TagList 6308if diego sanchez lotus A Amount [g(FW)] (keep empty) na 0.062 na na 0.0606 0.0598 0.0595 0.0616 0.0594 0.0613 0.0611 0.0602 na 0.0618 0.0589 0.0606 0.0595 0.0613 0.0608 0.0604 0.0607 0.0614 0.061 0.0607 0.0617 0.0606 0.06 0.0603 0.058 0.0609 0.0615 0.0614 0.0609 0.0597 0.0614 0.0605 0.0612 0.0607 0.0605 0.0606 0.06 0.0605 0.0602 0.0612 na 0.0605 0.0603 0.0612 0.0589 0.0615 0.0611 0.0613 na na 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 10/12/2026 7:45:53 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) 36 52 37 59 15 29 10 17 38 16 31 14 4 42 27 5 48 30 41 32 19 9 21 7 57 50 12 11 43 47 55 8 26 23 44 45 58 6 25 56 13 24 28 49 60 18 40 22 53 46 20 54 3 35 39 Chromatogram-Name 6308if_36 6308if_52 6308if_37 6308if_59 6308if_15 6308if_29 6308if_10 6308if_17 6308if_38 6308if_16 6308if_31 6308if_14 6308if_4 6308if_42 6308if_27 6308if_5 6308if_48 6308if_30 6308if_41 6308if_32 6308if_19 6308if_9 6308if_21 6308if_7 6308if_57 6308if_50 6308if_12 6308if_11 6308if_43 6308if_47 6308if_55 6308if_8 6308if_26 6308if_23 6308if_44 6308if_45 6308if_58 6308if_6 6308if_25 6308if_56 6308if_13 6308if_24 6308if_28 6308if_49 6308if_60 6308if_18 6308if_40 6308if_22 6308if_53 6308if_46 6308if_20 6308if_54 6308if_3 6308if_35 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 na na na na na na "Diego Lotus ""A"" , fortsetzung" 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) bl 4 7 bl 5 bl 6 23 25 36 37 5 30 39 16 bl 2 33 11 1 27 32 26 46 3 29 17 15 42 41 2 43 40 20 28 22 4 31 47 6 49 8 45 35 9 38 18 34 bl 7 44 19 24 14 13 10 21 bl 1 bl 3 12 Cultivation (greenhouse, fiel, phytothron.....) na greenhouse na na greenhouse greenhouse greenhouse 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 greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse na greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse na na 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 na shoot na na shoot shoot shoot 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 shoot shoot shoot shoot shoot shoot shoot na shoot shoot shoot shoot shoot shoot shoot na na shoot RAWNAME 6308if_36 6308if_52 6308if_37 6308if_59 6308if_15 6308if_29 6308if_10 6308if_17 6308if_38 6308if_16 6308if_31 6308if_14 6308if_4 6308if_42 6308if_27 6308if_5 6308if_48 6308if_30 6308if_41 6308if_32 6308if_19 6308if_9 6308if_21 6308if_7 6308if_57 6308if_50 6308if_12 6308if_11 6308if_43 6308if_47 6308if_55 6308if_8 6308if_26 6308if_23 6308if_44 6308if_45 6308if_58 6308if_6 6308if_25 6308if_56 6308if_13 6308if_24 6308if_28 6308if_49 6308if_60 6308if_18 6308if_40 6308if_22 6308if_53 6308if_46 6308if_20 6308if_54 6308if_3 6308if_35 6308if_39 RAWNAME (keep empty) 6308if_36 6308if_52 6308if_37 6308if_59 6308if_15 6308if_29 6308if_10 6308if_17 6308if_38 6308if_16 6308if_31 6308if_14 6308if_4 6308if_42 6308if_27 6308if_5 6308if_48 6308if_30 6308if_41 6308if_32 6308if_19 6308if_9 6308if_21 6308if_7 6308if_57 6308if_50 6308if_12 6308if_11 6308if_43 6308if_47 6308if_55 6308if_8 6308if_26 6308if_23 6308if_44 6308if_45 6308if_58 6308if_6 6308if_25 6308if_56 6308if_13 6308if_24 6308if_28 6308if_49 6308if_60 6308if_18 6308if_40 6308if_22 6308if_53 6308if_46 6308if_20 6308if_54 6308if_3 6308if_35 6308if_39 Remark (to treatment, short description) na Ctrol na na Salt stress Salt stress Salt stress Salt stress Ctrol Salt stress Salt stress Salt stress na Salt stress Salt stress Ctrol Salt stress Salt stress Salt stress Salt stress Ctrol Salt stress Salt stress Salt stress Salt stress Salt stress Ctrol Salt stress Salt stress Salt stress Salt stress Salt stress Ctrol Salt stress Salt stress Ctrol Salt stress Salt stress Salt stress Salt stress Salt stress Salt stress Salt stress Salt stress na Salt stress Salt stress Salt stress Salt stress Salt stress Salt stress Salt stress na na Salt stress ReplicaGroupId 6308if_36 6308if_52 6308if_37 6308if_59 6308if_15 6308if_29 6308if_10 6308if_17 6308if_38 6308if_16 6308if_31 6308if_14 6308if_4 6308if_42 6308if_27 6308if_5 6308if_48 6308if_30 6308if_41 6308if_32 6308if_19 6308if_9 6308if_21 6308if_7 6308if_57 6308if_50 6308if_12 6308if_11 6308if_43 6308if_47 6308if_55 6308if_8 6308if_26 6308if_23 6308if_44 6308if_45 6308if_58 6308if_6 6308if_25 6308if_56 6308if_13 6308if_24 6308if_28 6308if_49 6308if_60 6308if_18 6308if_40 6308if_22 6308if_53 6308if_46 6308if_20 6308if_54 6308if_3 6308if_35 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 start V5-10-inline endlos qc und proben stufe 1 von 3 SAMPTEXT blank Ctrol blank blank 150 mM NaCl 150 mM NaCl ai 50 mM NaCl ai 50 mM NaCl Ctrol ai 25 mM NaCl ai 50 mM NaCl 100 mM NaCl blank ai 25 mM NaCl 50 mM NaCl Ctrol 150 mM NaCl ai 25 mM NaCl 150 mM NaCl ai 75 mM NaCl Ctrol ai 25 mM NaCl 100 mM NaCl 100 mM NaCl ai 50 mM NaCl ai 50 mM NaCl Ctrol ai 75 mM NaCl ai 50 mM NaCl 100 mM NaCl 150 mM NaCl 150 mM NaCl Ctrol ai 25 mM NaCl ai 75 mM NaCl Ctrol ai 75 mM NaCl 50 mM NaCl ai 75 mM NaCl ai 25 or ai75 mM NaCl ?? 50 mM NaCl ai 50 mM NaCl 100 mM NaCl ai 25 mM NaCl blank ai 75 mM NaCl 100 mM NaCl 150 mM NaCl 50 mM NaCl 50 mM NaCl 50 mM NaCl 100 mM NaCl blank blank 50 mM NaCl SAMPTEXT (short differentiation to other samples) blank Ctrol blank blank 150 mM NaCl 150 mM NaCl ai 50 mM NaCl ai 50 mM NaCl Ctrol ai 25 mM NaCl ai 50 mM NaCl 100 mM NaCl blank ai 25 mM NaCl 50 mM NaCl Ctrol 150 mM NaCl ai 25 mM NaCl 150 mM NaCl ai 75 mM NaCl Ctrol ai 25 mM NaCl 100 mM NaCl 100 mM NaCl ai 50 mM NaCl ai 50 mM NaCl Ctrol ai 75 mM NaCl ai 50 mM NaCl 100 mM NaCl 150 mM NaCl 150 mM NaCl Ctrol ai 25 mM NaCl ai 75 mM NaCl Ctrol ai 75 mM NaCl 50 mM NaCl ai 75 mM NaCl ai 25 or ai75 mM NaCl ?? 50 mM NaCl ai 50 mM NaCl 100 mM NaCl ai 25 mM NaCl blank ai 75 mM NaCl 100 mM NaCl 150 mM NaCl 50 mM NaCl 50 mM NaCl 50 mM NaCl 100 mM NaCl blank blank 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....) na Lotus japonicus Gifu na 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 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 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 na na Lotus japonicus Gifu Substrate (hydroponic, soil..) na soil na na soil soil soil 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 soil soil soil soil soil soil soil na soil soil soil soil soil soil soil na na soil Tray-No 2 18 3 25 15 29 10 17 4 16 31 14 4 8 27 5 14 30 7 32 19 9 21 7 23 16 12 11 9 13 21 8 26 23 10 11 24 6 25 22 13 24 28 15 26 18 6 22 19 12 20 20 3 1 5 Treatment (light, fertilzer...) na BD+N2 na na BD+N2 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 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 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 na na BD+N2 Vial-ID bl 4 7 bl 5 bl 6 23 25 36 37 5 30 39 16 bl 2 33 11 1 27 32 26 46 3 29 17 15 42 41 2 43 40 20 28 22 4 31 47 6 49 8 45 35 9 38 18 34 bl 7 44 19 24 14 13 10 21 bl 1 bl 3 12 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 82.14585 94.4884 77.96117 47.93663 29.15838 32.05782 59.11628 30.43211 58.94273 37.51328 23.72647 31.71188 41.94853 62.02402 53.30243 27.23686 46.9352 37.08011 100 31.27987 76.69754 55.38366 60.13421 50.48272 82.73544 57.78629 90.18066 81.35848 37.94949 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 3.472344 6.16281 14.43016 16.35913 6.172115 3.060647 4.430387 5.26451 14.02765 6.372713 8.343207 3.88533 4.840561 3.576769 10.70051 42.13057 3.931494 4.687201 10.98571 12.17118 8.871889 5.908148 3.310101 28.02419 5.687525 11.35921 4.031415 2.349808 4.287697 3.990979 40.61931 3.699085 51.1832 8.635085 52.20129 100 5.944063 9.397566 8.504957 3.375087 43.64211 5.477224 13.11646 6.203832 4.45566 4.916176 3.86326 5.518202 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 2.784472 2.248682 3.829626 100 4.887228 3.874774 4.90009 5.262751 4.00059 3.44979 3.519134 4.827775 3.451714 7.314853 3.774663 3.235224 3.419049 6.233658 4.754203 6.673913 4.070843 7.988267 3.930529 6.795521 4.226484 5.045762 3.593719 7.554829 4.409962 4.570849 4.341757 18.38245 2.774971 3.485363 3.124424 2.250533 4.458477 4.983644 3.835322 4.042491 4.560265 4.60024 4.588565 2.912191 2.947548 5.037089 5.568862 5.669265 3.005669 3.008524 3.635771 4.046383 3.590263 86.56996 4.740712 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 89.15361 66.72113 17.98402 17.2812 25.07792 24.19009 77.00891 29.29846 21.23174 13.52172 33.6092 15.61482 100 13.51063 40.97842 17.23091 5.619263 84.12327 40.74544 15.98869 13.17459 17.78878 22.75502 82.57707 14.72133 28.47654 14.11207 22.06812 31.30597 97.98699 36.47133 7.146769 89.64029 13.90966 20.21571 9.325494 18.72587 26.72961 18.60133 17.92658 37.79908 0.5042625 11.67991 18.68268 15.51898 24.33028 26.22503 22.00063 17.7078 0.238482 4.689624 24.23415 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 30.46107 5.051056 38.8205 33.47797 42.78847 50.65345 35.00976 46.85057 44.23087 46.61996 41.24496 43.78875 41.47472 40.61957 45.04825 33.49914 44.25494 39.25588 54.84812 41.31231 43.32297 35.21248 37.86051 43.60255 53.28294 34.31659 41.14113 40.95144 70.99017 39.70778 45.41001 37.37469 37.89033 39.85645 36.9797 38.74154 67.22321 46.69434 43.08564 52.07266 37.26732 3.305096 100 35.20196 46.70303 41.06019 36.12262 43.05335 32.79969 2.791715 34.68681 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 95.5519 93.54839 95.5519 95.70957 96.98997 97.47899 94.15585 97.6431 94.61664 94.92635 96.34551 95.5519 93.85114 98.47198 95.70957 97.47899 94.61664 95.39474 96.02649 95.5519 94.46254 95.08197 95.5519 94.00324 95.70957 96.66666 96.18574 100 95.2381 94.30894 94.46254 95.2381 97.15243 94.46254 95.86777 94.77124 95.5519 95.86777 95.70957 96.66666 95.86777 96.34551 94.77124 95.5519 95.86777 96.18574 94.77124 98.47198 94.30894 94.92635 94.61664 95.5519 94.15585 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 10.36996 2.554081 69.76163 5.061166 27.77211 31.54206 5.179435 1.904284 4.393332 5.246809 18.30861 0.4266865 41.9299 10.76772 3.165411 6.404845 3.462408 25.05293 85.41075 2.950559 4.562626 26.27172 19.84872 5.924927 4.75399 2.971798 46.2809 6.485263 24.10343 2.32988 5.878623 3.69842 4.015694 73.6132 3.406077 100 8.965953 92.60516 62.56173 7.224576 8.346968 14.66923 2.825114 74.91295 4.250946 27.73186 5.356613 4.555572 5.804073 4.400367 9.573647 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 0.277766 26.166 0.3474793 6.128883 45.05903 23.26226 51.91117 88.20035 59.94438 43.42237 35.24068 19.83544 0.5118517 62.98606 45.70424 30.05982 21.47926 37.64209 50.90638 45.97679 98.6535 40.57306 32.31624 29.33365 55.5762 51.01487 28.53614 48.79105 27.73432 50.08175 51.96974 100 33.49326 38.46709 19.23422 25.48234 25.12912 30.02784 29.0078 41.00919 70.00854 52.19598 91.96539 24.64598 0.4973692 23.51407 25.57629 49.74142 27.61205 29.40694 41.78368 24.34914 0.1710745 61.20382 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 2.928668 75.64552 4.669073 64.92784 57.60014 58.99083 54.73055 56.20163 88.71111 61.07378 51.63055 58.9673 80.10052 52.75293 90.76901 63.46771 65.11327 61.75648 57.00126 79.09518 66.75126 58.50964 69.73123 51.96882 59.41467 74.67151 60.02665 67.44681 59.40354 57.26868 100 77.54504 60.14792 57.29751 82.62133 67.90903 62.21049 58.66634 55.9688 59.55887 56.41657 58.8899 60.69584 3.212903 58.00174 63.69715 57.16556 62.9928 60.42242 57.02847 57.7368 90.25755 64.41798 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 29.32374 29.29773 25.37942 32.2259 25.07179 32.61605 24.48097 26.06537 24.13103 32.90748 26.12875 29.98822 27.38245 28.31166 25.99851 47.55989 28.31646 21.48159 26.30116 22.90564 24.9038 25.37515 28.2678 62.19658 27.51921 30.38665 26.33637 42.67339 29.92743 28.42253 30.12349 35.8884 58.12001 25.48501 54.27779 100 27.70337 21.66772 29.90307 25.57884 79.006 28.65435 37.18132 31.20737 27.66858 27.97046 31.21572 91.08408 34.90754 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 2.424305 2.139756 2.955896 100 2.22198 2.342158 2.116536 2.348771 2.11724 2.244411 2.265338 2.259676 2.903844 2.425251 2.293816 2.287909 2.442254 2.334578 2.028626 2.403281 2.291974 2.543536 2.240269 2.590854 2.059783 2.164329 2.326459 2.192911 2.300456 2.170999 2.150572 3.781685 2.204621 2.443396 1.985308 2.163689 2.557907 2.160277 2.279602 1.925051 2.438312 2.27599 2.35333 2.154586 2.881852 2.168891 2.121516 2.292414 2.569457 2.09581 2.285653 1.96583 2.821053 82.23965 2.054516 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 46.56082 19.22535 20.58051 54.91299 78.11311 54.6735 79.71388 50.12136 32.60378 56.11152 40.81638 100 23.36254 66.48255 28.30425 14.43541 89.21175 78.64249 39.70194 38.82081 41.96078 30.85485 82.75883 26.21489 31.27841 27.30485 34.10757 50.25579 75.1172 73.15011 12.38921 61.49823 11.70594 39.28524 13.65273 20.98076 64.255 42.3472 43.37222 40.96904 22.19723 33.14005 21.64923 34.59827 45.70102 66.173 25.43414 0.6760526 35.33098 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 0.08502198 42.64314 3.546032 36.00153 64.53693 25.54573 29.4714 29.3389 25.5773 27.58736 40.6252 32.4207 28.54717 33.03339 47.74567 31.09552 53.32547 15.24778 28.81801 27.94759 33.26761 34.9273 30.9898 37.64771 25.58068 36.57769 46.15154 37.12761 60.31975 100 35.40871 34.04871 24.15367 33.70159 22.50215 44.74869 20.81063 40.66042 39.73636 41.43475 33.52229 31.32771 0.09355205 27.68836 31.96024 25.40385 30.57972 25.68998 28.45462 49.21511 0.09156644 31.58426 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 2.500024 1.905489 3.150204 100 2.004928 2.227941 1.954617 2.109192 2.052555 2.012562 2.158281 2.158324 2.850974 2.215116 2.136858 2.090935 2.202866 2.107477 1.969851 2.207235 2.059801 2.364048 2.192687 2.440636 1.974076 2.08338 2.102277 2.004706 2.108982 2.092814 2.093715 3.579662 2.041643 2.19883 1.904001 1.945004 2.395753 2.093052 2.102386 2.079802 2.144467 2.045991 2.18069 2.018328 2.824057 2.051447 2.004537 2.178833 2.32468 2.012927 2.125963 2.012892 2.796361 84.27882 1.851439 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 48.90238 66.75715 39.92577 58.54631 37.82221 55.23086 39.25205 46.53041 73.68614 100 57.95049 58.0033 48.12673 44.74297 42.08147 30.63185 56.28813 52.83347 38.41446 54.11058 39.94339 47.08154 57.20317 44.84178 58.75989 51.40537 50.10368 84.25744 65.04065 78.67881 37.23061 94.32396 52.7445 42.64854 42.48412 53.57944 56.90826 43.35442 38.62406 49.69067 50.84912 41.07304 60.11825 44.64382 45.8369 42.71769 57.35029 60.07845 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 0.7769231 53.91103 63.83855 71.1298 100 58.20123 41.55202 80.53516 39.41206 59.99516 7.237533 30.26777 55.01994 64.53994 57.96572 61.32198 57.95938 28.14738 51.98813 59.75719 68.6546 58.41008 50.46418 65.843 52.04731 62.12212 69.15586 56.8438 57.05908 91.67876 51.43438 61.08363 53.79622 36.70623 15.07731 81.08096 44.47422 80.05437 82.86892 79.47485 69.77129 59.87212 2.07143 62.53881 51.32394 68.40156 49.70744 53.32682 67.17009 53.94512 5.840207 47.29046 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 0.6788847 1.504281 0.8753619 100 0.9013181 2.066312 0.7078449 1.048551 0.7070248 0.9500467 2.15286 0.7547709 0.6855126 0.8035768 1.832854 0.655848 1.254744 2.042358 0.6206416 2.263108 1.132363 0.5046527 1.403555 0.6207537 1.722982 1.22172 0.7586544 0.5932692 0.8418067 1.067741 1.624404 1.028453 1.696624 1.66686 0.9172261 0.9764686 2.35034 0.4893451 1.746177 1.672776 0.764107 1.60408 2.050495 1.21757 2.965363 1.187811 0.6767082 1.525219 1.81872 0.9320806 1.354541 1.605769 0.7610022 65.62691 0.6382846 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 2.163707 2.202957 3.22658 100 5.492498 4.165478 5.92314 4.695669 2.299589 5.547547 3.8431 6.079867 9.72966 3.337472 4.073746 5.653004 2.928916 4.086205 2.655683 4.030018 5.025164 8.8876 4.591887 8.515471 2.01071 2.287188 6.66434 6.503723 2.834284 2.585063 2.374879 11.41778 4.155673 5.22502 2.496869 3.007097 2.30075 7.351371 4.340806 2.081204 6.282471 4.284197 5.123626 2.315468 2.794255 5.672027 2.534945 4.860948 2.642762 2.388999 4.936761 1.888927 9.474981 81.76075 2.653538 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 2.859549 1.546262 100 0.6951987 1.66577 5.701542 15.45848 15.40773 18.48126 11.26555 7.171119 11.13823 6.918545 1.138294 5.908432 13.42754 10.02602 2.739262 63.0001 11.05545 12.38294 7.53189 29.65684 23.43685 1.584874 14.22014 7.203581 18.18827 29.94063 10.51501 4.28703 11.2542 2.158658 1.384351 1.741199 6.425365 0.5120756 0.8194099 17.15039 12.39247 23.56981 6.857378 3.146277 1.495774 10.08986 2.210044 3.036957 3.694694 11.19359 5.895873 2.192321 9.032467 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 15.46623 36.12112 19.06559 65.97536 40.63321 53.35859 34.2462 38.11906 30.28233 35.04195 32.39267 22.65239 36.11688 32.27737 31.62416 39.21845 31.2693 40.85765 47.15102 31.16308 36.26817 32.34993 29.60232 32.51209 32.17295 30.08354 33.18918 38.32091 39.8103 36.4313 84.84325 30.60784 32.71093 53.81469 38.72986 63.0188 29.16814 51.05029 100 32.05598 34.23903 37.69804 35.39467 24.91161 67.49614 41.13816 73.05045 35.87823 35.3075 34.47676 45.18312 20.88762 43.40005 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 2.365265 12.00085 1.989223 97.46941 4.523928 7.53179 7.39827 10.43962 14.45022 10.34945 10.72064 6.927291 1.82314 11.76117 8.092613 16.40756 6.649759 12.13488 7.942798 4.763255 15.0611 12.18939 7.366461 7.61975 9.917442 9.012292 13.63586 6.081059 9.11579 8.165222 9.571972 10.96458 13.68118 11.5179 4.303067 13.21211 5.779278 8.076977 4.530044 6.818091 9.419153 7.92632 8.828361 10.74894 2.386143 4.155015 9.377289 5.390775 10.35695 10.78208 9.532855 7.960084 6.34221 100 9.478383 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 2.77042 1.539976 2.797638 100 2.132935 3.763394 1.093247 1.95941 0.7665559 2.128744 3.891222 1.837104 3.719559 0.7988394 3.420334 2.479264 1.735464 4.610785 0.5131677 2.705357 1.906881 1.341219 3.237837 2.837789 0.602747 0.7032084 2.011064 0.8303097 1.550574 0.8870061 0.7237672 1.09187 3.248905 3.561417 1.460956 1.421331 1.678699 1.62546 3.08059 1.37324 1.07494 2.605499 2.373943 1.455666 2.168083 2.68496 1.317019 2.859487 1.938946 1.356537 2.865609 1.270197 1.538843 38.66389 0.5466493 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 1.034096 8.735292 1.335045 100 0.8810859 1.381329 1.103143 4.141 6.529151 5.478028 4.721949 1.649708 6.10816 4.692307 4.644448 1.307625 7.027569 1.100307 1.197181 8.900836 4.062818 2.043988 1.112971 2.524058 2.204781 6.301425 0.6314457 2.983992 1.995316 1.494201 0.4691351 8.995371 5.730639 1.106313 8.459354 1.140067 1.442837 0.9965177 0.2505829 3.929775 3.280427 2.750265 6.05581 2.505998 1.124465 1.715325 1.696534 6.344118 5.080478 4.844659 1.831509 33.79656 3.15916 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 2.339018 1.782075 3.227032 100 1.048147 1.092388 1.093473 1.228715 2.215283 1.142392 1.325706 1.092604 2.691467 1.927926 1.095654 1.581891 1.489756 2.487508 1.4188 1.130018 1.369788 1.483935 1.095555 1.284469 1.33127 1.436619 1.330834 1.133622 1.65941 1.373799 1.336611 1.897073 1.336918 1.264923 1.34902 1.90634 1.563292 1.351399 1.018863 1.152812 1.193256 1.078109 1.239345 1.609824 2.787864 0.8737262 1.568118 1.072111 1.79757 1.648792 1.209463 1.267367 2.839131 77.45436 1.610991 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 2.924707 8.999152 3.33025 7.397859 9.726232 7.236392 8.188341 8.896846 9.307443 8.165084 6.588449 3.794042 5.578703 8.123024 9.069643 8.374181 9.351244 8.880733 6.693007 7.998174 5.760954 8.138118 8.448763 8.34822 9.399583 6.804934 6.019213 9.655244 7.384847 9.002444 7.007312 8.674307 8.36988 7.427445 7.2943 5.13475 9.100218 6.818198 10.04886 8.778336 9.009718 9.781631 9.248275 4.352314 7.58032 8.383876 7.653957 8.864421 8.538415 9.218819 8.798097 3.664865 100 8.621317 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 2.600265 2.041434 3.791318 100 1.814944 1.697208 2.190942 2.479159 2.093988 1.53162 2.448407 1.490159 3.062692 2.421685 2.547442 2.529115 3.331117 1.363507 2.702514 3.074152 2.238916 3.115673 2.447016 2.109865 1.594851 5.413079 2.090936 2.398345 1.763119 2.333575 2.329087 2.591637 2.337201 1.124204 2.339904 1.750579 1.862559 2.319806 4.227657 1.646688 1.633263 2.20063 2.13578 1.760624 1.578472 1.475147 6.377483 1.57351 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 1.988491 8.203571 1.882676 100 2.224987 3.177058 2.328535 10.16915 4.025479 3.554461 1.819612 4.154448 3.032444 9.080256 4.037156 4.937568 2.749125 1.056951 8.773689 4.915834 2.262005 2.479248 2.03795 6.859677 2.075204 3.607349 9.455839 5.817739 0.8033817 8.672246 3.19427 3.97512 3.272401 1.48553 3.865711 6.664891 2.765682 1.636245 3.718958 3.516998 3.307233 1.430628 74.20006 4.219865 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 4.620493 9.684936 18.35487 36.42956 32.29118 24.17009 27.7524 34.44004 14.80303 27.73429 8.056783 39.11058 15.61635 30.6932 54.63969 15.11017 18.89058 42.6848 45.57723 32.58177 24.65183 8.011326 28.75082 17.65478 42.6651 40.2506 55.29673 10.61055 20.18703 41.20452 37.47466 26.10238 43.79553 100 27.98778 28.83348 41.64886 9.836582 56.0452 26.25981 38.96704 19.90403 16.65 31.64112 24.69903 16.25183 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 36.62296 0.4255247 54.23163 55.35716 46.00476 42.82447 31.90797 40.85781 40.07777 48.40831 49.7391 45.34344 32.95472 60.1856 39.02405 57.72734 21.62223 32.8286 42.23034 51.31303 52.52444 43.29601 42.51583 28.96982 23.17194 48.93629 57.02473 58.17055 100 33.62999 42.95934 30.52273 34.11468 26.17454 44.38548 24.41226 48.5622 46.68291 39.08118 56.3693 47.06643 22.29658 62.61588 62.74666 48.01808 48.51733 47.10295 57.16264 5.225962 53.68011 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 1.724213 30.59695 2.267883 100 12.40913 15.65797 11.19911 17.10871 38.0359 17.37208 16.84868 14.57778 1.228171 19.0172 15.90157 27.68227 13.0023 21.20501 15.17598 6.930799 31.63538 22.15165 15.5872 11.86273 10.15971 12.6007 28.3935 5.1399 16.35694 14.32906 13.65625 19.80194 34.91891 20.09122 6.336164 34.09145 9.276475 14.0347 6.965617 10.76985 18.2664 12.98138 14.15173 21.40074 2.745095 6.422926 16.66787 14.30151 19.40444 19.79824 16.93238 15.12007 1.766009 63.69417 17.02177 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 65.7014 37.93471 52.56433 51.40392 49.30279 56.06569 60.49944 55.13636 47.06092 63.34347 43.98753 89.65265 56.81166 61.70905 36.11582 39.46118 23.68229 79.79136 41.96529 45.81569 18.67256 19.12917 98.21531 27.07907 56.84602 29.22616 14.22289 59.42044 69.03752 57.95707 45.39835 92.09212 49.41964 48.45371 46.18023 91.13722 43.91138 35.94969 13.70491 73.46418 1.80244 100 62.35092 33.96864 71.47688 71.92883 59.97463 50.87916 46.75388 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 0.2535366 30.99454 0.4400824 9.191293 45.01412 65.45232 49.66955 33.17923 22.77866 29.523 25.19239 49.49522 0.3809778 19.73406 36.65369 35.51863 42.34875 31.0717 44.66693 37.30758 35.75009 25.82202 35.20055 36.41645 31.83227 46.47683 28.51194 97.80298 38.61202 48.07125 43.25741 16.09886 36.96136 31.40382 42.68726 37.4689 69.87879 38.91352 67.70818 100 37.12717 52.7336 37.29769 28.00795 0.2432444 84.32113 31.0636 54.92187 42.89676 30.57162 29.72449 45.29892 0.4679595 9.311475 26.92328 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 0.1020977 0.181758 0.1857002 100 0.2281883 0.252218 2.144953 0.2904789 0.2442537 1.047396 0.2077162 4.026066 0.6117619 0.8972287 0.8023666 0.6249781 0.2013974 0.3908971 0.2657398 2.314795 0.3208072 0.3790371 0.688481 0.6323677 0.6370279 0.3268467 0.1583723 0.4383576 0.7024317 0.2030222 0.2507156 0.2353292 0.4939719 0.796309 0.6977397 0.1802838 0.7700592 0.9225404 2.246901 2.001306 0.7081783 0.2048246 1.047719 0.4138194 0.3613324 2.263357 0.6057143 0.4729977 1.800001 0.2010832 0.3588904 0.2810303 0.3665091 10.6094 0.7158051 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 3.83799 74.21773 3.692673 100 31.0864 27.87622 34.75446 25.87287 67.26945 28.86286 26.23833 28.67908 0.9175962 43.72371 31.67276 64.0273 26.30603 40.08036 24.88963 20.676 62.7434 39.23557 22.55794 23.42002 22.64565 25.88064 62.72232 32.96115 32.89899 27.70763 23.99701 50.30252 83.82401 40.72643 20.67005 80.25101 37.75105 29.82022 29.44119 47.28264 35.92102 23.9212 23.67878 36.01823 2.725644 43.6469 23.83508 30.81851 32.27816 32.35356 29.37396 26.43809 1.310527 97.84805 39.31808 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 0.05371368 21.21949 0.04739181 0.4043078 20.31557 12.07488 13.0771 8.500895 19.76678 15.67411 8.362045 13.34006 9.621274 5.288775 17.66096 10.47526 11.05128 10.06691 20.32954 27.51427 9.94547 14.21776 10.06693 14.40818 7.504003 18.43078 25.7149 9.813633 7.764706 13.84343 22.61658 26.1973 15.63765 23.4331 25.55931 21.94817 11.53495 23.80394 52.46069 12.18833 9.234104 15.53783 17.23198 0.07930913 100 12.5186 18.90686 4.138787 11.39424 10.84981 12.87518 0.188452 4.159311 14.76608 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 12.57521 38.86841 13.79252 19.75845 17.03238 31.99412 58.77708 48.84183 18.41231 49.56597 39.64074 13.24656 100 42.73206 58.5435 33.82487 15.1366 18.19059 28.14537 16.2854 19.32792 13.31103 48.33298 26.62315 67.78261 47.76397 36.46933 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 0.1521005 17.82337 0.4613605 56.42239 13.80155 22.4225 12.3359 18.05692 15.37248 10.51177 16.10694 8.242123 8.590805 18.11007 13.73104 12.65714 14.0584 25.58426 27.38224 13.04099 14.83071 13.44178 16.2849 9.946656 20.04649 26.46894 12.06264 10.59685 15.23402 20.73828 23.21481 16.27483 25.89212 22.80144 33.42015 12.90462 29.53102 58.87588 14.95642 12.35079 16.8135 15.97286 0.2152267 100 12.5965 52.20984 9.188083 13.37083 12.12251 15.02863 0.3278594 18.74929 16.24639 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 0.8338417 20.74846 1.302408 100 22.36853 22.12713 27.7702 22.61493 30.20464 24.7088 21.91584 18.45873 0.80215 24.89779 20.10351 26.15831 24.38342 19.91422 21.20616 5.414662 31.94918 13.04195 24.67872 21.79208 24.88419 20.19077 29.46856 5.855441 19.10455 28.47718 25.59779 42.85453 28.5655 19.75399 12.18093 30.69141 11.3275 17.80674 5.522891 11.25732 19.52349 18.87259 26.20161 17.33347 1.860254 7.165932 24.77135 31.44055 23.15964 26.77742 25.67939 21.26228 0.9919511 41.68937 24.36409 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 47.62774 42.01671 34.95655 51.27439 42.1745 23.18171 39.63686 26.46041 29.56702 21.38449 29.86572 32.5767 36.97578 22.09374 38.43872 37.33899 23.28936 80.72117 23.44446 36.5691 37.76509 45.6053 30.8933 37.16011 29.08248 100 32.41908 26.02487 41.34805 45.91995 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 2.71024 4.605793 3.247455 100 5.527606 5.229005 6.398158 5.029247 5.052292 4.025351 5.061069 4.294454 3.988219 4.167176 4.420535 5.009594 4.857051 5.064401 5.143701 21.438 3.554745 4.161486 5.071568 4.95237 2.686737 2.795125 4.301592 77.66631 5.675521 3.452017 2.40678 7.560374 4.527436 4.726091 13.9214 4.803881 19.04381 4.737412 20.39678 34.6859 4.120923 4.557928 3.640302 4.728701 4.860963 50.27475 5.468786 5.394577 6.001836 5.030998 4.536182 5.430048 4.343287 72.67168 3.385242 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 47.29047 21.84671 74.33199 72.81537 64.74871 60.17645 45.54716 53.99316 55.72741 70.65902 29.13391 61.25199 48.444 85.68514 51.15001 71.81683 45.94454 50.22785 55.9522 65.43509 72.45837 60.88611 66.34177 46.36784 42.64886 63.87827 74.70599 84.69784 93.40788 47.80882 54.04332 52.96203 47.70655 24.94562 56.70078 48.21431 100 61.28985 64.42328 69.94661 51.44957 47.64787 66.70675 84.39014 68.78419 60.87784 54.41201 73.92371 55.83611 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 1.520887 3.764801 1.583951 67.50094 4.00232 4.075073 4.793885 4.033589 3.761534 4.129565 4.306149 3.274039 1.046498 3.961472 3.73774 3.705716 3.170981 5.003482 2.962638 6.876883 3.869727 4.126667 4.92395 2.676558 4.532483 2.47584 6.478936 16.13279 4.032379 2.597144 2.152545 4.241196 5.860414 4.18793 5.961043 4.081391 17.88753 4.252488 10.69669 18.02741 3.905398 3.543885 2.135713 3.822616 0.7805124 19.86718 2.814229 3.414222 4.168427 3.735613 4.484513 3.490815 1.078451 100 3.132244 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) 5.992074 21.20747 28.99013 29.83219 22.13166 16.24261 16.19417 16.77344 15.90868 20.65314 18.6731 12.84306 20.60292 26.47318 17.42631 26.93708 41.92083 17.63964 20.01441 20.16211 21.39587 20.11513 23.12971 14.95398 53.6241 23.76593 21.8136 31.28408 49.90958 19.76566 18.80521 30.35267 19.17868 59.79559 19.7162 49.57196 96.17815 20.75644 19.6252 22.86168 17.44382 100 20.93344 26.93151 17.17396 17.39088 15.88951 24.20328 16.90698 f5fd384d-e823-4920-b313-6476a1f3f0c5 Hydrogen sulfide Acid (Thiol) M000293 101 no H2S InChI=1S/H2S/h1H2 7783-06-4 ChEBI:16136 C00283 1.554896 4.687968 1.824215 100 5.512555 6.172283 5.242962 6.948788 5.541638 6.73573 7.019684 6.028217 1.699281 6.397699 6.080575 4.161408 5.968203 5.523807 5.931704 3.753485 3.798708 8.838471 6.043531 5.687148 3.509669 3.913146 4.668896 4.436065 7.349697 4.485753 3.195518 9.239038 4.599329 6.757917 4.535419 4.692356 5.255795 4.848723 4.933403 9.223522 6.635683 6.039412 5.054285 7.178954 2.662967 5.831788 7.06966 5.698833 7.162484 6.599169 7.075853 6.300974 2.671286 53.12376 4.88683 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 37.07313 52.98542 53.6133 43.66264 38.95826 35.53976 36.91789 34.09308 43.00495 42.94286 37.76427 35.9846 52.48346 35.06689 47.20734 41.87304 37.76828 41.19369 38.85686 42.73632 36.75919 43.51392 31.14778 52.40912 42.07278 43.47364 56.80498 77.70803 35.51688 41.05637 40.17672 38.26099 46.23669 39.71508 48.09584 100 44.02723 37.9818 48.10281 41.39922 54.54557 47.75406 58.38105 41.98824 39.74174 35.56824 50.38429 39.16516 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 27.29859 47.23773 25.81232 29.33764 28.54524 34.45642 18.07276 23.7225 39.89645 30.25695 31.97869 29.59478 34.47288 35.96259 28.33298 29.74632 34.62466 23.64405 21.94764 26.13839 24.10682 22.86022 40.82801 24.66394 33.54462 28.98052 31.96565 28.22734 33.4029 24.53591 30.44055 34.49519 30.82213 33.9545 29.44377 53.07471 100 36.77893 34.11384 27.34604 34.06984 0.9634863 69.852 28.47951 31.26911 24.23117 23.99018 27.18167 26.55784 28.92581 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 2.376277 1.167183 2.336812 43.75762 0.2163267 0.5347531 0.1176005 0.2853488 2.335265 0.2330267 0.6120018 0.2027847 0.01342192 1.073675 0.4867738 0.0473067 0.9162274 0.6420394 0.9375606 0.5991856 0.4277173 0.1407586 0.3701869 0.1071113 0.8890422 0.9561963 0.204202 0.120401 0.997097 0.8516496 0.9968988 0.1846283 0.5671858 0.4140158 0.7920437 1.103792 1.041647 0.06000237 0.3969652 0.8868324 0.200779 0.3628119 0.5096288 0.932398 1.261763 0.2665422 1.126825 0.3562186 1.172383 0.889958 0.3591061 0.977341 0.06428365 100 1.308327 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 88.87972 42.57274 45.33351 62.64544 71.74725 97.92142 79.42478 68.40347 50.80083 81.46468 69.58253 93.74317 52.42327 79.68855 47.72727 34.93174 95.41109 68.5013 52.28227 52.35265 61.27381 52.58295 94.14637 42.32636 65.23276 60.94524 49.58214 65.29446 93.35107 77.19964 35.82151 100 48.13757 64.17575 37.87163 77.56296 59.93333 65.10175 72.71375 42.37474 65.77075 49.6436 81.28282 80.48581 80.11985 60.13259 83.17216 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 8.704004 6.646054 13.39196 100 6.062037 5.560381 6.008404 4.228739 8.698934 5.666453 6.478955 9.207244 6.925024 8.859323 7.00381 8.759049 6.580817 5.673823 5.592105 5.136374 8.949108 7.422343 5.233547 6.672755 4.699009 5.046764 9.026475 6.053652 7.086897 6.320594 5.565955 10.49503 9.498006 8.13382 4.831315 13.88839 7.316443 6.042887 6.431532 3.867649 7.967432 5.995399 6.055458 6.174391 10.6397 6.85346 5.205259 6.477409 6.235513 4.832122 5.108112 6.141115 12.06993 75.93565 6.619039 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 2.612684 2.270931 3.293545 100 2.070657 2.335205 2.067031 2.247497 2.434845 2.095969 2.215282 2.172921 2.80897 2.523755 2.273246 2.528425 2.212929 2.183036 2.168436 2.202791 2.344021 2.494005 2.201428 2.516405 2.05055 2.241629 2.331967 2.281057 2.384112 2.134444 2.272711 3.756214 2.406408 2.298282 1.955409 2.333333 2.385266 2.315761 2.156671 2.135457 2.387053 2.166295 2.31335 2.101357 2.724449 2.146004 2.153764 2.207988 2.381801 2.01106 2.132315 2.088995 2.65806 90.91191 2.095221 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 50.89864 42.37448 38.65369 42.08062 26.63144 50.05322 30.89373 33.17288 50.12145 5.903842 46.43608 40.7043 55.12991 37.23245 38.23462 34.64152 30.36552 55.18164 41.5123 30.74368 37.06826 31.05829 35.44799 53.3977 42.01186 47.36707 37.57796 39.98911 63.26501 64.82217 55.50597 30.92877 100 50.27755 36.00262 40.81218 63.26238 43.11798 34.81483 30.03462 43.31145 0.4576688 64.73682 31.31356 39.22272 35.86134 33.7585 32.00327 46.02494 40.25281 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 2.27615 2.193927 2.29554 100 1.699786 2.182665 1.071823 1.797756 2.04482 1.515569 1.956859 1.478953 0.4145922 2.046715 1.788717 0.3536947 2.03842 2.137015 2.134808 2.453844 2.317275 1.4107 1.887393 1.09246 2.414296 2.351985 1.675347 1.405543 1.950412 2.197393 2.674847 1.651496 2.40775 1.760185 1.971859 2.120018 3.318224 0.4982293 2.131107 2.731606 1.529324 1.909604 2.205379 1.991859 2.192536 1.892717 1.914594 1.882479 2.23541 1.840049 1.699518 2.244288 0.456626 93.38541 1.843455 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 3.540913 11.24086 4.446805 100 8.888589 10.59713 8.152172 7.343173 10.35217 10.44512 9.693979 7.763285 4.868092 4.933804 9.072053 11.88058 9.66685 10.56143 6.770298 5.018598 5.343595 6.436978 9.554557 9.116755 3.340814 3.824671 8.526233 3.947929 11.02057 4.234161 3.337084 7.896782 11.02716 10.38486 8.999771 9.033534 6.007418 9.850676 7.690637 11.63445 6.693518 9.623949 4.400382 10.68291 4.963014 8.535229 10.22403 8.931869 10.91647 10.3602 10.78882 9.493287 3.662106 75.02939 6.957939 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 75.80969 28.49392 48.47586 50.25844 36.07426 86.2387 52.61796 39.27354 24.57292 78.1535 39.11699 100 29.1015 46.80072 55.18655 67.08346 53.19083 42.92228 28.89439 29.83834 50.47733 49.3715 86.36422 71.46552 48.04022 21.47532 56.72581 72.68094 61.27607 26.54234 68.35812 52.7481 54.50438 34.17506 54.00449 52.84642 54.25689 50.5894 52.5778 58.8374 23.28507 53.88368 59.45426 43.51593 36.34135 63.06658 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 2.630395 31.42225 2.768331 78.98701 9.135445 8.529687 6.23531 24.17933 26.93168 16.40512 23.72583 7.535734 3.795155 16.36778 9.349349 51.99618 9.255445 20.75 10.37175 4.982184 29.55127 43.1782 8.049406 11.07335 11.3583 10.61627 46.45418 4.160575 11.74585 8.26358 16.66251 12.08983 30.79841 21.13833 3.489174 35.06283 6.818288 11.28662 4.453304 6.550976 12.41736 8.170986 11.84711 20.05927 2.115227 4.390766 11.02665 8.046875 19.34203 23.0908 15.62649 8.763512 8.874312 100 10.04407 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 2.433072 2.081691 2.994063 100 2.172133 2.226666 1.960263 2.164267 2.188014 2.088283 2.170424 2.15526 2.918483 2.310745 2.121964 2.203656 2.215591 2.183473 1.982939 2.279533 2.120457 2.333373 2.230481 2.526389 1.961913 2.047612 2.172145 2.059817 2.225129 1.9835 2.087014 3.628061 2.151721 2.297222 1.990993 2.044983 2.464242 2.208933 2.243657 2.109416 2.275248 2.144813 2.245977 2.064965 2.853511 2.207022 1.964021 2.143992 2.38862 2.000664 2.11586 2.051934 2.821459 81.53582 1.946823 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 2.592534 100 1.410569 1.887014 5.03386 1.620808 2.384615 3.406612 1.815228 1.662474 2.669376 2.084569 2.69942 2.593495 2.70743 1.711041 1.450414 2.736079 3.535549 1.496489 2.562085 2.925649 2.951641 2.269009 2.209201 2.430813 2.698622 2.179837 3.629897 1.608567 1.308208 1.903707 1.637169 2.099428 2.511737 3.155147 3.068907 3.20361 1.749714 3.445067 2.39408 1.979777 3.290047 95.86623 3.069303 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 3.139903 2.265513 3.259973 100 2.652268 2.565922 2.428527 2.562292 2.993099 2.309427 2.491534 2.41935 3.981219 2.612581 2.224524 3.585695 2.113944 2.448815 2.003004 2.28581 2.840102 2.723588 2.379242 3.071295 1.882812 1.73925 2.839425 2.402332 2.07929 1.513452 1.878005 4.006025 2.66335 2.545609 2.091607 2.452285 2.411032 2.438909 2.329238 2.28691 2.45472 2.270482 2.53638 2.057086 2.471217 2.149325 2.48857 2.465092 2.254067 1.92062 2.448159 2.157381 3.020873 85.7739 1.925246 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 3.043542 2.198552 3.841766 100 1.649213 1.692758 1.64543 1.796137 2.39882 1.817074 1.986393 1.805897 2.99495 2.114419 1.762313 2.540237 1.945685 1.89923 1.744214 1.638694 2.209723 2.284891 1.800653 2.135515 1.584103 1.627893 2.542532 1.495319 2.142932 1.670414 1.577886 3.375804 2.28188 2.008147 1.801509 2.239179 1.935291 1.843294 1.690755 1.874113 1.773504 1.46726 1.673532 2.061828 2.670238 1.666465 2.127639 1.772241 2.382232 2.059448 2.050107 1.940862 2.632427 89.12015 1.918898 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 49.50764 48.53763 26.22422 37.55753 43.9726 48.92745 45.99932 45.20265 35.73924 67.29393 24.41809 41.55215 40.55634 63.814 43.68314 51.35178 68.78 68.00605 39.27011 31.99046 64.42371 66.69344 44.98103 28.10826 61.24611 54.44647 62.53867 72.17994 50.28954 48.13541 31.52317 51.19586 43.74319 35.1994 48.92712 100 44.00565 37.09042 52.5629 79.77757 6.542688 66.76583 54.33284 38.04841 40.17624 55.27235 40.88393 61.01796 51.0277 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 0.03305885 82.33728 2.841886 82.63564 36.91214 54.75915 58.79195 73.8588 83.10556 79.97662 70.73191 54.04632 79.12325 57.2754 98.82349 46.08834 80.54223 52.98277 21.67882 100 94.1313 55.66384 53.64884 65.97679 61.16067 96.66578 43.24635 66.09312 55.77169 68.3369 90.59607 93.53947 84.97765 25.84679 88.91921 30.0192 57.95542 25.41201 47.38079 70.08465 58.82893 65.57236 77.06978 4.420246 33.4456 60.91829 40.23038 74.87006 76.18096 70.54385 59.02172 4.760993 1.268742 56.8526 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 78.98447 74.52408 81.82246 76.7905 63.13507 63.47153 71.04398 64.40033 68.48275 72.70367 66.25558 80.06018 72.92223 77.82534 74.13289 42.41231 72.7796 73.64676 69.83445 65.00317 69.0862 77.93033 66.39951 65.42978 80.13636 69.4606 88.12543 60.55882 82.27796 81.73637 53.71928 76.99583 67.94749 68.58353 51.6738 100 75.92031 74.70058 78.94107 71.93828 59.31453 70.13827 78.19494 75.66219 71.03353 69.24138 79.85178 62.67752 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 6.789637 8.057858 9.013829 7.030325 7.414504 7.680585 8.266107 9.297073 7.735443 7.134707 7.758869 7.95535 10.72162 9.226394 7.111887 20.58852 3.466376 13.25398 7.867814 7.722707 2.884353 3.095516 8.434325 13.498 7.525973 4.497763 3.412189 14.77176 6.984048 9.122211 13.49923 7.082745 22.12859 7.022578 22.72211 5.25759 6.564309 3.281318 8.643659 0.9903784 100 8.492122 9.423071 9.308628 8.204361 7.687967 9.096256 0.6895056 6.951688 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 40.86502 48.4209 51.26765 49.83949 40.04354 30.05778 43.44735 43.98161 60.51992 52.46517 43.10025 31.5782 52.23058 46.96016 48.79231 28.39626 33.83247 38.75318 49.4441 50.20346 48.14568 49.05903 34.42815 30.27381 53.8329 56.64479 55.91306 100 35.11686 46.93857 40.44217 36.53942 31.94019 53.45652 32.95776 61.93786 55.31402 51.01755 52.84809 48.83447 32.51316 52.49003 48.04487 44.17429 47.40722 50.84976 57.49422 0.7971007 55.10811 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 16.3515 17.17163 47.20562 100 24.21652 20.72996 23.59715 26.61038 28.7647 21.62352 84.80386 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 2.425042 2.057444 2.902858 100 2.376137 2.4872 2.627162 2.457422 2.255598 2.656464 2.37689 2.673922 4.069806 2.781139 2.51884 2.79215 2.332864 2.426141 2.076297 2.719316 2.558779 2.892625 2.503118 3.139189 1.931579 2.110846 2.650185 2.688966 2.306079 2.170588 1.972618 4.45932 2.534916 2.594945 2.13382 2.249025 2.253333 2.800813 2.667307 2.018251 2.760215 2.571409 2.778159 2.148313 2.778298 2.551486 2.369638 2.514468 2.412927 2.128778 2.566463 1.874798 4.121343 81.82417 2.184964 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 3.301859 1.79852 4.283121 100 2.030984 1.998425 1.929239 2.249331 2.41325 1.879852 1.945064 2.09114 3.953416 2.540808 1.978002 2.380096 2.056653 1.894832 2.186347 1.871612 1.925467 2.161014 2.107985 2.564891 1.276753 1.525459 2.09901 2.054652 2.249794 1.789479 1.164608 3.558619 1.914467 2.15051 1.934855 2.11883 1.931474 2.360342 1.993356 1.567361 2.430347 1.97106 1.853254 1.958761 2.869852 1.985268 2.289414 2.073389 2.047056 1.972277 2.048546 1.689222 3.356049 92.52559 1.88525 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 79.35377 83.85585 93.61681 68.16262 66.16629 68.73437 64.66233 61.47811 76.8915 75.85014 55.16702 90.10315 83.29094 82.30948 79.4092 42.76147 76.41551 85.97132 67.76662 78.20154 60.53955 99.21802 78.44408 77.35883 80.96922 78.47114 87.87913 64.10105 77.9379 80.57036 44.54518 93.92642 67.67884 68.38287 55.59449 100 75.08581 79.26752 67.2365 79.92764 61.15963 63.01586 68.25748 83.04729 67.76109 58.09985 85.96201 57.83324 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 0.2998956 5.771439 0.8034365 35.97187 11.42019 12.70182 15.92406 14.89537 7.804341 10.64325 9.789021 15.09791 0.3992637 13.13672 8.953134 10.15913 21.83618 7.787536 24.12757 12.5245 9.869377 12.76697 15.41575 29.17006 16.11784 22.38037 8.287878 21.37816 13.82389 24.35521 29.43751 40.37399 8.185534 7.764051 12.56109 9.805891 100 12.07839 11.10795 21.73135 12.2578 13.51719 16.41025 9.461505 4.565383 13.57223 15.0745 14.94595 9.173048 11.27217 10.03762 14.25608 1.539399 12.67916 28.15104 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 2.975696 2.892858 3.328078 100 3.804997 3.939457 3.966796 4.246537 4.389273 3.834149 3.121003 4.717712 4.928598 3.297234 3.890991 4.214375 3.963949 8.90429 4.635229 4.174747 3.46447 3.072086 4.386274 4.673463 4.395049 3.63484 3.37363 4.375675 4.550675 4.046911 3.423828 5.793672 3.709425 3.43864 4.254977 3.649237 2.624075 5.165213 3.925868 3.752767 4.352675 3.496557 3.891439 3.960754 2.809575 4.601293 4.197492 3.157782 4.57468 3.39538 4.174445 4.285151 4.762724 94.60986 3.887606 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 17.96856 37.81234 31.61974 30.92578 26.28403 4.643798 29.88265 22.69116 51.18669 19.20843 24.70707 48.06193 32.58605 16.94494 25.41649 26.52115 24.2133 41.46698 37.25136 66.6012 18.00477 17.42951 40.25739 47.2038 23.50072 29.29583 25.97281 100 19.42893 28.97567 21.18312 19.61886 17.52468 49.76128 29.52491 39.70586 34.88509 25.4555 37.07322 20.41569 39.68135 19.22003 24.93861 18.09674 18.87054 30.48038 21.29302 14.59501 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 38.94326 40.40932 28.15241 30.5693 24.72395 31.55398 29.31212 21.54595 26.60979 25.98575 24.33256 30.20502 28.86011 27.36398 28.89551 36.8087 31.3486 28.35359 26.14073 27.9253 25.36148 26.87152 25.361 39.33055 34.48552 25.03386 30.99382 42.61955 36.32057 32.44249 38.22148 38.2936 28.90108 26.52056 34.67525 72.6405 27.64036 28.44544 28.47018 31.22568 100 30.17263 32.67128 24.45277 27.62277 22.49958 29.07523 30.8997 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 3.21559 2.871928 100 2.089373 2.421919 20.96218 19.07343 11.74502 11.06214 9.41232 6.16698 15.61808 10.39306 1.130853 15.20545 10.47715 18.73179 7.11104 23.54313 7.895583 11.18426 19.23514 36.3069 31.50129 1.207731 25.05257 14.0498 20.55302 38.5565 27.12204 2.341037 9.888498 10.65639 2.053252 8.33453 6.566743 2.443347 4.029799 19.06216 23.75769 39.30098 8.367861 2.679308 2.557648 16.42808 3.129661 9.007091 7.177801 9.481292 7.052717 0.2270701 78.1568 13.08759 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 11.57001 1.720797 100 1.403419 3.632751 1.292065 1.421557 1.626659 3.031057 1.750805 1.283736 1.9049 2.468377 6.023073 5.735298 5.678261 7.505471 10.42155 5.273657 6.645171 1.259527 1.406136 2.120186 2.593542 2.44537 5.364247 7.406378 1.472961 1.991091 7.988723 1.455611 1.772194 1.372364 1.610558 1.36241 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 2.806678 1.916115 3.505895 100 2.204928 2.344921 2.081431 2.237522 2.212916 2.085696 2.201715 2.170033 3.822827 2.30277 2.206975 2.627736 2.05867 2.191409 1.944696 2.124562 2.054856 2.443503 2.257881 2.674299 1.585084 1.76108 2.249345 2.020133 2.209547 1.830639 1.746275 3.856989 2.139081 2.300986 1.899349 1.967371 2.286302 2.292405 2.354005 1.934092 2.271991 2.141739 2.06239 2.003287 2.770107 2.239551 2.054685 2.292495 2.265609 1.896724 2.203437 1.924267 3.665234 91.76849 1.84186 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 3.00172 1.902102 3.735659 100 2.127701 2.292125 1.988785 2.069448 2.216785 1.936538 2.121382 2.174685 3.200229 2.273764 2.088422 2.293038 2.200022 1.940342 1.996728 2.008464 1.732374 2.28993 2.222077 2.569546 1.343632 1.516711 2.090553 1.881246 2.296463 1.673931 1.444505 3.75527 1.989901 2.130667 2.013264 1.995438 2.386897 2.190529 2.169154 2.04721 2.048605 2.05231 1.680838 1.982653 2.981888 2.137563 2.178092 2.216558 2.15424 1.971673 2.037067 1.98229 2.961793 96.46564 1.889945 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 3.203941 2.281266 3.842989 100 1.767157 1.869398 1.889667 2.051136 3.074111 1.818542 2.142144 1.853441 3.968708 2.475446 1.802677 2.644232 2.02424 8.286708 2.146489 1.906235 2.046459 2.342696 1.870752 2.454587 1.799343 2.0359 2.376312 1.892681 2.389807 2.083904 1.760936 3.336525 2.210745 2.06974 1.855307 2.506972 2.228213 2.246053 1.853169 1.594931 2.103647 1.858116 2.046787 1.950683 3.515948 1.672171 2.290102 1.875828 2.298606 2.099563 1.916433 1.791506 4.441348 94.49488 2.391438 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 0.5957046 22.74611 0.4805002 100 17.1666 18.33921 13.43531 20.51977 26.57842 22.28684 18.4341 17.88109 21.19307 21.41651 23.40669 19.2863 21.42564 19.12757 7.724324 26.08568 21.96027 18.00042 17.79538 15.16242 18.57725 23.27831 5.327184 18.24989 19.39697 19.00667 23.17741 25.83407 21.09553 8.333458 25.9943 7.448746 19.46376 7.012741 11.0653 24.52697 17.02494 21.22212 20.99906 2.084639 6.791551 22.26828 19.06277 24.61615 21.3982 20.25114 20.87417 20.82574 21.93971 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 1.927122 1.2445 2.063906 46.4548 1.89483 1.696152 2.036965 2.287951 1.664227 2.051942 1.352957 2.371003 2.117004 1.856135 1.752446 2.27858 1.379692 1.452795 1.885042 3.116693 2.195015 2.675476 1.978169 3.150843 1.255513 1.155463 2.62177 3.457144 1.711825 1.493886 1.17107 3.947737 2.021834 2.048714 2.214266 1.395233 2.587439 2.716207 3.626762 5.520044 2.305659 1.87839 1.750302 1.24063 1.08041 4.681205 1.913087 1.892633 1.302377 1.375364 1.995584 1.116679 2.708437 100 1.590243 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 11.3181 15.13962 15.00431 27.93423 39.77728 16.65085 16.89405 13.08304 13.8763 22.30769 24.69516 8.828108 27.76842 15.86794 42.9506 22.25657 49.37806 17.34024 15.58042 31.81908 77.76868 70.3429 7.900117 55.37844 19.83837 59.79484 100 70.2866 10.6088 11.49697 17.47562 9.333982 18.37742 16.85448 9.510971 21.45192 44.51072 35.04705 96.56004 14.94415 13.50987 19.83906 15.27354 19.29276 14.90243 16.76058 14.04664 25.70825 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 1.380334 2.133892 1.651263 31.84096 47.78279 42.2034 22.51493 13.48693 2.701131 4.720503 15.77464 30.13809 1.172133 5.744345 9.19922 1.165854 34.30957 4.551902 31.97127 24.83941 2.317773 4.648276 27.35125 35.90073 9.110579 9.120039 1.108143 21.47074 20.12024 13.73482 23.43863 100 1.10245 5.661528 21.52921 1.577875 36.24574 15.40957 35.68246 53.4929 8.016969 16.32019 10.22694 6.1728 1.252818 42.77657 22.32619 39.28643 6.924367 9.491205 10.36515 28.62805 1.312958 33.57774 8.355966 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 1.840258 3.246266 1.412623 100 2.259041 2.674532 2.449597 2.511433 3.439234 2.411206 3.651285 2.560305 3.151545 2.458094 1.470844 2.245786 3.204539 2.395785 2.427185 4.472997 2.769932 3.006188 3.19187 2.343864 2.478901 4.238684 2.713984 2.832749 2.121156 2.249701 4.185318 3.743288 2.499608 2.237614 3.70083 2.190176 2.819681 2.266323 2.19676 2.958879 2.671774 2.493066 2.642105 2.006708 2.423077 2.724576 2.083978 2.886589 2.412536 2.78659 2.731054 0.8945053 62.96603 2.731 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 39.33944 52.18684 30.56744 46.48189 69.84133 21.27449 50.31074 55.99488 42.18264 46.70312 33.51326 82.23414 42.45213 38.90171 39.94011 20.40622 40.79409 100 40.86877 53.63778 41.32502 28.86646 81.14222 10.1692 35.84067 44.64281 53.08311 84.63203 35.55236 46.35726 24.25352 52.69447 28.19779 38.79692 20.37005 31.63217 52.87552 31.11791 55.54603 41.47021 15.9809 40.32209 52.53764 55.7369 58.73184 46.06062 34.91168 23.55491 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 0.1635638 71.94845 25.59032 57.92173 59.44503 53.05296 63.46515 59.7568 54.08489 59.22455 0.1314513 86.30656 63.69119 82.83708 62.03212 66.29805 62.75788 62.04357 77.47822 77.35492 59.46148 67.59169 52.97164 61.55492 82.07247 61.29366 74.42506 57.55509 55.52357 100 70.95697 66.69987 57.71926 77.32585 70.20485 70.72243 62.88237 54.06714 64.71465 53.75015 59.88929 65.05267 0.2773721 58.76128 63.46066 58.81818 80.15988 56.88461 57.56534 55.1865 1.010026 10.84338 70.4623 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 44.60869 29.89209 12.98256 9.446653 8.585776 12.28967 30.86418 31.33395 10.30695 8.884566 31.49803 11.05458 100 8.305155 24.79185 12.92963 0.7744244 41.45426 76.85196 8.53291 9.839475 5.847774 8.223674 56.54447 0.5782261 11.0487 9.052974 11.82665 20.47458 38.1142 33.53138 0.4481735 50.96016 0.6919215 18.38845 0.4958499 0.4019314 22.1615 5.439625 10.91285 32.66286 0.7443426 0.3675966 10.95615 13.1888 24.73538 24.60286 19.49856 8.757233 0.6511998 16.98656 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 1.597978 4.298379 2.447774 100 2.863198 4.207204 3.016067 3.418248 3.534107 3.76387 3.842974 2.866112 2.464334 2.914808 3.394178 4.182668 3.803863 4.25342 3.660846 3.289255 3.323005 2.374886 3.7507 3.454512 2.833661 3.500546 2.967834 2.286995 3.911873 2.70962 3.108459 3.409143 3.976112 3.601218 3.316108 3.306164 2.973984 3.662619 3.240146 3.507062 3.953875 3.384017 3.800679 3.426117 3.134516 3.443281 3.407917 4.302269 3.661882 3.565314 3.785505 2.336893 53.62829 3.46555 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 3.215894 4.239103 16.2158 14.33947 20.97217 36.45849 5.485623 12.93694 10.57342 15.50704 19.27775 18.64378 4.160404 21.71692 9.611585 36.78134 17.06042 25.92211 16.84034 15.47094 37.80661 62.6517 64.5686 3.472359 35.38677 14.41849 51.13692 90.85273 69.96847 3.937396 10.11367 14.99421 2.98491 15.12103 17.4276 9.723852 18.17036 38.01133 37.19427 100 8.935122 0.1036753 11.22918 16.42973 14.78096 9.578547 9.213843 12.12309 12.62914 0.1637682 20.37454 16.59023 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 11.75022 37.07372 31.08382 24.8847 23.36983 11.45168 16.12214 21.53766 32.766 22.88345 22.25925 16.70173 31.40867 16.80742 32.45715 56.93958 19.42137 29.14984 25.59884 33.33344 21.08762 23.38288 13.71976 50.62513 22.49422 23.39936 26.34549 29.26804 14.23133 16.99353 37.11787 15.14234 43.68916 23.6752 54.13754 100 21.14997 26.6884 25.70577 23.35557 3.088684 57.93213 30.14715 33.25885 21.81157 19.97896 13.85637 22.61854 2.144881 20.07565 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 60.76358 34.27666 38.51648 26.0894 34.70359 38.49173 38.37962 37.71863 43.70306 42.91969 35.95653 59.94474 44.76563 35.40075 48.41951 32.37248 55.28446 35.32489 38.58068 49.20441 34.00667 32.25255 67.95201 43.26643 44.57903 48.49212 41.21077 100 58.82671 41.90554 42.06367 63.92099 26.44092 36.7095 34.08996 69.97608 34.55797 28.32412 45.15234 42.64715 25.64352 42.82787 31.07399 43.92686 45.979 46.53561 39.65514 47.35663 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 3.585902 3.453776 4.008716 87.09412 2.005054 2.774443 2.157045 1.393138 3.06552 2.068164 2.560698 2.023369 2.162933 2.224255 2.059658 4.309594 2.871515 3.26671 1.718572 1.82288 1.438322 2.417478 2.544155 2.590775 0.7995854 0.8142818 3.748377 0.7001614 2.954756 0.2788526 1.275514 3.700188 3.816239 3.006377 2.131761 3.898492 2.696197 2.293635 2.621874 0.6487456 1.974004 0.6062926 3.013574 2.254021 2.561028 2.474587 2.507361 3.212025 2.926061 2.754 2.560133 2.240771 100 1.62509 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 100 42.78381 49.8842 44.60596 47.20636 89.55845 61.46272 56.82943 41.70614 71.48211 41.38181 92.21654 50.97871 68.36726 44.12907 16.17641 82.70029 76.971 41.77258 39.36906 42.58603 46.61486 81.42091 25.88264 69.25681 48.83662 52.22932 67.28136 92.35517 68.63663 30.34519 94.06096 37.12651 44.73941 22.61009 47.08017 56.60189 42.34558 40.76428 76.18908 35.5845 45.86336 41.2784 61.5545 63.74742 52.08027 51.80829 63.54189 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 70.65501 21.79773 26.84062 38.87494 95.05719 71.21565 50.5999 37.45088 23.41017 63.95371 25.47134 100 23.43138 50.54388 35.56863 11.92058 81.5446 79.48426 14.26848 19.33292 40.57922 32.09383 83.59546 17.13828 45.27055 16.49689 51.2233 78.48788 60.8921 57.92819 12.24257 76.21287 14.0614 23.42815 8.133013 60.24528 34.16674 32.06187 74.90948 8.949599 33.37617 45.48711 34.90002 54.4971 47.85728 42.46529 42.55342 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 13.96181 25.62862 24.23359 25.64251 13.32987 11.85274 10.89579 15.64508 19.5825 14.04609 12.50214 31.0979 9.347909 28.53424 82.00881 12.78535 20.19159 18.04302 25.69388 17.91536 48.53695 20.71273 29.62739 22.80925 32.46855 13.44135 50.85942 16.72432 37.90445 13.16324 62.62988 100 14.77191 19.02317 21.11432 12.10965 98.60793 19.7357 34.99857 15.87518 21.05855 15.71335 22.84304 21.45149 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 2.882436 0.2140985 2.961653 100 0.1232345 0.05487216 0.2293738 0.1070996 0.6209652 0.04796441 0.1427449 0.2658251 1.302283 0.8340824 0.1446226 0.1649967 0.1994339 0.06078994 0.1826372 0.2460184 0.1646904 0.7521913 0.08393737 0.1938261 0.1097006 0.07643957 0.7211495 0.2871541 0.1794289 0.160151 0.08579881 1.260152 0.1330198 0.1035366 0.2132922 0.6371505 0.8434191 0.09704158 0.1477395 0.1054894 0.1906968 0.04143471 0.03542709 0.1365102 1.781324 0.1492416 0.1886529 0.09766624 0.2940361 0.159673 0.1598026 0.1471574 1.507642 74.54536 0.2173679 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 11.73552 65.89465 11.83134 54.72386 55.10091 42.85412 40.96207 71.25139 46.99364 46.70392 64.47087 10.10795 60.04235 53.11571 70.97836 60.86216 52.28939 51.8618 28.40392 69.12562 50.9526 45.68135 50.71992 43.26467 46.75531 63.18447 36.06883 57.68443 52.95627 60.70976 89.13498 76.17348 62.86881 33.07508 100 43.10705 48.71618 34.69183 35.31965 56.4879 48.50062 47.20398 59.26995 12.81188 40.57558 53.91077 53.68256 56.05472 50.65269 49.79749 63.05716 14.02331 53.74373 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 0.8186845 4.37107 1.102502 100 3.717214 4.985641 3.247051 3.621074 2.76634 3.594944 4.087196 3.900273 4.193838 4.102565 2.047989 4.478261 4.680579 4.366762 4.939024 3.861348 3.144085 3.750639 3.010824 4.128296 4.042468 3.12284 4.015155 4.437891 4.08864 4.547338 5.06369 4.334345 4.208484 4.382039 4.303863 5.569925 2.748054 5.237967 6.764904 3.664647 3.762818 4.390193 4.343597 2.34897 4.302623 4.462937 4.348302 4.750408 4.146863 3.698672 4.676424 0.6105661 23.59802 3.852792 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 83.97269 25.54257 39.35946 53.778 37.28199 68.15987 58.17972 35.12849 34.6472 83.37009 45.01682 96.99026 28.36883 61.66263 39.94967 14.14942 81.9799 52.29668 32.19506 27.25533 26.10324 37.0759 71.68616 84.1022 60.21202 32.24759 29.84803 49.46469 100 59.40807 24.23747 90.78104 54.18071 42.24523 27.24992 39.11466 57.02397 44.71385 28.4488 54.24772 62.45991 28.31884 35.16958 48.64337 35.49344 41.84369 32.48226 56.87601 39.44779 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 2.342918 1.469714 2.465797 52.46006 1.323442 1.606691 0.8817606 1.134621 2.227746 1.091417 1.434007 1.205815 1.055598 1.727122 1.417616 1.142846 1.739581 2.040382 1.59648 1.367341 1.13206 1.60165 1.257113 1.327297 1.306978 1.220323 1.207401 1.119915 1.759615 1.154056 1.339769 1.968963 1.561653 1.413426 1.466955 1.410481 2.041528 1.174221 1.359848 0.9777919 1.34236 1.089384 1.47818 1.550438 1.285003 1.79157 1.274163 1.692361 1.740524 1.271769 1.778468 0.7419643 100 1.554608 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 55.40531 49.95458 59.7725 53.20272 56.48092 48.34547 63.90234 69.77441 66.10118 54.88737 52.40403 64.99356 50.4531 57.47131 43.16267 67.45007 59.23395 58.70015 53.94595 100 57.22274 42.91232 67.11086 70.48827 72.61247 56.91005 39.37956 61.3973 59.52982 44.44305 56.04961 51.07677 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 13.15228 68.44218 52.44459 85.69865 21.47449 13.88991 29.81319 61.70589 26.07964 33.92409 10.41753 14.0712 96.00997 33.7836 35.17918 83.56145 22.47045 30.98757 36.75216 27.63559 57.71261 58.29491 9.17673 81.9186 14.10157 49.11607 45.1126 15.82363 12.21942 17.33473 22.01304 23.49122 100 27.64205 22.8622 60.26557 32.94593 33.01994 56.12638 25.91886 64.80045 22.45483 31.86583 30.61973 23.19261 11.96794 77.94952 33.39005 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 42.87147 33.4928 63.24474 19.42824 62.61662 43.2514 60.47595 58.54129 58.99479 67.80907 57.41833 46.98974 71.08061 57.25895 81.31329 59.69406 58.16067 69.11191 59.41762 67.16814 68.73904 72.86726 37.42074 55.16205 74.36681 67.29759 83.44097 100 49.61009 62.35238 60.84724 41.67 55.49581 56.62254 48.52588 94.74912 67.59185 58.02538 58.52211 59.97297 53.67402 66.22315 20.29589 62.20847 60.10424 57.00789 66.8431 62.25824 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 10.76998 51.28625 53.46722 32.478 25.45601 9.496104 18.39955 24.12466 45.62954 0.3494923 20.19209 30.2428 9.805247 56.00995 17.15297 54.82132 32.72812 9.202261 24.34863 41.47336 51.52927 28.72337 33.18285 7.746563 30.37183 36.16365 42.83073 52.93455 100 10.33029 20.8891 33.73529 9.359768 36.0533 36.44473 38.18059 50.14104 32.7445 33.94248 44.37148 23.59911 28.85095 44.75008 51.13795 27.5089 26.26368 23.25714 48.57874 18.32619 29.46872 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 3.925824 2.103684 5.156668 1.460497 1.932932 6.01145 1.74632 1.074709 1.414296 13.48741 2.637548 1.14906 29.52329 1.510262 1.418496 4.367456 3.403017 1.512517 3.10136 6.432928 0.9946542 1.223 3.342078 3.527076 1.360262 2.773358 6.575442 2.450424 1.047349 1.098105 1.383083 1.152862 1.441422 34.83049 100 2.152765 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 21.97686 96.37802 43.25937 45.8926 54.20512 57.4544 94.87495 72.04746 57.33907 52.89484 72.84805 54.41776 80.39265 47.54755 73.20666 43.22139 54.30439 100 66.42954 56.0817 46.06639 58.19007 55.43086 83.81358 44.26704 56.76999 54.81385 49.02696 41.45885 98.07965 75.70504 49.46605 98.90475 33.66669 51.04006 51.62899 92.62026 61.95898 55.10574 58.9572 75.88404 16.67313 79.5595 62.96668 54.58812 57.79174 63.58026 67.98676 50.7357 24.06298 75.10377 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 7.206546 93.97322 5.882664 56.93954 3.816573 8.376344 6.51303 5.808892 0.8335239 4.302345 11.45789 2.924926 5.399053 4.334598 4.050992 7.176908 10.36593 5.805673 3.595035 1.320666 6.360481 4.179166 1.344262 4.474992 1.987963 5.935948 6.343154 100 5.146215 6.757322 26.59274 5.747382 18.98431 2.274155 16.65243 47.40121 2.517989 3.653484 13.68301 2.448092 88.7568 5.173973 78.9297 6.195548 4.203303 5.293025 3.047353 8.229259 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 11.18895 9.937862 12.82947 10.6134 13.94241 9.531813 11.95368 12.64243 12.51849 14.27634 12.01805 12.31601 15.9627 13.36012 15.70372 47.37498 12.34887 15.75163 12.62636 14.7564 13.8468 12.48271 12.44018 60.06953 12.58966 12.802 17.65165 23.73631 12.70389 11.4859 22.89865 11.18927 34.84205 10.38351 39.24636 82.30376 14.09211 11.99726 16.30226 12.87561 1.411519 100 12.80105 12.4792 15.24716 12.1111 11.42545 12.68034 13.18584 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 28.21132 14.96349 15.86056 45.81037 58.73806 50.42418 44.13959 33.85837 23.6902 34.49445 33.83142 34.9291 23.22239 47.41209 36.94114 15.42111 100 44.67725 31.55668 32.26432 81.6129 63.20652 35.112 78.1526 21.93761 43.24233 78.52779 58.92545 41.88037 40.94646 7.064284 25.48516 3.540682 30.7943 6.147946 11.64824 50.54208 38.76633 72.73367 31.20821 16.12806 29.48182 9.041993 20.33626 27.00027 26.48956 25.7334 16.74623 21.57323 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 50.34068 64.36897 48.24688 40.17814 53.52867 49.04794 43.12289 57.52879 41.04874 48.46643 34.47787 45.96815 46.20541 36.4931 52.67086 49.6734 50.96266 57.65696 39.34675 41.82927 44.9347 48.56053 37.49352 31.94026 51.42754 38.73446 60.09836 58.92971 52.14242 52.13501 57.9063 55.12918 35.78409 34.32462 44.65456 100 45.57265 43.61563 48.87126 60.37596 57.37339 54.16937 49.80204 37.63435 42.54134 37.93867 54.83375 49.22728 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 3.24159 4.804002 3.340512 87.68617 67.43518 41.16893 16.33548 38.73215 4.548474 14.65131 25.54862 35.97495 3.276363 17.01548 19.92174 6.142146 42.7092 15.09525 47.50808 25.17751 4.646785 48.10722 32.57405 44.0754 14.75733 19.6206 4.298447 30.60768 28.5154 31.02477 40.72561 83.59101 4.37379 17.90854 22.06588 3.995355 22.86437 27.65611 12.39748 24.04313 25.54406 28.22346 24.62142 14.82097 3.501898 41.56701 40.19081 37.28313 27.4535 23.82358 17.39436 31.96598 3.49896 100 14.18103 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 59.70537 6.650912 5.16329 70.64432 84.63692 48.14457 92.10144 73.59388 48.24668 79.22535 53.56552 61.18336 37.25675 85.59457 24.99603 41.52306 100 51.50728 75.91417 54.50903 94.99976 76.18156 70.31506 4.125744 61.49381 69.01245 63.54996 47.36906 90.89565 76.78608 39.72273 58.89181 35.90355 51.26428 38.35771 50.1104 49.02433 59.10381 90.4946 75.67046 15.33216 54.55544 47.43557 63.63174 73.25881 89.50169 56.35851 52.06038 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 36.2344 34.85081 31.4023 30.38827 37.02867 37.72287 23.78884 26.51915 36.2708 30.33337 42.80182 29.56385 31.65522 31.76589 30.8447 52.00315 34.82378 33.98166 27.13624 73.04828 32.87395 35.62168 50.02585 30.5489 40.54747 100 35.72422 39.21669 32.07987 53.1284 38.3284 30.75026 30.15498 27.28303