TagList 6308if diego sanchez lotus A Amount [g(FW)] (keep empty) 0.0603 0.058 0.0612 0.0609 0.0615 0.0614 0.0609 0.0614 0.0597 0.0605 0.0607 0.0612 0.0613 0.0606 0.06 0.0605 0.0603 0.0612 0.0589 0.0605 0.0602 na 0.0611 0.0616 0.0605 0.0615 na na 0.0602 0.0589 0.0607 0.061 0.06 na 0.0606 0.0608 0.0606 0.0611 0.0595 0.0617 0.0618 0.0613 0.0604 0.0614 0.0607 na na 0.0606 0.0598 0.062 0.0616 na 0.0595 0.0594 0.0613 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 5/13/2026 12:27:38 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) 11 43 58 47 55 44 26 8 23 45 6 49 54 56 13 18 40 22 53 25 28 60 20 39 24 46 3 35 14 27 19 21 12 4 5 41 50 31 48 57 42 30 32 9 7 36 59 15 29 52 17 37 10 38 16 Chromatogram-Name 6308if_11 6308if_43 6308if_58 6308if_47 6308if_55 6308if_44 6308if_26 6308if_8 6308if_23 6308if_45 6308if_6 6308if_49 6308if_54 6308if_56 6308if_13 6308if_18 6308if_40 6308if_22 6308if_53 6308if_25 6308if_28 6308if_60 6308if_20 6308if_39 6308if_24 6308if_46 6308if_3 6308if_35 6308if_14 6308if_27 6308if_19 6308if_21 6308if_12 6308if_4 6308if_5 6308if_41 6308if_50 6308if_31 6308if_48 6308if_57 6308if_42 6308if_30 6308if_32 6308if_9 6308if_7 6308if_36 6308if_59 6308if_15 6308if_29 6308if_52 6308if_17 6308if_37 6308if_10 6308if_38 6308if_16 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 "Diego Lotus ""A"" , fortsetzung" na na na 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 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) 43 40 49 20 28 47 4 22 31 6 8 34 21 35 9 44 19 24 14 45 18 bl 7 10 12 38 13 bl 1 bl 3 16 11 3 17 2 bl 2 1 26 41 39 27 42 33 32 46 29 15 bl 4 bl 6 23 25 7 37 bl 5 36 5 30 Cultivation (greenhouse, fiel, phytothron.....) 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 na na greenhouse greenhouse greenhouse greenhouse greenhouse na greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse na na greenhouse greenhouse greenhouse greenhouse na greenhouse greenhouse greenhouse Department_GMO_ID na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na Experiment 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 6308 Experimentator (your name) Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Expression_Strength_Ranking na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na GC-Method varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 GMO_ID na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na GMO_Name na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na GMO_Remark na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na Group (working group) AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka Line_Name na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na MS-Method varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 Optic-Method test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test Organ_Name shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot na shoot shoot shoot shoot na na shoot shoot shoot shoot shoot na shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot na na shoot shoot shoot shoot na shoot shoot shoot RAWNAME 6308if_11 6308if_43 6308if_58 6308if_47 6308if_55 6308if_44 6308if_26 6308if_8 6308if_23 6308if_45 6308if_6 6308if_49 6308if_54 6308if_56 6308if_13 6308if_18 6308if_40 6308if_22 6308if_53 6308if_25 6308if_28 6308if_60 6308if_20 6308if_39 6308if_24 6308if_46 6308if_3 6308if_35 6308if_14 6308if_27 6308if_19 6308if_21 6308if_12 6308if_4 6308if_5 6308if_41 6308if_50 6308if_31 6308if_48 6308if_57 6308if_42 6308if_30 6308if_32 6308if_9 6308if_7 6308if_36 6308if_59 6308if_15 6308if_29 6308if_52 6308if_17 6308if_37 6308if_10 6308if_38 6308if_16 RAWNAME (keep empty) 6308if_11 6308if_43 6308if_58 6308if_47 6308if_55 6308if_44 6308if_26 6308if_8 6308if_23 6308if_45 6308if_6 6308if_49 6308if_54 6308if_56 6308if_13 6308if_18 6308if_40 6308if_22 6308if_53 6308if_25 6308if_28 6308if_60 6308if_20 6308if_39 6308if_24 6308if_46 6308if_3 6308if_35 6308if_14 6308if_27 6308if_19 6308if_21 6308if_12 6308if_4 6308if_5 6308if_41 6308if_50 6308if_31 6308if_48 6308if_57 6308if_42 6308if_30 6308if_32 6308if_9 6308if_7 6308if_36 6308if_59 6308if_15 6308if_29 6308if_52 6308if_17 6308if_37 6308if_10 6308if_38 6308if_16 Remark (to treatment, short description) Salt stress 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 Salt stress Salt stress Salt stress na Salt stress Salt stress Salt stress Salt stress na na Salt stress Salt stress Ctrol Salt stress Ctrol na Ctrol Salt stress Salt stress Salt stress Salt stress Salt stress Salt stress Salt stress Salt stress Salt stress Salt stress na na Salt stress Salt stress Ctrol Salt stress na Salt stress Ctrol Salt stress ReplicaGroupId 6308if_11 6308if_43 6308if_58 6308if_47 6308if_55 6308if_44 6308if_26 6308if_8 6308if_23 6308if_45 6308if_6 6308if_49 6308if_54 6308if_56 6308if_13 6308if_18 6308if_40 6308if_22 6308if_53 6308if_25 6308if_28 6308if_60 6308if_20 6308if_39 6308if_24 6308if_46 6308if_3 6308if_35 6308if_14 6308if_27 6308if_19 6308if_21 6308if_12 6308if_4 6308if_5 6308if_41 6308if_50 6308if_31 6308if_48 6308if_57 6308if_42 6308if_30 6308if_32 6308if_9 6308if_7 6308if_36 6308if_59 6308if_15 6308if_29 6308if_52 6308if_17 6308if_37 6308if_10 6308if_38 6308if_16 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 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 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 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 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 ende 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 2 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 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 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos 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 ende 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 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 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 3 von 3 SAMPTEXT ai 75 mM NaCl ai 50 mM NaCl ai 75 mM NaCl 100 mM NaCl 150 mM NaCl ai 75 mM NaCl Ctrol 150 mM NaCl ai 25 mM NaCl Ctrol 50 mM NaCl ai 25 mM NaCl 100 mM NaCl ai 25 or ai75 mM NaCl ?? 50 mM NaCl ai 75 mM NaCl 100 mM NaCl 150 mM NaCl 50 mM NaCl ai 75 mM NaCl 100 mM NaCl blank 50 mM NaCl 50 mM NaCl ai 50 mM NaCl 50 mM NaCl blank blank 100 mM NaCl 50 mM NaCl Ctrol 100 mM NaCl Ctrol blank Ctrol 150 mM NaCl ai 50 mM NaCl ai 50 mM NaCl 150 mM NaCl ai 50 mM NaCl ai 25 mM NaCl ai 25 mM NaCl ai 75 mM NaCl ai 25 mM NaCl 100 mM NaCl blank blank 150 mM NaCl 150 mM NaCl Ctrol ai 50 mM NaCl blank ai 50 mM NaCl Ctrol ai 25 mM NaCl SAMPTEXT (short differentiation to other samples) ai 75 mM NaCl ai 50 mM NaCl ai 75 mM NaCl 100 mM NaCl 150 mM NaCl ai 75 mM NaCl Ctrol 150 mM NaCl ai 25 mM NaCl Ctrol 50 mM NaCl ai 25 mM NaCl 100 mM NaCl ai 25 or ai75 mM NaCl ?? 50 mM NaCl ai 75 mM NaCl 100 mM NaCl 150 mM NaCl 50 mM NaCl ai 75 mM NaCl 100 mM NaCl blank 50 mM NaCl 50 mM NaCl ai 50 mM NaCl 50 mM NaCl blank blank 100 mM NaCl 50 mM NaCl Ctrol 100 mM NaCl Ctrol blank Ctrol 150 mM NaCl ai 50 mM NaCl ai 50 mM NaCl 150 mM NaCl ai 50 mM NaCl ai 25 mM NaCl ai 25 mM NaCl ai 75 mM NaCl ai 25 mM NaCl 100 mM NaCl blank blank 150 mM NaCl 150 mM NaCl Ctrol ai 50 mM NaCl blank ai 50 mM NaCl Ctrol ai 25 mM NaCl SORTING (keep empty) na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na Species_Name (ara,potatoe,yeast....) Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu 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 na na Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu na Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu na na Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu na Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Substrate (hydroponic, 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 na na soil soil soil soil soil na soil soil soil soil soil soil soil soil soil soil soil na na soil soil soil soil na soil soil soil Tray-No 11 9 24 13 21 10 26 8 23 11 6 15 20 22 13 18 6 22 19 25 28 26 20 5 24 12 3 1 14 27 19 21 12 4 5 7 16 31 14 23 8 30 32 9 7 2 25 15 29 18 17 3 10 4 16 Treatment (light, fertilzer...) 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 na na BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 na BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 na na BD+N2 BD+N2 BD+N2 BD+N2 na BD+N2 BD+N2 BD+N2 Vial-ID 43 40 49 20 28 47 4 22 31 6 8 34 21 35 9 44 19 24 14 45 18 bl 7 10 12 38 13 bl 1 bl 3 16 11 3 17 2 bl 2 1 26 41 39 27 42 33 32 46 29 15 bl 4 bl 6 23 25 7 37 bl 5 36 5 30 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 49.32832 33.50641 69.38047 62.61313 32.41592 55.04757 48.66608 97.22524 87.74739 63.12817 60.2637 40.67354 90.8146 62.14324 63.79076 64.80344 29.68672 28.2634 35.43481 36.53488 25.98409 26.19112 45.62214 48.31337 87.91506 100 48.62742 89.0431 31.80976 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 26.86987 4.688621 42.23944 10.60253 3.993717 39.06913 4.305805 1.342248 3.773181 3.382856 7.829934 3.188043 3.792498 100 5.227597 42.9246 4.600763 12.90574 5.313342 49.99399 8.091669 4.806938 4.610734 9.410539 4.24347 13.45262 8.237503 3.721258 10.47131 2.962406 3.700555 9.138596 5.593114 5.308712 4.30084 8.855818 4.964035 3.602025 41.80143 3.980172 10.0644 6.017159 13.93246 3.403061 5.711927 17.04579 2.311586 4.409339 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 68.98479 34.62206 35.04076 40.63072 40.96202 28.61986 26.53903 100 31.38141 19.60067 43.03627 26.19723 37.82985 38.49863 38.19486 47.182 44.5484 53.12383 24.51575 34.98119 41.57565 19.31816 33.85585 37.72353 43.87082 27.28718 20.02268 14.59921 44.09252 35.49253 36.6955 35.67963 30.62976 19.83775 29.34536 38.66777 45.49099 33.79584 28.93071 40.17797 54.26406 59.78539 63.06242 64.60067 53.51484 14.57389 16.86406 45.44347 35.62862 20.988 46.38287 15.39694 48.62472 28.77511 32.69797 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 14.34435 23.8567 11.66564 13.38608 22.21705 6.985739 100 18.1731 35.04139 83.30936 18.62867 36.28455 17.66597 19.0302 23.8898 11.67458 15.94813 15.51782 21.1766 9.076319 17.33264 0.3526686 21.86138 20.57793 18.92973 25.38202 0.1419242 0.08439276 13.17817 15.66754 80.91885 15.48772 75.10419 96.79218 14.95494 21.89177 21.75796 12.19929 18.04513 26.60541 41.93845 5.665974 35.16159 11.07118 1.200689 17.84435 16.95632 88.79475 22.75032 26.55521 59.10702 29.63317 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 51.94218 28.76242 33.44173 39.04246 41.24661 36.54923 40.542 41.22855 43.6495 35.23035 34.09214 35.79042 32.73713 68.34689 41.75248 100 30.06323 46.72087 35.75429 37.72358 50.37037 2.312557 42.80036 29.46703 43.86631 34.97742 1.66215 45.45619 43.95664 37.77778 40.03613 39.6748 40.1626 29.08762 36.44083 45.34779 36.69377 35.73623 32.66486 46.12466 44.64318 47.35321 36.42276 38.53659 32.86359 30.3523 47.66034 2.168022 45.32972 26.88347 47.40741 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 90.79781 81.16222 77.00155 87.51939 91.98239 89.45261 94.16143 53.12416 90.43031 86.31652 85.30272 88.1349 91.44733 94.22963 83.7004 92.83362 79.54487 91.80684 83.03335 90.39436 90.24634 64.74112 91.38184 77.45544 94.51566 88.42886 55.08979 90.96731 95.72102 89.04379 89.22847 85.17501 56.77182 89.74833 80.21059 89.20513 94.24323 85.27087 92.38203 71.97507 93.81137 93.80307 78.97324 77.79052 51.70208 92.0026 92.1967 90.26418 85.7883 39.71489 100 72.60565 92.71106 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 50.13703 6.094355 93.92764 25.37504 2.595995 79.85036 4.198671 3.736641 4.327489 3.50811 9.192878 3.026424 4.882438 67.14497 7.252244 83.2779 4.025703 30.88139 5.197097 100 15.77092 6.500766 9.069777 9.52529 4.931058 19.78894 12.05437 3.188798 28.33883 3.037982 0.2763599 3.443003 24.07772 5.134497 5.980782 6.405297 6.725027 38.0284 3.991809 95.60001 4.332483 18.5098 6.11672 1.325828 5.581456 30.22353 2.848215 5.448706 37.21568 1.625443 5.013581 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 50.09888 24.48469 22.20871 50.06063 55.13477 19.81213 36.01994 61.17242 38.9469 24.95651 29.15888 24.93105 25.59825 43.91738 65.93636 24.76759 23.00711 52.4131 25.32572 29.75135 93.70132 0.3665583 43.75251 54.76541 55.97466 29.99261 0.1072853 20.3713 48.32528 100 32.9875 27.34978 0.3307965 30.66059 46.5589 51.71952 38.05667 20.43771 59.40961 52.54243 40.59616 48.85262 36.89617 25.97627 0.1634824 0.1162258 47.11398 24.05269 27.46248 87.41264 0.1570964 57.92593 48.48423 46.28079 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 66.57331 64.31418 64.82489 64.13532 65.62366 63.74711 90.07573 66.07298 65.77674 87.39868 65.24971 66.31651 65.5613 64.73952 60.58828 65.98801 61.88892 65.06154 62.4054 64.99038 64.80824 2.557584 64.49948 62.25914 65.34754 66.56266 1.848728 65.41185 60.24662 86.59758 64.50955 77.3004 100 61.00721 65.06082 60.22287 65.22797 60.00382 72.1721 75.84882 65.41869 65.56487 66.69697 1.861788 1.329904 65.05185 65.88165 85.75388 60.16183 2.280007 65.96449 77.4994 70.30888 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 59.63471 22.68599 47.96412 28.36249 26.0901 28.97388 30.05382 24.37573 26.87145 32.82035 23.10874 24.16129 30.64395 100 24.36415 77.70709 24.06911 36.584 26.7279 51.98269 28.44997 27.34895 29.167 21.69763 26.35093 1.612903 23.14183 25.79771 26.80224 25.06964 25.29853 28.56206 22.20362 24.0221 26.28423 24.32931 24.85869 25.63333 28.51157 47.18834 18.24125 18.94077 28.60531 24.50407 28.73866 23.20246 33.57855 24.63362 24.36467 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 88.17693 79.53112 88.52726 84.98115 89.34599 80.08121 92.84653 90.59144 96.87762 82.98231 82.14902 85.35019 80.93171 80.73164 89.93098 89.46223 74.73381 94.59341 92.28912 91.55817 93.89668 83.1729 93.72443 71.99189 95.58083 83.70712 69.28072 61.0729 90.8802 94.97791 90.97945 89.5519 87.31728 73.49133 91.38586 72.6572 85.92649 95.80003 91.00177 86.22543 79.22615 98.59746 100 90.579 89.84619 55.876 74.26212 90.98172 94.8362 87.94533 91.15717 52.33263 92.48768 67.06073 93.6776 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 26.39014 27.07245 10.14281 26.75854 35.47575 12.5114 79.201 30.1403 72.61132 59.04905 37.40089 40.63087 26.21498 22.02837 59.33169 22.92242 29.22696 22.36505 31.11167 13.72831 43.32501 67.93335 30.99483 44.52304 45.69788 0.4156629 32.82848 42.31147 88.65749 39.73251 77.76404 100 25.37978 30.66811 53.06586 21.79409 43.97616 45.89059 70.29503 15.0378 70.1143 33.70396 19.70825 20.86285 47.91029 75.89859 60.0749 43.35456 83.29654 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 56.28389 61.05809 29.80232 55.61523 95.89909 37.28375 57.06575 91.67177 51.66116 49.46236 65.1189 47.4901 77.5363 65.25398 56.08439 43.70519 43.08386 40.11448 42.03165 31.98579 51.18408 0.1033231 44.65079 42.35244 66.58847 39.26522 0.08605404 62.52482 45.23356 43.77553 50.88971 36.74098 50.49254 73.08783 57.19739 44.64539 68.08114 49.64398 40.5292 50.25611 24.27927 38.08622 46.35062 0.07498995 0.1007729 56.41164 100 67.07047 43.77081 42.71795 35.56116 40.85281 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 87.76894 79.38753 90.27975 89.19689 94.70979 83.62302 93.61977 93.36841 94.92432 81.22079 86.66205 87.05398 90.2297 94.96848 86.11832 92.13367 76.8849 97.89215 90.91351 91.94045 94.73651 88.74418 94.91925 70.63816 93.55358 87.5376 74.77399 68.14622 94.51394 96.33761 89.02561 95.43494 85.91138 78.56196 90.93622 76.81855 90.05927 99.37948 89.37237 89.97749 78.78881 96.91171 100 91.66467 92.15435 62.73911 80.85808 89.38587 98.224 85.27291 89.12968 60.72649 92.99853 70.78629 91.4616 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 49.843 56.15541 50.4611 55.62355 57.54109 41.51358 75.71883 55.79527 86.23327 100 44.83162 54.41303 65.26732 62.11363 58.02067 57.97928 39.99586 68.57431 44.32594 47.1685 42.6003 48.42143 58.19424 50.32935 50.60729 81.9212 66.32976 61.76434 42.44794 59.34884 64.04429 41.66341 51.6704 54.39474 49.57158 46.22173 90.30239 52.23594 35.23351 52.00991 51.87119 75.56126 44.68878 55.56046 40.57741 70.72047 48.35789 45.28799 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 57.16392 54.71343 11.94147 50.91992 54.24849 49.65879 49.5709 50.25882 55.42379 32.21603 70.55917 54.2759 50.82375 76.82953 69.94449 59.03279 41.37448 64.59151 40.85755 40.87785 63.7068 1.368114 63.03186 37.92183 76.37863 48.74139 3.282246 55.21805 52.13457 47.22583 62.8038 44.70383 4.191748 58.99437 47.50529 59.8212 38.14201 49.42788 48.3436 22.62736 59.2673 26.80248 48.69917 46.35389 0.4097867 59.81895 65.90998 50.70699 51.69207 100 30.11841 76.92377 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 26.76573 34.01986 90.09312 47.16988 74.65761 42.0404 77.06862 26.97756 70.5731 43.02492 20.55259 54.52902 74.73147 76.73605 30.64858 51.63993 28.53084 66.44846 73.7083 73.35502 86.91061 97.29506 59.34735 26.78289 71.90732 43.10152 20.97456 57.50532 33.28651 81.5839 47.73488 59.94846 31.46522 19.58378 29.73827 26.49193 54.39728 96.92336 52.49231 79.89404 30.91003 93.05836 100 20.47857 24.48699 18.78439 84.32424 39.63138 89.03947 69.65897 44.09185 18.66765 33.68235 27.28131 41.92591 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 82.62698 30.95939 25.15866 31.97127 31.17371 31.82176 55.29666 86.41901 65.4551 36.43879 88.32568 28.98046 24.57049 27.57668 73.21101 73.9207 28.21403 63.3745 29.99115 55.08511 64.59079 25.48015 63.96029 29.37819 56.84546 30.14757 73.51997 19.18395 77.25793 53.29467 63.02454 57.99514 79.02924 77.80121 71.34203 30.05237 28.69006 51.34996 34.48194 26.59434 34.44732 54.52596 52.98198 100 93.30206 15.75659 23.46352 71.05749 53.29035 28.60752 57.58023 18.04894 81.77792 23.01305 73.15772 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 22.86457 9.958567 2.409716 28.46947 49.74016 3.481862 7.219603 10.07248 17.84307 2.123058 9.770478 10.86235 9.706129 1.37413 25.2941 2.467136 14.21285 3.646648 4.361872 0.8224267 37.60526 3.631051 18.35426 12.65626 20.81055 5.900843 2.152932 11.53281 11.45523 100 19.79354 2.378618 1.818109 14.3592 37.20729 19.05067 8.80352 49.64369 14.54967 22.67665 4.557787 15.74314 10.44446 2.635486 2.969562 1.138277 2.697107 2.541304 23.99065 9.96267 19.51471 30.84537 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 31.82212 31.59058 52.00689 37.15839 36.09063 51.76094 30.7371 48.46382 30.92582 35.41891 26.44845 33.43314 44.35551 100 28.19212 66.38646 34.55527 71.87689 30.72832 48.89166 35.86615 17.14394 33.71068 36.26292 34.28629 33.62606 12.23175 31.06479 31.86843 29.49664 30.83518 26.92355 13.67022 30.1202 34.89383 30.45743 35.33617 34.84561 32.45319 28.1333 31.4901 46.78267 30.79739 24.47829 8.500045 64.4161 39.23174 35.40041 31.69283 8.04882 55.59826 28.78982 30.13847 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 37.3103 48.0876 30.51977 48.76929 60.67896 26.48478 87.9166 40.0783 69.68169 77.31761 46.86594 64.97134 50.00415 43.62945 53.00874 26.15111 50.40384 33.94178 56.76186 27.76233 53.74809 10.50805 59.64596 50.6785 50.7911 65.70953 23.76607 11.33138 42.51108 51.12912 91.22333 44.93131 78.09131 7.040419 100 43.40759 54.59521 69.17815 37.80772 63.34746 58.62434 78.20031 30.24229 66.23495 40.3193 8.318278 11.04463 28.26476 46.53414 75.26203 61.82305 5.373812 49.32919 69.83742 65.91225 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 17.14518 27.52856 29.83548 17.83025 15.44144 30.2627 70.26459 13.432 72.51376 27.99327 31.7422 29.61216 26.85417 29.57439 20.35973 56.87321 23.82488 60.59319 35.76373 63.5389 48.64134 32.1332 60.34305 9.836727 56.19003 27.82339 19.40722 14.74486 37.94239 72.72778 38.87095 66.46568 38.76131 48.34172 50.85468 9.438517 14.33691 84.50579 33.20797 12.95737 13.40106 100 57.80798 24.52772 50.53643 32.79076 38.136 44.8497 78.2538 32.50351 39.05199 25.43565 24.53266 12.46838 45.62729 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 6.702229 27.23141 10.4153 20.61692 16.38625 11.77958 100 2.966532 59.97663 85.64009 14.48303 63.3231 19.90358 2.773973 38.25931 12.24326 15.95021 18.47905 60.14918 10.56507 28.96618 19.09151 52.43907 29.22098 36.36471 53.56293 6.625048 17.51377 51.2861 93.26392 21.56762 62.42992 48.96928 10.40254 23.10567 52.71124 12.8615 27.8909 52.67101 78.34508 13.14936 38.19146 10.18802 6.291412 19.60273 9.52317 14.76401 94.77094 42.42331 6.239196 12.72446 54.58889 60.35411 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 43.38909 54.60789 51.50039 51.18754 52.85723 51.79635 53.59383 43.25776 47.73887 69.59358 48.91642 60.70121 49.66534 46.01911 41.89209 34.30486 52.58086 42.11005 61.45725 38.95222 47.06932 76.58788 47.20775 53.73351 43.09644 62.6837 66.36892 54.75092 41.82772 43.18327 51.75656 41.68571 47.54523 64.83809 60.14438 48.37001 54.29047 53.36519 52.83874 53.0467 59.94881 100 44.75677 50.30171 42.39928 51.31566 70.68797 40.85212 42.103 69.71924 45.39201 54.38322 45.48252 66.78912 45.3865 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 57.43222 79.20788 42.16901 68.59402 88.749 71.09254 86.68587 39.83228 78.74641 66.38288 82.11576 86.93272 85.94951 100 76.82705 74.19445 70.08056 74.94379 75.55121 64.98147 92.61056 29.80659 89.70148 71.68519 89.78288 80.92255 21.35704 17.62176 62.87648 79.81115 75.33665 77.19344 60.60529 22.78489 85.96316 75.47572 88.55116 81.93608 74.04287 82.92582 43.24411 93.71487 66.08433 48.68172 69.52351 15.99567 71.87899 93.45109 87.76714 75.40981 13.99079 75.03472 66.86766 92.18188 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 54.16742 35.20408 51.46684 45.40816 56.22404 82.7934 60.71429 57.14286 62.92404 58.67347 38.77551 30.10204 55.10204 43.36735 36.7347 57.97815 48.97959 59.93544 47.44898 77.90395 41.32653 35.20408 46.93877 44.89796 100 38.2653 67.34694 68.49377 57.14286 58.63961 49.4898 64.4998 66.10981 50.5102 89.82489 36.22449 69.89796 68.98553 38.2653 47.41512 47.44898 43.87755 53.57143 61.43331 42.85714 61.12779 42.34694 40.81633 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 18.01575 35.45841 8.137535 100 57.92315 83.52 30.50232 38.45372 14.78999 36.81617 24.46478 16.95448 33.54275 14.88391 48.30272 34.05458 37.13136 34.50923 35.27369 13.83693 18.37682 31.53008 87.4549 22.70578 64.65122 91.07657 24.72517 20.31728 37.74633 37.77485 26.06167 34.07952 52.3647 11.0438 43.95974 11.5088 18.64814 22.62318 84.66808 22.69348 8.370036 34.86196 80.88184 42.19093 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 27.56657 14.55406 30.92633 39.82303 39.87421 39.63201 10.65536 31.58638 19.08537 23.66854 9.29145 24.24662 100 24.61428 55.12378 22.05774 38.34103 17.04704 41.94366 39.62498 30.93804 13.57922 28.87328 15.85709 33.02824 27.38291 14.30215 40.68614 7.169811 7.673625 26.21303 23.33735 27.98541 34.74977 32.52275 11.53084 15.72662 54.21283 16.04108 37.68801 9.456041 17.7218 4.528302 29.88358 37.95865 24.05527 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 35.98636 65.34251 34.9875 86.21199 93.33958 47.55188 54.70159 92.52165 65.7853 50.53281 65.18915 72.01012 90.8922 78.65771 66.49968 35.52073 85.19161 100 66.61246 37.86933 86.86636 74.59885 72.64888 63.3884 74.84261 0.1498908 75.19425 72.51369 50.33007 79.22164 41.99448 50.83929 79.85457 65.19225 65.46026 86.61501 70.00088 62.75544 63.6548 34.7486 58.0839 70.34928 0.01220488 85.76465 86.57117 58.13577 64.19241 77.64307 39.03363 65.8643 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 14.05388 38.45325 21.83146 38.14067 38.57983 17.37948 100 32.2565 54.16811 88.90861 36.2914 57.64707 42.32864 30.71276 45.81217 18.01535 39.92626 40.12891 47.39341 19.02415 38.39587 5.387352 47.21371 40.55893 37.07054 53.7706 2.949184 3.216434 39.86781 44.77254 85.39146 42.36921 72.46552 2.113632 75.18822 36.96077 34.0178 48.45139 32.94481 28.92032 42.24411 60.89806 19.6104 53.64181 27.97366 2.70232 5.049809 34.55119 43.11229 85.51343 45.1518 2.730308 33.2774 81.92183 49.30523 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 26.39768 47.64544 41.46577 27.73528 14.32541 44.39569 70.48795 34.50926 55.71013 85.62708 44.6702 70.55281 50.78211 92.66062 39.26406 100 53.24903 33.98161 62.24046 44.96682 13.25689 1.261156 59.62221 39.71821 36.60106 69.64845 45.88615 44.15619 22.79058 40.66894 89.36798 86.81634 31.35971 18.41187 56.52867 51.32092 18.95029 50.16626 63.18357 39.80736 68.88799 38.51846 37.65727 51.59968 65.4668 46.38949 54.45686 43.05201 61.2185 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 93.77448 31.83056 57.66817 44.86905 42.8529 41.05817 37.11745 9.195928 29.69004 34.26574 35.28515 26.45578 44.46919 100 32.65206 82.93484 26.09283 54.03954 36.73942 64.84518 35.48525 0.1673985 29.064 22.49575 52.80639 29.11572 0.2740362 0.1648862 47.46626 36.1893 33.83836 33.55233 25.51703 0.2299117 33.82947 38.14708 43.9986 25.40391 37.62687 31.77461 15.37188 31.29111 37.01613 21.92696 30.11292 0.1393405 0.1627581 43.95026 63.19482 30.37612 30.70542 0.1857873 51.75438 17.20382 29.38274 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 10.88575 14.99765 16.45933 4.907975 6.432776 17.38169 12.84783 3.481557 19.49877 4.270152 21.66577 10.12389 7.145322 51.83354 16.1309 57.65686 13.17755 12.05376 39.92802 55.7337 25.81714 6.440404 9.088666 15.49047 5.31225 4.960006 5.55881 4.865795 100 20.51789 7.864545 16.99662 3.670961 9.561834 15.41704 5.877994 8.013898 5.424989 4.634562 16.46904 18.10135 10.19567 59.4845 8.336185 13.54323 1.453282 45.86308 5.770366 6.307102 4.613578 6.962427 2.030447 57.8858 4.77788 26.99852 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 37.54363 32.21853 37.01018 30.7229 28.24088 23.61805 100 34.13433 45.74103 87.18485 32.12209 40.41689 30.83207 56.16982 37.52914 50.99826 23.78413 36.02295 32.84111 33.49603 26.76249 2.228329 34.11967 39.02709 28.45662 36.60433 0.9116899 2.058351 32.67294 37.14923 70.55074 25.54312 66.68479 0.6578311 72.4445 25.25195 29.10574 31.43176 27.76606 26.85336 40.46027 47.95002 24.37035 39.57943 23.00615 2.505773 2.10362 36.05656 31.97361 86.40842 28.44425 1.851929 43.01983 60.35537 34.125 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 25.06784 8.225287 18.41571 7.368616 13.94321 22.91555 26.74768 13.1349 15.03139 23.76499 10.63424 16.54908 12.85062 53.33759 10.89839 100 10.69116 18.91408 3.603962 23.17847 15.02989 0.05549213 10.78605 12.54403 9.401416 11.033 0.1122018 0.0748836 13.00705 5.309053 26.47827 13.77856 16.77052 17.10223 8.741196 7.22262 8.573204 9.462843 14.62248 7.619781 11.31534 20.50789 8.586437 8.463532 0.0300138 0.007279094 20.16699 11.85328 21.14372 7.998577 0.02034158 13.85377 15.17862 15.8604 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 100 24.22508 41.59899 60.48753 15.18438 20.15134 17.35016 15.4013 13.88286 44.33326 48.99687 19.30586 67.25919 31.78101 27.8052 17.53902 48.21604 12.36442 28.4979 39.13916 51.60165 16.05206 60.82321 16.30662 37.51568 13.66594 14.3167 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 25.8029 10.11029 28.04133 10.05629 15.34383 25.32026 23.70254 12.04405 15.64386 21.20074 11.89697 15.33986 14.99997 59.86002 13.37352 100 10.75769 52.22978 8.000775 28.75507 16.26385 0.1505929 12.05128 13.80158 12.57457 12.94693 0.1952031 0.3375594 15.70487 8.623744 26.35122 14.37258 18.24069 17.53712 12.20704 9.57368 10.77721 12.40397 16.52712 6.527531 12.95958 25.80871 11.25896 11.30086 0.08498978 56.00974 13.54827 17.75973 11.60697 0.1980258 23.7542 13.86564 15.55519 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 18.14829 50.90987 30.21817 85.92151 81.97203 37.87259 92.729 79.12989 60.37074 90.7297 52.19384 52.92589 67.47215 36.38969 55.50341 22.7833 67.26087 100 64.11844 17.09805 80.58186 4.138324 81.16506 65.80611 61.09053 82.43683 1.877731 2.386353 57.22253 64.16199 97.75419 76.03951 85.2522 1.564806 80.53635 58.54377 61.78724 71.43857 70.03185 80.29333 62.69238 64.82798 17.36636 35.79927 58.25019 1.481371 5.724127 70.59819 69.05974 65.73191 67.65306 1.777349 93.53613 73.74182 79.49265 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 31.28369 23.44828 23.92787 46.86207 35.13793 35.1005 35.67384 41.25343 40.76314 24.82759 100 25.86207 38.99488 31.44105 31.37931 26.55172 35.56994 34.96277 28.62069 28.27586 19.31034 22.41379 31.37931 30.56769 47.26136 41.22989 48.22617 37.01852 32.3728 23.44828 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 100 6.282931 21.10471 4.326824 3.201776 17.98121 6.105444 5.799338 6.000192 5.899513 5.768559 5.998129 7.158298 46.57873 4.866849 66.40262 6.16872 7.127849 6.902821 26.2321 4.650911 4.49227 5.956159 3.798368 6.129165 6.434249 3.415489 1.728088 5.5305 5.861006 4.518303 6.491576 5.169724 3.232028 6.407317 5.899098 3.553353 6.853434 5.795154 3.60141 4.359002 6.848867 28.5636 4.745385 5.499245 2.000226 2.377939 7.247437 6.779697 6.061585 6.250091 1.841026 8.952545 5.124128 5.379853 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 40.77021 52.89471 20.58792 70.16522 84.28263 50.84343 47.92976 53.85203 51.19735 43.56423 51.69099 48.63297 72.95893 100 54.12576 46.32227 56.30236 83.58401 59.41199 46.14719 66.84941 53.37345 46.85131 64.9634 58.23151 68.03075 60.88866 47.46246 62.68858 41.51817 46.25898 61.77612 63.29324 56.40214 76.65372 60.862 22.68907 51.61614 45.49927 47.75147 60.20621 0.3677343 72.761 70.6363 46.25055 55.96701 67.54066 34.42219 53.73719 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 79.1599 17.01165 75.54476 12.40568 10.91277 29.34179 30.11769 12.39801 20.2624 19.1012 19.73321 18.47835 17.53724 92.25638 17.5771 100 12.0974 17.1918 18.27019 52.42629 10.39853 2.748855 22.43983 13.39341 18.16109 18.20682 3.231939 9.062104 16.06825 18.88577 18.74458 24.01873 29.6736 3.231939 18.06235 12.94842 11.99467 22.22202 14.41831 23.15325 15.79175 25.78644 34.91795 17.93291 11.32648 4.277566 6.117005 19.99805 20.13516 18.88218 19.10308 3.422053 25.56275 14.53868 21.03291 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) 52.27475 19.91939 50.17176 20.70086 31.50958 29.68231 20.18092 28.9857 18.07615 17.8323 18.17666 16.75253 24.15711 97.78582 18.5597 100 17.87761 26.9418 14.9547 48.26942 22.11432 15.79614 14.36276 19.98078 16.83953 20.13758 12.8923 16.97545 19.53928 13.60691 19.95111 23.38972 22.2624 16.3104 23.9146 20.41431 14.78857 17.84271 42.28859 17.27947 17.98807 3.348214 28.7781 29.28472 21.13174 15.28284 23.44608 12.43526 16.9728 f5fd384d-e823-4920-b313-6476a1f3f0c5 Hydrogen sulfide Acid (Thiol) M000293 101 no H2S InChI=1S/H2S/h1H2 7783-06-4 ChEBI:16136 C00283 46.1141 65.68928 47.02539 45.39416 34.32134 47.29572 50.07581 57.2177 69.26987 46.52467 47.66746 73.51968 67.0629 100 63.27141 62.18784 64.38299 60.79328 66.50812 51.22552 52.13494 19.86908 75.01067 44.26934 65.56876 68.1399 16.9599 10.19901 62.67781 65.08942 38.98265 62.45499 45.30235 11.11808 42.97169 54.92345 40.16351 76.74534 57.4916 37.98236 54.03031 60.31115 40.37679 81.3708 50.98624 9.26491 19.19858 58.35375 64.61086 49.8121 69.72057 8.349515 59.22932 45.37725 72.68082 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 50.2504 34.68351 38.15729 40.57771 56.27378 38.64344 35.66687 44.38807 38.81582 34.99012 36.01197 39.10492 49.46141 100 38.72042 53.64881 40.1125 57.44316 35.9613 46.06214 45.76531 34.7779 32.72446 38.03423 37.84913 41.24204 37.28582 35.74863 37.03744 27.876 34.27328 40.31668 41.19368 34.37933 46.63157 36.6926 33.45041 35.3145 41.54592 34.97993 35.33885 51.73317 51.76414 36.33342 36.05357 45.49534 26.84177 36.7425 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 32.16292 23.89066 28.02129 29.8363 27.96338 33.17874 24.63953 19.08027 28.77933 28.18719 26.69838 32.18173 26.07139 100 32.34579 68.70358 23.92224 30.76677 20.75306 50.83048 26.01719 0.6630623 26.57769 24.16897 34.16093 22.84771 29.01662 29.21983 22.3797 24.91449 22.07323 32.83345 25.40437 38.65099 40.23143 31.95277 22.81881 24.90985 28.53304 34.35417 18.637 19.93404 0.8364787 25.20227 28.32576 26.75391 31.88738 29.7434 13.64964 23.6098 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 6.51924 46.41875 48.54512 44.89072 55.77055 43.0214 32.16545 5.955699 22.10443 57.00471 3.072515 49.73644 54.18158 50.08131 9.971744 14.80474 53.45151 19.79325 56.70369 21.46956 27.3813 49.03664 19.82887 61.73378 20.51704 47.86441 2.125859 100 10.98224 27.14088 22.86247 19.92638 10.32042 0.4574147 2.54446 45.21772 51.11914 34.85123 45.97217 50.11515 47.22995 36.51335 33.57294 6.749901 5.001781 73.75099 43.75762 11.9277 29.15708 64.59815 14.91279 55.71087 6.919905 99.60178 13.097 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 43.29063 57.36382 42.37653 60.68085 52.39568 36.75323 100 39.78571 77.85634 97.55277 62.07444 73.26662 62.96971 72.76516 44.45883 58.9322 52.10508 74.26035 38.6902 66.07072 83.56638 74.13119 64.02033 81.76714 51.96884 73.28468 96.33442 53.15915 89.87881 95.2421 43.48026 53.10039 73.58001 49.68578 65.2436 67.6909 85.6056 36.97128 62.04939 46.17898 44.3399 46.69025 92.91807 70.8279 69.63006 78.89054 84.32152 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 45.69923 45.99777 47.53895 46.4492 43.41284 36.58689 75.09682 47.20011 60.54547 100 43.14146 45.91898 47.46544 30.45131 55.1691 53.07247 34.42473 50.17952 42.04737 48.49644 45.35987 57.64969 39.32424 43.5438 47.26895 36.23313 55.64974 10.58694 69.52008 54.44472 66.69155 39.27608 63.6034 32.90346 65.68327 37.60186 37.61614 51.4393 46.03586 36.92987 54.33377 44.98736 40.12447 49.62358 43.44295 37.66297 13.94199 46.60044 42.2688 51.28256 30.81189 44.51282 49.29182 51.72752 44.40195 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 90.5043 81.32966 81.45695 82.44164 93.16748 77.82863 100 88.78737 89.91499 88.30117 86.89318 82.13716 84.86121 88.36725 86.87231 87.34371 74.86314 89.9008 84.41386 85.47144 91.07681 77.58684 86.27659 72.44408 89.7671 79.25646 64.41174 66.61732 86.23154 92.87729 91.81088 86.83168 86.36272 70.14699 99.6528 76.63412 87.81458 92.44018 81.36275 84.70002 81.35013 90.974 90.44151 87.63672 86.10659 59.41883 73.27678 83.66068 93.30006 92.09827 86.06931 57.53686 89.12598 76.09718 86.32118 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 44.0469 42.69816 45.37072 38.35354 43.31838 32.5293 71.18108 39.51617 57.38241 100 35.69739 44.73555 49.40551 69.17614 41.4656 69.6246 28.76158 42.20023 33.58498 42.74026 31.24632 0.3444062 34.21734 36.77727 38.12187 35.15629 52.5601 43.94542 57.11335 32.04349 52.25606 3.895893 57.41654 32.35064 36.69482 36.57844 36.17345 33.9001 39.55276 42.10401 32.94469 38.54569 33.51724 45.24054 40.80922 54.54614 26.94971 47.94571 41.33706 33.62119 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 49.21305 58.71536 100 74.89843 96.76585 69.2597 88.29685 34.44938 60.77013 70.79985 16.49773 68.70705 80.45509 99.752 49.11585 67.98134 58.7286 67.63945 69.91469 74.53246 76.62186 55.10093 60.68347 56.2482 69.83062 63.99439 9.764812 60.38769 51.794 64.49226 80.09646 65.69601 54.75348 9.136631 12.30186 66.57904 81.30935 72.05998 66.13858 88.00487 58.21987 78.58995 88.90873 43.7448 32.98864 45.68157 64.66502 60.60528 76.95683 78.51862 60.75512 35.38916 40.78341 56.39693 55.08217 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 32.5354 78.08726 42.6121 33.96903 28.41457 74.40241 95.18052 38.77081 84.38848 71.007 76.77357 86.73274 80.10181 100 50.59731 72.15559 73.81522 75.53757 80.36078 63.30722 35.9841 29.35679 90.6712 49.96978 82.83363 84.80692 18.43253 11.41962 63.99139 76.98789 43.47305 78.27769 65.58656 25.25076 97.25926 49.69781 31.1208 84.02095 73.82388 28.66284 33.03289 91.41825 42.7987 46.98125 64.79625 16.72654 15.22019 74.59328 87.94256 94.68927 58.40993 16.13557 73.01037 67.20204 89.35103 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 86.94158 61.85567 45.70447 47.07904 22.33677 26.80412 76.6323 34.02062 60.82474 65.63574 51.89003 50.17182 37.45705 56.70103 48.79725 54.29553 51.89003 24.05498 48.45361 34.36426 44.67354 55.32646 57.04467 59.45017 24.74227 40.54983 66.66666 42.95533 46.39175 100 49.48454 50.17182 41.58076 27.14777 31.27148 63.91753 49.48454 47.42268 25.08591 29.20962 49.14089 78.00687 35.05155 54.98282 68.38488 54.98282 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 8.055186 19.55222 11.36203 15.57469 33.33112 6.776626 62.45226 13.94473 40.35419 64.74792 20.66545 38.25991 17.37158 13.22805 22.05147 8.720283 18.70263 15.9876 33.45026 8.612092 22.75978 2.939379 30.85262 16.94619 16.52202 44.4056 10.49359 3.575655 14.59274 18.63947 56.48043 15.49269 83.94945 4.624669 100 17.88614 20.29383 48.31059 16.60522 22.89369 25.74482 42.19525 9.981673 74.0359 18.48945 2.919089 2.824303 18.01076 16.6295 62.18333 45.18378 2.359879 13.11912 41.07238 32.96863 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 87.32156 81.10305 89.91543 81.85662 91.41242 84.67032 95.53807 91.62946 96.02656 82.68737 88.5593 86.24068 89.06251 93.2658 88.47235 95.97707 72.94166 93.27167 90.45135 95.00649 94.47816 86.82574 91.472 71.92159 94.96173 84.24487 73.05225 63.8373 91.38638 92.63191 88.74049 94.00087 85.95128 77.87156 92.79891 74.87636 85.70579 96.76896 87.03771 86.58695 79.58344 97.22183 100 87.60576 92.36676 59.12236 78.29356 93.769 95.05431 90.20351 88.55633 55.88601 90.3091 73.06461 91.89278 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 55.55427 78.79292 71.82667 76.91043 68.27244 58.35358 34.09091 60.448 52.43427 38.36478 78.39003 84.95239 50.07285 37.87164 70.7801 45.28302 77.60818 32.95454 62.85533 55.55134 50.9166 67.45503 55.29707 59.97218 44.65125 47.14067 67.40491 36.36364 35.22727 41.64816 60.6384 88.0362 63.24869 62.38345 71.8362 69.79675 55.21717 67.68327 38.21648 46.57661 35.82225 66.83031 45.93312 100 42.42928 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 67.44557 50.19086 58.26148 41.36356 54.47587 58.90731 78.31525 67.00418 70.47056 65.66712 64.75523 56.89571 62.01348 66.96329 63.21331 61.89996 61.20784 71.0211 56.52785 65.31882 70.6591 49.7975 70.09201 47.10278 66.57405 53.55972 51.79883 44.47427 67.93728 64.31132 78.71436 66.40482 74.40833 70.35019 100 50.08928 48.21166 73.56747 54.99697 55.031 59.58928 72.21037 66.40822 67.72007 74.36433 50.52899 51.85059 75.82594 72.54171 65.01319 69.43286 40.29803 74.09479 66.19203 67.30138 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 59.25885 73.01582 66.01215 64.4425 64.60736 71.61836 94.71304 79.70112 78.47128 84.63789 69.08328 80.49676 78.7504 77.46091 64.46704 67.746 73.86763 72.07355 84.32932 66.92741 65.80924 75.95312 82.85226 66.26913 60.72857 81.06748 63.71516 65.22717 71.58161 71.91714 86.44839 70.93983 94.04951 74.70295 100 61.56895 63.69641 82.79103 71.45242 65.3556 68.07511 79.05333 67.20143 80.19375 72.98688 69.13577 73.19016 66.5543 67.55199 89.05752 68.70288 67.03471 70.86357 74.88264 74.74658 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 26.95048 50.48941 36.09951 50.8196 61.95386 30.32014 50.50192 41.23034 45.50854 46.81921 31.91734 75.35638 59.9003 100 38.70144 65.66815 45.63854 37.43716 34.4094 46.85827 50.00866 4.502617 39.97548 42.6362 37.14162 52.64013 34.27417 24.10872 65.10201 37.43134 40.2562 39.57604 37.30688 63.13723 45.58219 36.03432 64.30701 52.41872 64.2646 50.95061 57.74784 26.45305 47.39049 25.31973 48.51982 40.69404 39.13397 36.95297 45.7808 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 43.78708 57.35543 26.08425 54.96215 71.53823 26.18249 98.99018 54.61282 84.66297 85.56556 55.3806 76.64453 61.0075 49.90518 65.01003 34.68983 53.8982 41.71402 67.48617 25.61871 65.9423 3.208702 72.6534 50.06569 62.1364 76.3648 2.930815 0.02361731 54.64529 59.61158 100 55.93763 91.05219 99.05975 47.73513 61.15315 75.11985 43.12382 69.5551 64.91384 85.45745 22.67019 84.22378 46.7835 0.01909922 1.547076 37.97335 55.67716 84.95265 72.06417 1.269073 64.57523 66.17721 83.9256 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 62.73473 66.06196 56.07434 64.83358 87.30136 51.66917 82.62543 34.59217 77.27582 70.41358 62.18868 67.95154 78.38916 100 66.76927 58.33936 58.91481 76.93874 64.80174 49.48881 75.10502 67.70282 52.37021 74.8037 67.65073 65.67543 65.41615 68.88773 66.56453 59.42487 76.25274 63.312 73.77494 64.94105 64.79143 68.96105 56.63264 78.37489 42.08097 62.5377 53.7514 72.76278 79.00035 77.40851 58.42778 80.01371 47.93754 70.70647 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 13.15835 6.307888 18.56709 4.268325 3.436784 13.20108 7.130778 8.578909 8.76855 6.585523 6.47422 8.301112 9.078905 4.701158 100 7.252455 9.426669 8.105743 22.12507 3.174049 0.692962 7.642791 5.905576 6.683248 7.944256 0.4105225 7.542345 7.788618 3.335856 7.624768 7.674553 7.70367 6.175319 2.979441 9.531843 9.685399 2.927254 5.650489 9.446856 20.76914 11.44284 6.492684 7.998927 8.84841 6.765392 6.976381 7.447864 5.897806 8.364352 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 46.86444 71.64954 42.55711 85.36213 89.42867 62.80286 56.93636 92.22404 71.64764 53.9504 78.25929 74.47483 91.12539 100 78.54123 51.63017 71.18525 76.32331 61.08311 50.96101 81.17812 80.27378 74.34159 82.48261 72.89492 0.7536274 93.70524 68.70465 51.70228 76.09068 49.7463 48.55904 67.27757 74.9834 71.60547 74.92491 77.59141 65.98197 76.35354 45.48821 53.12994 67.02438 76.32895 79.91782 64.66102 59.83082 83.84444 36.65199 69.81344 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 15.95925 27.38498 15.62415 52.14065 17.28997 22.17297 29.90999 100 21.59042 17.99761 17.88856 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 94.18334 69.44682 67.93169 74.0108 71.38699 74.97479 92.99297 93.0519 89.6216 75.13455 92.7752 74.12983 67.23294 73.72784 88.67841 91.67481 72.71226 90.37926 75.49328 93.31809 96.55601 69.84637 91.67109 66.69189 94.06467 74.06203 88.16471 52.93023 93.67566 90.84885 88.47514 87.15871 86.64346 89.72045 97.14802 64.77702 72.9987 87.55817 75.71871 70.43385 79.13879 89.2541 98.56209 89.72978 94.82636 48.68691 64.68777 84.75011 87.72504 73.65993 83.07775 44.76762 100 62.23214 96.58111 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 82.57281 77.73753 66.81065 70.00906 48.35768 78.00381 80.58315 85.20163 85.21886 81.21785 89.70827 77.55088 69.50632 65.6954 89.58868 81.84381 80.60461 85.50926 73.48582 80.01799 73.90385 82.7817 83.95622 66.02489 82.73039 78.73051 82.37475 68.67423 84.05643 81.8569 76.38962 84.21837 78.73791 100 95.01659 78.26371 60.52976 82.21124 76.59224 53.41773 82.95612 79.98209 77.83515 76.91515 88.89765 76.06086 74.22188 83.11613 80.87428 73.88025 87.25055 75.7894 84.2576 76.39506 78.41906 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 74.17242 66.74854 55.85264 73.2439 87.05735 42.84518 78.26704 36.61555 76.17344 85.8968 62.00672 75.49813 84.38747 100 66.03536 60.15413 52.93212 67.16093 71.1268 53.24371 63.96922 56.80886 48.32257 79.37694 64.53412 73.73948 54.46808 72.32921 64.59352 70.20427 85.81809 67.81816 93.92753 61.9943 74.00403 60.42989 59.08359 82.89068 42.42741 73.00319 64.66519 81.874 90.3879 77.77045 61.23299 71.02367 51.91235 64.35515 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 24.83774 13.80897 100 27.54626 35.33703 14.63989 9.960623 27.94546 8.894589 10.86639 13.27119 10.82951 16.95824 26.33274 13.06293 16.17562 15.3434 17.81965 9.519862 12.8908 18.91866 3.807109 11.89272 28.50206 16.40192 13.00846 1.092346 0.2720606 17.54478 10.71141 11.3196 17.80521 8.987852 0.2919648 11.72478 24.96881 25.67313 11.96134 23.50951 19.49524 12.39957 9.503097 15.05787 13.13667 29.22819 0.1997174 0.7718592 13.51124 14.86044 6.853941 16.70356 0.4110009 20.10573 7.142368 12.83558 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 46.78671 41.83527 24.14971 42.12403 37.82479 45.63976 41.54145 36.90618 36.25432 37.21655 52.23054 41.72169 46.91182 41.85009 42.68937 50.46907 39.31915 34.64921 43.69314 41.92925 41.28773 21.56226 45.51815 36.22427 39.04671 36.06137 31.10283 18.68302 50.45427 42.84179 36.56907 46.62445 33.67019 33.1688 44.76276 44.14598 38.37359 35.09702 39.27629 48.9239 28.64211 100 46.19222 29.09152 43.09619 18.2377 19.74743 41.4297 42.41677 31.61688 43.82566 15.66824 46.0937 36.9687 42.55453 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 79.23356 33.91584 25.31865 47.87039 45.04414 35.66899 34.15692 100 47.95803 31.40961 78.99191 33.76004 36.59386 69.51111 53.71037 68.32609 28.26332 42.95742 27.13362 49.50224 61.74843 52.17482 21.34894 44.62521 31.46248 85.93664 42.70547 40.1223 62.16056 63.07374 80.13822 38.0006 28.88598 40.05785 50.6861 31.46297 26.19401 29.87415 46.06657 61.64392 96.41331 64.63174 53.4459 30.82904 42.58339 56.41273 6.140018 52.06558 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 38.34088 28.904 24.24958 23.75684 31.21722 37.37732 37.08364 24.75191 31.18472 35.60531 24.4497 29.98821 29.01977 73.85472 24.71506 100 25.76807 32.68375 21.29292 33.76413 27.53947 22.36737 26.24982 28.96084 26.74704 25.94553 24.42586 30.16823 25.33321 23.07646 29.24944 25.09025 25.8639 22.09003 26.07084 25.7387 20.57999 28.01783 37.13162 24.47912 23.47754 40.11378 27.63577 38.8042 23.26301 32.38484 24.22983 29.66051 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 62.88795 30.32316 18.00755 50.22499 100 26.83452 6.154902 40.56068 24.47604 4.916023 15.58921 20.69361 18.12635 10.55033 43.89079 6.586034 36.12757 8.062064 20.19645 6.126387 97.89308 4.827409 24.2712 28.62958 62.28536 17.89712 0.3481306 3.623391 15.48378 26.8651 58.34169 27.9102 2.829803 2.81986 41.88293 78.07525 24.84909 35.37035 94.88213 31.85082 27.6237 18.47182 17.55315 41.64215 4.626792 4.636054 5.34086 6.122076 7.368909 46.21256 57.18418 23.22379 28.82397 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 100 17.51055 49.26159 65.88112 12.65823 12.8692 13.92405 15.82278 24.47257 47.2131 78.63448 12.23629 15.18987 24.85793 70.51913 13.71308 11.39241 13.08017 15.61181 17.29958 54.32794 12.23629 21.09705 71.1075 14.34599 56.7235 23.62869 19.19831 59.80632 63.63636 17.72152 13.71308 16.87764 33.64491 12.8692 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 77.39127 72.77872 75.38825 68.27214 69.12128 72.99371 85.82957 88.02949 86.92038 71.88776 83.05431 75.60697 75.47724 77.2781 79.83709 88.0118 68.9595 90.12685 77.53042 90.07894 78.40002 76.17014 86.08373 61.49059 85.69295 72.17595 85.75921 64.92902 83.15101 87.06413 77.71288 85.9911 80.43382 92.1776 100 66.35999 66.61329 88.70982 73.08422 63.21851 71.67049 88.1777 84.22531 82.90496 88.35775 61.63233 70.75307 86.01743 90.46157 75.03226 82.73617 59.13714 86.65591 66.77918 82.93968 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 81.50481 85.5434 89.00813 70.59989 64.66123 87.49981 90.29567 96.92743 91.02258 82.45795 89.75229 84.62354 87.93134 92.50549 81.41082 95.00022 82.67052 98.54865 83.36948 93.87115 72.25985 92.72681 90.00185 71.35542 92.86396 84.84947 78.37176 77.18691 94.23739 93.1721 74.09332 95.7056 84.54144 87.26653 98.68594 77.0547 64.87992 96.6619 88.32626 60.60355 80.03152 88.29564 90.04572 87.86494 96.01007 74.54389 80.01493 93.87032 100 84.2337 86.5383 71.2614 93.63753 75.65289 87.08898 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 21.74564 23.60733 22.03482 23.3078 20.90381 21.38352 26.60303 22.83794 23.44802 27.47267 24.4047 22.07944 21.07423 19.1119 22.16939 19.70803 23.05082 22.11676 23.59035 21.26736 23.33462 28.99435 22.45415 23.94383 22.29636 23.96073 31.16568 20.05101 21.29917 21.32763 23.21119 21.36739 25.48408 28.69939 30.1787 21.96676 23.09515 25.88464 21.55171 21.5223 23.10607 100 22.66379 23.83781 24.32181 21.10004 21.21915 20.67521 21.6282 26.79077 22.74602 19.44076 23.59414 27.82136 21.68789 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 19.68826 57.99078 23.69468 69.78662 72.57761 30.89608 100 51.03196 76.87685 91.63137 68.02917 76.45677 78.98734 42.65206 83.14564 25.74818 72.09961 72.2985 81.26525 25.88817 77.82725 5.529891 76.32511 70.6611 65.71457 78.55309 1.421488 66.09865 81.50572 95.17245 66.1352 80.303 85.93218 62.96685 67.78922 71.65228 66.05161 58.33888 63.63284 83.16998 29.54141 71.87914 56.72042 1.261957 6.825631 64.60616 68.2518 85.92727 73.19781 0.7819023 53.96117 77.3754 85.49827 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 60.04924 25.56458 38.68283 25.26017 21.01648 38.58233 36.78182 40.85131 35.08868 23.11497 44.61816 21.22945 19.85899 100 36.73426 83.40953 29.1113 33.73574 20.20701 62.92353 30.16729 13.4696 35.3483 24.07096 34.07549 23.72926 28.73266 32.07918 41.19184 31.34474 37.63805 34.15812 42.50649 23.14411 39.3152 29.16444 19.81599 24.71569 22.20737 22.70341 26.19254 26.50438 56.02028 41.15728 47.19973 19.18683 14.90232 33.51509 29.66735 22.09526 38.35772 15.78444 38.45013 22.7702 36.99596 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 53.59862 16.50851 15.30931 56.33852 100 16.96735 10.75417 40.52781 10.97215 8.616611 15.4272 14.24921 13.91952 21.65442 39.51514 13.41319 16.82173 15.17003 16.67948 9.194788 92.735 16.54285 21.68329 35.42671 14.32671 13.43308 24.61244 47.17876 14.99107 7.137023 8.487637 37.02752 67.22067 13.31742 24.90514 78.36057 17.54063 16.13083 22.29115 14.86359 26.5597 14.92134 14.62355 11.19698 37.159 29.38149 12.69444 16.9725 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 36.03954 29.0372 52.36575 22.44316 40.64916 36.25175 1.938157 100 9.370474 2.526164 24.46141 10.20754 49.19973 93.64741 12.34322 73.65565 32.83096 67.67194 10.38215 59.82614 17.03379 1.509372 17.74256 12.22275 28.6104 15.8245 1.346016 1.040919 50.59843 15.90059 3.840632 45.64046 1.736197 1.238335 1.943939 47.80075 15.11467 27.84776 53.36696 15.92055 7.833405 8.025062 43.14544 6.910027 51.97066 1.328069 0.9870782 81.67399 71.33514 3.661163 21.85049 1.220388 41.07022 3.571429 8.224695 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 61.46233 55.1568 42.69126 46.7631 52.63974 50.83417 88.78767 56.46744 55.81738 79.93879 60.3894 58.94657 63.32437 51.8862 61.4632 56.29074 54.05521 48.43159 58.39315 51.26579 56.02334 32.61837 64.35516 53.89685 63.19286 54.26902 12.37234 26.33549 57.99395 57.32318 100 67.67971 89.59909 33.08831 48.32726 55.4282 86.96533 47.12975 55.26042 57.98334 76.2238 56.88083 55.55544 62.34042 23.88826 41.82492 52.09618 60.99209 75.14506 54.89584 14.08567 60.2866 61.35185 56.68073 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 11.48236 34.79443 27.40423 49.07098 61.92812 27.47185 42.04462 56.93075 51.61284 56.75002 41.42862 46.13041 40.36026 37.25125 54.76273 18.5103 39.88634 60.87637 56.21631 22.97421 62.23444 53.03745 23.17746 36.69622 65.87102 47.6395 38.96646 45.47171 45.87505 85.51887 92.2365 40.16948 32.18161 66.49535 44.419 48.57775 42.84184 46.13562 23.8434 100 52.23215 60.00471 34.7558 45.40325 76.11547 57.03644 18.92203 58.96637 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 74.48768 77.76377 73.43349 68.08971 69.71616 70.36527 90.31535 72.39969 79.92627 89.62934 81.28023 77.88264 68.66581 68.52826 72.13692 73.25345 67.56321 73.35239 87.0164 76.33114 72.21899 0.2419401 71.34087 74.62179 68.22053 68.66574 0.7496675 0.24337 71.98795 79.70365 92.94973 71.8365 93.09731 0.1005455 100 67.93283 73.85866 69.12633 69.85709 67.01813 85.21 84.62388 78.02378 83.25541 70.84103 0.1139358 0.5743517 71.67875 72.74587 89.37267 74.44238 70.06526 75.3799 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 0.5820917 9.562995 0.5995269 8.871843 12.30106 0.4525938 40.18631 12.27938 33.2844 48.93066 17.50643 32.39326 9.026084 0.4220006 20.46345 0.3796061 9.662476 13.62488 22.2427 0.498595 10.90097 0.5378272 20.01727 14.90182 5.719119 24.60117 0.4003825 8.945797 11.45951 41.1967 8.53948 53.13181 100 11.59371 8.173901 10.91245 7.747586 6.128642 25.76054 26.21355 0.8067408 68.51794 8.542564 0.5557547 13.30865 9.576251 45.90158 11.94125 9.392853 24.47443 32.74223 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 51.19219 75.28571 57.29745 59.04399 71.89039 74.4622 93.21692 45.4623 79.4847 70.58614 77.53344 83.81203 86.7563 72.00588 71.97421 67.52237 78.28188 86.02232 72.44477 75.16303 55.04488 81.38506 67.60061 92.43318 81.41779 31.94806 22.17 64.16833 78.23536 73.42925 83.46249 62.00816 34.71897 93.00325 72.98986 77.36492 90.46999 78.90205 66.03381 53.00615 100 76.18988 47.08006 66.68803 20.50281 41.34012 65.26343 94.83223 98.34621 73.8513 24.12455 73.36749 62.31353 87.45254 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 35.66216 12.49325 13.11614 50.16838 94.60014 15.15859 4.15598 42.00846 10.05011 2.869159 16.60975 8.871024 13.03104 19.09843 35.13709 11.60867 14.50554 15.28633 8.622663 9.788338 100 0.07499252 12.45915 14.56998 39.14796 9.223248 0.1008007 0.3792169 15.63093 19.34775 25.78913 15.49972 3.266345 4.164937 33.01694 64.24773 11.20678 20.28102 65.73239 15.78341 10.17384 17.79171 15.03049 32.8592 0.07889943 16.64121 14.55203 3.312705 35.46349 22.96859 4.354685 13.53311 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 48.53988 18.54355 36.05492 21.84064 26.09913 35.70132 14.29143 16.71837 16.06615 13.84784 21.46768 22.06123 22.20424 100 18.60066 56.97968 25.32303 32.72454 18.68077 51.84837 24.45662 2.125604 13.54848 16.77421 26.72524 19.0275 1.256039 31.42282 21.97724 18.38282 24.40021 12.27862 15.90744 27.71951 22.13607 21.7185 27.90661 21.04942 17.8251 16.9261 56.49475 24.7528 27.56357 36.19751 30.01172 11.51577 21.6274 25.92921 8.649 16.04555 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 59.28352 52.51735 31.18299 64.68193 58.34193 57.81743 84.42191 81.63019 56.61742 83.53781 47.56859 57.5678 55.63156 100 43.43275 36.04364 51.40984 43.69319 53.7636 46.65664 61.38985 65.02447 56.54624 40.53273 62.57761 59.89409 50.73301 74.78004 52.55251 86.90726 81.59065 59.09435 43.63317 54.35476 56.83981 48.50954 47.77684 50.94701 45.9008 42.86665 58.14464 47.82573 53.1439 85.1022 45.89585 38.84824 41.5446 54.58621 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 16.35519 59.34283 54.20846 6.341045 30.78434 49.95333 93.36638 51.49308 69.24627 86.85815 50.66879 69.3499 61.22921 13.9001 61.36767 50.64037 60.10464 67.02109 61.17489 14.05313 37.79128 65.6039 33.0807 48.15837 67.89178 31.96847 43.14104 47.27391 49.54301 33.16753 59.08014 81.72809 31.80016 100 35.75753 18.78027 62.90921 62.15748 19.44474 42.21042 80.14772 44.06326 50.01215 52.1927 48.01311 37.57331 47.69397 65.2615 82.46429 31.40998 41.22987 54.75714 56.40605 50.14661 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 25.32177 58.25555 31.2628 46.51147 52.7943 29.78133 94.6334 39.21463 66.21208 87.7711 41.39374 73.43193 51.89477 48.03867 50.79285 35.71201 39.30866 41.44214 53.79235 22.09489 39.57297 51.95977 54.17334 43.26733 61.94762 40.81076 41.68934 79.87157 40.62725 74.35194 89.61913 38.45501 45.02769 58.47329 46.21674 43.37432 56.81471 70.25172 16.3768 66.69117 33.21722 42.6231 49.14423 100 44.57611 47.42449 69.01704 62.4161 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 17.25285 39.18309 12.18374 16.16682 53.27805 12.36331 64.20255 47.07216 57.50152 73.17767 22.3044 74.29116 43.76899 55.6292 9.241984 29.4352 46.99112 31.383 8.178039 32.02697 49.13039 37.33088 35.92226 54.49336 23.57151 26.40435 81.03796 14.27947 78.55017 100 31.89359 31.89959 39.65102 21.85831 42.52824 52.30429 53.44234 12.41802 70.86478 16.78471 22.34524 27.20885 72.7028 92.3623 42.52925 56.47202 52.87406 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 46.53771 17.07494 31.28102 27.6538 22.59595 48.91845 13.49812 18.54655 15.29459 11.93588 11.43855 22.42463 100 12.99138 96.98675 16.57761 34.43631 13.59648 59.98161 20.0883 15.3642 17.9238 19.04943 20.05569 18.77975 12.34374 12.10166 19.24614 24.36922 16.96008 15.77644 27.6305 25.64734 10.94122 9.413917 81.36815 14.91985 25.02291 23.39776 13.68323 12.33601 26.71883 8.951909 10.84403 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 15.54826 8.353114 39.30686 8.441609 4.799932 11.58538 7.543637 40.64972 5.527852 32.90526 4.969165 7.281795 8.158073 5.957208 9.471008 8.289426 8.948845 5.426815 14.22141 7.990377 1.903424 69.22865 8.823868 10.25657 2.343136 8.587655 49.85768 74.54536 14.39633 8.063671 8.803079 4.518171 36.44708 44.38139 8.874591 8.808429 4.08653 8.12879 10.0067 6.183807 36.69049 3.457178 13.78465 36.07038 9.051105 89.46033 100 6.794837 2.99187 11.84936 5.597197 70.60741 13.49692 26.48489 2.695785 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 37.81599 51.99855 38.90002 54.04925 65.76413 34.78668 83.64594 55.67489 64.99416 100 48.30315 61.21877 67.68877 38.62133 54.32315 43.63913 49.51716 57.75776 52.49655 36.33077 49.10835 9.641228 53.2426 49.10335 53.10766 52.74998 8.979686 67.60768 57.3451 71.54546 47.61271 61.83359 6.670143 73.92233 48.43213 48.39986 51.4986 59.13107 47.22334 51.14215 57.58114 30.81647 47.31136 45.86112 7.052609 58.42519 58.17361 70.6168 41.4516 5.461684 48.82702 58.84383 51.14248 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 56.90799 54.08002 67.94829 56.41293 66.59097 62.30399 64.34164 42.75687 58.81557 58.18164 36.83452 60.64949 67.86152 100 47.64191 62.55647 55.41515 63.24475 60.14189 74.15453 61.74302 23.89597 53.45954 47.58679 55.69941 58.38041 5.285314 6.177032 55.29108 59.87649 54.02683 52.84657 41.31345 28.834 55.1281 56.57014 60.92494 58.81733 60.91465 48.29036 69.6777 72.43916 39.4658 36.80264 6.651071 26.17606 53.64986 71.1567 63.32471 49.53641 6.880182 50.01317 30.8845 52.88865 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 80.29892 49.4282 44.52514 29.97288 29.44456 23.21445 100 28.1362 55.92982 82.67117 38.14511 51.02588 31.75319 38.95017 49.93969 61.17468 23.68725 34.45905 41.48596 25.98792 26.95254 40.74185 32.82199 44.58727 33.66099 1.002916 33.08717 44.25956 77.26971 30.55851 63.88639 91.98919 33.9749 34.95134 35.27447 25.09971 25.94637 64.66816 61.83689 13.97985 44.22136 22.44278 24.83402 37.84211 81.95111 34.35718 55.79963 51.26197 57.65982 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 52.25771 70.59471 81.99339 52.42291 64.59251 68.6674 76.32159 54.73568 65.03304 62.77533 51.81718 67.95154 84.96696 41.85022 61.50881 73.23788 61.01321 70.53965 63.38106 50.44053 51.92731 60.51762 63.21586 65.4185 80.67181 21.14537 86.17841 56.27753 68.11674 52.14758 58.31498 52.5881 31.0022 52.97357 66.35462 56.22247 70.37445 75.22026 63.49119 65.47357 100 66.02423 66.18943 53.4141 62.6652 45.20925 62.88546 75.4956 70.09912 51.10132 50.66079 44.71366 81.88326 52.86344 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 64.16544 56.73759 64.4585 100 56.73759 75 60.1665 46.92376 64.53901 61.2069 36.17021 57.5 47.51773 46.66667 77.18391 61.99468 67.0115 54.23851 52.58621 66.00799 72.66844 44.68085 53.30867 64.22108 62.72989 60.44204 60.3489 53.33333 59.37576 53.83855 68.10345 61.46735 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 87.9598 13.01842 92.41871 51.33981 50.048 23.71103 13.74201 10.12222 18.35331 24.05824 28.06925 27.41727 85.6947 67.48984 32.44813 71.37526 21.12264 35.11242 29.36826 24.52019 59.80013 13.10478 31.24343 37.02921 24.7359 28.00867 11.51851 23.81843 39.23062 9.197301 15.00857 33.64574 61.80194 69.68302 95.53072 64.51376 29.59292 38.10052 92.84724 29.46761 25.59135 74.83514 56.70564 14.43501 22.25567 100 11.74803 33.2284 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 55.82102 64.7032 48.33656 66.29577 87.24165 61.76849 52.58054 60.28721 62.21658 40.21957 54.18831 59.78876 69.25526 100 62.73904 55.71722 58.70892 21.07654 56.23181 49.04953 58.76392 58.83027 54.90276 61.32561 60.41419 59.71181 59.83261 58.10138 59.77412 35.34602 47.23531 73.29284 72.80473 62.30434 66.65513 72.41705 55.74721 60.85889 62.51005 61.93925 58.61967 34.51349 64.44745 44.34454 61.15938 21.3656 34.47639 63.52423 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 50.98039 52.19077 52.08772 69.98688 91.80335 56.80484 18.1611 100 34.57384 14.9849 57.85299 39.02424 83.48668 87.77948 50.41463 49.67756 65.80559 88.08649 41.24588 64.01456 73.90425 39.81045 43.10557 59.50346 43.78891 0.5681168 76.60683 52.27382 15.24847 69.20573 12.13702 0.3692314 16.34922 81.96421 54.99405 42.58848 87.1209 50.1935 27.5354 30.24091 56.84792 36.19615 74.59486 87.66237 90.37403 18.47828 41.2419 59.24419 12.55573 32.05817 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 3.391572 4.059609 12.59626 6.789118 4.573484 9.019688 21.20376 7.664015 4.131559 3.715405 5.012202 6.39684 3.72981 3.904656 72.53634 6.297414 4.823457 4.034611 14.70135 5.127077 20.47427 28.94586 100 4.308238 3.85406 7.306463 5.408845 10.27658 9.120188 7.672976 7.332024 6.361532 7.741899 5.411951 16.14628 6.180908 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 43.09272 47.51508 28.20863 51.94487 49.3112 48.30581 100 24.0441 72.66811 91.83266 46.9887 72.77472 50.56802 94.03658 55.32403 79.4481 53.6996 54.53249 50.25328 50.202 56.94999 11.64975 67.49261 63.71257 56.02563 61.47834 14.30672 51.50222 54.54992 96.09993 54.27317 76.15678 77.74028 37.47699 53.27762 58.70468 42.89203 58.97288 57.61283 74.85094 54.70407 57.27174 38.675 12.2629 42.88285 44.9873 95.8994 53.98372 57.34401 72.75104 72.80169 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 4.676362 1.786132 17.07532 6.03858 6.848701 27.8771 5.632504 62.25635 6.962836 5.728521 2.247474 2.520289 3.260449 51.66217 2.413547 95.14488 4.73671 84.6428 5.783234 17.38191 14.18832 5.640638 7.494048 3.987398 4.362978 0.8712103 12.32964 10.69359 3.734733 1.311205 3.036247 3.770681 4.311965 6.384219 5.228274 6.919676 3.652573 4.7576 7.760944 5.373089 1.190231 100 6.19033 7.697637 3.84951 64.66273 6.895004 7.064773 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 58.558 10.55201 29.23438 12.14895 17.77888 22.39291 12.97079 13.7852 11.0406 10.40376 9.572718 12.36535 12.65615 83.6795 12.60068 100 10.93237 12.48396 13.27688 38.21513 15.76932 0.9876314 11.35831 11.20159 12.21463 11.72713 12.20599 12.06413 11.8839 12.23631 11.31955 11.92637 13.63569 12.01464 12.96168 14.41994 14.05275 11.30647 13.67936 47.79059 13.5992 12.4061 9.865181 12.59403 11.149 13.11855 11.24374 7.319336 12.09576 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 79.21566 19.1499 3.09409 42.63652 82.15974 7.194899 44.49065 35.58667 40.96479 24.65735 29.52866 31.18309 26.71024 12.33433 47.00322 16.77858 26.19372 9.420757 18.41727 6.234792 73.10253 27.42654 19.06032 41.04325 27.20607 0.3140061 24.03535 35.30574 100 31.81701 33.24958 35.20595 33.33786 63.19921 36.11124 21.80879 86.03343 28.41217 50.51411 16.15662 40.14317 28.21478 15.47038 16.21549 29.25109 57.48614 50.50517 40.25494 46.48105 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 30.62464 42.39529 29.53118 36.15422 59.53637 55.69639 52.36263 33.6616 49.28987 50.41627 31.12413 57.02999 53.82937 100 40.07957 56.43014 45.50124 49.00197 32.23236 42.76637 46.49642 37.09566 41.13186 43.67583 40.51541 39.36603 34.04105 48.23744 37.50438 33.55518 43.78204 44.98271 45.9712 58.01182 41.05352 44.8533 37.753 36.75079 49.28535 48.95984 34.58881 62.84767 46.58281 49.33625 49.53762 41.86457 37.04397 42.91803 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 44.57217 35.70279 28.65832 43.98158 61.27568 32.23468 6.67097 72.52051 25.71516 5.549392 38.08758 21.26262 47.66069 36.51673 34.12003 62.09407 51.27398 55.71596 35.71136 18.03312 35.57786 3.66027 25.83155 17.99621 42.92499 34.46012 3.111999 2.68947 52.39897 29.87381 6.680141 47.15695 5.842729 3.002993 8.88505 61.62309 28.21081 39.12908 57.63414 22.37284 20.13054 23.08857 37.94089 62.04393 55.35443 2.705799 2.358293 100 60.3708 7.150741 54.44038 2.141884 25.85173 5.217511 22.14671 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 4.171572 53.45867 31.2459 67.92879 66.38959 40.29074 96.25832 28.53383 76.55537 56.79485 49.01977 75.37556 58.34394 52.84365 45.46689 15.90263 48.32505 49.21929 57.47069 38.73951 90.79324 92.28629 45.87169 62.41362 73.5756 48.79261 55.77156 99.8153 76.30639 66.36156 61.45216 22.51184 76.05314 78.25964 34.9082 100 65.0788 90.90065 43.44584 46.12345 47.53228 6.84792 5.25712 61.70571 82.59873 77.62453 38.34502 96.66366 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 49.86114 28.70765 41.28433 31.71802 26.88249 34.26223 41.72635 31.07994 27.70046 30.30204 26.78329 100 31.41821 52.25493 32.19512 30.25626 38.83295 29.48493 39.27082 36.17649 26.18316 28.17955 25.90573 29.2 37.33957 32.22662 31.70835 18.53035 42.46744 26.17584 35.37804 33.64878 32.72038 30.2439