NaCl ai 25 mM NaCl Ctrol 150 mM NaCl 50 mM NaCl 50 mM NaCl 100 mM NaCl blank ai 50 mM NaCl ai 25 mM NaCl ai 75 mM NaCl Ctrol 100 mM NaCl 50 mM NaCl blank 100 mM NaCl 150 mM NaCl ai 25 mM NaCl 50 mM NaCl Ctrol 50 mM NaCl 100 mM NaCl 150 mM NaCl 50 mM NaCl ai 75 mM NaCl ai 50 mM NaCl ai 75 mM NaCl ai 25 mM NaCl ai 50 mM NaCl ai 25 mM NaCl 150 mM NaCl blank 150 mM NaCl 50 mM NaCl blank ai 50 mM NaCl Ctrol ai 25 or ai75 mM NaCl ?? 100 mM NaCl 150 mM NaCl Ctrol 100 mM NaCl blank ai 50 mM NaCl ai 25 mM NaCl 150 mM NaCl Ctrol Ctrol 100 mM NaCl ai 50 mM NaCl ai 50 mM NaCl SAMPTEXT (short differentiation to other samples) ai 75 mM NaCl ai 25 mM NaCl Ctrol 150 mM NaCl 50 mM NaCl 50 mM NaCl 100 mM NaCl blank ai 50 mM NaCl ai 25 mM NaCl ai 75 mM NaCl Ctrol 100 mM NaCl 50 mM NaCl blank 100 mM NaCl 150 mM NaCl ai 25 mM NaCl 50 mM NaCl Ctrol 50 mM NaCl 100 mM NaCl 150 mM NaCl 50 mM NaCl ai 75 mM NaCl ai 50 mM NaCl ai 75 mM NaCl ai 25 mM NaCl ai 50 mM NaCl ai 25 mM NaCl 150 mM NaCl blank 150 mM NaCl 50 mM NaCl blank ai 50 mM NaCl Ctrol ai 25 or ai75 mM NaCl ?? 100 mM NaCl 150 mM NaCl Ctrol 100 mM NaCl blank ai 50 mM NaCl ai 25 mM NaCl 150 mM NaCl Ctrol Ctrol 100 mM NaCl ai 50 mM NaCl ai 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 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 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 na 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 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 Substrate (hydroponic, soil..) soil soil soil soil soil soil soil na soil soil soil soil soil soil na soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil na soil soil na soil soil soil soil soil soil soil na soil soil soil soil soil soil soil soil Tray-No 34 11 53 38 29 54 49 59 52 45 20 41 30 42 4 23 17 32 22 47 15 55 31 48 27 12 13 39 19 25 24 57 56 36 58 46 35 51 16 50 28 43 3 33 18 44 14 21 37 40 26 Treatment (light, fertilzer...) BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 na BD+N2 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 na BD+N2 BD+N2 na BD+N2 BD+N2 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 Vial-ID 46 29 1 26 11 8 21 bl 7 42 34 44 6 18 13 bl 2 17 23 32 10 7 9 15 25 14 45 36 43 33 37 31 24 bl 5 22 12 bl 6 41 5 35 16 28 4 20 bl 1 39 30 27 2 3 19 40 38 GMD Metabolite Id Metabolite name class MPIMP Metabolite Metabolite isotopomer Metabolite stereoisomer Metabolite formula InChI Metabolite CAS ChEBI KEGG MapMan 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 57.9235 74.31694 74.86339 73.77049 59.01639 40.98361 100 81.42077 61.20219 48.08743 71.03825 39.89071 74.31694 42.62295 44.80874 66.12022 36.06557 90.16393 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 31.38942 13.44672 70.52678 20.47579 40.26433 65.04766 17.24551 34.0089 9.903337 35.25413 19.86097 54.88776 80.45132 18.55646 35.1032 10.81239 25.08457 0.8291874 64.35304 14.27355 39.66076 68.86616 47.06128 19.6349 68.56207 14.54921 100 1.265602 31.68113 62.35141 9.494016 16.59179 61.11737 80.91886 13.35744 33.33362 83.04626 18.57785 40.40755 10.3381 12.63733 45.30832 55.77954 61.15272 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 56.98505 43.40599 52.91709 45.47411 68.47369 86.04514 26.18665 90.27264 51.44714 96.67171 94.41683 53.26624 48.66819 26.99888 61.63374 72.63509 45.60611 46.86491 37.86391 57.56623 65.79403 78.74515 53.22778 50.50772 52.48666 53.09582 52.54126 60.35862 46.47116 61.41102 25.66357 100 57.4127 75.29955 51.88342 36.40676 40.79441 67.2001 49.28713 42.34221 76.36498 28.69449 50.83374 47.2797 63.583 37.46126 40.21489 74.31128 57.88341 80.76862 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 16.38355 27.49489 67.15337 12.66536 11.75308 32.98317 9.72016 6.979223 35.97601 4.147507 90.48869 10.20767 15.39533 9.430422 15.49306 28.9293 17.51824 75.33298 12.61282 34.252 9.190246 12.88167 6.589413 6.198565 6.294594 30.31936 8.351319 31.10975 10.26609 0.08118758 14.5156 8.107684 0.05052122 7.95448 64.04956 29.68941 5.799698 9.1952 85.65099 13.02838 0.07071828 6.061753 27.82211 13.20226 74.48567 100 12.67401 7.208303 4.078872 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 66.7795 100 8.752418 46.47002 49.22631 14.31335 21.32495 6.092844 56.43134 18.76209 53.19149 27.61122 43.61702 34.91296 67.6499 65.71567 54.0619 51.06383 12.76596 5.89942 28.09478 27.32108 46.13153 11.5087 58.60735 29.98066 54.54546 7.059961 11.46035 43.47195 42.69826 59.28433 48.25919 26.6441 3.384913 58.31721 26.98259 7.156673 57.97872 48.7911 63.68472 36.36364 30.17408 16.97292 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 73.21851 100 31.16286 71.51666 66.70417 43.80471 74.63287 51.84885 63.72536 72.85707 68.38214 67.65491 74.24493 67.43176 41.17118 78.87921 72.07845 72.57186 76.78995 70.79687 70.66438 53.15539 69.62048 65.54173 67.83597 63.35704 64.65318 76.09982 69.77123 70.56157 74.84264 48.56282 48.42965 67.79907 13.19474 69.8746 68.82594 65.99376 73.6542 67.356 68.92 68.0667 41.61267 65.2979 72.89333 73.66955 74.87675 77.4081 72.96096 69.81895 66.85358 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 10.80944 67.84513 22.87777 65.04986 9.49168 5.90129 25.88334 6.37224 49.29292 11.00248 15.46962 4.208266 36.17821 7.467824 2.696263 53.23503 100 10.01772 17.93761 3.348269 18.77725 8.136575 61.85098 5.488854 22.95049 21.64701 39.31202 26.24775 49.88563 22.63687 86.32894 1.471115 27.12245 28.0553 39.29373 6.145092 6.267438 45.56219 75.36476 9.011824 31.93662 7.100553 45.45441 8.38371 33.92683 4.106231 5.060916 38.60633 21.90899 42.87309 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 71.63884 8.157009 51.76744 69.07639 7.785428 44.88636 27.92027 69.08522 44.9171 41.11364 60.8281 60.36863 46.68005 52.06204 64.89632 62.8272 61.91353 52.93271 13.23524 53.61628 74.81463 100 17.51571 36.88422 66.69027 29.7906 67.2305 54.85952 12.70829 70.09497 33.74541 62.17942 52.67451 33.97067 57.96044 78.50155 73.76495 36.07357 63.16454 53.33716 75.21884 59.12649 60.3189 32.32692 27.24385 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 55.74945 82.88727 1.14437 55.48988 96.92382 59.45158 91.48736 97.78297 80.33614 86.59753 60.54659 93.90726 61.90361 52.58635 94.36144 81.96178 87.0045 95.7043 55.31617 95.38467 58.82397 83.83723 75.32405 89.20873 72.64328 100 58.51067 96.40259 85.55657 92.08322 96.0038 58.45702 58.52449 89.49587 60.26351 87.43631 85.49492 53.20944 86.01344 88.98289 57.90682 88.48072 78.29337 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 67.08645 85.14091 13.97822 78.43392 68.33348 18.8798 78.95952 77.90426 79.65596 72.03622 77.87388 68.81107 69.1277 72.72247 76.03384 77.14492 72.25838 72.88226 77.85174 28.27045 80.07113 73.94499 84.71581 59.87864 92.77277 78.19684 100 71.40497 84.73534 31.75253 76.75542 83.20092 72.01701 60.86729 73.18687 86.98112 59.07885 72.49631 65.74477 66.05544 83.67659 65.64327 71.27957 85.48737 68.11533 77.6149 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 69.2494 100 47.14148 54.94286 66.35073 46.9036 53.38478 48.36789 52.02637 51.89375 64.23318 47.61206 74.45103 53.02539 41.17318 67.92222 57.77023 73.02122 65.04714 55.13748 61.67159 49.09301 67.56439 55.10434 71.64129 51.85822 55.94726 58.4627 60.99966 67.16718 63.50084 49.89296 51.02163 55.46398 47.30943 53.35295 77.0451 53.60361 62.2071 51.64046 69.57314 54.02267 43.59534 73.55695 57.06909 51.4083 62.27658 64.28345 56.78886 50.65019 65.08963 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 12.75303 100 7.088009 1.018091 12.21323 4.245842 3.2892 8.155162 4.370939 21.89981 0.3312771 36.83233 1.161472 14.05848 3.780272 3.236404 18.55433 19.82056 22.68751 17.88119 9.926013 10.45233 1.493339 10.83412 14.82359 2.531421 22.50547 7.966033 10.36957 14.36795 8.916586 3.212959 31.07167 14.62591 1.165933 5.020673 30.99543 3.247734 21.32233 19.44442 37.97863 3.025433 1.301078 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 73.37924 39.96688 1.410835 95.61913 50.49276 1.703544 72.11659 18.22355 49.73578 38.1216 100 63.55995 56.60996 67.78546 85.9806 58.12346 81.89381 79.15091 54.52303 2.916166 73.38934 48.57274 33.39889 27.00078 16.2093 60.09486 46.25064 46.04725 74.84268 1.978159 40.27798 26.08901 88.56142 48.80716 50.25282 54.73048 67.81437 68.01066 29.19616 63.95858 96.14208 54.31571 91.61967 89.72513 22.85001 24.84989 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 68.83413 100 55.2556 54.64439 65.47591 57.74185 54.16573 53.8907 52.6224 51.8617 63.3475 46.71905 73.43559 49.50463 44.02869 64.6149 56.38251 71.76128 60.54305 52.15693 58.62238 56.071 68.078 53.24537 66.86566 51.76485 53.28561 54.42866 59.23252 62.88542 62.69245 55.94677 57.2249 53.28394 55.45358 53.6277 72.88538 50.70886 60.9458 51.2618 64.99474 51.41211 46.34908 70.74765 54.12568 51.04367 58.66326 62.27923 54.79626 51.46107 63.0958 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 59.96739 36.01566 54.20404 61.89249 14.03863 53.94142 48.49605 69.31527 36.95191 100 59.04333 72.15049 65.34632 70.46882 72.58183 96.24798 85.28287 82.33153 14.48068 66.47193 72.95792 49.41665 34.46116 52.48055 69.96053 56.56933 65.78738 48.06062 8.746919 59.36927 45.03942 80.2468 60.96739 57.82797 58.90677 73.10721 63.68213 68.1252 70.54314 81.79082 81.59851 72.13681 62.91062 63.69329 62.41566 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 37.97882 100 0.9905689 46.45451 61.57608 39.91632 28.47639 40.53318 22.28684 27.30592 59.88337 39.35201 2.711038 37.44909 67.64046 55.3026 69.98732 27.76774 55.92699 1.507579 56.00719 30.48293 26.89835 41.69629 22.91215 53.07043 56.13135 45.80334 46.45798 1.288922 45.54631 41.21667 31.56973 40.16345 36.79006 32.03126 40.42336 46.44228 1.47235 39.20419 77.34366 44.44762 28.61904 48.52563 60.49379 34.33473 32.77597 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 92.21901 26.23749 56.13582 15.60011 71.26569 56.06154 39.36246 65.23569 46.76402 32.52783 42.63244 22.77022 82.21305 24.85431 12.03612 53.8874 32.45741 90.33195 49.33932 35.40326 30.3062 60.6106 81.00074 39.04725 64.27776 23.14662 25.17092 23.78846 37.28854 59.00965 53.63853 76.85127 69.22304 31.4971 62.25213 33.82767 100 42.16448 31.03345 42.30608 71.73431 31.02612 10.20051 87.87217 34.08813 31.10486 29.18692 46.90868 30.19316 21.91615 58.49398 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 24.19827 100 17.22472 24.26126 41.70716 21.64732 24.21133 10.53774 24.94929 19.80273 56.35332 11.55989 58.39408 18.15294 37.44135 50.05871 57.50809 58.57607 50.15102 22.98954 53.38684 12.14625 44.16631 27.36421 49.69928 31.07894 42.0927 27.38959 53.46679 50.59078 53.2238 26.33646 24.25391 30.52764 11.44273 28.7651 47.13765 18.88282 54.6703 21.80029 42.87563 23.73352 33.61259 51.19879 42.24822 20.43346 63.68868 57.38681 28.79029 20.93728 45.63563 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 13.29948 10.54952 3.519294 1.899247 6.138278 14.55041 4.725243 1.541389 19.85477 1.396802 100 5.615943 13.01546 4.23082 1.010844 25.38656 9.303185 24.38416 4.96102 10.57169 1.662779 7.682439 1.808531 11.51511 9.113737 2.444532 13.90279 1.40996 10.74851 4.902963 4.550711 18.98393 20.27722 2.011663 0.9740856 18.16924 3.201823 1.967211 18.61797 2.295473 7.383666 15.33044 4.859148 1.442231 1.229694 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 80.17853 25.27832 71.04827 64.51984 28.51574 80.86974 11.37093 74.30186 58.18786 57.27978 54.60433 71.30836 62.13754 100 93.57214 67.88009 66.14018 57.92553 55.00453 65.03362 30.6341 70.74426 60.08507 78.89413 72.01197 72.39266 74.12392 78.2802 53.80606 71.61888 42.99812 34.86715 68.53175 8.387707 86.31804 56.99101 51.17707 83.65499 68.41116 54.88394 70.72809 92.65073 80.69342 50.10081 70.64258 59.03911 63.91201 72.88539 78.11314 76.7648 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 39.07373 65.80561 36.02189 42.32463 43.87921 32.87684 45.68925 8.17341 33.03316 75.98364 17.24899 100 35.5193 61.15887 1.139365 32.55849 25.89636 67.25163 47.35564 84.24097 38.45525 38.518 34.64736 60.81589 27.76839 24.98714 14.46384 65.42596 28.53847 66.86052 30.60386 12.64297 34.73255 43.77351 9.695795 34.95884 75.52525 72.27391 25.58393 37.26741 79.16033 45.76364 1.80387 31.16241 54.28922 47.73714 68.42983 79.09887 45.23537 33.29671 25.1688 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 81.10939 92.82639 19.39331 85.14247 21.61123 13.119 18.77106 74.63054 13.119 18.68032 100 13.2616 65.05441 14.83018 27.37879 14.83225 44.52461 48.87871 18.10993 39.47264 9.554057 70.9778 23.64719 81.80934 10.12445 9.839253 14.25979 48.39666 37.15913 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 29.30649 74.49664 100 33.10962 39.3736 77.46624 70.24609 54.8221 72.70693 80.76063 28.18792 82.77405 27.51678 59.95526 24.79221 37.58389 26.39821 38.25504 22.14765 86.8009 26.1745 70.68513 30.87248 85.01118 34.00447 29.08277 34.67561 81.20805 26.39821 35.57047 26.62192 56.10563 66.57206 59.73154 53.22261 79.41834 39.14989 78.07607 27.51678 56.59955 42.72931 68.00895 29.06925 28.63535 29.75392 62.19239 45.19016 43.84787 59.73154 64.20582 31.31991 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 84.5654 31.09759 49.2676 93.9812 24.18136 75.37228 37.28454 65.64671 80.09779 61.42749 50.71605 94.60758 65.03167 12.98309 70.46462 83.47426 95.86269 94.15985 68.66687 85.54109 21.4791 86.396 67.89569 70.30499 63.81276 51.77882 62.0055 88.00826 95.15356 84.25578 33.35174 25.08145 70.31533 30.17978 74.6338 88.35339 77.80744 66.4309 67.75674 85.62566 77.12167 16.52574 74.45531 98.70169 80.45844 80.18837 100 86.90845 53.7232 66.16 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 36.54342 52.36457 35.33964 49.69905 52.36457 47.29149 34.82373 63.71453 28.20292 50.12897 38.86501 47.8074 32.15821 35.85555 35.59759 45.91573 61.82287 45.14188 38.09114 33.79192 80.39553 50.98882 38.00516 63.19862 56.23388 45.74377 32.07223 35.85555 61.82287 50.04299 23.38779 100 42.39037 59.24334 27.773 49.95701 39.9828 42.13242 33.96389 46.77558 38.60705 30.18057 58.72743 43.85211 41.78848 44.28203 42.39037 50.5589 34.65176 91.91746 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 14.95047 80.74373 9.926249 19.8821 48.79858 18.86207 54.99974 91.36976 10.88479 35.76285 9.012171 10.1484 45.68934 19.8499 100 17.99828 68.25743 8.336184 28.13029 7.128041 12.4586 50.98057 11.81835 43.78028 10.75247 38.8121 20.42683 11.44655 80.51749 57.61982 9.665141 9.423512 75.75114 19.7461 13.52891 27.05416 13.04794 60.96347 87.77156 12.5371 16.84947 9.404974 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 52.48619 70.16575 33.70166 40.88398 46.40884 74.03315 49.17127 86.18784 43.64641 100 45.85635 33.70166 44.75138 73.48066 40.33149 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 45.83458 6.33977 3.767561 64.80608 91.2072 3.75252 94.18579 37.7139 90.0925 23.78162 58.85524 87.01936 87.47443 89.14769 77.48586 92.67753 83.03512 48.8144 90.22903 7.206109 73.70818 98.7793 40.43998 39.89791 35.0812 92.88627 60.95739 82.66264 75.69962 7.504454 91.72023 54.64636 53.51181 80.14242 71.86874 57.76715 49.58814 86.35649 55.29263 79.4882 95.98692 44.79668 58.57912 100 55.71793 51.97725 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 2.13013 2.967827 2.460987 88.75467 2.659247 2.215011 5.649536 0.9442868 8.13586 2.161796 3.422916 0.04947127 2.52134 2.499839 4.345339 2.826784 8.943715 2.332714 100 2.202621 3.03262 1.331051 1.49065 1.271495 4.491212 1.585751 4.49742 2.069566 0.6878054 13.99684 3.199926 0.6990755 2.490855 6.778226 5.156085 2.243017 2.200575 6.973559 3.212987 0.05702939 1.751804 2.792259 3.1577 5.149863 7.494068 2.610229 2.856978 1.563323 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 48.03562 92.28309 18.46488 70.6692 72.66669 21.74813 49.37561 44.53754 66.6981 33.64907 59.91735 60.86411 70.52332 63.24132 43.22658 78.22963 82.6851 85.37474 62.81507 35.43134 48.23477 66.07825 42.16773 33.31337 23.80967 74.10329 74.41051 78.47409 55.95586 35.03721 71.74478 51.39685 83.01347 58.18256 48.81683 73.49316 86.51077 61.55501 40.23641 63.56249 58.01167 92.999 100 68.77846 45.68259 38.25792 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 62.56519 12.05781 0.2336592 73.43011 45.3698 0.05136136 61.59975 37.20741 43.70373 27.21466 29.38657 67.12541 49.11256 0.4205844 71.40733 95.39194 47.89266 71.65747 38.30453 52.69385 0.2227058 80.11723 36.49942 43.34939 41.91513 36.63662 54.65426 73.97073 32.73252 99.91943 0.05136136 47.86763 0.3590354 46.0781 32.1863 35.36215 66.96572 100 39.80803 59.41862 0.3641645 51.61819 50.97532 78.66385 33.55408 41.36114 63.77891 37.92452 46.18848 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 15.8579 13.73807 56.74043 13.44466 9.245955 13.93715 7.081285 16.30068 19.70694 23.56034 22.71204 4.150138 11.11123 2.402718 9.03997 9.818054 18.11699 22.11321 3.42962 3.781372 7.652182 21.43991 9.541021 3.932911 11.71141 3.673426 100 71.18769 8.77377 61.27908 15.17346 2.907506 61.76135 5.742989 0.9871349 16.28923 12.1691 6.685439 19.02245 14.34715 5.447291 6.505628 21.10829 9.92394 18.38425 5.990484 3.818114 4.419795 5.689966 5.968978 63.11572 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 44.07082 61.4763 34.84936 36.26121 20.74698 32.1858 2.60689 26.34856 58.12997 22.31056 98.80039 33.03457 42.03383 36.43463 66.58858 58.9072 55.31131 97.74603 41.62539 23.13478 37.08364 37.91521 27.8367 22.0666 30.132 51.83537 36.04359 56.06115 36.19537 2.542632 7.860361 36.58426 2.485642 28.60244 100 53.19044 28.09669 36.42532 89.20523 42.10724 27.96934 47.1905 39.53544 82.51905 95.44555 36.71341 25.28135 23.88253 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 9.980083 2.375996 5.331315 31.55987 22.75497 4.070801 41.73432 31.87261 30.20077 18.43726 31.18058 21.05042 24.47034 32.49489 16.57813 29.36302 40.44531 28.48119 25.35509 12.99459 42.93284 29.06845 27.62841 78.62658 72.64594 28.51579 23.78572 31.01768 32.37613 11.9952 9.220055 100 29.43457 18.38803 21.70536 59.58822 32.77547 22.1119 0.08822697 74.04025 24.69956 25.27222 23.7405 45.49637 37.16949 73.0028 78.21875 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 27.65293 100 10.54931 32.58427 30.58677 18.03995 26.34207 16.41698 22.28465 19.0387 28.33957 32.64669 18.66417 22.97129 43.50811 29.65044 20.03745 18.53933 36.51685 48.18976 27.02871 30.71161 19.72534 12.23471 21.84769 21.66043 24.03246 40.76155 45.19351 30.64919 31.77278 29.27591 25.46816 18.16479 55.93009 24.1573 19.41323 24.1573 21.72285 24.84394 13.73283 18.53933 27.52809 24.90637 21.22347 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 33.50159 25.64116 52.85302 44.42507 29.59374 33.77402 57.17657 0.156259 38.88462 26.99549 24.21212 35.20305 28.83845 46.38104 0.1364516 65.5888 28.41677 33.96778 49.96043 34.04914 38.57263 100 42.88361 42.65185 38.61488 63.96741 63.64588 42.22498 30.64444 32.04111 45.46066 94.09673 26.30883 81.43979 37.99579 20.487 39.39265 69.8133 32.90196 37.48502 0.2655638 58.67893 23.14133 33.83917 30.71037 45.45607 52.68326 57.81528 67.87048 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 56.6526 7.080591 54.00681 61.26279 6.229386 83.00194 0.353952 46.13536 60.39637 29.19538 72.27507 47.03913 44.41874 0.3041953 62.19645 62.24061 63.34681 55.4075 54.8171 52.79872 7.390888 51.7017 57.01655 40.74523 44.19532 39.01247 53.70227 44.11571 54.58392 53.17353 0.3608855 6.284294 57.80383 0.2125325 44.04491 57.69217 37.37849 61.03947 44.57667 39.81742 61.61909 0.4166673 55.92038 48.90898 78.20898 53.34062 51.70908 100 53.91952 46.67038 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 56.25898 46.875 15.42553 31.38298 31.51596 8.776596 28.59043 8.510638 27.26064 16.48936 20.6117 100 31.38298 26.46277 30.98404 42.34833 12.36702 24.20213 27.79255 28.45745 12.36702 35.6383 28.85638 32.18085 11.96809 36.83511 16.35638 35.28608 21.14362 39.76064 9.042553 27.26064 24.46808 23.27128 24.73404 18.88298 34.7326 37.94027 28.85638 17.95213 17.28723 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 60.00505 33.07294 45.05756 60.01737 42.42968 65.50521 47.06216 24.98811 38.47423 42.91507 78.96386 35.58089 48.11058 43.83959 14.36743 41.08172 53.01216 42.85442 100 39.701 41.17433 72.34421 58.26254 39.43998 64.66239 36.85147 75.86053 35.74009 50.26747 36.84499 76.63138 27.60487 99.92786 50.00225 25.39105 66.6273 35.717 42.23324 42.73554 67.38531 47.79534 49.86347 18.11054 36.62198 39.14848 46.43304 37.9085 37.53136 54.17355 39.31902 45.2371 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 89.55923 19.31986 91.30741 71.45282 21.82036 81.98341 64.61185 64.51809 56.305 61.70533 91.2225 71.95503 88.17037 94.54263 77.16075 71.67899 56.7187 69.86577 30.81525 90.74225 62.49142 86.259 63.38591 69.79066 72.63146 87.06555 63.09645 88.94715 24.04907 75.50829 67.72123 56.16817 60.75749 85.21438 78.63717 55.55293 81.11752 65.24576 71.8612 100 57.89355 65.01096 95.78841 71.43887 71.01219 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 100 15.81292 91.09132 91.75947 16.25835 60.57906 51.67038 88.64143 59.24276 68.59689 65.47884 73.27394 91.75947 57.46103 65.92428 88.86414 44.76615 58.57461 15.36748 62.3608 62.13808 76.16927 55.01114 52.33853 67.26058 75.72383 52.78397 39.64365 77.50557 73.71938 57.90646 71.04677 40.97995 54.12027 63.69711 91.31403 51.00223 63.91982 59.68819 64.58797 68.37417 70.60133 54.12027 51.44766 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) 63.69522 13.57723 87.18542 40.47402 16.49842 58.23226 12.56454 56.40469 47.07542 56.39949 48.78103 58.11364 47.75716 45.67249 81.173 51.65411 57.79234 55.20902 45.3187 25.2768 88.3073 46.32312 64.37438 33.5125 55.438 47.45611 65.98031 38.36356 82.73348 18.43964 41.70942 1.629384 63.63415 51.30146 46.55422 52.01392 100 57.41719 60.72168 45.55552 45.8106 70.97561 38.89591 53.78779 51.21598 48.76504 55.92702 f5fd384d-e823-4920-b313-6476a1f3f0c5 Hydrogen sulfide Acid (Thiol) M000293 101 no H2S InChI=1S/H2S/h1H2 7783-06-4 ChEBI:16136 C00283 39.35897 77.48899 47.43956 73.78736 60.92336 29.61903 79.9196 20.7964 67.664 83.49346 38.02206 50.52658 69.8595 90.88544 10.18705 40.19649 46.41858 79.88881 63.38068 87.25317 47.31876 53.39892 67.51379 77.45261 50.7055 23.77753 27.45873 100 55.51144 65.52254 59.72677 28.58442 40.33085 60.87118 21.96548 81.6434 62.48238 94.031 29.66379 81.95949 58.04091 76.97951 15.59712 47.93503 53.66297 84.01315 30.83478 54.20328 67.29385 70.0841 53.51943 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 87.64864 100 80.57011 64.57957 17.10251 78.8241 64.17056 69.91592 60.74141 62.68309 84.69866 69.10326 73.94374 84.95924 78.29289 71.1919 67.69897 60.89377 29.20712 81.56226 64.77671 85.75545 55.99031 78.91813 74.59247 80.49979 61.9899 85.81132 28.15598 63.98727 70.59122 64.5479 61.8064 68.13878 83.94035 64.298 75.54267 51.84953 64.48376 91.68814 62.4155 66.13194 86.62354 64.84262 66.36911 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 100 19.91423 5.363689 5.409598 35.70964 23.59805 39.22274 22.51575 9.930627 28.46179 31.80699 28.52698 16.87276 27.081 3.937934 23.22129 43.82333 48.84912 18.84979 24.20683 20.52214 2.871996 18.51023 6.118699 17.3076 15.59653 5.877657 28.79594 31.90497 2.269748 11.12949 23.34336 27.35205 7.223614 3.902401 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 55.05696 25.24839 80.15071 60.61573 55.20811 85.68734 72.06397 96.8493 71.0771 67.32993 36.68185 69.3026 56.65679 67.65514 43.16982 34.26904 57.04697 49.38205 83.7533 42.81176 100 50.75515 73.54321 45.76296 30.74166 29.71681 66.575 37.58484 47.43864 43.7347 99.36969 96.63808 63.69208 94.17564 65.82939 64.81464 72.68779 35.17309 70.26344 56.33602 70.29536 53.52534 37.87415 66.86709 40.21773 49.73401 63.97048 59.93368 45.49314 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 100 24.50593 22.13439 50.98814 27.66798 30.43478 38.73518 22.9249 30.43478 24.50593 38.33992 37.15415 39.52569 24.50593 61.26482 68.7747 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 49.18916 68.57236 25.24093 41.57018 47.49433 28.95321 48.30525 28.96175 45.18111 52.08104 48.87074 100 47.58556 51.75411 20.03567 62.38102 60.27117 49.60794 55.67728 78.67942 60.08469 22.30412 46.92946 57.14096 44.19071 37.03331 47.30527 58.06091 38.7947 48.95835 46.98657 20.4918 26.70259 46.36073 24.59016 39.05779 73.39139 56.32776 52.43377 61.10374 65.50873 52.93447 17.21312 46.18446 48.93613 50.16471 77.11646 53.20491 50.26137 54.6869 56.74375 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 73.47565 100 62.59383 61.66331 68.04106 56.98095 58.10143 54.72431 55.7886 54.98508 63.33504 58.05658 72.20415 54.11155 45.09521 68.46896 62.03086 78.304 67.63484 61.61648 64.21368 60.46178 69.85536 55.33968 68.34779 52.77312 54.67273 59.64898 63.03671 68.18763 68.29295 55.88372 56.87209 58.51892 55.58321 54.6498 84.43717 55.72849 62.88758 54.27258 75.99067 55.87542 45.38089 70.04562 58.91293 55.55878 68.19369 73.99626 59.2937 50.92691 63.28279 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 38.45493 42.63553 21.12173 44.63655 41.39902 15.81551 40.17732 33.81873 49.35497 23.76011 100 40.73632 46.78904 42.93927 53.96518 50.125 63.14275 92.42751 51.07601 28.53061 53.57131 46.99871 31.27199 22.23061 31.88323 47.16118 37.44304 42.64494 37.89391 24.97401 39.20723 33.21053 74.98603 44.7244 36.6357 51.74777 76.71425 51.49553 43.94647 50.529 62.15444 73.49356 71.7224 45.33905 38.8888 37.57461 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 83.10382 100 92.50123 69.3076 88.10691 94.53299 31.95363 81.00512 84.03315 53.30615 89.10487 76.27811 75.12982 64.58445 45.46014 80.41536 60.60318 95.80987 32.2536 97.49785 88.064 88.26353 66.39112 25.95635 30.31144 71.43257 51.64877 63.67839 70.76208 51.38656 99.74917 80.46436 46.34249 87.80431 91.68193 79.72338 41.08017 93.92223 81.0977 87.69292 77.60184 37.99881 93.84892 38.0609 56.38109 82.44236 80.58191 62.00824 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 79.09177 20.42844 36.41515 49.46796 89.91319 29.81752 76.01637 46.69473 66.02424 79.19592 59.6002 57.04133 93.81634 68.84377 20.32114 68.72486 85.26965 97.37447 96.72207 73.84948 82.97678 28.38739 88.43755 67.28553 68.1099 62.0149 53.01951 67.24386 83.32436 96.14954 79.73161 46.07472 33.19606 72.41143 39.62409 74.79894 86.81158 80.1692 67.09145 69.98273 92.52263 80.22798 17.45632 80.3504 97.87669 83.15096 82.15811 100 89.95139 55.93714 68.23709 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 49.23316 100 50.75613 38.777 47.74971 75.56551 34.94426 35.59202 55.12774 38.14439 52.92026 32.22446 22.5939 48.2191 44.94921 51.71741 60.23185 56.50644 35.01306 67.74374 33.4394 34.89362 16.84622 16.80851 31.31912 50.95483 39.75335 46.43659 33.85869 56.92581 22.4153 29.73488 42.62287 43.91825 22.12766 47.44735 61.8958 43.48531 41.27335 42.78164 50.89735 50.49699 54.51448 39.59698 32.82259 20.89375 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 31.06905 15.97412 13.9697 18.51552 6.268049 17.92263 2.763266 15.5017 50.58724 14.23135 72.08229 18.26288 29.76382 3.156113 12.44354 14.2365 46.602 22.93424 82.67907 20.41414 6.086536 13.78283 30.22539 30.95391 13.06185 17.97019 50.72112 19.36948 57.20149 15.74583 3.965796 4.420934 17.74362 2.612974 18.67867 72.64129 38.65346 16.10128 12.73309 97.01228 17.2574 4.420148 15.42193 32.00334 16.82884 100 82.11299 14.50703 15.92045 15.55661 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 73.95487 100 55.29252 58.83205 68.71253 54.23587 58.16582 54.08612 53.21556 53.01171 64.66587 51.6083 76.31211 55.70102 45.31721 68.69543 62.33297 74.57419 66.37489 56.7916 65.00565 54.01017 70.63724 53.46568 72.96905 57.84694 58.59938 60.47768 65.83292 67.70702 70.08464 56.3485 55.10362 56.66184 54.70949 56.3283 77.88396 51.80455 65.30968 53.66399 70.42447 53.71722 46.58381 76.80177 60.85939 52.64516 64.79852 70.8687 56.5705 54.17614 67.61103 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 70.25575 16.71178 89.6712 84.75892 76.74569 84.1 84.56467 94.93749 85.18385 89.80759 78.28551 87.08036 79.18311 85.49139 76.07735 80.92584 74.53072 82.82431 78.17099 98.08463 78.60506 95.34925 79.41739 88.43015 84.93788 67.12138 73.58514 91.15157 75.99957 85.41982 83.33878 100 97.58417 81.34644 94.90405 78.45863 90.65631 84.34869 81.72865 84.22234 95.30421 85.62007 77.2127 75.41144 73.43804 85.38254 95.32324 94.17902 80.78917 85.92319 75.97361 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 27.69479 27.13544 17.02124 23.94164 33.19886 25.71731 28.87178 24.15863 17.15119 21.20777 25.45001 31.5234 15.29149 10.71608 27.09352 22.16198 14.804 24.73275 100 51.24437 25.55182 31.73062 20.09267 20.16493 28.42323 22.36061 21.10517 21.59624 69.64081 22.41311 57.47946 17.61732 25.20686 23.12577 45.86627 19.93436 23.65358 22.54646 17.17435 17.55603 11.06742 21.71942 22.50574 24.24428 21.60483 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 43.5004 96.4071 11.17987 33.02896 43.23881 13.98305 34.22131 16.91985 89.47659 12.17241 100 34.31674 57.39225 31.6447 19.2102 69.09761 51.12103 76.16402 47.5848 13.70862 24.27433 46.4781 23.81151 33.69313 7.763598 70.81027 27.29307 73.00317 22.03565 12.81762 38.47117 22.49316 69.6473 64.82024 24.25532 23.3424 83.07348 37.53653 17.62905 72.58162 35.69398 70.3246 90.30468 39.80467 24.03237 14.93414 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 75.81287 41.57562 15.92211 73.49651 71.20716 13.96109 74.65738 53.34095 83.4586 32.77056 82.64594 89.63839 84.09511 70.9704 84.33512 87.17752 85.52714 91.18512 78.10732 17.4848 91.94835 75.98146 55.9945 46.3727 38.98968 88.36836 67.62467 72.64273 70.66371 13.79283 73.35182 60.56329 87.10347 77.48561 56.82413 76.39435 99.97974 86.19487 66.18362 82.03162 99.34687 81.253 100 83.84464 64.69563 52.27729 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 33.15022 20.00379 70.69521 28.98276 29.8352 36.40841 23.20515 29.02065 23.3567 27.42944 32.69559 32.08941 33.0555 63.62947 46.05039 55.29456 25.08051 28.71756 50.65353 53.07824 27.77041 31.84315 21.02671 22.5232 33.39648 32.37355 31.19909 72.13487 48.32355 30.61186 49.17598 29.75942 26.00871 31.61584 100 30.19511 32.1273 26.61489 28.77439 38.77628 28.31976 36.9767 31.69161 28.28187 25.97083 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 49.57851 8.958823 7.468062 59.77658 83.28678 6.194019 74.48589 51.18971 53.78085 33.89639 45.5008 75.81787 58.78725 81.00963 79.21667 70.4809 74.53037 37.93784 79.17527 8.500033 88.98161 71.2078 53.66664 57.7078 38.32522 61.93604 63.24216 65.18671 65.36116 10.09567 75.63823 61.86298 52.55589 48.12749 76.21758 56.67935 41.45093 67.31105 75.32335 63.14084 100 38.13818 53.52032 97.47918 69.6228 59.17602 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 46.72583 100 35.78538 46.06303 64.86391 35.94397 42.72853 29.92943 42.01067 40.99335 66.05398 30.26707 69.96658 39.8015 42.00863 61.4194 54.46026 71.81454 65.46622 41.00134 60.48479 31.15462 65.7104 42.81635 69.831 40.8428 50.31861 46.62462 59.94464 67.36477 63.69617 36.93526 42.96073 50.27655 24.21948 44.46614 68.34639 37.43597 55.39235 43.52055 65.15462 46.73383 43.50356 69.82192 57.86836 41.61893 64.80899 62.75234 50.40353 40.14167 61.0352 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 39.59533 100 58.27223 65.67247 54.6313 61.81029 60.57961 59.63447 55.41662 60.39128 57.08712 49.35804 57.60097 62.96628 69.0029 54.0143 55.39091 53.41859 58.92543 59.54356 62.65121 61.33133 51.53598 63.41372 54.29781 48.43384 55.65327 65.74763 52.07943 57.09599 52.71801 67.72286 63.80584 70.01221 68.39748 62.72259 49.07521 53.26305 54.30001 58.24376 57.8116 63.93133 67.18769 49.54242 52.50862 59.40635 62.39617 58.10202 67.11113 62.8185 54.65738 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 94.19992 26.78341 17.36377 52.99464 68.87878 70.13445 48.87025 77.3035 53.08833 90.9575 93.00365 73.06487 75.8563 77.51345 81.43055 77.99737 90.67432 64.57713 26.63929 82.12464 65.57041 54.67385 46.85751 53.97593 80.91095 71.95353 69.32056 80.77226 34.30217 56.68644 61.31423 71.40712 63.08588 67.81007 72.25597 94.53783 67.31306 50.99882 63.55838 76.20214 91.97192 100 72.49496 48.30691 48.94398 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 38.74445 10.15355 100 37.94071 4.344609 70.09631 1.463324 37.46406 32.91311 28.32722 29.2955 38.78455 37.28671 0.4474919 56.14243 93.78778 25.31452 43.39721 20.99412 42.6704 18.73157 66.83318 33.32626 28.00216 39.99536 42.54345 30.46198 40.97423 28.56492 89.04739 1.21696 12.99234 39.26283 1.367357 44.07566 21.56368 26.41345 56.77475 85.40413 23.1084 59.62317 0.4603706 41.39659 30.53156 84.39133 28.28217 31.29516 62.04039 46.00362 38.69395 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 19.54261 100 27.66927 64.25101 28.64963 21.70921 26.26052 25.92036 24.35618 52.82124 18.59203 25.8666 24.6433 48.05106 32.85362 17.89442 16.01205 35.20502 40.14661 58.18146 15.86358 10.10551 55.00665 24.28295 45.90465 52.11058 51.04647 36.84047 18.94006 44.79383 7.767591 31.22748 51.57199 13.7591 43.62643 17.92921 40.49164 43.54079 35.68499 19.39293 31.29512 7.355072 25.35567 28.70476 40.03 55.51277 41.48984 34.36697 63.05616 23.93077 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 19.00121 15.37129 2.413364 27.94249 37.03476 3.611241 24.14776 16.16701 18.21942 14.08446 16.15245 41.21301 11.39935 48.66684 100 43.00391 52.37925 12.17787 56.24573 7.034988 52.17678 19.64979 20.4926 32.92982 29.06783 23.15886 41.16417 43.65286 52.58479 18.98012 20.40583 18.2018 31.02126 19.45654 57.90247 27.8997 34.86279 21.91179 28.18951 49.55685 26.26842 41.91338 40.42858 30.01523 18.49178 27.1876 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 64.72623 74.15933 50.55263 52.55438 49.25178 63.75147 44.94214 58.59109 38.96381 59.35399 54.82644 58.32622 59.84332 48.95199 68.32663 78.06905 53.25468 53.38352 100 56.84618 53.07412 53.63325 57.6784 60.43347 69.10993 48.14259 61.67471 47.94149 78.97122 48.79852 62.18035 57.51181 48.69915 52.48408 57.68947 58.07775 58.69503 57.92578 59.48297 62.15783 44.55294 71.85825 65.31993 59.06804 53.9291 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 44.36943 34.32963 58.48517 38.87953 48.51015 28.46847 26.23302 100 94.98443 80.74486 35.005 39.49961 78.67647 24.6137 20.07959 41.4033 20.40346 22.34665 22.02278 56.65153 19.43187 63.11759 22.99437 18.46027 31.41485 77.57597 24.93756 28.84368 40.72002 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 55.23565 8.405244 83.07335 63.40856 11.52506 52.41454 34.07733 49.86724 41.1301 50.6306 81.71258 47.1457 74.56024 64.51212 77.29837 58.10654 44.96349 22.53568 72.88417 48.68072 61.55825 30.6837 28.18619 50.60571 50.71357 48.30733 77.74643 0.6637902 20.28709 57.9074 0.6471955 47.53568 68.28742 44.49054 44.43246 100 51.70096 56.10687 42.33322 44.74776 62.54564 71.50681 66.17989 59.55028 36.69101 35.00664 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 52.26419 91.70258 99.46626 52.93031 94.9859 98.1512 96.39442 96.35577 88.03427 54.16586 85.73837 56.91441 90.91711 50.34767 57.6554 57.15656 52.48098 54.42687 91.19341 54.67884 91.99462 57.32977 89.62996 54.63896 49.82185 52.31362 96.9953 54.00605 54.14074 57.57198 100 98.31437 90.08566 96.55424 97.30519 53.24369 85.38882 55.86207 93.91759 55.94229 93.27118 48.99497 51.9578 50.90521 97.93539 54.39709 56.4832 94.67216 90.12544 52.6221 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 69.32162 100 60.71539 71.08215 71.65072 62.80494 63.50348 67.38857 64.14953 60.3792 66.75754 53.77719 78.34177 60.82742 61.61693 70.22704 71.1169 72.42856 71.08707 60.18865 69.60063 64.73892 75.02869 61.92987 72.5311 60.76033 65.69325 63.66114 67.76434 68.45592 74.00146 69.73536 66.60734 64.24088 68.6397 65.4012 73.16129 57.89785 71.72015 64.94804 67.53706 63.60855 59.8862 75.24419 63.33621 63.53785 67.72208 68.47216 68.06622 62.0249 69.3542 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 33.05876 63.09206 100 43.44278 40.72084 92.94301 58.44564 62.44569 55.12525 71.80106 38.52187 76.10386 47.27715 41.3897 36.2638 42.5646 32.47478 44.07307 40.00469 67.61064 51.69292 68.54173 44.58881 61.14138 43.36162 47.50958 38.46105 62.89346 41.28393 36.6275 37.67289 86.51974 78.94321 69.31627 71.46737 55.19557 53.63059 63.06325 42.51479 63.40634 51.18683 62.94134 38.66066 35.54416 43.24152 76.37275 54.68896 48.94188 62.01215 60.22371 43.90285 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 36.19278 91.14704 15.99582 50.01393 75.83933 9.062895 57.65892 2.654745 41.12757 81.85577 24.5172 85.77231 64.78943 75.45843 51.68207 50.37344 79.91478 69.76565 100 69.98274 8.158994 52.17589 68.30976 31.53654 33.70689 24.75757 72.60061 41.93944 69.61363 45.76574 4.718364 5.66947 74.30436 2.304365 49.16246 87.43059 82.00732 48.61352 53.5646 91.59211 75.13421 41.16964 59.78128 68.4113 70.22757 90.80219 63.83376 48.95385 32.70813 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 52.61436 96.56147 100 59.08327 47.93571 40.84613 50.06295 38.75884 70.62124 51.57139 70.118 40.39007 55.03109 46.07311 17.17567 44.97159 53.02608 43.8581 50.19018 43.4847 53.80348 57.7304 63.17996 45.99932 60.5389 62.45773 84.30508 46.22416 50.46905 43.63881 57.82827 47.4982 55.44658 49.57211 35.39867 77.50861 36.59493 45.1076 51.21225 68.46683 40.35559 61.91836 20.19903 50.86511 42.46623 60.10056 46.41907 43.5659 50.91403 56.16986 62.64954 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 69.72701 8.220483 100 59.46594 17.43197 92.35361 35.65994 54.00572 26.70455 36.84938 63.94871 73.23789 69.43446 54.4398 50.86904 63.61763 40.33806 46.19931 43.01974 76.0349 77.01659 46.15961 39.49712 28.07603 51.5134 36.34128 29.91062 62.0487 52.19051 63.8024 61.20199 25.85817 53.39689 39.278 98.56698 25.94691 83.96889 42.51279 51.86739 98.13593 16.51158 25.69444 90.62034 39.00296 38.17252 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 40.55069 100 22.7922 2.308153 50.69577 25.7915 9.29299 28.57303 2.025191 51.16182 17.33172 2.509943 47.98973 91.82095 7.636094 26.85646 1.773378 24.12404 1.520891 93.28669 21.07714 41.50589 23.54372 34.08401 11.8312 26.01564 8.047438 77.7853 2.001172 1.893521 21.47496 3.171749 40.67618 1.560376 8.346059 56.67959 88.16713 1.46892 49.50004 29.17056 9.421442 87.05933 1.650481 1.71901 56.84255 31.3453 27.18201 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 64.63415 43.29268 98.17073 48.78049 67.68293 53.04878 48.78049 45.73171 48.78049 37.19512 100 59.7561 53.04878 71.34146 56.09756 68.29269 100 41.46341 47.56097 42.68293 68.29269 46.34146 54.26829 55.4878 39.63415 68.90244 38.41463 39.63415 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 13.67328 100 11.24854 1.973265 16.56166 14.0166 12.18872 8.257966 16.43564 13.23898 16.46944 19.69697 11.99266 13.65851 11.90892 15.95106 19.33775 21.19387 14.97231 18.4386 7.144354 16.85883 15.54008 14.99095 15.58026 22.77414 20.21503 12.02327 12.15354 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 68.92602 91.94283 13.87882 67.16848 74.79815 16.51655 69.81874 73.33167 84.98976 67.62223 89.61784 70.21144 88.05904 0.02068356 69.3763 66.12069 73.67679 68.32822 100 70.50895 29.42742 68.70448 80.27925 70.38398 69.7076 70.01363 82.81869 70.5152 81.24448 67.22895 0.08768362 36.00911 71.75443 71.08597 93.08718 89.05405 69.77134 68.55518 94.83721 68.89101 0.03938745 70.32556 81.45972 68.42476 99.08945 89.67297 72.04208 71.72117 71.27258 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 2.285688 2.799555 5.834453 2.438327 1.469974 14.67766 0.2574686 40.78492 5.044179 8.23766 2.396464 4.962904 18.98055 6.986967 53.69174 9.404708 3.481217 8.806226 1.873355 0.7209541 0.3457392 16.89771 2.523657 24.95492 2.068346 5.178526 0.5242544 59.50381 12.01331 2.018605 0.9711347 72.54932 3.856019 0.7632002 18.48476 3.562772 78.14132 100 3.364115 0.7334735 0.4574424 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 87.75414 51.50241 42.42719 88.36057 42.02652 73.78373 62.05101 64.43672 63.4759 71.92886 50.0576 93.70024 52.69545 24.04717 77.5304 76.7345 96.48568 94.08408 63.04031 78.66319 43.71441 89.93162 58.40507 81.51583 66.71727 60.98015 55.99323 81.96063 82.82573 85.77751 59.0028 45.72025 56.32458 52.24955 69.70596 100 67.91013 75.7259 63.35995 93.32169 61.20055 20.72462 80.3763 84.18618 64.58492 77.21541 93.59148 62.46834 48.55609 74.58845 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 68.96323 2.668725 92.21111 40.33796 6.16276 81.23384 26.72895 40.90276 19.74488 23.76263 46.70411 59.65842 40.46441 38.83211 28.08516 33.11027 18.67727 29.61459 13.64743 68.52813 47.22176 29.11419 36.7467 21.98284 31.5956 20.06582 16.42111 42.57044 12.2631 50.24268 42.21591 11.30867 49.56521 33.43951 100 12.25506 76.87479 28.70852 37.42233 93.79082 10.40176 11.0803 72.46022 40.80781 26.92875 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 91.69703 58.51738 39.31473 92.86816 54.21317 64.42299 73.02119 64.48623 45.86196 61.36013 32.81869 75.48412 58.01399 85.21178 80.42372 66.25881 64.02351 42.07499 56.57069 99.99839 93.30148 45.88018 73.71997 68.40126 80.24226 64.53189 93.25675 45.16094 95.74092 100 53.87205 71.47523 40.89764 49.56874 81.23122 78.11307 49.02631 65.56305 68.35516 52.51052 81.16725 46.37413 42.35726 68.74935 67.25045 73.54328 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 10.01406 2.227053 22.00342 15.03569 18.93612 16.75774 15.32192 8.228447 18.06943 5.671182 18.74482 16.59852 10.08779 17.26349 23.91338 22.89805 21.81573 11.8091 18.44249 68.76312 20.01264 15.84833 9.616597 12.96399 10.97803 17.73515 11.38123 24.06542 18.97371 0.7992526 100 14.26992 11.24941 19.35208 16.56374 14.51079 14.99808 18.187 13.06505 14.72608 19.67086 24.9308 20.52218 20.81998 17.76317 14.75146 12.77402 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 58.09105 87.31552 76.8442 64.69434 76.09216 77.62428 69.13285 88.80223 76.74152 55.35979 68.54264 61.72483 70.81319 74.74734 76.16656 75.27996 94.22389 59.70308 99.49393 73.19846 73.3387 62.10436 47.27151 57.3179 71.11948 63.02163 70.71059 77.99612 87.36163 89.35902 75.25185 74.56868 68.24026 88.01038 79.04038 59.70211 85.00142 100 72.95708 15.48569 70.29555 62.4972 81.75582 79.42128 80.01991 72.62115 61.94129 67.96111 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 30.37486 20.07303 18.80108 28.44068 41.47489 9.397272 35.89077 23.06157 57.79305 13.65797 85.16619 38.84721 44.86101 34.06828 40.43159 58.75962 54.74107 84.3858 46.59111 10.5117 34.26463 40.99 20.21022 18.248 12.63527 58.32967 26.84152 56.68222 29.97025 38.87785 26.26688 88.72289 45.65489 20.76116 28.33949 94.48315 43.31824 24.83446 55.58721 41.08727 79.60258 100 41.34802 21.93385 12.17785 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 50.82847 3.070311 9.481004 23.44161 19.19272 8.150944 44.75739 7.891114 59.94133 16.19437 22.30695 10.38286 8.688806 36.29657 22.98985 55.49695 28.76515 8.859724 25.23129 35.57956 19.97418 14.30938 48.03294 33.42844 38.91602 10.28513 24.35121 13.96063 44.95988 34.54746 19.37894 7.786006 63.65306 15.38781 14.72404 38.08685 15.77604 95.43259 100 23.25924 12.6426 15.22539 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 21.0458 38.01204 9.404113 29.82496 54.20455 9.108026 22.44081 9.098791 29.86994 34.1212 54.64536 55.37363 9.89748 17.49891 11.83803 8.264042 63.85468 11.78534 30.52779 22.04951 42.30212 10.4168 58.90483 63.00767 14.72674 100 11.83336 58.88644 52.87049 9.08915 40.62893 98.80907 29.58813 10.54554 37.26063 80.94911 93.25989 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 19.29232 100 55.42352 15.58657 90.64449 20.66235 76.59316 34.17645 25.93886 31.24881 57.64196 16.57284 27.78686 75.13036 33.29848 20.22434 17.1819 17.10453 45.09116 23.05904 94.28307 14.9337 29.46743 29.53305 21.23857 34.32458 39.70353 20.49836 18.71801 23.94639 93.6101 90.97581 23.58358 99.59212 28.75941 29.08148 22.95973 28.55685 27.79239 33.67291 22.10275 80.035 19.03882 11.16179 21.75387 47.5392 27.4166 11.71857 38.96045 31.35444 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 42.32789 48.66756 16.54801 50.10689 48.91313 16.79523 53.85278 4.865614 38.09494 58.2058 30.412 100 45.18508 52.36399 4.63257 55.27999 55.02527 56.162 62.04393 99.03535 54.10436 29.8576 51.89874 55.76401 31.17219 29.87847 37.37592 60.03907 40.45504 54.09571 47.53794 6.441274 30.38901 46.49139 5.016786 34.19872 80.29268 49.86351 48.75403 53.60389 82.42081 56.40731 4.11707 44.03773 52.40712 67.42401 82.53981 79.02534 60.57497 43.76413 42.92059 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 65.0575 73.21262 48.54496 50.57137 58.96931 35.62851 70.22751 10.74427 81.72388 82.35515 47.66951 80.76722 67.32247 75.32661 59.95829 55.29349 84.09412 71.42862 88.81788 50.13998 31.77167 73.72775 79.19889 71.85018 42.14223 63.72886 76.128 58.45836 64.52473 64.17703 15.86968 19.0909 67.16194 12.50715 100 67.88662 84.28122 52.06406 76.55158 63.91665 85.61594 64.9457 52.45108 91.90292 49.45289 64.08948 81.5237 82.64371 70.06124 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 42.67634 24.44925 44.99163 51.35421 39.4412 52.06181 22.28563 1.557737 19.98634 61.81007 9.893159 94.04535 23.7083 39.84752 30.80847 72.26567 62.09563 100 76.36614 42.85308 54.06899 34.37978 24.87557 12.03565 16.81738 12.43479 48.82504 32.83783 44.1254 39.18861 23.93025 28.89706 0.02429649 24.4506 67.98051 41.73867 17.42402 39.09927 87.93742 40.02527 21.83343 66.38313 38.82702 68.35117 95.46265 32.07123 19.04012 13.31967 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 72.07838 74.3177 79.63611 70.67879 73.82785 91.81245 74.38768 86.9839 75.92722 79.98601 79.21623 88.80336 73.61791 29.11127 83.69489 88.80336 76.55703 91.60252 73.89783 88.87334 81.38558 85.51434 76.69699 70.11897 100 73.82785 83.06508 85.58433 74.6676 87.47375 79.70609 77.04688 71.44856 81.52554 77.46676 69.55914 86.0042 83.41498 77.32681 68.85934 79.14626 25.47236 82.0154 67.3198 86.77397 83.83485 73.47796 97.69069 76.20714 69.76907 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 49.68114 10.82643 15.03874 39.31839 33.52333 33.59441 40.47657 22.07731 80.90591 45.70457 42.07734 46.29171 35.70155 51.21081 43.28702 62.8671 47.70678 38.90405 40.0509 25.51936 38.40389 29.74641 59.56423 43.28555 55.64653 27.39471 37.66577 27.54772 72.06818 41.85587 50.73741 18.33525 83.36504 29.4982 32.25091 53.35574 45.43103 99.52635 100 41.77084 38.68768 33.09359 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 62.69887 39.37985 5.666004 18.92971 43.21143 7.508632 76.29958 76.60382 27.84501 70.8816 24.45266 34.15016 26.04335 53.04301 27.51608 32.56524 33.05591 26.40626 21.03096 9.017636 28.40139 22.45721 92.69402 58.55831 31.7123 41.3664 39.44768 26.19683 41.49796 9.517805 26.23365 100 23.95718 27.41997 44.04303 32.6141 29.56084 30.73929 71.26953 31.5001 32.66295 19.45015 30.09812 39.44566 42.55887 41.86292 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 99.24738 79.1077 76.30129 80.87551 60.67698 73.91544 57.91465 75.41937 90.86618 100 88.63655 65.741 89.44264 96.64355 61.77686 60.02731 76.66168 77.97864 54.31541 67.09113 58.79959 89.80744 85.90092 67.63772 79.53417 66.33773 75.98839 68.74904 72.81059 80.32982 71.50419 57.51396 79.31637 60.4747 67.90472 76.92664 50.83572 68.92723 88.08366 75.72881 73.89532 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 59.2047 16.46454 10.93233 94.66372 49.97112 89.43525 43.01759 27.9336 46.81797 15.67449 92.19601 53.23205 92.50677 97.11625 39.04314 50.47561 18.00421 56.38796 95.07635 51.58089 68.12874 50.22867 62.03819 37.25434 71.22691 33.05836 94.01969 54.29027 55.74367 18.06194 34.49866 91.05462 86.83904 14.73039 82.7328 55.0769 30.79658 100 14.96876 19.66172 94.93392 54.93394 64.68457 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 23.8 68.4 58.8 90.6 100 89.8 44.4 16.6 52.6 29 56.6 51.6 63.2 23.8 85.2 19 18 35.4 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 41.08974 1.773661 31.4697 35.14122 69.3343 17.02935 61.94945 53.55857 75.27632 32.52352 90.74408 47.98574 61.1529 57.11796 40.22398 81.7107 86.69198 73.56737 65.37361 27.36803 42.9483 68.7093 41.77528 48.82744 42.53639 78.59554 54.33387 70.68151 43.25823 24.64683 63.37432 60.28526 84.65903 59.73906 48.23709 41.13305 74.7255 53.90604 12.45745 55.91596 72.97125 47.3978 71.48756 100 67.63637 62.90393 60.67617 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 94.32079 67.50821 56.63824 61.65558 58.73232 59.06259 83.53194 58.83509 59.89178 70.48159 75.62134 66.33561 63.01883 89.23598 100 66.35733 96.66126 56.51176 83.75574 50.58091 71.73241 62.59018 52.48524 67.98298 82.22726 50.58091 75.45676 68.47887 57.27771 72.49758 54.89553 62.42153 58.87286 61.36044 57.68407 98.32197 54.72688 67.26153 83.57304 57.50961 80.67004 63.38317 60.67881 53.89769 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 48.64043 100 7.477934 27.11727 6.965889 37.38785 2.132706 63.3342 6.721282 40.24717 11.20267 1.136097 48.51942 72.16173 37.42038 32.11984 1.408014 15.68438 6.759848 22.7673 30.47901 6.717883 43.11834 2.988654 18.06858 3.09883 39.02771 30.5285 4.616644 1.054712 51.24777 11.5486 57.10291 5.568182 24.42979 53.1126 10.4834 2.061816 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 44.55993 100 22.95065 32.22196 64.35821 43.11459 20.43218 42.30346 23.94335 39.15031 41.49765 35.46505 43.92509 22.95314 41.22441 45.4549 41.22316 37.89358 96.679 39.87494 33.66497 28.26596 29.96815 36.27289 47.70887 32.67569 38.34559 28.53545 65.08018 32.40339 37.4425 41.94482 31.77542 35.82806 35.10391 56.52739 35.46302 34.65471 38.79214 38.7951 40.0548 55.26707 39.9644 31.59336 23.94164 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 100 3.797086 47.17373 23.28752 3.825357 27.18088 3.219824 24.32867 14.78445 30.71065 5.086657 56.33191 32.91695 3.029985 39.41287 42.3327 38.16764 48.044 6.961565 26.09233 3.188553 49.98182 22.81977 20.59381 21.46861 20.81249 24.14382 44.45031 29.41734 40.6734 3.029464 3.260784 33.78989 2.35389 31.83632 6.631173 23.61633 35.9664 38.70908 8.215106 42.81625 3.870662 22.20235 24.65751 36.58726 11.35019 12.94842 33.74498 22.92756 14.28109 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 34.02794 7.833642 12.71373 100 12.61907 18.16108 10.54336 80.6171 19.01519 66.74906 38.12442 92.67307 16.21794 88.33274 76.10046 51.23116 65.28737 8.980724 2.971367 72.35236 24.95747 56.41042 13.31887 75.77327 26.14769 64.85223 79.19816 77.68792 58.5727 72.55885 10.7313 67.27467 24.59771 23.8351 65.66343 20.25308 52.86043 57.52839 60.9302 39.00944 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 93.76855 42.72997 16.91395 40.35608 49.5549 18.10089 69.73294 61.1276 49.85163 56.97329 35.01484 68.24926 52.22552 73.29377 70.02967 59.34718 69.13947 30.86053 48.66469 22.55193 80.1187 47.47775 75.66766 59.94065 100 58.75371 78.33828 47.18101 76.26113 21.95846 50.14837 71.51335 36.79525 42.43324 65.87537 81.89911 43.02671 81.89911 54.59941 51.92878 75.96439 36.49852 45.99406 76.8546 74.18398 76.26113