TagList 6308if diego sanchez lotus B Amount [g(FW)] (keep empty) 0.0609 0.0599 0.0609 0.0599 0.0606 0.0605 0.0598 0.0603 0.0619 0.0613 0.0614 0.0602 0.0601 0.0607 0.0615 0.0600 0.0617 0.0611 0.0610 0.0610 na 0.0610 0.0608 0.0604 0.0613 0.0615 0.0595 0.0604 0.0618 0.0608 0.0610 0.0603 na 0.0599 0.0609 0.0604 0.0609 0.0606 0.0603 na 0.0608 0.0610 0.0605 0.0607 na 0.0618 0.0616 0.0610 0.0604 na na na 0.0600 0.0600 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 date 3/29/2024 8:38:46 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 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 BOTTLE (keep empty) 27 23 38 48 36 16 45 8 30 51 25 26 9 20 24 29 41 7 32 10 4 13 49 35 50 34 40 11 21 14 39 17 3 6 12 15 31 43 19 54 44 42 18 33 56 52 47 37 28 53 5 55 46 22 Chromatogram-Name 6312if_27 6312if_23 6312if_38 6312if_48 6312if_36 6312if_16 6312if_45 6312if_8 6312if_30 6312if_51 6312if_25 6312if_26 6312if_9 6312if_20 6312if_24 6312if_29 6312if_41 6312if_7 6312if_32 6312if_10 6312if_4 6312if_13 6312if_49 6312if_35 6312if_50 6312if_34 6312if_40 6312if_11 6312if_21 6312if_14 6312if_39 6312if_17 6312if_3 6312if_6 6312if_12 6312if_15 6312if_31 6312if_43 6312if_19 6312if_54 6312if_44 6312if_42 6312if_18 6312if_33 6312if_56 6312if_52 6312if_47 6312if_37 6312if_28 6312if_53 6312if_5 6312if_55 6312if_46 6312if_22 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 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 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 CONDITIONS (keep empty) 4 24 33 14 19 23 34 15 25 35 38 45 22 3 31 18 6 8 39 29 bl 2 2 21 12 28 5 47 36 10 9 40 30 bl 1 1 43 16 32 20 44 Bl5 27 13 37 46 Bl7 42 7 26 11 Bl4 bl 3 Bl6 41 17 Cultivation (greenhouse, fiel, phytothron.....) 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 greenhouse greenhouse greenhouse greenhouse na greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse na greenhouse greenhouse greenhouse greenhouse na greenhouse greenhouse greenhouse greenhouse na na na 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 Experiment 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 6312 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 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 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 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 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 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 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 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 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 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 Organ_Name 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 shoot shoot shoot shoot na shoot shoot shoot shoot shoot shoot na shoot shoot shoot shoot na shoot shoot shoot shoot na na na shoot shoot RAWNAME 6312if_27 6312if_23 6312if_38 6312if_48 6312if_36 6312if_16 6312if_45 6312if_8 6312if_30 6312if_51 6312if_25 6312if_26 6312if_9 6312if_20 6312if_24 6312if_29 6312if_41 6312if_7 6312if_32 6312if_10 6312if_4 6312if_13 6312if_49 6312if_35 6312if_50 6312if_34 6312if_40 6312if_11 6312if_21 6312if_14 6312if_39 6312if_17 6312if_3 6312if_6 6312if_12 6312if_15 6312if_31 6312if_43 6312if_19 6312if_54 6312if_44 6312if_42 6312if_18 6312if_33 6312if_56 6312if_52 6312if_47 6312if_37 6312if_28 6312if_53 6312if_5 6312if_55 6312if_46 6312if_22 RAWNAME (keep empty) 6312if_27 6312if_23 6312if_38 6312if_48 6312if_36 6312if_16 6312if_45 6312if_8 6312if_30 6312if_51 6312if_25 6312if_26 6312if_9 6312if_20 6312if_24 6312if_29 6312if_41 6312if_7 6312if_32 6312if_10 6312if_4 6312if_13 6312if_49 6312if_35 6312if_50 6312if_34 6312if_40 6312if_11 6312if_21 6312if_14 6312if_39 6312if_17 6312if_3 6312if_6 6312if_12 6312if_15 6312if_31 6312if_43 6312if_19 6312if_54 6312if_44 6312if_42 6312if_18 6312if_33 6312if_56 6312if_52 6312if_47 6312if_37 6312if_28 6312if_53 6312if_5 6312if_55 6312if_46 6312if_22 Remark (to treatment, short description) Ctrol Salt stress Salt stress Salt stress Salt stress Salt stress Salt stress Salt stress Salt stress Salt stress Salt stress Salt stress Salt stress Ctrol Salt stress Salt stress Ctrol Salt stress Salt stress Salt stress na Ctrol Salt stress Salt stress Salt stress Ctrol Salt stress Salt stress Salt stress Salt stress Salt stress Salt stress na Ctrol Salt stress Salt stress Salt stress Salt stress Salt stress na Salt stress Salt stress Salt stress Salt stress na Salt stress Ctrol Salt stress Salt stress na na na Salt stress Salt stress ReplicaGroupId 6312if_27 6312if_23 6312if_38 6312if_48 6312if_36 6312if_16 6312if_45 6312if_8 6312if_30 6312if_51 6312if_25 6312if_26 6312if_9 6312if_20 6312if_24 6312if_29 6312if_41 6312if_7 6312if_32 6312if_10 6312if_4 6312if_13 6312if_49 6312if_35 6312if_50 6312if_34 6312if_40 6312if_11 6312if_21 6312if_14 6312if_39 6312if_17 6312if_3 6312if_6 6312if_12 6312if_15 6312if_31 6312if_43 6312if_19 6312if_54 6312if_44 6312if_42 6312if_18 6312if_33 6312if_56 6312if_52 6312if_47 6312if_37 6312if_28 6312if_53 6312if_5 6312if_55 6312if_46 6312if_22 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 Sample-Method V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 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 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 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 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 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 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 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 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 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 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos ende 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 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 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 SAMPTEXT Ctrol 150 mM NaCl ai 25 mM NaCl 50 mM NaCl 100 mM NaCl 150 mM NaCl ai 25 mM NaCl 100 mM NaCl 150 mM NaCl ai 25 or ai75 mM NaCl ?? ai 50 mM NaCl ai 75 mM NaCl 150 mM NaCl Ctrol ai 25 mM NaCl 100 mM NaCl Ctrol 50 mM NaCl ai 50 mM NaCl ai 25 mM NaCl blank Ctrol 100 mM NaCl 50 mM NaCl 150 mM NaCl Ctrol ai 75 mM NaCl ai 50 mM NaCl 50 mM NaCl 50 mM NaCl ai 50 mM NaCl ai 25 mM NaCl blank Ctrol ai 75 mM NaCl 100 mM NaCl ai 25 mM NaCl 100 mM NaCl ai 75 mM NaCl blank 150 mM NaCl 50 mM NaCl ai 50 mM NaCl ai 75 mM NaCl blank ai 50 mM NaCl Ctrol 150 mM NaCl 50 mM NaCl blank blank blank ai 50 mM NaCl 100 mM NaCl SAMPTEXT (short differentiation to other samples) Ctrol 150 mM NaCl ai 25 mM NaCl 50 mM NaCl 100 mM NaCl 150 mM NaCl ai 25 mM NaCl 100 mM NaCl 150 mM NaCl ai 25 or ai75 mM NaCl ?? ai 50 mM NaCl ai 75 mM NaCl 150 mM NaCl Ctrol ai 25 mM NaCl 100 mM NaCl Ctrol 50 mM NaCl ai 50 mM NaCl ai 25 mM NaCl blank Ctrol 100 mM NaCl 50 mM NaCl 150 mM NaCl Ctrol ai 75 mM NaCl ai 50 mM NaCl 50 mM NaCl 50 mM NaCl ai 50 mM NaCl ai 25 mM NaCl blank Ctrol ai 75 mM NaCl 100 mM NaCl ai 25 mM NaCl 100 mM NaCl ai 75 mM NaCl blank 150 mM NaCl 50 mM NaCl ai 50 mM NaCl ai 75 mM NaCl blank ai 50 mM NaCl Ctrol 150 mM NaCl 50 mM NaCl blank blank blank ai 50 mM NaCl 100 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 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 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 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 Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu na na na 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 na soil soil soil soil soil soil soil soil soil soil soil na soil soil soil soil soil soil na soil soil soil soil na soil soil soil soil na na na soil soil Tray-No 27 23 38 48 36 16 45 8 30 51 25 26 9 20 24 29 41 7 32 10 4 13 49 35 50 34 40 11 21 14 39 17 3 6 12 15 31 43 19 54 44 42 18 33 56 52 47 37 28 53 5 55 46 22 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 na 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 na BD+N2 BD+N2 BD+N2 BD+N2 na BD+N2 BD+N2 BD+N2 BD+N2 na na na BD+N2 BD+N2 Vial-ID 4 24 33 14 19 23 34 15 25 35 38 45 22 3 31 18 6 8 39 29 bl 2 2 21 12 28 5 47 36 10 9 40 30 bl 1 1 43 16 32 20 44 Bl5 27 13 37 46 Bl7 42 7 26 11 Bl4 bl 3 Bl6 41 17 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 52.69586 31.58878 49.32254 45.63603 48.2398 16.74462 43.1842 55.63543 11.999 28.00642 49.96177 39.45016 30.0556 44.7395 33.0174 27.09419 30.42939 25.75102 32.4074 18.40075 37.43056 42.33161 46.52268 90.637 29.73155 24.16741 33.93169 47.08372 23.97664 44.77247 25.98533 30.16221 32.38081 100 29.68525 24.04101 48.85389 31.46842 25.68456 36.59005 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 11.84965 45.25121 12.65462 16.86797 14.51359 46.35609 10.75847 14.05748 29.50864 13.09723 74.22899 26.62582 62.27576 8.124968 13.25978 16.51961 8.397917 32.24626 48.26907 15.09163 6.966681 18.37312 11.46479 79.38549 8.033915 57.13119 42.43169 19.8121 15.35218 73.10014 13.92913 7.052979 100 25.38997 16.24226 17.28992 52.80839 44.4318 14.33848 27.67408 59.36842 44.83573 7.235392 46.88477 31.06932 38.33128 13.244 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 43.37239 5.626454 3.286022 4.392548 6.088383 5.649788 3.347755 5.537045 3.732442 3.654494 4.920221 6.405701 4.713161 3.162159 4.549498 5.403998 1.790524 5.889036 7.267679 3.971745 3.784507 3.568546 3.63529 2.575694 3.297944 2.288375 3.820377 5.133023 5.516221 32.05823 7.41213 5.318884 100 4.338535 5.046988 7.166224 4.223072 3.494773 5.835214 1.363133 3.912558 3.449008 35.49604 4.361744 1.110038 4.309842 3.296454 3.895072 5.477312 1.579994 3.460115 1.610536 3.657281 6.182211 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 100 2.33686 7.120827 3.577487 3.179505 2.316396 7.003987 5.675254 2.322362 9.01077 0.9118301 2.081923 2.051565 12.5916 4.95525 3.571996 16.76788 2.155813 1.116703 2.476705 12.76752 3.387882 3.407293 1.416499 16.71643 2.756904 0.9116622 1.984425 9.726713 0.8857294 5.112926 0.2068377 12.20402 1.356215 3.636591 4.532741 4.529322 1.030499 0.0466236 1.661771 3.349293 2.930621 0.5387135 0.01449396 1.876822 16.12641 2.604999 1.73924 0.09054566 0.0301714 1.780417 4.441194 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 100 14.67099 13.50079 13.91311 14.57832 11.22984 16.75497 13.7356 29.65105 12.5537 11.91236 13.73117 17.2175 16.34451 62.02464 16.16942 17.33663 11.16012 17.60882 11.55114 50.90852 14.22113 94.00134 21.94845 10.77925 16.76825 17.91761 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 97.70115 99.33222 97.70115 99.33222 98.18482 98.34711 99.49833 98.6733 96.12278 97.06362 96.90554 98.83721 99.00166 98.02306 96.74797 99.16666 96.43436 97.38134 97.54099 97.54099 97.86184 97.54099 97.86184 98.50993 97.06362 96.74797 100 98.50993 96.27832 97.86184 97.54099 98.6733 97.86184 99.33222 97.70115 98.50993 97.70115 98.18482 98.6733 97.86184 97.86184 97.54099 98.34711 98.02306 97.86184 96.27832 96.59091 97.54099 98.50993 97.86184 97.86184 97.86184 99.16666 99.16666 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 6.936965 49.74345 5.061725 7.178948 15.67806 66.68417 3.687598 6.39864 32.50551 4.789565 36.94138 9.06185 76.7521 2.976301 6.45822 16.51488 2.566185 22.40948 35.17663 4.486222 2.606165 17.58322 4.868109 100 2.736922 36.21216 16.59455 9.434793 12.12599 44.43995 4.383414 3.0237 69.37934 36.5951 5.132903 12.66075 20.22766 54.11192 4.896439 45.51482 31.19508 18.9095 2.544217 45.82011 20.99039 21.06637 4.564892 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 100 7.436234 10.31427 11.8222 13.70645 8.065275 9.924827 7.774782 0.2858129 6.164741 5.915893 21.35602 7.731637 11.90131 11.43452 13.9639 9.893432 10.90261 10.96386 7.511305 11.75656 12.25167 12.08093 7.244579 15.93031 18.57798 7.210873 9.120259 43.07877 5.880429 13.37929 17.04651 9.400407 11.79785 10.83587 10.92575 11.20743 7.963581 9.065629 26.48944 9.157835 13.96602 8.000996 9.716051 7.006539 13.07527 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 100 11.71773 12.94045 10.89827 11.13548 12.05996 14.54491 10.96927 10.12093 13.75774 10.26539 11.62899 11.53269 14.36555 13.3739 11.61797 15.09076 10.55309 10.13113 13.60756 15.13839 10.98004 11.51822 11.33607 16.35275 10.84603 10.37928 12.36569 42.40993 10.66775 15.01548 17.27817 10.96251 12.16024 12.35643 11.25006 10.16268 10.85265 10.32636 38.39048 10.09015 0.2572388 10.33947 14.88045 11.00778 10.4105 0.8503469 0.6152862 10.32696 11.35289 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 86.30444 29.72882 25.14141 40.71859 33.35213 31.03504 32.80269 24.06884 28.7931 27.49515 33.91289 59.55299 32.10807 26.513 27.52259 27.55449 26.26917 26.26652 25.82876 22.9301 29.24146 26.4482 26.63976 33.10686 29.93119 63.10512 31.17397 22.57911 80.83754 42.27901 31.07527 28.5236 54.17199 42.88936 25.91061 25.83443 100 30.56562 23.81772 99.03384 49.89885 41.35188 32.41311 30.33426 23.33788 38.87945 27.06199 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 44.0876 6.28055 6.515051 8.155406 6.295309 5.934927 7.528101 4.939907 5.488823 8.310641 5.411446 5.573327 5.37602 5.753837 6.164294 5.816808 6.895306 4.915655 6.300487 5.157954 6.364344 5.489488 7.448787 5.961466 8.034187 6.370634 6.601454 4.945003 5.795877 21.5759 6.667562 5.786743 100 5.390241 5.265083 5.740816 6.110141 6.854046 4.78041 11.53951 6.916391 6.6609 20.7627 5.831215 11.57804 8.243334 7.402721 6.202217 5.831323 11.34958 6.180746 11.11669 7.283689 5.700527 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 100 6.60992 19.05331 17.39769 13.27557 5.215827 19.65088 33.54935 13.39294 23.79681 12.22152 24.60638 1.533069 29.34722 24.413 4.928535 24.77811 25.37279 5.427047 20.54227 39.48689 6.448481 17.03252 1.3293 24.41872 9.666091 12.64776 20.17843 73.81694 4.807832 23.45887 37.59715 40.51963 9.762959 13.48795 26.6806 6.883346 18.28022 1.064924 15.0557 53.46742 7.452177 4.297302 21.108 4.77853 15.7186 7.825913 20.3385 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 88.33311 29.02091 34.7451 38.57129 47.80141 38.18435 33.62896 40.558 38.79679 19.63957 6.083926 24.13587 25.90866 24.13754 29.86147 48.44242 25.15029 20.93848 8.46048 20.6871 27.69146 34.45726 27.95968 23.52071 35.1214 19.19077 10.47794 20.22246 100 6.570776 27.79612 30.36978 10.35592 41.53894 26.54784 43.25502 6.741422 0.06883474 25.15214 24.15283 21.75295 10.86797 0.0228404 7.032799 28.66114 52.27844 18.33626 0.1207869 0.02718916 8.770874 38.99762 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 38.9306 5.567916 5.819171 6.923182 5.45653 5.186282 6.973058 4.562239 4.898227 6.855376 4.988191 5.181996 4.924374 4.883602 5.186504 5.025995 5.993518 4.825771 5.389527 4.646687 6.493484 4.607261 6.733776 5.335047 7.468773 5.265401 5.994211 4.640234 5.076238 19.7724 5.575818 5.11871 100 4.625124 4.80559 5.130151 5.313705 5.942399 4.336774 10.58707 5.970251 6.127307 19.07504 5.20936 11.1735 7.963563 7.394614 5.555955 5.490499 10.91086 5.949977 10.85253 6.749438 4.900719 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 100 19.8426 34.41321 26.88033 20.14738 24.18081 29.22232 23.77556 21.76098 21.24467 16.1488 17.01706 24.0065 28.67191 27.09254 26.68539 32.37858 17.0685 13.60766 21.32313 27.3713 22.15094 26.98293 17.94409 37.13109 19.44533 18.4697 24.66875 74.82226 16.18797 31.06237 30.43858 15.64048 24.71743 26.28303 29.94999 10.80671 22.21274 29.98888 34.65155 16.57765 18.52017 31.93078 24.22602 23.8336 16.91945 18.2047 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 23.24329 80.17905 65.87657 89.41163 60.17152 97.82375 66.22985 93.72805 90.01616 61.34797 54.58323 73.05196 93.8446 45.72912 76.86631 70.97032 38.00638 100 54.32663 86.07335 24.11853 51.92268 60.35026 82.47166 63.76896 37.03043 65.85903 48.68244 65.812 73.14114 33.78393 85.37335 49.52556 74.28608 90.19782 76.08644 85.7544 48.27801 2.092452 51.1463 62.34791 42.53341 46.63663 1.614709 39.61127 37.46964 76.73815 72.59708 1.04561 8.741523 2.398587 42.49918 80.35964 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 100 12.42863 7.738267 15.10747 7.081182 7.567702 12.47785 3.905283 5.972607 17.27029 12.09379 13.3101 4.424407 9.866751 12.21535 7.165685 9.566548 3.735711 5.152208 4.391286 4.428205 6.112322 15.33019 6.711608 16.33138 6.56374 8.72939 4.568567 10.5907 24.98306 8.175264 8.236818 59.16768 4.10701 5.280988 7.088159 5.255624 10.30879 7.241917 24.50859 10.53301 9.445469 31.46935 4.998567 24.92859 18.43014 14.08863 7.310958 14.54765 24.16193 4.850137 24.10378 12.77489 10.98167 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 21.64205 3.244955 2.46137 2.331329 2.50691 3.918601 2.929879 3.549781 2.44693 2.382619 2.992428 2.893289 3.884758 3.378329 2.922343 2.950245 3.313061 3.166569 2.713962 4.101243 5.754895 4.216955 2.883278 2.650686 2.955362 2.792574 2.086182 3.430322 3.321064 14.45401 2.314182 3.728501 100 3.543848 3.523943 4.388037 3.1013 2.43626 3.026352 3.718232 2.548077 2.120339 10.84193 2.347659 2.6773 2.931973 3.023034 2.044502 2.928984 3.309449 5.062148 2.359328 2.270856 3.037531 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 40.28881 2.314893 16.66787 24.97528 4.985472 1.0822 26.71285 61.08185 24.50568 100 3.78453 9.932882 0.7269282 11.56932 40.56761 1.661498 7.151889 43.46923 0.6944141 18.15482 1.037754 6.598474 5.305165 26.47113 0.7928003 3.470023 1.25263 9.824084 22.63206 28.80643 1.587072 15.91754 27.20959 5.637543 1.180423 6.317074 35.42746 13.51764 0.9512839 0.9998072 0.7018843 27.46483 53.29825 0.5842588 0.8879044 1.453507 6.925749 1.726601 18.73968 0.9874634 0.9257741 1.788217 7.450318 5.831138 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 84.24348 36.15716 30.95395 35.33764 33.82361 34.52744 31.517 25.64287 33.61581 21.49492 37.75125 45.40595 34.18843 25.38683 31.42398 29.78113 24.3217 28.61828 38.92507 28.08737 8.399911 26.43781 32.26945 26.64162 32.78891 30.09275 43.44084 33.83873 32.56204 76.36819 54.18444 27.86394 22.59661 40.64922 29.47666 31.62611 32.55358 53.8733 4.891037 33.10542 28.56988 100 42.30193 5.50458 47.88869 25.20033 31.18322 24.58483 4.820477 5.194021 8.130548 36.29439 32.43006 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 100 5.151441 9.483968 10.2658 7.969669 5.52076 11.70233 6.440619 6.168029 13.49391 4.436218 6.499353 3.26204 11.97035 8.534883 7.36561 14.73828 5.124065 4.16087 5.113233 0.2134679 11.57395 8.816884 8.804864 5.851001 12.64446 5.839054 3.320061 6.68294 22.93033 4.163337 8.319612 5.293988 10.95224 3.282073 6.413206 10.3755 8.256536 3.294941 2.495211 5.449379 8.566146 15.67667 3.213692 1.62411 6.154345 16.33733 7.110639 6.513584 3.590571 0.1611502 2.488647 6.165718 7.613509 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 21.96906 2.650492 1.659048 1.167733 2.338062 2.079595 1.602417 1.560526 1.45609 1.278742 3.208813 2.569159 3.808223 3.10956 2.340896 1.595133 1.736712 2.497574 1.934222 2.501393 5.534343 2.571908 1.445216 1.281174 1.265705 1.228993 1.426546 2.111893 2.669674 12.4353 1.648381 3.30656 100 3.853274 3.227093 3.083258 1.192267 0.8936164 2.601864 2.972337 2.170162 1.393902 11.95189 1.246475 2.759681 1.170908 1.182145 1.051215 2.096105 3.229339 3.386829 2.303124 0.9679852 2.229891 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 100 2.872623 6.408381 4.775491 1.512479 3.080924 7.143462 1.080137 1.740962 9.973041 6.230584 1.226605 6.236858 8.954166 5.900158 1.863055 14.16919 1.130337 3.795026 2.38462 7.317842 2.913289 5.194426 5.879097 12.99451 4.593993 4.233054 3.545369 6.220873 5.431436 5.098791 3.440439 12.73566 1.239751 5.890286 2.504118 4.892735 5.670608 2.479905 5.022117 5.88427 4.811928 3.149939 3.105173 16.91953 2.154845 3.042534 7.096521 4.170559 2.764422 1.936042 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 36.82085 3.78291 4.714903 5.036344 4.631019 4.07459 5.385376 3.293605 4.171057 5.963122 3.494155 3.850597 3.546022 4.744771 4.270648 4.510783 6.962029 3.090458 4.062203 3.66374 5.625875 4.718661 4.71946 4.56535 4.423968 5.907377 4.441482 3.443187 3.713889 15.58745 4.245985 4.262057 100 4.146726 3.721112 3.571093 5.269417 4.827051 3.306971 6.390977 4.185609 4.53812 14.07904 4.33085 5.933177 4.532698 6.513019 4.127365 3.789419 6.11247 5.536737 5.895881 4.6149 3.914957 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 85.24634 15.66108 14.72942 21.37431 14.48804 13.77847 19.16186 14.28937 17.43802 18.64495 13.35197 14.37693 13.29954 14.41664 16.36185 14.86069 15.89634 12.40794 9.949251 13.8926 3.776991 14.00828 19.26596 16.67629 17.13571 12.51849 15.34373 9.809889 13.09873 51.04824 10.88338 16.51548 100 12.11006 10.98756 15.2855 10.6132 18.51776 11.75389 11.60785 15.25421 16.22247 29.13276 9.666807 12.46316 16.69436 17.11553 16.65345 14.60335 8.050663 4.139173 11.97431 14.2828 16.08371 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 38.90951 3.934769 3.288996 4.16847 2.74306 3.573873 3.444091 2.490486 2.545624 3.407367 3.149284 3.637008 2.629911 2.949987 3.686536 3.247407 4.269589 2.249489 3.009062 2.378392 4.802082 3.512637 3.114282 3.236517 3.431025 4.609345 3.058528 3.189656 3.490072 16.09947 3.16028 3.708111 100 3.908231 2.673931 3.194482 3.957227 3.287521 2.536911 3.547295 3.380732 3.499785 13.76163 2.542877 3.864294 3.605542 5.060168 2.50844 3.461044 4.542532 4.071446 4.081076 2.862819 3.402596 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 100 1.954741 4.834198 3.608851 1.475535 3.902763 5.744041 3.68586 2.488037 6.205409 1.530897 1.710584 4.047348 9.033193 3.105103 1.896451 13.22623 1.963222 1.397099 6.527117 3.031819 3.044563 3.589836 12.28909 1.764623 2.524776 1.503557 5.857127 1.172932 2.934359 4.743398 2.757454 2.295886 4.232316 3.741067 0.881723 0.9818614 2.812913 2.778317 7.880861 2.221626 1.788568 15.17464 2.032551 1.955869 3.931813 1.464893 1.845675 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 12.57773 12.555 19.61276 17.70373 13.02416 39.70626 38.12415 14.44893 26.48041 61.31448 10.16526 17.04001 8.381318 50.95137 24.95418 21.80351 9.426642 16.46014 11.49526 32.50748 27.64 51.75423 31.87919 16.92689 5.959045 14.27301 6.228533 21.51823 32.07093 16.86606 100 4.738104 9.398837 5.402668 26.97509 28.16246 13.55775 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 80.91086 23.65647 19.96659 24.01705 21.68262 22.6586 19.99835 21.0889 21.13595 15.4998 15.57772 21.09859 19.52772 13.40055 21.42325 22.04557 13.32233 23.94777 22.06721 15.61925 14.40895 19.59269 24.19462 18.23934 16.17147 11.92157 14.82001 19.53564 100 17.82146 20.67168 14.92906 18.46937 20.26951 17.21648 22.09058 12.96822 17.92075 21.18121 45.40578 13.42974 20.87663 14.53009 21.20422 22.38706 15.61913 22.96028 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 100 3.265008 6.386098 5.142262 4.17448 3.420923 6.634012 3.087232 3.22516 8.472702 2.574959 3.190457 2.355284 8.903719 4.921806 3.71492 13.76783 3.309547 3.138767 2.824148 0.09878938 7.762387 5.079801 5.030181 3.328325 12.52588 3.156983 1.745957 3.337234 11.70744 3.203146 4.738569 2.033948 5.877261 2.018454 3.088489 5.346629 4.760293 1.632624 0.8274963 3.584814 4.877 8.771478 1.763313 0.4245288 3.737047 15.64006 4.151009 4.078886 1.417535 0.06312075 0.6792187 2.834909 4.09981 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 100 9.192293 11.74837 11.21864 11.27177 9.427564 13.40756 7.502164 5.426939 10.65394 10.91825 15.34753 8.896802 12.07689 10.60093 8.800304 13.12242 8.585935 8.340775 9.746153 13.85836 11.2316 8.906458 7.065428 13.66833 17.30471 8.477232 7.821937 40.76218 7.54656 11.69167 14.66957 14.92362 9.837166 13.24456 10.90189 29.19814 6.996445 9.890007 38.21774 17.9801 9.342853 15.9847 8.301313 8.173601 7.687466 10.8573 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 19.0139 60.44382 37.38723 44.17107 36.37338 67.40773 34.86904 29.34502 60.34401 30.71074 69.40533 80.51838 70.82201 27.34082 35.14384 36.90783 28.88821 44.29372 45.23547 29.97461 32.96977 35.10146 37.38971 71.9874 30.33099 78.21546 43.21609 37.38174 23.9607 48.62122 34.45697 27.51687 81.54603 38.66608 37.20705 37.27859 100 0.1220536 64.30951 37.59343 24.72434 61.29945 42.36562 21.68451 72.98413 38.60374 0.2086986 0.2371036 37.88498 33.0601 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 100 56.19083 17.14849 17.14272 9.52502 15.07782 20.50078 19.36361 18.66701 17.14025 11.57964 33.96267 4.695235 17.06274 16.24004 10.8249 14.80011 7.439619 18.59061 20.82648 12.43939 19.40313 10.79479 42.45712 29.79903 18.2873 51.28061 17.13453 10.64759 54.24661 13.89159 20.91267 43.92745 35.79854 11.45707 12.87426 9.039377 20.87387 20.85701 16.04278 30.19334 42.81203 15.80703 52.32292 22.63241 19.75536 15.82244 10.06962 52.4922 12.90845 15.70602 15.37204 21.96376 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 100 4.9419 8.473093 5.641749 4.702013 4.949595 7.548549 5.065782 5.131635 7.268711 2.463259 3.10468 5.070003 12.73822 7.342984 5.475161 13.07451 4.005408 2.673934 4.327433 0.1246747 12.61248 4.473424 5.281313 3.824822 14.83797 4.600652 1.90106 3.420358 18.84458 3.266922 7.131487 11.69747 3.078983 4.959108 6.493478 5.959527 2.523141 0.5594293 3.929731 5.198949 6.239103 2.163083 0.348261 4.371513 16.29416 5.445452 3.690266 0.7241505 0.1214488 0.5056634 3.456119 5.256323 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 10.07813 5.042961 4.018388 2.525081 3.098653 3.974034 2.746287 3.606393 3.023025 2.422009 100 27.54728 8.292344 5.501053 3.478082 5.1193 5.844265 9.557876 31.37064 1.35703 4.314491 2.862326 5.550689 3.181261 10.11719 32.37726 38.82572 2.625281 5.3008 63.84439 2.983814 1.402192 3.217025 65.24119 2.377659 1.255292 4.068274 94.94642 3.045325 3.457694 50.49483 51.48545 41.79918 2.508774 2.205516 2.681738 0.1801597 28.48697 5.333017 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 36.53135 8.057998 7.30986 8.942278 5.828742 8.366078 6.649718 18.93028 50.41357 12.87413 7.233119 28.34253 6.968245 6.227418 8.959509 6.779585 7.737761 8.243677 11.06014 6.084226 8.350368 6.156361 5.654902 6.672476 7.162987 18.62026 8.655972 12.19591 31.891 10.29112 4.348796 11.14083 10.14738 7.318582 8.314893 9.51722 45.46549 5.831308 6.870102 100 20.57486 7.908784 3.680786 5.314872 5.666058 13.39248 8.020125 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 5.514686 7.793031 5.724764 6.167897 6.48112 6.239698 6.237101 5.747254 6.453421 4.538837 89.27041 30.46593 12.5696 8.971353 6.073051 7.75948 6.425991 10.19321 31.73838 4.382824 0.1343445 7.027881 5.206468 6.686383 5.916938 8.514525 35.78977 30.32598 8.048158 12.8098 76.59267 4.615978 3.680665 4.855163 65.47152 5.488185 5.885837 5.727046 100 0.3556208 6.0347 6.055376 28.90657 53.21756 0.03705901 39.77414 5.847676 6.186511 5.309523 0.1483896 0.0664129 30.75248 10.49651 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 100 11.00902 9.379649 11.80084 14.26082 13.15075 13.77379 16.68179 12.28148 7.728083 4.457278 7.801873 10.31158 12.10779 11.24623 12.7941 12.52664 10.34307 6.661872 9.577415 15.72891 14.26283 10.72878 11.22958 12.60698 3.671967 5.24006 9.03829 41.50661 6.722776 12.55287 0.5007675 13.0896 3.404666 8.996541 11.36301 14.33251 1.206555 0.2764117 9.96932 9.153378 24.26366 3.652985 0.2281636 9.949209 21.41102 12.2284 8.221405 0.3144583 0.03003256 0.2542301 7.5 17.58 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 100 7.954455 12.99682 11.99121 12.52897 10.50428 10.57888 11.2374 9.175404 8.268441 4.041057 16.10064 4.972336 7.399208 15.46581 7.61873 9.52892 8.231194 6.524781 7.987478 16.70505 7.831409 7.451911 2.675522 14.63877 6.910624 6.564192 25.08526 43.89444 13.55181 16.65985 12.08677 3.944379 11.76946 17.21301 8.657019 9.688319 4.738645 7.461621 23.13937 9.481169 13.42909 7.867496 5.037389 8.459275 4.342989 12.84554 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 42.6083 6.826646 5.88831 8.429602 7.159997 7.647951 7.063496 5.811801 5.309337 18.01635 13.05436 56.49905 10.59608 5.495245 6.518928 6.960992 6.072528 6.117338 10.91713 5.135612 3.245662 5.243936 7.002886 6.30005 8.690919 5.21067 37.9431 6.199279 6.816127 23.25102 18.84334 6.712104 58.29027 5.78049 11.05742 6.763467 7.14888 6.424964 100 4.533707 8.340547 7.22503 64.02422 48.4399 4.225738 9.798165 7.276739 9.127694 6.556858 4.568989 2.848223 4.53486 12.81996 7.089051 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 98.61567 58.55756 45.91575 57.80629 59.99645 66.63072 49.46912 64.73206 59.39204 39.81308 36.22243 54.15971 59.18263 37.67017 45.15829 58.9404 38.13713 58.91681 40.00095 44.4041 42.28318 55.86064 44.54568 56.39437 40.2373 43.84109 42.3778 44.72521 100 44.12301 50.29288 11.16916 39.28694 43.47924 58.85815 52.18995 55.69286 38.35863 54.75954 43.87706 64.48566 44.29283 46.10532 44.26229 58.16155 51.4539 44.79824 56.4566 09ec5004-e0f7-4325-b392-59a264daf51f Homoserine Acid (Amino) M000019 101 L- C4H9NO3 InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 672-15-1 ChEBI:15699 C00263 homoserine 100 14.47691 11.00364 15.41328 13.23236 8.614109 13.56168 18.72521 11.41759 13.20606 9.516311 16.11347 12.54117 15.54771 12.6059 52.18018 21.10978 11.85912 9.498144 18.64108 42.64143 13.50314 10.60517 16.573 11.62485 13.61795 11.87391 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) 100 24.17057 22.80961 17.8566 22.76422 26.69418 19.02221 22.06048 23.76089 20.19512 25.38564 48.15095 30.6545 15.85339 17.34296 22.0008 20.01489 14.92774 18.49508 12.665 15.1145 21.75543 16.01254 28.38824 21.99182 57.02182 21.07763 14.06271 67.58959 26.36654 17.44386 15.04284 36.44991 27.4508 18.94592 24.07669 83.91849 2.369664 25.56947 17.38114 91.23246 38.68982 22.62016 14.1078 27.97838 13.95409 0.9287905 3.686872 24.56515 19.00456 f5fd384d-e823-4920-b313-6476a1f3f0c5 Hydrogen sulfide Acid (Thiol) M000293 101 no H2S InChI=1S/H2S/h1H2 7783-06-4 ChEBI:16136 C00283 100 13.48184 16.79663 17.26684 19.06859 14.37388 17.90999 13.7317 10.26711 19.09638 11.16117 17.7809 9.84058 10.48348 12.8663 14.73917 15.42674 9.700489 14.47709 8.645286 4.005293 9.472011 18.37613 14.79415 14.31923 13.35157 16.22168 9.286986 9.657086 39.15575 13.64094 13.26983 68.19164 7.654552 9.767647 16.13603 20.74945 17.09 16.79861 5.636164 13.42873 13.8584 39.91191 14.07336 3.923487 14.53406 15.60749 17.21034 12.11007 6.977863 3.072338 4.415612 12.60426 16.53637 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 54.69417 42.02002 39.88411 50.90173 48.28189 45.99823 42.39097 45.51605 44.03826 35.65522 42.31765 66.61135 42.91708 29.59555 37.47817 51.59415 20.98575 38.55767 39.17723 32.53174 32.03651 42.55222 39.87177 41.15891 31.51106 55.75633 41.41867 37.73913 85.67946 46.34526 34.96909 29.6023 51.20311 46.01455 40.98337 39.1674 67.03132 40.47096 39.05052 100 52.91536 48.76891 30.85856 44.32798 36.03469 49.89174 45.93601 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 55.95931 15.70001 10.19416 14.57891 8.258209 5.195807 20.50965 4.761047 16.13469 19.92184 23.80865 35.22181 1.698012 11.93223 16.68562 5.242093 22.82849 20.16566 20.04161 4.892692 4.482334 14.50507 3.304761 51.55473 23.74725 22.56763 99.97729 30.49397 27.64965 5.79487 60.67702 2.894972 29.87556 4.243908 100 1.987147 14.66447 81.60989 51.39122 12.59332 2.355419 8.816716 11.29062 0.6489415 18.66185 12.68797 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 100 8.745994 16.03502 24.42869 15.45284 4.78779 21.32886 1.764451 11.35476 26.27717 8.522657 10.65251 1.974113 9.238204 9.86876 12.37594 23.34079 1.110683 13.33773 2.242749 0.3281505 4.806189 23.36964 15.66884 21.79052 18.53258 15.47607 2.417149 7.891773 17.88123 16.3342 6.015773 6.351909 0.4740583 3.190869 5.218405 14.30542 19.76143 5.595417 28.71926 17.49683 17.11513 22.5377 11.20085 29.13843 22.63882 30.85975 15.09718 10.61473 28.54556 31.4631 19.77078 9.579244 4e4bc9d0-713c-4327-a2bf-6d206508dd04 Shikimic acid Acid (Hydroxy) M000607 101 L- C7H10O5 InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 138-59-0 ChEBI:16119 C00493 shikimate 100 7.685503 9.783612 7.21748 6.464353 7.844862 11.53049 5.988234 13.38037 7.191128 4.925078 16.37392 4.134154 6.72823 13.29021 6.811602 6.218545 8.894573 4.618248 4.693315 8.541835 23.86031 5.447549 18.93299 5.405919 10.03146 5.272 4.446921 4.918304 7.471883 19.63685 4.233285 3.647112 12.40347 6.407042 5.322052 4.734805 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 96.0991 14.4644 19.10364 16.38444 13.60704 15.6577 18.58478 12.08405 14.97045 14.43973 14.62371 12.88891 16.35502 21.0778 16.12936 14.54574 21.28658 12.13275 11.91909 12.96786 35.24813 19.73953 13.04201 16.05787 14.25139 24.34462 15.29097 14.61504 15.85835 59.81514 15.53496 17.92811 100 19.21012 12.73886 15.14463 16.76016 15.10026 9.999685 10.09914 15.80194 16.83249 44.21009 13.52323 13.23251 12.88596 18.21825 15.76996 15.10335 31.95645 34.45483 12.80666 14.76437 12.81951 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 42.98819 5.628754 6.324381 7.109768 6.026234 5.081493 7.15814 5.083084 5.454735 7.736092 4.765064 5.121582 4.960467 5.341894 5.305028 5.981339 6.791991 4.827597 5.009518 4.809985 6.338739 5.623289 7.208405 5.366854 7.4307 6.401831 5.958879 4.515586 5.048466 19.83818 5.617905 5.143568 100 5.853743 4.565139 5.288386 5.51318 6.285391 4.45248 11.20754 6.180895 6.283761 17.93829 5.299273 12.12007 7.645008 8.326812 5.748027 5.370553 10.93282 6.299471 11.15056 6.8443 5.205242 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 100 11.34488 23.07139 15.72876 10.61407 13.98019 17.21396 12.13497 13.5601 12.0487 10.85935 14.75171 14.12814 21.73201 17.25062 14.31305 28.98468 9.161252 7.637368 11.52674 21.6093 11.29208 16.9846 11.30578 38.40846 16.26878 10.96946 12.93537 51.5648 10.92044 18.51462 21.53696 10.96013 13.93422 14.96895 17.62949 13.91815 13.01497 17.89922 23.00047 12.05985 11.17706 22.25972 15.3119 13.02347 10.66983 10.23149 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 100 8.03494 11.2409 12.26987 10.52299 8.722058 12.60092 2.931515 10.44726 13.38671 10.30547 11.4332 3.892314 10.44313 8.381259 9.754062 16.78739 1.988346 10.99277 4.026145 8.19592 13.20562 9.707372 12.95272 13.8513 12.15496 4.946608 7.410359 20.22139 12.10331 7.818169 22.23057 1.62205 5.699835 6.966998 11.4838 13.11655 8.539671 11.78235 11.64549 10.30274 29.72055 11.16965 8.582357 12.65871 17.56635 11.00238 8.779082 13.06817 8.659007 11.13191 8.450625 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 85.63738 15.60079 15.28671 20.54011 14.96074 15.24929 18.68174 13.86638 9.193965 18.10068 12.94036 15.31722 13.28531 14.7013 17.00335 16.2978 18.01327 13.50143 10.62951 13.69779 5.878199 15.17646 19.06882 17.09021 17.16889 12.82864 15.11024 10.17635 13.26391 56.19298 12.19169 17.01975 100 13.93468 11.16722 15.57232 11.55878 19.71314 11.56637 14.97274 14.75828 15.89859 28.53402 9.514329 13.19401 15.55146 17.7478 16.23578 15.64293 9.238172 5.725657 13.63044 13.38521 16.20289 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 100 4.194265 8.370548 4.017133 6.969975 3.557868 10.97307 5.81269 3.632009 19.08475 2.013548 3.32754 1.894137 22.30448 6.46773 5.022733 24.91096 2.899553 2.635041 4.31039 0.6352069 27.30318 6.57075 3.20916 2.915736 14.75743 2.570405 2.005935 3.239178 10.45038 2.396324 6.410218 20.13081 26.87476 1.932505 6.018553 8.030958 4.401725 2.401128 1.456543 3.398026 3.993175 8.591342 2.123834 0.8347211 4.068892 28.43403 4.248321 2.738243 1.867544 1.166432 1.231485 2.685534 7.620681 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 37.8557 5.495129 5.92466 7.204023 5.446267 5.13526 7.127123 4.647426 4.955125 7.36479 5.583603 5.372204 5.064099 5.012255 5.291824 5.556365 6.0489 4.891459 5.544235 4.629375 6.371367 4.928704 6.995491 5.537763 7.807535 5.328362 6.266284 4.734489 5.274814 20.10223 6.067321 5.26725 100 5.053617 5.053533 5.146585 5.462261 5.87158 4.849441 11.39914 6.289184 6.128438 20.01488 5.471076 11.98395 8.414372 7.314252 5.498446 5.487703 10.90866 6.273301 10.82537 7.194354 5.014252 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 100 11.22244 10.38659 21.04145 6.076783 18.21939 16.70041 9.471233 16.77875 26.89487 7.137082 11.42177 11.82308 21.46285 21.10942 4.408332 5.675496 11.27774 10.45353 12.52287 14.72712 23.49139 5.358905 10.17636 15.7814 2.751604 6.402399 4.623532 18.14907 18.01233 11.77182 18.78954 19.29444 38.81279 24.37706 22.94711 12.86925 14.8364 6.807907 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 50.12424 6.479666 6.705151 7.321845 7.140794 5.092737 6.984184 4.620178 5.820869 7.78733 5.670599 5.393609 4.532631 6.835809 5.533465 6.094865 8.312694 4.831732 6.242149 4.785277 5.821284 5.459188 7.446993 5.838961 6.772998 7.73117 6.5258 4.73588 5.469076 17.51948 6.335241 5.292216 100 5.46628 5.064471 5.488904 6.309948 6.833585 4.966328 8.340925 6.958758 5.828831 19.43417 5.528814 6.511794 7.008997 8.997876 6.575026 5.322649 8.21927 5.079795 7.719861 6.187412 5.987957 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 33.58447 3.513362 3.575521 3.627286 3.571574 3.703157 4.209151 3.297162 2.777016 3.477546 3.386336 3.687251 3.565599 4.547449 3.597562 3.673518 5.000481 3.594092 3.790377 3.538172 6.008367 4.27654 3.811461 3.454195 3.828447 4.787918 3.534784 3.368132 3.552459 16.25052 3.375038 4.005369 100 5.05994 3.452876 3.522696 4.050315 3.42587 3.272966 5.813436 3.480856 3.545131 13.31906 3.344692 5.460375 3.930328 4.857221 3.237996 3.550218 5.870075 5.857211 5.443152 3.330536 3.580008 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 31.88059 7.432994 6.404914 9.58312 6.609153 7.940947 8.691736 7.319787 6.387438 7.384162 24.92585 42.60763 9.39128 5.443482 7.404299 7.009165 6.549028 5.172027 11.8315 4.367098 5.596732 8.037874 8.527814 8.016471 7.033011 38.38427 18.09394 6.853841 29.78792 17.45863 8.006552 4.206997 26.72203 8.076194 6.177779 7.787239 83.52025 8.485987 8.728581 100 43.77926 20.8919 5.145074 11.51285 6.00918 19.24991 7.685729 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 100 6.685849 14.03628 16.25543 9.49112 5.932342 15.17672 23.44787 16.73621 25.48582 5.407618 12.61701 4.465849 16.06408 16.81917 6.218907 16.69849 17.25868 3.456088 10.87381 18.10184 7.372425 14.10682 2.560713 13.13471 5.814154 9.103475 13.17047 51.65372 4.759859 16.43624 11.56085 5.199468 11.156 17.16411 8.723455 4.021423 2.726982 13.27364 26.9485 2.522172 0.5247924 4.008345 12.7088 8.531351 12.96786 0.007058627 8.801748 10.30937 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 60.05571 77.74684 88.40247 82.1462 74.43597 79.80151 84.32323 82.13855 82.48292 82.17682 54.40453 73.15446 76.77184 88.46076 82.12952 85.94244 86.87466 65.8586 48.65892 63.79155 80.51643 81.23888 80.77978 70.42898 100 69.33026 50.72948 62.08969 68.1053 48.86044 82.61086 78.82224 52.07657 86.34727 71.96234 87.64388 54.74054 75.64314 71.48198 38.53555 52.63966 54.90057 78.85262 82.39576 64.83309 2.291918 52.00005 83.13151 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 46.7578 8.851846 5.943957 7.024373 10.16718 9.865744 7.752014 5.847604 6.336151 13.40349 14.62879 49.71193 11.14667 6.219357 7.647533 4.748378 5.792316 8.243259 9.700621 5.838153 7.294616 7.578052 4.905359 7.503474 4.487893 39.52349 9.61367 8.474816 30.87468 14.59205 7.798067 7.518926 27.50111 7.323499 6.07284 5.049848 100 9.270017 8.757795 68.01549 39.81736 5.015951 6.374995 7.504264 9.323145 7.439079 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 74.86729 18.59187 16.65473 19.59398 24.4257 21.70166 17.38598 23.31837 18.84745 12.61513 12.55215 19.99725 16.62524 12.19726 19.60148 23.7715 11.81746 21.23989 16.52475 15.72419 13.52151 20.26453 18.093 15.08832 14.1677 14.48804 15.28251 19.56142 100 18.22194 22.09741 15.58835 12.59222 25.45382 12.24265 25.28569 7.4515 14.98688 15.51095 45.36892 16.31013 19.41427 12.07895 19.3576 19.12798 12.01864 20.41529 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 31.09947 4.541884 4.214157 5.135765 4.497152 4.660565 4.76022 3.750844 4.099285 4.953664 3.992131 4.053 4.696189 4.232227 4.234775 4.538638 5.127716 3.880682 4.332057 4.549087 5.961841 4.444203 5.161197 4.511403 4.855812 4.347574 4.148743 3.894937 4.376402 18.35822 4.42353 4.745698 100 4.224757 4.524877 4.761136 4.756495 4.513588 3.908947 7.565581 4.308479 4.360507 16.59036 3.987213 6.100807 5.356187 4.525891 4.236252 4.609979 6.91687 5.920686 6.070559 4.370874 4.527215 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 24.64527 3.649528 3.178946 3.01697 3.294463 3.942497 3.068813 3.716794 3.059668 2.636141 3.29859 3.514513 3.901204 3.568245 3.553696 3.827918 3.318273 3.95155 3.535341 3.828238 6.503059 3.872806 2.848076 3.445938 2.754885 3.553934 3.131083 3.529769 3.813359 15.5255 3.424146 4.02632 100 4.613941 4.011527 4.199317 3.64716 3.208357 3.114265 3.669069 2.904203 3.005249 13.7241 3.023202 2.923232 2.368601 3.017169 3.227477 3.465322 4.01112 6.685465 3.36099 2.911486 3.662543 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 75.41025 80.65689 58.88619 94.50697 81.7739 89.68353 83.99672 64.21705 81.82061 71.12238 65.69138 98.85886 72.36966 72.80866 68.6342 87.30619 93.56208 65.89014 57.68661 60.30908 96.27407 78.2887 77.05861 69.76316 92.868 84.73746 58.7631 62.2525 82.20085 61.37339 69.21656 74.05276 86.03496 87.37484 74.47708 73.90307 100 73.59279 72.14455 77.08562 67.59649 69.07564 79.24679 85.14182 62.70866 61.12032 81.83241 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 92.88396 30.95611 16.07075 30.70244 27.10471 39.91352 16.19935 44.6362 43.51044 24.97379 29.73232 27.92642 43.07529 11.99848 15.52407 25.52557 19.78361 24.45209 19.60211 14.83528 0.301208 15.80347 33.37282 16.57888 38.23768 12.67114 23.63052 25.47826 17.70216 87.75272 21.34354 15.94706 7.028584 16.05822 30.32786 30.80627 18.36222 50.97134 20.89201 4.962464 28.18478 19.30433 100 26.96658 5.764895 22.46991 16.23707 34.78313 22.39348 5.389241 0.2745371 4.904642 29.40102 26.15854 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 41.9118 7.268806 6.730325 6.138254 6.317556 7.658807 7.716381 6.567451 6.724392 5.859401 6.414189 6.452942 7.052613 5.561367 6.518495 6.944097 6.845559 6.253047 7.016046 6.329417 6.779933 5.762693 6.362638 6.351122 7.339262 6.367402 7.774391 9.067709 6.182143 23.487 6.551401 7.419803 100 6.513074 6.732502 7.101295 8.353486 6.603222 6.308322 7.233516 5.640785 6.290323 21.80012 6.085176 7.352695 6.359344 6.993316 6.07957 6.576408 7.50889 6.91589 9.065127 5.889951 6.729427 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 63.13237 29.17295 14.67509 16.18899 17.43885 40.49551 14.22775 35.21004 21.23436 11.57021 16.54841 21.19405 50.65588 18.21257 20.46829 17.74466 10.57656 36.29819 15.11863 29.2654 24.81638 12.87351 13.92465 15.01769 13.50702 13.88155 19.47456 20.70652 100 13.35436 23.02656 32.16966 23.18363 25.75564 12.76697 17.86061 16.25103 0.5073689 17.45377 13.45859 45.04604 16.20261 8.979657 13.01828 15.4978 19.88344 0.6469536 9.757655 20.378 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 100 25.7118 30.90207 29.32398 18.75316 18.72681 29.65904 22.24274 21.09768 23.6523 99.29231 47.66271 27.7187 30.97751 27.10615 32.20403 23.16244 29.80667 60.02036 18.66468 24.32066 29.36737 35.01126 19.38921 34.81041 46.96635 44.36741 23.75987 56.7442 60.89853 24.17337 21.48349 71.71973 19.48769 24.0712 26.62107 89.31733 20.3705 28.16911 51.60727 53.26971 59.27116 29.78227 21.43801 24.90088 63.88978 24.40639 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 10.38741 1.273574 6.186779 25.53122 4.179288 1.197755 10.28559 35.16571 11.98717 98.97139 4.168158 9.976803 0.4310637 1.898048 17.14094 1.402688 1.907149 9.074973 1.503097 6.983183 2.021378 3.464651 10.57787 0.4562373 1.817373 1.734514 9.671954 23.22819 8.180868 1.8704 2.748089 1.527584 8.900197 2.831402 19.25917 2.24101 8.910992 0.3699227 24.16072 100 0.4322226 1.875775 2.540128 1.400981 16.9058 0.2586014 12.53423 2.812972 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 9.550489 10.20213 14.7622 7.313997 10.25708 16.7499 14.90985 8.171127 15.7779 16.43542 17.69714 9.333506 11.12447 12.3241 7.569026 12.63906 3.219311 12.85569 12.45236 13.35542 9.378567 10.59423 14.12739 13.50578 18.1979 4.345621 8.78741 58.01924 16.28793 10.79601 1.333471 14.48751 9.899277 11.1278 20.32742 11.22063 29.56683 0.06877253 10.04704 11.02134 71.01234 11.6207 0.04592648 6.608636 17.16125 11.28405 8.146747 0.07802651 0.0572966 4.101041 6.579787 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 32.07767 4.787535 4.917117 4.981249 5.18715 4.695007 5.312399 4.544433 4.571813 4.706964 4.286942 4.421659 4.678289 4.362675 4.316288 5.369376 5.011159 4.461266 4.755903 4.309456 6.275919 4.421659 4.921474 4.728823 5.330231 4.841599 5.139804 4.151324 4.311427 17.53848 4.781153 4.386328 100 4.756598 4.339918 4.579459 4.839037 5.126636 4.12072 6.618986 4.930009 4.803422 16.76892 4.822435 6.152957 5.163662 5.426484 5.056656 4.329127 6.753819 6.330154 6.409175 5.065311 4.418618 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 32.01044 5.121849 4.763374 5.372863 4.888614 4.663741 5.56054 4.380427 3.919771 5.106289 4.62854 4.790363 4.520218 4.292756 4.3494 5.037733 5.123693 4.302366 4.715279 4.171022 6.417181 4.171036 5.802784 4.594883 6.028326 4.632814 5.064305 4.025153 4.364903 17.66276 4.978296 4.527714 100 4.960205 4.327855 4.689192 4.651954 5.193497 4.196262 8.8283 5.057456 4.847132 16.67397 4.677846 8.863339 6.069803 5.481068 4.915782 4.599224 8.2256 6.514817 8.479629 5.416292 4.562685 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 32.47567 3.781327 4.237747 4.175708 4.075991 3.717901 4.522029 3.324546 3.767096 4.761308 3.333507 3.410124 3.405563 4.177514 3.980953 3.894171 5.297464 3.420301 3.816512 3.438162 5.534491 4.181877 3.968491 3.969272 3.80254 4.811593 3.86723 3.417826 3.671128 13.65853 3.789372 4.056145 100 4.00703 3.316996 3.473602 4.454696 3.892739 3.017325 5.43479 3.532919 3.694344 13.59151 3.696796 4.730657 4.109967 5.000161 3.565786 3.530026 5.307135 5.422065 5.093955 4.26128 3.672333 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 100 8.570204 10.88614 12.30654 8.899127 7.954159 10.75796 6.797983 8.193912 12.08366 5.615304 6.549398 6.415165 11.74536 10.31141 8.913049 14.92299 8.122069 7.770974 7.828835 1.329997 10.7739 10.66006 10.47963 7.481957 14.45269 5.263714 4.49299 10.15243 32.25258 6.750285 10.12411 8.675412 4.454905 8.788644 11.49845 9.204499 4.155951 1.421655 8.270778 11.23644 20.4826 5.288092 0.7854375 7.139394 16.3293 7.486155 9.942957 2.214263 1.0336 6.998553 8.81468 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 54.34685 9.736387 7.456815 11.14097 9.955226 9.849592 8.960594 7.283889 5.692431 9.432974 19.1733 38.30793 11.09267 8.511249 7.962675 6.541709 10.05158 9.204489 14.43887 7.644104 6.343119 8.425076 9.075942 9.051127 13.2218 6.195567 24.19031 14.5586 9.518945 33.1072 20.41141 7.300652 100 6.795302 27.99096 6.618435 6.410546 8.624434 49.6342 8.810756 11.81567 9.290016 60.71498 18.27186 8.507982 14.15798 9.990077 10.17593 9.241319 10.65451 5.705644 8.890619 21.2662 7.334079 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 41.9185 12.13478 12.66195 18.63927 19.85693 12.52418 13.18278 36.19967 27.43903 22.79636 11.57405 21.74647 12.83338 6.219198 17.77596 14.13695 4.787921 11.29443 7.529502 11.26319 9.576667 15.45425 14.43167 13.11257 5.730228 16.80627 12.54529 18.48795 48.54065 8.53654 9.813008 8.75706 10.39439 15.2195 16.95889 14.72177 18.67235 11.67263 17.96256 100 11.84175 11.31833 6.24155 15.23565 14.11141 19.0315 14.02304 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 48.02425 71.24472 11.05881 13.36457 59.64342 79.04884 7.892663 100 70.37421 6.990143 23.24373 86.39847 79.42073 7.333397 9.474373 66.68088 8.585366 28.02191 26.21122 7.779669 8.953831 73.82888 12.72635 76.95592 6.926842 91.09476 32.10738 14.32756 76.88258 26.66724 11.52944 66.34921 3.077587 55.85786 84.26719 7.780712 84.77425 92.96767 3.054273 78.2521 12.87684 88.64725 59.12182 3.426435 47.95583 11.20289 90.63303 14.97218 3.488688 2.91912 2.181681 35.88611 50.96329 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 100 6.223245 13.11956 10.76834 9.169866 5.949334 15.84826 7.195014 14.80098 5.688056 5.205846 8.954497 7.716911 7.031808 19.79456 8.461982 2.874029 6.767396 10.33718 8.44946 13.15406 15.3164 8.933358 3.927539 9.195179 8.299375 4.313765 11.66254 12.71593 3.079213 10.75238 12.33895 9.753971 19.94068 4.048326 5.091644 10.63289 21.64871 11.90784 5.572265 14.05914 7.381093 10.39756 3.867638 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 100 12.49788 10.91559 11.62659 9.260145 20.13726 8.287606 13.87739 9.427457 17.01524 12.04787 9.456405 14.70692 11.30115 11.36613 21.29988 10.06453 13.23756 8.3121 7.878286 34.48402 9.261367 31.59234 13.06671 9.813343 10.05786 6.249943 7.842117 37.03149 7.614668 7.92591 17.81776 8.730002 13.92703 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 100 10.21511 13.01754 10.73099 9.100142 10.60379 13.73478 9.167114 8.919742 11.47263 9.678481 10.57358 10.2567 13.95685 11.97605 9.299539 14.3625 8.653424 9.662745 13.81886 13.74508 9.173497 12.22253 10.30101 14.34737 9.494296 9.157069 12.52749 45.66153 10.33513 13.15224 14.05767 10.21653 9.547853 13.02411 9.138693 8.998277 0.06299876 9.504505 11.13922 37.71225 9.069703 8.888433 14.07772 9.36096 11.0428 0.5653942 9.498879 10.39312 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 100 0.9859425 4.611536 1.794059 1.319395 1.054671 6.108592 3.526389 1.105326 4.983493 0.08991183 0.5141406 0.6565899 12.24083 4.122962 1.903003 11.30854 1.87552 0.08735393 2.471534 0.195582 16.48605 1.555082 2.418742 0.2857593 12.29832 0.278086 0.1821781 1.57582 12.76361 5.258312 4.084795 23.72059 0.08590303 3.038783 3.986941 1.740221 0.1112017 0.6004038 2.086773 0.4957353 0.2608938 10.01568 0.7857375 1.202174 0.4122401 3.174233 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 78.41039 12.03216 14.15212 17.32228 12.5936 11.61043 16.89824 10.24939 12.83795 15.6038 11.05517 11.96698 8.685436 11.26148 12.75207 12.1798 16.27802 7.874395 11.0588 9.704386 6.015596 9.852899 16.65377 12.63386 15.81912 10.8326 13.82826 8.070822 11.02209 41.57885 12.08418 11.79163 100 8.227044 7.953962 11.25779 11.89393 15.72343 9.520854 18.89118 14.17238 15.59052 30.25088 9.969154 19.36015 16.52576 16.32466 13.01067 11.91099 17.11986 6.944584 19.04974 14.76655 11.92117 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 9.582277 10.95223 6.235495 14.10424 13.61211 13.11616 7.152884 37.04356 32.27337 17.7307 10.46635 18.89422 10.47856 2.53327 10.17709 9.289634 1.412629 9.740549 6.891799 6.722406 2.125446 13.30085 7.0228 12.938 1.577823 13.65527 16.55945 16.70631 29.33027 7.26172 4.878144 2.966743 7.871053 13.06391 10.44539 13.56239 11.3793 12.16512 14.48627 100 8.46305 1.44652 9.50719 1.658508 15.73773 16.43171 0.5438005 17.34212 10.64583 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 56.83929 32.19555 48.61678 61.85091 49.28382 36.24619 51.14443 53.08484 32.20609 80.52361 74.76736 63.72814 21.7631 37.02125 50.43659 29.37613 66.58826 94.46104 31.57558 28.92672 45.0311 37.22227 70.7747 28.62817 78.73254 71.17775 46.91208 42.106 100 34.70217 22.76791 91.77164 79.32556 50.26115 41.58944 99.12556 67.98592 42.37273 60.08139 94.8371 72.36765 27.18848 58.55997 50.55025 4.207462 69.46186 41.39066 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 100 31.86597 14.61853 22.03947 18.55576 34.92582 17.95479 20.67835 29.4825 18.73209 13.89965 18.10924 33.67108 31.68293 27.036 20.4975 24.1311 21.7571 20.95145 23.22025 38.56294 15.45681 21.12693 20.59605 28.32803 10.77735 12.24931 19.75917 90.08513 13.80999 24.52592 38.07203 17.26282 21.87563 16.88608 19.74488 7.963535 21.48458 16.73231 32.35839 13.72043 9.847127 31.07466 25.42646 20.62204 10.1136 20.79599 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 100 11.0838 12.7652 15.16946 11.61555 10.68748 14.58079 6.138522 4.684782 14.62407 10.41949 9.777571 10.13484 14.20754 10.81303 12.86856 20.82939 6.480816 9.706635 6.594422 5.513186 12.68887 14.68032 11.68546 16.03279 20.11008 10.31595 7.221689 8.91122 32.5385 11.64146 9.172739 82.18563 13.09041 8.429465 9.620307 10.81007 14.55918 7.967669 14.20041 12.89028 11.18119 31.36366 10.92196 13.21449 12.26933 21.73345 13.54533 10.04796 14.47318 5.530469 13.64193 11.4158 10.31541 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 7.546405 14.58521 9.083159 8.164202 7.748752 14.05897 10.52439 7.217423 11.97901 2.302636 4.968513 6.848562 15.80395 12.11184 8.844007 16.0144 6.442537 3.589016 7.704589 17.75293 9.480982 7.900848 6.323079 18.45653 5.048518 3.123985 6.726363 30.61274 2.913184 12.08488 16.98829 3.561961 9.320361 11.18958 9.850434 1.939538 5.919685 8.37086 7.501563 1.912223 4.910726 16.0134 8.045269 5.145101 3.633283 9.154754 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 100 2.790089 7.077835 5.571585 7.42117 4.254716 9.674822 7.214296 3.706893 7.654918 1.867851 2.613143 2.658006 6.665085 7.889075 4.199444 10.70442 2.662426 2.195087 4.194156 18.85813 4.438551 3.08248 1.016884 12.48802 2.133366 2.340155 4.841599 19.43506 2.470033 7.138082 16.23236 1.823294 5.590188 10.55314 4.333868 1.973186 2.750031 4.295423 6.321255 2.292203 3.619277 10.94481 2.572112 2.88339 0.626587 1.99695 9.153598 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 10.28069 8.281534 5.894322 7.913296 13.66318 6.610323 8.357306 9.761014 6.772422 87.82037 53.58617 25.41544 4.675458 4.354811 9.241233 2.932644 6.955686 29.16348 4.72483 4.52322 13.41597 3.743677 11.25819 5.461716 24.12094 33.46638 5.265281 9.901194 43.74319 3.969283 3.205684 54.11381 8.079503 4.40993 7.028788 78.01809 32.60232 7.777246 2.834067 100 62.30861 16.75646 4.586881 11.12111 6.256336 33.9138 7.586077 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 20.03575 0.7029878 1.022573 0.3772285 0.8173773 0.6484053 0.7362131 0.7042297 0.3496759 0.5319722 0.7048886 0.7152302 0.6282836 1.944352 0.4670445 0.7079053 2.108305 0.7064887 1.442271 0.6336672 4.701083 1.914382 0.4721953 0.7198416 0.6290519 3.220302 0.6250035 0.8758963 0.723956 2.834466 1.064962 0.6196694 100 2.841391 0.7779496 0.5723324 1.901216 0.3095558 0.6137144 2.920033 0.6933762 0.6207216 5.239397 1.217367 2.766496 0.8114973 2.745621 0.5085347 0.6456809 4.652205 4.477932 2.629969 0.7688782 0.4993625 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 100 12.30244 17.57972 15.15662 10.80731 14.91614 15.65095 11.71857 13.2773 12.38475 10.64596 11.29316 14.29819 19.23943 15.45935 13.50577 25.25729 11.59486 7.887312 10.4685 4.495468 19.87991 10.84201 16.40676 11.61299 29.02164 12.09215 11.56309 13.81572 52.63559 10.79778 16.20157 17.71411 18.83353 10.04573 12.20972 13.49223 14.90563 8.160855 1.275179 13.76259 17.47289 23.20888 11.80646 1.306685 8.389482 19.98336 13.77636 14.2705 4.129143 3.676789 1.425181 10.87993 11.5434 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 100 11.60984 13.40424 16.19712 13.14862 10.97989 16.20289 6.926241 11.7797 15.74466 12.59006 16.52869 7.247119 10.85055 11.72948 12.07052 17.30641 5.906524 12.94174 5.951591 7.833353 15.3064 13.33034 14.19233 15.02882 19.02472 9.076795 9.0481 29.21152 15.37041 10.03879 3.539977 11.71962 9.323107 13.83624 11.99083 18.75753 7.138785 13.83189 14.33682 48.61437 16.23167 4.645223 15.88235 20.10566 14.85923 9.771927 9.70623 5.723923 16.15017 10.40431 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 100 9.082318 22.1109 8.127475 7.023818 11.67181 14.93948 12.91645 10.63119 19.90404 1.869449 2.450106 11.96009 22.29658 15.48929 8.689565 26.87663 6.260563 2.023332 9.230113 21.57456 8.265593 8.557912 7.290051 27.98118 6.799882 2.328529 5.750113 19.95349 1.624282 16.15155 2.68074 25.89535 3.94514 10.84791 14.66273 14.11834 2.159842 6.818619 7.36436 3.636049 1.666086 2.36504 18.51665 11.91649 4.323349 2.827287 9.303112 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 86.76217 20.40639 16.01578 21.2212 27.47752 19.37888 16.39841 19.27666 20.79112 18.20564 18.79451 35.89225 17.86306 11.95414 16.05809 20.8588 16.63485 25.05304 22.65524 12.98041 7.006205 9.280817 26.51053 16.8597 22.87874 11.36898 25.71794 20.36039 19.75946 89.99615 16.15439 16.09855 100 8.980573 19.65146 25.83315 20.3324 21.33439 26.25336 13.55067 21.06501 19.7235 60.18546 20.62687 11.56086 29.60229 13.0595 21.82214 22.22124 14.03216 9.243268 16.44829 20.08833 21.6359 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 100 27.15809 24.06409 23.98856 27.56422 40.95302 34.93095 42.08997 23.81223 41.85615 24.55625 32.09027 41.29334 48.77956 27.80902 25.15957 60.27796 27.61768 16.09378 30.7515 61.45998 33.47588 19.45906 17.84127 51.32939 25.54962 26.80679 27.09394 68.10287 15.66491 30.0459 66.48013 22.74945 38.39175 29.22001 31.40322 26.90725 16.34803 25.54435 25.80141 24.989 23.14223 51.18648 28.63489 21.63513 14.53735 36.66525 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 9.252625 19.84311 25.80661 15.91176 26.71381 11.70595 17.69944 40.29439 47.62287 15.57265 19.48363 23.37127 18.84111 15.36962 14.82493 33.19637 12.82268 13.35767 27.73952 8.906313 10.73285 35.6997 10.94454 15.45124 22.74123 44.00201 68.84519 10.5962 9.30054 32.86079 13.62614 15.78926 18.94941 63.5667 20.59963 24.81037 38.45515 14.8766 14.53543 100 45.7982 29.02347 9.73378 15.57378 16.31158 25.2138 34.46825 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 65.3278 22.88346 19.74456 33.37604 28.4196 25.29698 23.17447 23.59036 23.47583 24.02496 19.08879 30.66861 21.83043 12.65582 20.78537 24.99777 14.77246 18.96759 21.36902 18.97045 14.77239 25.77127 19.01619 22.27991 14.14015 23.45385 19.11842 17.27835 100 17.66144 22.53911 13.17165 20.97014 23.43354 28.98188 24.70658 25.45868 21.52438 22.80558 89.3548 24.84944 6.699497 13.4764 24.76619 20.01064 16.7157 30.52081 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 37.34253 25.418 12.12063 22.56878 28.57854 26.39705 12.40766 27.53087 25.76751 9.885554 25.96101 28.28207 26.62847 6.106939 11.94352 27.4258 5.986423 24.54875 21.171 11.52956 6.396534 25.48366 18.12488 25.6585 7.286912 23.31276 25.201 15.76901 100 26.01118 12.14134 5.49222 28.68329 28.21585 14.11701 26.87648 22.96393 23.71964 18.12279 79.16505 27.30936 21.91421 5.781648 28.95658 21.48821 21.94286 25.92967 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 5.348059 0.4967469 0.7276785 0.7706714 0.5295607 1.577642 1.305206 100 6.577463 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 100 34.4796 57.25449 52.94592 35.60319 31.46216 47.65672 30.89616 30.02429 47.93319 90.4331 56.2654 32.47195 52.93303 47.82283 35.17496 54.09464 45.37939 61.02684 37.47327 52.17098 33.56408 51.15346 28.71889 64.6991 56.66176 47.7928 46.52409 74.9192 62.07986 50.05156 52.39416 70.63613 29.53073 44.1449 36.25617 92.60832 29.2422 46.99244 78.11281 57.58691 58.05096 56.14644 30.56581 43.05469 54.71404 37.24344 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 60.22905 11.57688 9.870281 14.00903 12.32395 10.26402 10.45083 13.41647 14.8109 16.91894 21.92573 66.46803 8.172529 9.277731 9.521523 6.581506 10.05739 13.36838 12.60009 9.077591 10.4057 10.09425 11.90894 2.790027 8.477468 45.53242 16.69153 9.225641 45.63269 24.59476 11.21841 10.39444 36.81433 12.04501 14.22064 6.867041 100 2.700753 11.94483 92.57348 35.60469 10.81494 9.425665 9.510633 10.32949 17.97611 10.24614 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 68.21876 1.173894 7.459962 30.08536 5.940622 1.501336 10.36394 44.82436 19.15151 100 2.615466 30.08518 0.6411777 10.32306 8.319199 1.890196 10.77704 32.66962 1.158611 7.183835 16.93402 2.148385 26.95597 0.03017212 9.20929 4.060504 5.007156 26.65458 31.03366 1.337104 9.80955 13.21648 3.628491 5.533723 14.07683 2.606342 7.186778 0.08655892 24.98135 76.0822 1.443037 0.5587742 8.811732 1.708568 22.40226 16.09317 7.753012 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 100 31.94974 40.98476 45.73607 39.46337 24.13214 39.4478 24.92102 25.6795 31.17226 81.21001 49.85042 29.95059 34.81675 42.98994 34.30888 34.444 36.258 57.79778 23.19872 37.07039 33.27124 40.32206 28.06618 49.83747 49.32421 51.96774 47.07468 63.18409 72.32565 34.57372 31.50256 74.34168 31.93689 41.2069 30.93895 92.66174 26.27607 45.39059 57.69054 76.53672 67.18203 33.19184 29.02008 39.59072 51.84239 36.60791 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 37.11493 27.15059 14.87237 10.48505 20.07797 18.67702 10.14655 33.03381 27.00731 31.86453 37.01348 34.8996 20.58204 5.562922 12.16878 23.59834 6.499886 19.65577 26.61406 7.693815 1.983309 4.550461 34.06575 12.23982 13.85911 6.240863 39.77349 23.7974 15.35958 54.01924 16.26516 9.61646 10.11579 4.818814 34.5942 25.71095 22.14975 24.46709 59.57604 0.8441353 21.68272 17.19211 100 49.96339 0.8469833 25.81017 3.634509 20.75249 17.54173 0.8196971 2.294843 0.8041987 16.6814 25.15396 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 96.11392 14.39772 27.43344 48.28555 19.97043 39.92545 19.10035 17.39209 41.65615 39.99338 57.83249 29.42117 40.70648 32.54192 32.14082 32.68358 30.64278 29.27353 13.09757 44.70984 36.0882 41.27761 37.60435 44.066 90.38417 44.04398 40.23318 27.14469 29.26481 4.311122 36.76773 7.739809 32.49186 43.24358 100 42.81176 54.22564 20.40807 2.455169 38.21159 48.88508 18.04282 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 100 6.185829 5.236365 5.968466 5.498538 6.115013 4.231001 5.212076 6.817127 4.879267 9.375907 10.47012 5.977268 3.40032 5.236747 4.986518 3.954602 4.863911 8.307543 5.195365 3.839069 4.91889 5.560172 6.056173 4.431057 10.02633 6.354505 5.923734 36.58977 8.517233 4.940497 3.979264 11.15171 4.998151 5.487371 6.134817 14.75458 6.654094 4.993981 26.7998 11.32357 7.630538 3.752281 5.885497 5.795006 6.77977 5.307233