TagList 7302if diego sanchez Ea27b Amount [g(FW)] (keep empty) 0.0595 0.0623 0.0623 0.0616 0.063 0.0615 0.0615 0.0606 0.0606 0.0621 0.0609 0.0632 0.0634 0.06 0.0596 0.0607 0.0631 0.062 0.0611 0.0624 0.0623 0.0604 0.06 NA 0.0614 0.061 0.0617 0.0621 0.0616 0.0607 0.0605 0.0623 0.0599 0.0619 0.0611 0.062 0.0615 0.0589 0.0599 NA NA 0.063 0.0615 0.0625 0.0627 0.0583 0.0617 0.0615 0.061 0.0605 0.0623 0.0607 0.0619 0.0617 0.0592 0.0603 0.0609 0.0607 0.059 0.0611 0.0628 0.0628 0.0594 0.0632 NA NA 0.0611 NA 0.0615 0.0585 0.0616 0.0627 0.0594 NA 0.0604 0.0619 0.06 0.0608 0.061 0.0632 NA NA 0.0621 0.0596 0.0599 0.0615 0.0592 0.0604 0.0602 0.0633 0.0614 NA 0.0599 0.059 0.06 0.0594 0.0618 0.0599 0.0595 0.0611 0.0607 0.0601 0.0614 0.0602 0.0606 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 NA NA NA NA NA NA na NA na NA NA na NA na NA NA NA NA NA NA NA NA NA NA na NA 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 2:20:09 PM Amount ISTD ISOASCORBATE [mg] (keep empty) NA NA NA NA na na NA NA NA NA na NA NA NA NA NA na na NA NA NA NA NA NA NA na na NA NA na NA NA NA na na NA NA NA NA NA NA NA NA na NA NA NA na NA NA NA NA NA na NA NA NA NA NA NA NA na NA na NA NA na NA na NA NA NA NA NA NA NA NA NA NA na NA 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 NA NA NA NA NA NA na NA na NA NA na NA na NA NA NA NA NA NA NA NA NA NA na NA 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) 7 36 88 29 84 85 81 98 87 99 4 92 70 48 75 107 22 82 73 78 91 56 40 5 24 9 28 90 101 12 11 76 53 83 96 102 54 95 109 63 58 38 18 100 17 86 105 20 80 97 35 39 55 66 16 106 65 79 108 45 19 37 49 25 64 112 68 3 94 46 23 31 67 61 89 47 27 33 41 15 62 6 103 52 44 77 74 13 71 26 21 42 72 8 43 30 51 50 14 93 69 104 32 34 10 Chromatogram-Name 7302if_7 7302if_36 7309if_30 7302if_29 7309if_26 7309if_27 7309if_23 7309if_40 7309if_29 7309if_41 7302if_4 7309if_34 7309if_12 7302if_48 7309if_17 7309if_49 7302if_22 7309if_24 7309if_15 7309if_20 7309if_33 7302if_56 7302if_40 7302if_5 7302if_24 7302if_9 7302if_28 7309if_32 7309if_43 7302if_12 7302if_11 7309if_18 7302if_53 7309if_25 7309if_38 7309if_44 7302if_54 7309if_37 7309if_51 7309if_5 7302if_58 7302if_38 7302if_18 7309if_42 7302if_17 7309if_28 7309if_47 7302if_20 7309if_22 7309if_39 7302if_35 7302if_39 7302if_55 7309if_8 7302if_16 7309if_48 7309if_7 7309if_21 7309if_50 7302if_45 7302if_19 7302if_37 7302if_49 7302if_25 7309if_6 7309if_58 7309if_10 7302if_3 7309if_36 7302if_46 7302if_23 7302if_31 7309if_9 7309if_3 7309if_31 7302if_47 7302if_27 7302if_33 7302if_41 7302if_15 7309if_4 7302if_6 7309if_45 7302if_52 7302if_44 7309if_19 7309if_16 7302if_13 7309if_13 7302if_26 7302if_21 7302if_42 7309if_14 7302if_8 7302if_43 7302if_30 7302if_51 7302if_50 7302if_14 7309if_35 7309if_11 7309if_46 7302if_32 7302if_34 7302if_10 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 NA NA NA NA NA NA na NA na NA NA na NA na NA NA NA NA NA NA NA NA NA NA na NA 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 vial 81 !!! NA NA NA NA NA na na NA NA NA NA NA NA NA na na NA NA na NA NA NA na na NA NA NA NA NA NA NA NA na NA NA NA na NA NA NA NA NA na NA NA NA NA NA NA NA na NA na NA NA na NA na NA NA NA NA NA NA NA NA NA NA na NA NA na NA NA na na na na na na vial B1 !!! 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 NA NA NA NA NA NA na NA na NA NA na NA na NA NA NA NA NA NA NA NA NA NA na NA 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) 73 2 41 50 47 11 28 60 29 95 81 23 34 57 71 90 91 40 77 52 83 9 63 bl 2 62 85 44 4 84 43 31 94 82 16 48 6 46 24 78 bl 5 mm 92 79 72 7 53 30 1 35 36 14 75 21 58 19 54 70 59 66 51 13 68 33 86 bl 6 mm 64 mm 12 27 74 38 76 mm 17 39 32 8 87 34 bl 4 bl 3 18 3 93 89 65 49 22 56 67 bl 10 61 64 26 15 45 25 5 88 42 20 80 55 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 greenhouse greenhouse NA greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse NA NA greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse NA NA greenhouse NA greenhouse greenhouse greenhouse greenhouse greenhouse NA greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse NA NA greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse NA greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse Department_GMO_ID NA NA NA NA na na NA NA NA NA na NA NA NA NA NA na na NA NA NA NA NA NA NA na na NA NA na NA NA NA na na NA NA NA NA NA NA NA NA na NA NA NA na NA NA NA NA NA na NA NA NA NA NA NA NA na NA na NA NA na NA na NA NA NA NA NA NA NA NA NA NA na NA 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 7302 7302 7309 7302 7309 7309 7309 7309 7309 7309 7302 7309 7309 7302 7309 7309 7302 7309 7309 7309 7309 7302 7302 7302 7302 7302 7302 7309 7309 7302 7302 7309 7302 7309 7309 7309 7302 7309 7309 7309 7302 7302 7302 7309 7302 7309 7309 7302 7309 7309 7302 7302 7302 7309 7302 7309 7309 7309 7309 7302 7302 7302 7302 7302 7309 7309 7309 7302 7309 7302 7302 7302 7309 7309 7309 7302 7302 7302 7302 7302 7309 7302 7309 7302 7302 7309 7309 7302 7309 7302 7302 7302 7309 7302 7302 7302 7302 7302 7302 7309 7309 7309 7302 7302 7302 Experimentator (your name) Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Erban Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Erban Diego Sanchez Erban Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Erban Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez 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 NA NA NA NA NA NA na NA na NA NA na NA na NA NA NA NA NA NA NA NA NA NA na NA 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-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow 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 NA NA NA NA NA NA na NA na NA NA na NA na NA NA NA NA NA NA NA NA NA NA na NA 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 NA NA NA NA NA NA na NA na NA NA na NA na NA NA NA NA NA NA NA NA NA NA na NA 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 NA NA NA NA NA NA na NA na NA NA na NA na NA NA NA NA NA NA NA NA NA NA na NA 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 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 NA NA NA NA NA NA na NA na NA NA na NA na NA NA NA NA NA NA NA NA NA NA na NA 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 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 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 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 shoot shoot NA shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot NA NA shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot NA NA shoot NA shoot shoot shoot shoot shoot NA shoot shoot shoot shoot shoot shoot NA NA shoot shoot shoot shoot shoot shoot shoot shoot shoot NA shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot RAWNAME 7302if_7 7302if_36 7309if_30 7302if_29 7309if_26 7309if_27 7309if_23 7309if_40 7309if_29 7309if_41 7302if_4 7309if_34 7309if_12 7302if_48 7309if_17 7309if_49 7302if_22 7309if_24 7309if_15 7309if_20 7309if_33 7302if_56 7302if_40 7302if_5 7302if_24 7302if_9 7302if_28 7309if_32 7309if_43 7302if_12 7302if_11 7309if_18 7302if_53 7309if_25 7309if_38 7309if_44 7302if_54 7309if_37 7309if_51 7309if_5 7302if_58 7302if_38 7302if_18 7309if_42 7302if_17 7309if_28 7309if_47 7302if_20 7309if_22 7309if_39 7302if_35 7302if_39 7302if_55 7309if_8 7302if_16 7309if_48 7309if_7 7309if_21 7309if_50 7302if_45 7302if_19 7302if_37 7302if_49 7302if_25 7309if_6 7309if_58 7309if_10 7302if_3 7309if_36 7302if_46 7302if_23 7302if_31 7309if_9 7309if_3 7309if_31 7302if_47 7302if_27 7302if_33 7302if_41 7302if_15 7309if_4 7302if_6 7309if_45 7302if_52 7302if_44 7309if_19 7309if_16 7302if_13 7309if_13 7302if_26 7302if_21 7302if_42 7309if_14 7302if_8 7302if_43 7302if_30 7302if_51 7302if_50 7302if_14 7309if_35 7309if_11 7309if_46 7302if_32 7302if_34 7302if_10 RAWNAME (keep empty) 7302if_7 7302if_36 7309if_30 7302if_29 7309if_26 7309if_27 7309if_23 7309if_40 7309if_29 7309if_41 7302if_4 7309if_34 7309if_12 7302if_48 7309if_17 7309if_49 7302if_22 7309if_24 7309if_15 7309if_20 7309if_33 7302if_56 7302if_40 7302if_5 7302if_24 7302if_9 7302if_28 7309if_32 7309if_43 7302if_12 7302if_11 7309if_18 7302if_53 7309if_25 7309if_38 7309if_44 7302if_54 7309if_37 7309if_51 7309if_5 7302if_58 7302if_38 7302if_18 7309if_42 7302if_17 7309if_28 7309if_47 7302if_20 7309if_22 7309if_39 7302if_35 7302if_39 7302if_55 7309if_8 7302if_16 7309if_48 7309if_7 7309if_21 7309if_50 7302if_45 7302if_19 7302if_37 7302if_49 7302if_25 7309if_6 7309if_58 7309if_10 7302if_3 7309if_36 7302if_46 7302if_23 7302if_31 7309if_9 7309if_3 7309if_31 7302if_47 7302if_27 7302if_33 7302if_41 7302if_15 7309if_4 7302if_6 7309if_45 7302if_52 7302if_44 7309if_19 7309if_16 7302if_13 7309if_13 7302if_26 7302if_21 7302if_42 7309if_14 7302if_8 7302if_43 7302if_30 7302if_51 7302if_50 7302if_14 7309if_35 7309if_11 7309if_46 7302if_32 7302if_34 7302if_10 Remark (to treatment, short description) Ctrol Ctrol Ctrol Ctrol Salt stress Salt stress Ctrol Salt stress Ctrol Salt stress Salt stress Salt stress Salt stress Salt stress Salt stress Ctrol Salt stress Ctrol Ctrol Ctrol Salt stress Salt stress Ctrol NA Ctrol Ctrol Salt stress Ctrol Salt stress Salt stress Salt stress Salt stress Salt stress Ctrol Salt stress Ctrol Salt stress Salt stress Ctrol NA NA Salt stress Salt stress Salt stress Salt stress Ctrol Ctrol Ctrol Salt stress Salt stress Ctrol Ctrol Salt stress Salt stress Salt stress Ctrol Salt stress Salt stress Ctrol Ctrol Ctrol Salt stress Salt stress Ctrol NA NA Ctrol NA Salt stress Ctrol Ctrol Ctrol Ctrol NA Ctrol Ctrol Salt stress Salt stress Ctrol Ctrol NA NA Ctrol Ctrol Salt stress Ctrol Ctrol Ctrol Salt stress Salt stress Salt stress NA Salt stress Ctrol Salt stress Ctrol Ctrol Salt stress Ctrol Ctrol Ctrol Ctrol Salt stress Salt stress Salt stress ReplicaGroupId Ctrol Burtii Ctrol Uliginosus Ctrol Lj_Gifu Ctrol Filicaulis Ctrol Glaber Salt Filicaulis Ctrol Glaber Salt Creticus Salt Lj_MG20 Salt Glaber Salt Filicaulis Salt Corniculatus Ctrol Creticus Ctrol Burtii Ctrol Filicaulis Salt Burtii Salt Uliginosus Ctrol Corniculatus blank Ctrol Corniculatus Ctrol Uliginosus Salt Burtii Salt Glaber Salt Creticus Salt Burtii Ctrol Uliginosus Salt Lj_Gifu Salt Lj_MG20 Ctrol Burtii blank multi mix Salt Creticus Salt Burtii Salt Uliginosus Ctrol Filicaulis Ctrol Glaber Salt Glaber Salt Glaber Ctrol Lj_MG20 Ctrol Burtii Salt Lj_MG20 Salt Lj_MG20 Ctrol Filicaulis Salt Corniculatus Salt Filicaulis Ctrol Corniculatus Ctrol Filicaulis Ctrol Lj_MG20 Salt Glaber blank multi mix multi mix Ctrol Glaber Ctrol Burtii Ctrol Lj_Gifu Ctrol Burtii multi mix Ctrol Lj_MG20 Ctrol Lj_Gifu Salt Glaber Salt Uliginosus Ctrol Creticus blank blank Ctrol Uliginosus Salt Creticus blank Ctrol Glaber Ctrol Lj_MG20 Salt Lj_Gifu Ctrol Glaber Ctrol Uliginosus Ctrol Creticus Ctrol Lj_Gifu Salt Lj_MG20 Salt Burtii 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 POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI Sample-Method V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos 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 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos ende 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 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 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos ende 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 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 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 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 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 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 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 SAMPTEXT Ctrol Burtii Ctrol Uliginosus Ctrol Lj_Gifu Ctrol Filicaulis Salt Lj_Gifu_5 Salt Uliginosus_5 Ctrol Glaber Salt Filicaulis Ctrol Glaber Salt Creticus Salt Burtii_3 Salt Lj_MG20 Salt Glaber Salt Filicaulis Salt Corniculatus Ctrol Creticus Salt Creticus_1 Ctrol Lj_Gifu_4 Ctrol Burtii Ctrol Filicaulis Salt Burtii Salt Uliginosus Ctrol Corniculatus blank Ctrol Corniculatus Ctrol Creticus_1 Salt Lj_Gifu_2 Ctrol Uliginosus Salt Burtii Salt Lj_Gifu_1 Salt Glaber Salt Creticus Salt Burtii Ctrol Lj_MG20_4 Salt Lj_Gifu_6 Ctrol Uliginosus Salt Lj_Gifu Salt Lj_MG20 Ctrol Burtii blank multi mix Salt Creticus Salt Burtii Salt Corniculatus_6 Salt Uliginosus Ctrol Filicaulis Ctrol Glaber Ctrol Uliginosus_1 Salt Glaber Salt Glaber Ctrol Lj_MG20 Ctrol Burtii Salt Lj_MG20 Salt Filicaulis_4 Salt Lj_MG20 Ctrol Filicaulis Salt Corniculatus Salt Filicaulis Ctrol Corniculatus Ctrol Filicaulis Ctrol Lj_MG20 Salt Corniculatus_2 Salt Glaber Ctrol Creticus_2 blank multi mix Ctrol Corniculatus_4 multi mix Salt Uliginosus_6 Ctrol Glaber Ctrol Burtii Ctrol Lj_Gifu Ctrol Burtii multi mix Ctrol Lj_MG20 Ctrol Lj_Gifu Salt Glaber Salt Uliginosus Ctrol Creticus Ctrol Lj_Gifu_1 blank blank Ctrol Lj_MG20_6 Ctrol Uliginosus Salt Creticus Ctrol Creticus_5 Ctrol Corniculatus_5 Ctrol Filicaulis_1 Salt Lj_MG20_4 Salt Filicaulis_2 Salt Corniculatus_1 blank Salt Uliginosus_4 Ctrol Corniculatus_1 Salt Corniculatus_3 Ctrol Glaber Ctrol Lj_MG20 Salt Lj_Gifu Ctrol Glaber Ctrol Uliginosus Ctrol Creticus Ctrol Lj_Gifu Salt Lj_MG20 Salt Burtii Salt Filicaulis_1 SAMPTEXT (short differentiation to other samples) Ctrol Burtii_1 Ctrol Uliginosus_2 Ctrol Lj_Gifu_5 Ctrol Filicaulis_2 Salt Lj_Gifu_5 Salt Uliginosus_5 Ctrol Glaber_4 Salt Filicaulis_6 Ctrol Glaber_5 Salt Creticus_5 Salt Burtii_3 Salt Lj_MG20_5 Salt Glaber_4 Salt Filicaulis_3 Salt Corniculatus_5 Ctrol Creticus_6 Salt Creticus_1 Ctrol Lj_Gifu_4 Ctrol Burtii_5 Ctrol Filicaulis_4 Salt Burtii_5 Salt Uliginosus_3 Ctrol Corniculatus_3 blank Ctrol Corniculatus_2 Ctrol Creticus_1 Salt Lj_Gifu_2 Ctrol Uliginosus_4 Salt Burtii_6 Salt Lj_Gifu_1 Salt Glaber_1 Salt Creticus_4 Salt Burtii_4 Ctrol Lj_MG20_4 Salt Lj_Gifu_6 Ctrol Uliginosus_6 Salt Lj_Gifu_4 Salt Lj_MG20_6 Ctrol Burtii_6 blank multi mix Salt Creticus_2 Salt Burtii_1 Salt Corniculatus_6 Salt Uliginosus_1 Ctrol Filicaulis_5 Ctrol Glaber_6 Ctrol Uliginosus_1 Salt Glaber_5 Salt Glaber_6 Ctrol Lj_MG20_2 Ctrol Burtii_3 Salt Lj_MG20_3 Salt Filicaulis_4 Salt Lj_MG20_1 Ctrol Filicaulis_6 Salt Corniculatus_4 Salt Filicaulis_5 Ctrol Corniculatus_6 Ctrol Filicaulis_3 Ctrol Lj_MG20_1 Salt Corniculatus_2 Salt Glaber_3 Ctrol Creticus_2 blank multi mix Ctrol Corniculatus_4 multi mix Salt Uliginosus_6 Ctrol Glaber_3 Ctrol Burtii_2 Ctrol Lj_Gifu_2 Ctrol Burtii_4 multi mix Ctrol Lj_MG20_5 Ctrol Lj_Gifu_3 Salt Glaber_2 Salt Uliginosus_2 Ctrol Creticus_3 Ctrol Lj_Gifu_1 blank blank Ctrol Lj_MG20_6 Ctrol Uliginosus_3 Salt Creticus_3 Ctrol Creticus_5 Ctrol Corniculatus_5 Ctrol Filicaulis_1 Salt Lj_MG20_4 Salt Filicaulis_2 Salt Corniculatus_1 Blank 1 Salt Uliginosus_4 Ctrol Corniculatus_1 Salt Corniculatus_3 Ctrol Glaber_2 Ctrol Lj_MG20_3 Salt Lj_Gifu_3 Ctrol Glaber_1 Ctrol Uliginosus_5 Ctrol Creticus_4 Ctrol Lj_Gifu_6 Salt Lj_MG20_2 Salt Burtii_2 Salt Filicaulis_1 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 NA NA NA NA NA NA na NA na NA NA na NA na NA NA NA NA NA NA NA NA NA NA na NA 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 Burtii Lotus Uliginosus Lotus japonicus Gifu Lotus Filicaulis Lotus japonicus Gifu Lotus Uliginosus Lotus Glaber Lotus Filicaulis Lotus Glaber Lotus Creticus Lotus Burtii Lotus japonicus MG30 Lotus Glaber Lotus Filicaulis Lotus Corniculatus Lotus Creticus Lotus Creticus Lotus japonicus Gifu Lotus Burtii Lotus Filicaulis Lotus Burtii Lotus Uliginosus Lotus Corniculatus NA Lotus Corniculatus Lotus Creticus Lotus japonicus Gifu Lotus Uliginosus Lotus Burtii Lotus japonicus Gifu Lotus Glaber Lotus Creticus Lotus Burtii Lotus japonicus MG23 Lotus japonicus Gifu Lotus Uliginosus Lotus japonicus Gifu Lotus japonicus MG31 Lotus Burtii NA NA Lotus Creticus Lotus Burtii Lotus Corniculatus Lotus Uliginosus Lotus Filicaulis Lotus Glaber Lotus Uliginosus Lotus Glaber Lotus Glaber Lotus japonicus MG21 Lotus Burtii Lotus japonicus MG28 Lotus Filicaulis Lotus japonicus MG26 Lotus Filicaulis Lotus Corniculatus Lotus Filicaulis Lotus Corniculatus Lotus Filicaulis Lotus japonicus MG20 Lotus Corniculatus Lotus Glaber Lotus Creticus NA NA Lotus Corniculatus NA Lotus Uliginosus Lotus Glaber Lotus Burtii Lotus japonicus Gifu Lotus Burtii NA Lotus japonicus MG24 Lotus japonicus Gifu Lotus Glaber Lotus Uliginosus Lotus Creticus Lotus japonicus Gifu NA NA Lotus japonicus MG25 Lotus Uliginosus Lotus Creticus Lotus Creticus Lotus Corniculatus Lotus Filicaulis Lotus japonicus MG29 Lotus Filicaulis Lotus Corniculatus NA Lotus Uliginosus Lotus Corniculatus Lotus Corniculatus Lotus Glaber Lotus japonicus MG22 Lotus japonicus Gifu Lotus Glaber Lotus Uliginosus Lotus Creticus Lotus japonicus Gifu Lotus japonicus MG27 Lotus Burtii Lotus Filicaulis Substrate (hydroponic, soil..) soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil NA soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil NA NA soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil NA NA soil NA soil soil soil soil soil NA soil soil soil soil soil soil NA NA soil soil soil soil soil soil soil soil soil NA soil soil soil soil soil soil soil soil soil soil soil soil soil Tray-No 7 36 30 29 26 27 23 40 29 41 4 34 12 48 17 49 22 24 15 20 33 56 40 5 24 9 28 32 43 12 11 18 53 25 38 44 54 37 51 5 58 38 18 42 17 28 47 20 22 39 35 39 55 8 16 48 7 21 50 45 19 37 49 25 6 58 10 3 36 46 23 31 9 3 31 47 27 33 41 15 4 6 45 52 44 19 16 13 13 26 21 42 14 8 43 30 51 50 14 35 11 46 32 34 10 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 BD+N2 BD+N2 NA BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 NA NA BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 NA NA BD+N2 NA BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 NA BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 NA NA 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 BD+N2 BD+N2 Vial-ID 73 2 41 50 47 11 28 60 29 95 bl 1 23 34 57 71 90 91 40 77 52 83 9 63 bl 2 62 85 44 4 84 43 31 94 82 16 48 6 46 24 78 bl 5 mm 92 79 72 7 53 30 1 35 36 14 75 21 58 19 54 70 59 66 51 13 68 33 86 bl 6 mm 64 mm 12 27 74 38 76 mm 17 39 32 8 87 34 bl 4 bl 3 18 3 93 89 65 49 22 56 67 81 10 61 64 26 15 45 25 5 88 42 20 80 55 GMD Metabolite Id Metabolite name class MPIMP Metabolite Metabolite isotopomer Metabolite stereoisomer Metabolite formula InChI Metabolite CAS ChEBI KEGG MapMan 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- Alkane M000570 101 n- C36H74 InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3 630-06-8 18.48307 15.43387 3.432608 2.477051 19.56328 14.78351 7.730246 1.665141 1.565542 9.385184 28.86011 1.376132 18.96078 0.529628 9.030349 2.67351 15.92347 8.950337 36.79301 8.834023 3.922676 1.629658 1.225518 27.41665 37.73781 19.12352 35.84975 1.274729 1.353379 64.57183 54.71282 5.824272 5.663733 11.53669 12.00173 0.7510786 7.50772 1.310073 2.152961 11.62909 18.30219 2.02849 30.78414 1.446877 39.44809 4.940486 0.7203776 9.559978 33.33266 5.955731 1.29178 3.951628 4.313528 16.65781 9.718306 4.107786 7.915634 6.750535 0.4357406 0.875708 37.87329 5.773096 6.080375 33.4409 10.07826 2.71872 9.063322 100 10.3828 0.8008217 4.160847 4.099487 12.66279 23.31632 2.876451 0.8790036 23.71247 2.394 1.104082 52.3358 16.14502 16.62844 6.104704 7.637726 0.6141462 31.22593 25.57854 39.12136 13.48761 12.31064 43.35618 0.4800611 25.73239 30.18392 6.286685 5.735222 3.627686 8.287268 39.51138 3.447202 40.3606 0.4585238 3.615927 2.248036 72.22601 be2a51f8-c121-4e44-89ab-05a013f8aa57 Methyl-alpha-D-glucopyranoside Sugar (O-Methyl) M000237 101 alpha-D- C7H14O6 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 97-30-3 ChEBI:320061 C03619 Methyl-alpha-D-glucoside 0.4359424 0.4550163 0.1400581 0.09026654 0.3714689 0.7944242 0.1093416 0.9744001 0.07234789 0.1300569 0.2073916 0.3391363 0.3842824 0.290306 0.5724458 0.2285477 1.069677 0.2045729 0.1309458 0.121934 0.5068406 0.2596691 0.2886246 0.2673129 0.3635253 0.2543628 0.09624831 0.7034448 1.297693 0.3091685 0.1937263 0.4474388 0.3387956 0.3044143 0.2826325 0.2832244 0.7309653 99.39182 0.178245 0.379255 0.2989895 0.6498407 0.7280713 0.2457973 0.3999992 1.25986 1.377926 0.09284088 0.6267226 1.328331 0.8865081 0.5025679 0.06221593 0.2617911 0.9190035 0.08347833 0.12429 0.4840551 0.2832262 0.6511431 0.1745068 0.06585513 8.958404 0.3347333 100 1.011233 0.2775237 0.2506818 0.5304046 0.6891898 68.44905 0.3250296 0.4812687 0.2970261 0.4695536 1.94058 0.7502999 0.1770749 0.06832974 0.2701065 1.167973 0.09402763 0.4144265 1.027261 0.3174943 0.8122168 0.438332 0.3754049 0.1398644 0.3576487 0.3900512 0.5845899 0.4172361 0.1465508 0.07030972 0.5779873 0.1425693 0.9082202 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 32.78653 46.74456 32.51161 41.9837 69.62234 81.14561 39.15087 69.89329 11.11785 50.31004 65.521 60.70543 49.64436 51.16112 64.04649 35.29409 83.90327 68.99674 51.45565 60.05648 72.15076 72.80108 60.86176 17.22609 65.07393 55.05737 64.5873 77.592 62.1902 59.84624 86.74001 62.5411 65.52637 72.04525 66.62749 60.27643 82.3185 72.10282 92.31161 15.50731 18.31796 63.68296 95.81116 61.79043 36.1929 71.41631 56.73258 83.40566 21.97182 87.10329 33.81667 85.40325 67.05248 63.27718 38.51686 51.84515 42.05852 63.98591 34.18647 58.17776 68.79015 82.6341 55.12356 28.00935 17.27518 2.54763 44.16543 17.3965 88.0732 57.70782 42.09369 62.38635 70.16544 13.37205 55.5622 58.97231 75.78596 53.86325 27.97312 84.17046 3.500747 19.27256 89.86435 47.95217 55.07259 77.77272 86.1031 59.96392 50.33389 72.90705 87.37429 15.27637 79.81832 64.08828 82.74705 51.22837 77.23356 73.45831 83.61953 84.48495 26.01289 25.54257 61.04001 63.81765 100 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 24.25739 63.50631 32.27378 44.96341 61.74965 61.35019 34.78661 28.86809 27.87082 56.76848 28.77086 36.51791 56.20781 32.11951 35.27075 38.08279 40.87222 37.45314 44.90498 36.59961 49.06585 42.52736 38.2094 24.20389 57.39988 35.79092 68.69657 43.42725 30.59832 81.49541 92.96179 40.14566 65.91766 57.89021 64.08051 40.41148 89.97278 54.20594 68.654 20.28721 12.21064 32.0342 66.25378 30.69675 45.57391 45.09238 45.45411 32.65305 87.60264 100 37.0583 51.95794 82.27897 30.22951 39.79956 50.44184 42.63866 35.39221 30.22506 36.14736 67.53433 71.41989 93.88509 30.24104 37.40338 17.08749 33.70009 16.05155 62.59839 40.61584 28.66443 38.47631 35.33363 21.05238 43.60979 40.63258 91.15496 29.43698 19.83332 76.77856 25.11483 16.53732 75.98945 70.72475 35.62317 80.74657 69.5727 54.75937 40.57899 47.20521 76.04559 13.47167 75.2513 37.6907 68.22583 42.36311 67.57656 72.60471 70.63127 40.55575 48.01115 23.92912 34.22174 32.28944 85.66212 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 54.79998 8.220758 58.10664 65.36066 62.12446 94.87009 41.59618 49.61455 24.96109 32.96623 64.72332 59.36633 50.62825 57.27201 61.33263 24.83699 50.9502 89.35744 63.26896 84.83142 59.55151 91.6339 48.95211 44.66265 54.97432 81.04723 6.32219 58.72918 50.38156 51.40983 49.9255 52.52216 67.4008 69.92152 4.496104 53.94409 53.95534 87.99001 6.257832 52.52468 51.39623 66.28791 90.17567 79.67879 60.79655 4.337816 51.1143 53.49328 40.50605 84.61481 51.56659 49.84836 60.78841 66.43053 76.72945 49.74395 25.0503 80.75523 59.00952 49.85022 50.90824 24.59103 3.896107 30.09165 4.778026 84.3571 40.22289 50.80545 83.87812 80.75388 4.12417 37.52118 81.82848 49.90839 93.53167 17.43814 100 70.76857 6.035225 67.21746 51.69245 83.35075 97.96838 57.21196 51.31739 49.99349 93.66724 74.63691 49.34152 39.53162 61.87579 62.13207 76.41608 5.176068 21.08319 42.2313 64.06203 67.73907 51.74472 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 7.774642 41.14796 21.16407 13.41487 28.59464 56.47702 15.09558 22.07938 5.665842 24.42087 12.88939 76.49966 28.01702 14.24992 56.50103 13.63419 29.69853 32.36054 9.982751 13.07184 16.10036 39.92527 31.54699 33.50456 19.21184 30.21536 35.16148 12.899 35.8943 31.84092 24.1903 13.47063 61.55665 29.48057 26.98397 34.52353 82.61115 20.77113 37.00742 16.14488 51.18074 34.42654 15.66599 21.09421 44.92789 20.01047 45.08954 38.06886 14.32354 100 19.04984 60.38331 13.08875 44.00982 17.00657 17.30661 18.95906 52.54344 51.59601 40.97498 18.1819 22.50524 50.99466 16.08954 9.514153 27.1289 12.92901 43.70113 22.94359 20.40389 44.20887 12.62658 33.4972 70.58909 37.33065 20.23742 32.54002 32.69414 15.6292 70.9231 20.88606 63.07214 53.56579 23.97061 51.11407 18.60899 53.64293 24.72455 22.53058 40.73159 14.029 12.00453 68.85818 12.4388 23.73743 7ca041ef-5103-439a-9d84-1761529ba8da beta-Alanine Acid (Amino) M000027 101 L- C3H7NO2 InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) 107-95-9 ChEBI:16958 C00099 beta-Alanine 5.690791 8.704329 3.346006 14.93448 4.738376 1.75995 8.430425 7.518291 4.658843 1.977747 5.640691 23.03432 8.068364 7.060367 4.166284 1.383543 2.954212 8.212965 4.249609 17.73096 4.478379 1.92377 6.397967 5.42738 2.249843 2.357047 4.712093 5.099423 6.183845 10.22565 2.706361 5.40173 15.25872 4.601994 6.127028 5.101426 27.1481 10.66226 99.42764 1.915492 9.308258 4.179499 2.084085 13.0288 9.213737 6.670584 6.621127 10.54888 13.3623 7.52053 34.62107 7.129102 20.04855 6.690192 2.786719 6.568862 3.817902 16.20497 12.07111 4.723957 10.49446 1.333623 100 3.602144 88.53918 2.018084 11.36252 4.846505 12.14721 5.656958 62.37481 12.29858 12.79247 6.687591 2.220042 1.47587 13.96317 17.33895 6.903089 1.480253 2.62698 10.20779 23.19746 24.51548 8.640389 4.408834 2.01336 6.894852 3.000391 6.835317 15.50707 4.70788 21.68155 5.466072 1.305672 4.837901 22.73278 4.967923 7.697726 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 2.363345 1.23058 13.56509 1.170919 13.74366 0.5775921 3.100005 0.9998296 1.762188 0.0800505 4.171425 25.73151 2.266906 0.5778349 61.66306 0.08363032 0.1516517 18.22618 4.069304 1.351787 6.620031 0.7681097 84.64532 58.86028 0.1463923 10.41613 2.172413 6.525587 23.43869 7.075086 0.08686064 6.790118 15.08306 12.16339 0.6425714 21.65398 21.30394 8.521582 1.045261 0.08780547 8.381736 26.47252 0.4504443 1.884826 4.617381 1.048112 2.822227 6.219893 4.921924 6.461155 25.72738 0.8264875 15.99555 1.197072 48.8466 0.8732007 27.0291 1.705736 8.784009 66.41489 3.934957 0.05766789 1.404959 61.27702 0.8857911 1.15658 2.940172 3.061527 15.30606 5.669091 0.7939147 6.928201 10.17318 3.905529 0.6869 0.07279611 15.8928 12.53936 0.7634738 0.09491176 0.07968476 100 1.284237 18.21956 0.9453446 70.41051 0.855069 98.16113 68.00134 4.104955 11.84334 12.49281 4.375331 1.184267 0.04439356 5.109066 17.14039 5.946332 1.061481 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 11.29344 43.0887 47.59341 17.19723 92.80821 32.03594 22.50127 43.1553 11.70227 27.42389 27.49368 50.03372 45.6009 33.43073 32.18032 14.41732 28.87144 64.02631 20.29464 28.279 32.15496 31.96231 46.14464 52.5823 13.41379 70.27502 31.01626 30.51363 91.75948 48.46441 37.12353 29.44683 54.97057 75.25473 42.31263 100 47.9653 30.62492 17.49161 31.59012 28.19647 35.97895 19.91912 27.91902 35.89131 32.13792 32.53441 47.93422 26.60511 31.65296 81.37313 27.15719 48.3047 24.4834 34.36528 34.52347 43.1353 27.5583 34.68673 47.42207 70.49448 9.568906 11.71414 45.86589 14.2036 30.42182 34.21429 16.41705 64.2621 26.73933 13.12233 28.28282 53.10249 38.45641 23.1092 10.55085 53.81841 52.25859 36.19981 28.277 31.72465 67.89056 26.53751 49.19832 44.48933 35.20745 25.70809 32.9411 35.20491 33.12074 31.95836 52.12574 33.49775 38.49394 12.18922 25.99669 38.8947 25.40207 34.05009 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 9.461343 28.76549 15.72063 4.279936 31.19498 59.58389 16.96432 31.08757 3.987142 17.00616 8.557582 61.55339 28.27558 24.15633 62.48141 7.827083 24.7066 89.11247 19.86104 7.546774 12.27328 47.74119 26.85227 20.93137 19.38244 28.57739 42.24479 14.00241 32.59883 68.3203 13.29108 11.48559 33.11136 37.37933 42.37218 27.33597 60.43782 34.97072 65.52892 23.08583 46.47242 22.20508 17.73371 21.37147 26.30193 34.06982 5.049145 68.93771 13.80028 24.31305 48.64545 54.29448 30.42165 8.330833 13.72666 33.79344 9.849672 9.688059 31.55888 46.66443 19.70515 13.59583 8.883858 23.85854 50.36437 65.11637 29.79584 13.22801 55.14349 18.01813 24.54168 29.54808 52.92231 40.14898 55.10907 9.735877 100 54.16525 11.79048 9.779383 13.77012 47.03815 4.503445 42.12448 33.59053 35.41914 60.3298 29.12226 63.60204 16.97763 47.7525 83.21017 44.55559 54.44001 9.331285 15.97423 72.84023 19.43155 62.64065 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 44.72089 24.1849 49.35165 26.80331 53.89901 46.8013 28.12005 27.18699 24.86443 34.60736 41.52357 29.56387 23.00806 26.06569 29.98711 53.65282 35.41129 35.94896 39.84783 63.74276 44.00754 38.16037 21.85271 7.146669 46.07374 16.46883 49.09938 34.46149 30.91483 30.9997 25.4904 32.81355 53.59322 38.40602 33.3201 30.00216 60.31726 27.00785 48.94761 6.660386 100 28.46085 32.15632 31.25534 27.59825 64.98987 29.68804 24.65549 40.94976 33.14724 15.97972 32.41632 58.60456 17.04336 22.73878 55.12939 34.63353 34.21103 33.98336 37.56319 78.27746 32.918 42.87414 44.5622 10.85322 72.2944 35.54749 25.28258 36.77836 29.79766 26.81404 28.76237 17.2821 21.90812 31.9457 33.95889 44.06602 30.80222 17.33957 32.52523 21.66536 7.483771 45.18047 54.66412 24.27738 62.14883 36.20231 24.54566 56.96379 47.89175 96.31593 11.84642 24.74313 23.97438 63.44464 27.73597 42.27811 48.56702 26.59289 34.50597 40.14901 27.85402 21.30354 38.22091 29.01479 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 38.48347 52.36497 13.44329 12.08341 64.12022 63.99456 31.04941 10.87215 8.015158 34.99842 48.80092 8.769197 54.51128 2.228576 29.28941 14.20161 50.72651 36.16868 84.25256 32.54248 19.4531 8.386728 6.826672 47.53483 80.24511 42.40462 83.58472 7.268126 6.518478 94.34178 88.03461 21.33244 23.25467 46.00154 44.94448 3.377393 37.48676 8.331784 10.54352 29.59521 56.52167 10.88669 67.80119 7.549417 75.7316 20.59713 3.540119 32.40671 76.95837 33.20908 7.421801 19.15898 21.99602 48.86736 29.10091 19.37467 23.09782 26.28086 1.351472 5.819283 76.55864 29.15794 24.47053 74.26363 23.64927 15.69258 24.61149 100 44.73022 5.204037 18.74468 20.39935 36.12182 48.19964 11.68267 4.035737 70.14183 10.1576 4.924949 81.23114 42.46798 35.44581 25.41406 31.25364 2.602262 76.05408 68.73376 69.15111 39.14769 46.39534 83.42379 1.630809 67.54594 55.14547 32.05153 23.29045 19.48869 31.44901 75.72328 16.27007 80.39146 2.129638 14.67788 12.50106 89.1434 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 22.2051 1.152283 2.869837 4.942496 1.630589 1.362448 7.247062 23.14356 2.623437 1.108801 42.27264 100 5.478779 33.51965 27.8761 0.9493652 5.870121 5.30485 5.246873 11.58081 47.52694 4.080096 12.39436 1.15953 6.203485 0.5000473 4.507673 89.62379 2.116142 1.362448 32.92736 31.52115 4.841038 1.543624 5.703438 1.391436 61.42495 71.61026 22.86457 36.03628 31.68145 26.41504 1.362448 20.42448 10.18937 3.97139 1.463907 2.282825 8.826922 69.89543 26.90258 31.15658 52.14384 1.434918 11.15323 19.55356 1.507389 46.84621 20.14664 12.62438 3.072754 0.3913414 32.04475 5.558497 37.11231 1.978448 6.283203 26.14173 6.681791 52.18605 36.62872 6.399156 15.08869 1.369695 9.950216 3.152472 23.27324 2.043672 1.094306 23.04168 10.8561 20.45297 8.580522 24.0472 5.761415 1.376942 4.906261 7.921039 6.370168 6.681791 3.014778 1.565365 1.558118 3.166966 0.7899298 2.826354 35.96769 89.85815 1.695813 0c1bff2d-2cf7-4fc1-9f76-3268c2c7f783 Cinnamic acid, 4-hydroxy-, trans- Acid (Phenylpropanoic) M000117 101 E- C9H8O3 InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ 501-98-4 ChEBI:32374 C00811 4-Coumarate 1.928868 12.81463 13.3589 4.692712 6.802382 7.347797 4.484131 4.125281 4.610173 5.07217 2.205611 7.429095 2.05103 5.035881 18.27496 4.511269 6.27112 15.46409 5.14299 3.600142 5.746236 8.210566 21.80489 24.565 2.38857 8.820264 12.76148 7.232207 1.847788 1.224131 7.140095 5.723075 15.61407 8.456818 13.75119 6.177629 9.212098 7.659954 99.92627 7.860387 2.588561 22.9267 3.690925 4.723786 10.14731 9.932847 2.43408 5.271344 12.10216 6.315047 4.67053 1.562175 5.026667 6.752919 9.875286 2.413296 19.63821 7.404928 10.12773 16.15018 3.652533 9.209351 62.6046 13.21655 100 7.703225 8.092718 5.548192 16.01404 4.093086 67.11646 14.01539 18.83469 3.247205 6.835513 7.822902 10.3148 19.39484 16.46226 7.756558 5.55172 20.59416 2.546356 4.580419 4.420599 16.08059 3.764402 4.201308 9.597191 13.95129 4.977873 15.56685 6.565022 3.601811 11.51615 2.378747 14.58556 6.642726 5.085382 2.361849 b62f87a0-7aa2-4b41-8f86-34b7856972aa Asparagine Acid (Amino) M000013 101 DL- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) 2058-58-4 ChEBI:22653 C16438 asparagine 31.41058 1.154172 5.183012 14.49047 17.42521 2.561061 11.58846 21.48535 3.996542 4.19431 62.38649 60.16432 42.55536 9.684112 11.66048 1.207278 27.29042 11.8873 57.96582 34.11423 79.93776 3.975613 5.876326 9.017485 11.63972 1.92179 8.249208 51.32096 36.4038 83.20233 28.21532 62.1816 40.76615 12.11178 4.655292 8.462389 67.7985 88.09556 10.07581 13.66114 95.33179 13.75359 6.020844 34.23776 13.69563 5.408743 45.05123 48.47596 13.62884 62.7513 100 28.56656 58.33409 9.84404 7.477461 24.02184 2.683381 22.55481 25.17941 12.90912 48.7518 7.329155 12.8943 10.87714 5.989253 9.983764 23.83423 7.979725 70.67571 8.145391 12.94756 5.266835 39.39839 3.49756 21.07777 36.522 1.001628 9.67505 59.05691 43.98044 78.46286 76.54642 33.6607 15.75131 11.49945 17.23537 7.708859 14.43142 19.72774 7.525499 38.00351 7.724269 2.47216 1.81752 48.43478 43.8489 57.23323 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 12.59016 9.712705 9.618672 9.359679 32.0872 22.94547 18.88092 18.35881 8.422339 33.61657 20.10238 23.2063 29.93566 11.65065 92.82762 20.22966 91.1931 20.7061 16.29331 15.30269 19.70869 16.85452 82.36107 64.15935 32.16301 20.29189 5.675772 18.90294 33.31352 40.98487 81.62992 20.55633 20.81342 27.6727 5.713443 38.07927 25.29092 26.99889 65.63175 85.18952 31.27267 80.84938 16.16156 9.885841 20.15533 5.986488 27.30051 51.67651 10.01795 26.89024 37.36521 17.28172 16.48243 10.46952 67.88712 16.82569 31.70389 10.81756 17.12799 91.94516 44.99536 17.86783 58.89848 51.34188 76.81592 14.93455 19.81169 12.80093 13.88581 21.30822 61.8403 11.75946 13.30922 31.82406 11.91298 11.28749 20.72762 21.91225 6.875462 63.81242 96.67509 87.84138 13.28888 23.57707 18.45842 90.90482 24.28795 82.63657 100 14.70986 19.0107 28.28551 31.53164 8.821561 18.49649 5.363831 21.13841 22.45892 21.95279 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 12.96233 25.21288 45.26793 16.42567 18.86559 7.36251 23.17536 12.2149 14.5501 19.99492 6.167677 34.51021 11.31553 10.46891 84.56915 13.50325 17.62917 65.56046 15.00033 16.10662 13.10863 9.986189 80.04218 57.80591 12.7459 12.92177 31.18039 15.48876 19.75576 9.337371 14.22291 14.2962 52.42334 19.32855 34.99862 29.73529 37.17682 31.99629 0.3505236 19.97991 17.55164 10.6787 100 3.147276 16.37151 36.06116 30.55518 9.762294 15.54588 44.61658 31.08558 30.47963 7.70031 22.41108 15.35956 51.12676 7.714197 78.90645 19.24566 29.54196 47.48136 17.57019 15.73186 0.289182 21.02904 53.04056 15.26518 5.657192 29.06708 20.3104 62.08164 20.46839 18.52876 42.59565 76.90094 11.35 18.13903 15.78221 35.96078 0.3636682 45.07301 32.10415 20.34695 18.09275 70.90099 19.60695 25.79215 10.3043 31.67774 1.518808 6.314163 57.67717 27.98846 21.56757 43.78782 21.1807 22.60943 29.08726 11.14026 38.14158 31.84607 12.12577 7.224724 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 9.653296 6.070201 24.43763 4.467223 26.15866 22.62799 9.705757 8.765341 3.334426 10.11892 20.88115 23.13538 13.6484 5.800705 50.00965 10.57085 22.08667 63.70254 28.35275 5.271074 33.57014 26.21705 58.64825 35.32667 14.53512 30.75605 8.601274 24.51547 35.55897 35.07629 15.12863 17.95125 18.45548 38.75587 5.939915 55.84512 15.42001 67.07328 0.4598068 16.78739 21.09096 35.63639 53.08526 5.789965 18.17413 18.3931 7.459749 6.84982 36.10308 5.62428 53.287 14.04741 9.154462 6.175157 10.76031 17.35405 12.04337 21.95691 8.517286 16.04557 79.37495 17.72278 9.831971 1.608215 39.75468 17.8539 30.92867 25.71782 18.98442 47.98723 43.22227 12.39414 23.85453 48.29144 28.5732 12.69555 8.226451 47.0174 0.4436732 41.94511 3.050362 10.56522 11.07466 100 6.766757 8.155654 8.59453 86.47832 25.49955 45.50054 65.48233 13.60089 27.95777 46.10019 33.5316 6.084321 6.341961 7.996467 16.24063 30.68987 17.78383 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 11.03732 10.78781 8.82661 24.56629 14.61647 1.261534 1.456021 74.80846 0.5923831 8.543839 11.2585 53.94012 18.62741 44.76529 2.406772 2.058993 23.63189 2.275174 12.72143 100 21.57197 1.690061 3.21394 0.01385458 2.434159 2.796054 10.7321 12.16489 20.44025 15.98873 7.344494 60.57455 21.89216 7.797454 11.12195 3.316804 10.33672 51.66801 9.34389 0.01131782 31.0816 35.78052 7.790947 12.96087 1.416472 36.87225 2.647597 8.042192 19.24758 11.93412 11.69279 14.40513 95.39496 59.49393 34.83839 88.14615 11.56512 63.9242 0.6375241 76.84599 5.126626 2.478254 20.04515 6.075175 2.573621 3.15714 1.626691 32.41718 3.442844 2.312535 12.48693 2.773082 13.31867 22.12873 1.42646 2.962589 3.728489 2.335862 9.309296 5.008309 0.01404971 0.01658647 3.741985 5.004237 29.22197 39.90416 2.981025 54.56183 64.70072 57.46017 6.695643 14.86766 2.12408 4.79006 9.058293 4.421336 1.15886 2.735969 12.1646 1.543163 5.355709 54.69802 20.7684 52.9117 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 6.085186 13.01319 0.7289916 18.47412 1.54149 10.6558 2.368075 69.82204 1.039765 4.981505 1.703032 64.49069 6.683732 40.14719 6.778945 3.05722 39.05661 5.977282 6.128521 44.36681 3.769786 8.747488 7.277395 0.4523131 10.80579 5.208511 1.047129 23.11596 3.018162 1.444312 14.86681 9.285092 2.498646 13.48256 1.687611 16.17135 1.427577 54.39407 12.56465 1.689253 94.6785 8.501096 12.85041 4.704236 4.05245 57.44084 4.66065 21.18826 6.480008 16.99366 2.446491 14.73319 50.35149 76.36856 15.99437 35.04376 3.379178 58.50352 7.173736 37.97034 7.785096 7.435994 6.475271 3.442399 1.743746 4.317873 9.248726 100 16.08264 7.464753 6.732339 5.44873 11.90269 68.49144 3.683527 5.825398 7.383901 8.279764 2.180122 8.185126 0.3542658 1.103464 10.62636 14.9008 4.660465 4.792603 9.079995 14.01294 44.94437 43.90076 2.978411 25.57358 6.77991 10.57075 4.873977 7.279572 3.268721 8.745303 25.02503 1.926976 1.175622 72.24763 5.482536 63.55419 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 14.58096 57.80202 25.22607 18.14257 76.61796 34.35996 17.78269 19.40455 12.40572 36.38176 33.05787 35.33824 52.10282 14.6906 37.1399 17.94616 65.46921 40.87895 12.78921 13.80851 52.04787 39.30132 19.76787 22.45995 27.25756 76.29128 35.17081 42.40606 77.28258 64.24165 38.90684 46.68635 23.35927 65.77439 29.51583 99.78548 31.41628 23.61036 19.88753 38.39376 74.16094 37.66227 18.73796 18.5349 23.04022 36.02073 48.61261 100 14.78094 27.08525 43.03795 22.24503 28.62679 11.73413 27.45731 22.01969 14.75309 13.3825 23.61312 35.8372 64.36077 14.18093 0.3103183 2.610658 19.90973 15.64443 50.98465 16.45645 10.89962 30.56425 21.70908 12.29212 19.50821 25.13808 58.96539 30.2074 10.65958 53.55368 24.43147 40.65789 35.36651 59.981 32.91777 18.00136 35.9171 22.57483 41.18803 31.12344 25.54808 41.58932 21.44585 18.20424 62.58602 24.09827 41.076 13.05683 13.4817 25.69213 39.55368 37.08154 ccd3ac6f-06c0-43d8-94c8-58130d45dfa9 Epigallocatechin Flavonoid M000833 101 (+/-)- C15H14O7 InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2 ChEBI:537397 C12127 91.14755 100 28.00321 12.43433 16.68978 72.49776 34.44144 76.54351 38.1503 20.28037 29.19796 67.02199 23.07434 11.4501 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 7.681673 64.41933 40.0158 53.26086 36.66883 37.50301 29.8397 73.89713 39.34413 61.26274 0.9857681 53.22262 12.55599 58.17753 21.52813 67.51466 37.28329 37.65005 17.17101 25.28436 42.6323 69.44441 56.8261 4.211814 39.41078 8.386581 30.3835 62.16738 74.15599 14.88992 12.25746 24.15455 65.3705 39.69185 54.8452 89.02882 66.86824 65.56898 98.51457 82.22552 53.09837 20.67307 69.12659 22.78061 33.59426 87.76704 37.6534 29.46803 71.20296 45.45232 58.13201 81.94576 2.638148 22.3207 100 25.1356 71.97358 59.05766 34.29765 53.65305 66.39644 30.58402 88.13214 9.565678 15.4188 55.47023 61.38378 36.81641 43.63248 6.772244 8.442168 43.16539 54.9905 44.69244 45.09077 41.56967 25.66201 4.339558 92.57193 75.6815 58.1365 26.35914 28.09263 18.60181 14.77716 37.72327 34.2835 27.33823 16.75231 9.508931 57.26107 46.66378 68.04173 52.20061 24.16107 65.39621 9.478321 65.16325 49.10379 43.83775 7.164477 f086c74e-f4cb-44fb-a12f-72d5258cc060 Trehalose, alpha,beta- Sugar (Disaccharide) M000672 101 DL- 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 585-91-1 C01083 16.06109 5.93281 49.38433 9.134936 80.39491 4.910317 17.01596 34.35303 10.83414 14.40581 16.54069 14.20073 7.383314 36.37173 5.251311 44.21488 12.83549 13.95808 46.65513 41.71961 7.102334 15.83448 12.99653 7.396343 29.38898 6.448981 26.25014 10.5894 25.25957 33.67943 9.900401 75.49321 15.32364 5.387709 7.588871 64.35131 4.637522 13.74384 9.265596 14.7381 13.21963 7.627897 18.37629 10.86577 5.592306 20.6182 10.63097 7.683241 87.12983 18.36964 10.78298 45.59211 6.206095 7.814729 8.172428 100 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 21.95595 32.92204 38.44986 33.03891 24.45628 12.22324 29.72689 17.15228 18.26544 22.44631 14.1546 33.07505 22.37212 10.61518 16.53583 19.66932 36.23804 59.23912 32.13379 41.11213 24.73775 11.9292 45.38314 34.08168 21.36232 21.64379 25.88715 20.24039 25.31166 31.5162 23.56439 21.81267 57.97152 23.18889 34.76287 36.57487 27.67925 51.9666 100 26.63556 19.43596 14.28869 6.006185 44.86733 47.92907 27.99487 20.83171 41.09458 25.28092 57.22925 34.27319 12.30942 17.79473 30.81669 12.2957 13.95869 22.58846 34.484 43.58568 24.74981 32.96947 11.54208 36.73932 27.14337 87.79619 10.25526 38.4118 26.9157 57.97577 53.79195 69.04507 26.94077 60.52367 25.90551 10.58028 12.97504 63.31139 48.42097 31.15214 20.77031 31.27479 65.00686 43.55468 26.39405 13.50648 14.04092 11.78006 35.6418 18.72099 30.78809 42.14138 23.35522 43.5102 28.33626 13.65007 25.48585 26.39667 16.67924 16.72398 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 43.32131 30.67668 37.51949 32.17532 32.55151 16.44368 31.19961 18.50516 27.73483 24.17033 31.44091 30.43854 17.39793 21.1407 15.71294 21.28895 23.84716 41.39639 33.66232 38.94821 55.01096 17.927 43.83651 15.92324 23.6191 16.93556 53.85167 41.50615 24.77493 16.48816 23.40096 47.32911 50.90283 26.00068 35.46442 50.75175 24.60099 79.58913 73.57626 30.14689 35.46365 21.82575 5.232807 35.72809 35.84575 25.49124 47.96209 36.19255 32.0996 66.89248 39.01777 11.82774 13.27621 40.52468 7.097411 12.43287 22.25647 100 26.90019 14.96621 56.00208 19.40667 81.20228 14.59441 63.43604 11.71136 83.61778 41.30442 56.38198 61.58126 69.62688 62.21082 93.53273 19.43405 18.65078 38.14219 31.26414 62.23026 32.61211 53.88506 36.21595 24.917 32.58969 18.81303 10.02981 8.797102 12.5155 15.60862 18.23644 27.82544 81.77923 45.16183 30.19201 36.6655 18.92206 34.88341 26.95999 34.92365 11.13431 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 9.685592 6.718082 3.852158 30.33146 9.495548 5.137198 8.342134 22.33105 4.81777 11.09297 22.18439 12.63371 18.55687 15.96978 5.568234 10.40562 100 8.357461 7.130118 35.28346 18.4667 4.302178 8.253064 0.2401244 11.25944 23.60698 6.437575 4.016533 26.27006 19.673 21.44027 48.1315 20.52423 9.344169 12.63281 4.661237 17.38454 11.77213 15.52299 0.4486847 6.442385 48.23056 20.75928 21.87709 4.164551 18.02786 12.0091 5.418348 8.988395 25.12498 7.922309 12.08596 18.62294 15.74901 8.902438 21.84871 4.028687 21.51762 5.575698 30.23826 11.56336 7.787656 26.84989 6.386708 0.3023266 5.496496 4.36634 3.155168 6.885459 12.71604 9.829445 9.983959 10.45722 3.215868 8.26485 9.4887 17.08479 4.494437 6.209562 12.01632 0.4670452 0.1354814 16.90698 7.019171 40.34924 69.14095 7.168808 59.6426 11.57942 32.09418 14.68606 0.3948195 3.916842 9.027658 7.432741 9.224843 15.3457 14.97033 24.76752 5.471178 8.244966 4.167829 9.798482 20.333 27.19377 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 0.582159 0.4676448 0.09601633 0.6960852 0.129861 0.2758323 0.1906268 0.9280354 0.1210168 0.3194183 0.4791151 0.9835421 0.2885196 0.6396833 0.1481595 0.1863194 0.2605183 0.1740747 0.502993 1.526999 0.4199815 0.1651317 0.3019811 0.2696158 0.2886134 0.1290138 0.4594145 0.4263167 0.1995912 0.4206937 0.3001948 0.4029015 0.4470296 0.1355503 0.4241621 0.2005408 1.014138 1.260359 43.67512 0.1813999 0.5173641 0.2409059 0.2031633 1.019261 0.347979 0.3858801 0.1659876 0.3440841 0.4856735 1.006499 1.226958 0.8799242 0.7727801 0.7478795 0.1105305 0.9044377 0.1613447 1.607304 0.4472596 0.116061 0.3114372 0.1496358 100 0.172749 49.85738 0.2034682 0.2840278 0.5843796 0.2108092 0.6736812 55.75697 0.3121089 0.2588311 0.2678416 0.2696168 0.1577226 0.300458 0.491179 0.3677567 0.2080493 0.3525893 0.358943 1.328095 1.010932 1.0555 0.1228522 0.3920712 0.2903708 0.1555236 0.2494802 0.4838757 0.1213195 0.3474924 0.4477361 0.2161605 0.1451653 1.045742 0.466772 1.073518 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 34.59261 20.43635 17.42822 23.43175 37.91524 6.429944 15.08238 40.05967 6.164677 15.44332 55.44608 85.07051 39.69735 29.74449 26.0834 8.439445 43.76046 42.13318 36.01558 38.05975 57.89344 9.640183 20.57425 15.28975 20.10687 10.90179 16.68762 68.10004 40.84277 33.63937 44.14963 67.18797 45.24708 29.46335 16.9508 30.22411 89.33236 57.59178 7.877078 40.41845 88.3424 24.00304 7.024889 33.45234 24.49199 16.07471 29.34514 44.91085 27.52427 68.07702 100 43.28515 74.80479 17.95158 15.51734 42.10278 6.640473 33.49897 45.22926 20.49542 34.55777 6.304979 0.4166415 8.345991 14.96197 5.051657 11.07449 16.56553 30.75177 39.38304 51.74599 4.542438 28.58595 39.62457 29.86657 14.26625 6.527837 58.72852 46.29703 11.68552 27.98232 61.09979 31.07214 40.74161 77.99501 46.57407 21.99659 15.16679 23.26099 20.40921 17.5613 44.64217 23.84852 25.47219 18.00632 11.02102 9.541917 65.40996 73.35013 45.84044 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 18.81602 23.19062 44.02526 19.66959 70.0707 31.2555 21.75001 41.98098 6.54854 22.62496 32.77754 80.61543 33.37082 21.45188 32.00471 19.27118 65.14777 87.86298 30.90981 25.29927 37.80555 26.95385 36.86071 35.40694 29.65847 58.85935 22.96324 39.2648 71.22927 52.59003 47.90582 33.70739 68.42249 73.23204 26.58928 90.32528 83.0708 49.20502 8.627535 53.62354 45.40695 36.3516 12.83497 32.08345 34.26011 28.71194 12.00768 51.59896 23.73977 45.22565 85.30645 34.78472 38.41046 26.60009 19.41024 34.0348 18.78483 32.07827 58.73755 47.06068 29.07035 14.19965 8.696382 25.69911 7.705291 39.56504 35.37979 24.99479 67.37027 39.76325 8.005523 46.64407 71.20564 44.1441 23.72162 12.37366 100 93.42248 19.14907 37.36761 48.00661 51.01509 21.87739 56.2985 40.66091 41.32409 55.74194 31.94565 28.61755 43.42994 25.28206 70.17073 78.32858 48.09061 26.32751 15.46962 24.77046 72.00023 35.37578 51.22313 883de888-ec82-454c-b69c-8b1f9ac6daa9 Quinic acid Acid (Hydroxy) M000007 101 D- C7H12O6 InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1 77-95-2 ChEBI:17521 C00296 Quinate 4.357146 7.387569 9.049457 3.543174 8.562137 13.54601 6.60754 11.91451 2.681321 4.357146 6.699688 16.59344 5.364134 6.41967 16.21499 3.016486 5.2725 13.40682 5.194208 10.96469 12.06594 13.02403 9.370312 7.961695 3.782577 9.831125 11.76102 6.756347 7.9482 14.65595 3.976214 15.56124 11.96444 14.6939 13.13005 1.057978 13.48594 9.247187 100 5.679676 10.50477 6.320256 7.868832 6.960064 7.495054 11.07016 16.08792 14.42095 5.554164 6.655421 11.12109 16.40472 11.24151 11.34773 4.979595 8.904743 4.261384 9.28886 9.761168 11.31041 6.60754 2.824963 73.32995 7.762313 97.93007 14.45285 10.10859 7.469393 12.74846 3.736998 78.60551 6.969332 15.94786 11.23893 10.08932 3.830458 20.25964 13.98093 6.799063 7.038466 7.591302 9.85355 14.45998 9.390702 12.11322 8.080675 11.51977 7.9783 18.53425 2.920724 16.32296 18.45056 9.265176 16.90648 3.016486 5.458403 18.22 6.329519 18.24842 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 53.02726 100 49.27161 44.57171 60.51951 72.99207 50.76216 61.67672 48.82783 85.34733 62.0548 51.99358 69.93617 49.62185 60.31971 86.946 51.30062 49.28478 91.19422 56.45025 48.72607 55.44997 59.54403 61.63664 69.66845 57.52388 58.35889 50.30503 57.50167 75.10007 97.70006 60.18552 62.37956 56.73262 78.37551 65.40656 73.21596 62.77583 67.04019 64.98105 56.84487 56.99231 65.90915 55.45568 83.04688 52.11815 57.77402 53.12572 79.07682 92.19544 66.32002 79.06743 64.95448 64.81075 53.42325 71.8746 62.54776 58.41103 54.01182 53.1454 65.2103 82.64552 84.09158 70.65192 73.12695 53.2331 60.24055 71.20441 85.11644 52.02799 51.37845 34.50069 60.0236 77.83437 48.81821 45.94205 67.52047 68.69905 53.50451 67.20529 62.46869 56.51353 90.16216 69.35593 60.2878 77.98145 92.41032 70.08522 55.68224 47.47622 84.73278 61.98017 83.96452 60.9803 93.00683 43.11797 70.01434 69.00365 82.12887 59.26699 97.93587 58.97754 59.20562 56.95678 97.53184 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 19.80341 6.084042 50.82532 21.845 45.85435 21.14249 28.63066 32.31485 30.78793 43.05507 48.50853 34.24826 20.41549 43.93375 28.89446 64.70345 76.35799 42.96033 35.44596 44.0066 19.1802 74.19717 68.5611 35.77808 40.0146 9.899459 40.83738 55.59835 45.81897 48.42171 43.66035 52.66473 50.33921 11.61835 70.99777 36.73508 71.56469 56.69826 48.37319 59.89777 43.56773 52.57079 38.75987 11.13689 13.02613 58.58073 19.47285 56.6072 42.26345 27.57115 29.64111 37.73906 32.83992 32.30588 42.32428 42.37827 45.06533 51.99513 34.56035 21.65103 49.7405 22.33892 41.93219 38.68555 82.7168 50.6692 43.15192 79.0182 51.96 14.01529 19.6363 88.27727 88.39343 7.837071 27.26474 40.55006 100 35.82424 28.17211 25.90936 53.49324 18.15539 66.66897 42.81915 34.68866 68.7961 55.42377 52.8591 11.96185 18.0403 26.56131 39.64639 49.12203 49.84367 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 3.305803 0.8454003 1.718722 1.283549 11.72453 2.120768 1.222976 2.462607 5.510623 0.5242468 1.765438 1.118243 1.543148 4.454563 1.854822 1.466042 1.084196 0.4443745 0.330116 4.320109 0.9687103 17.65412 0.4117068 24.89767 5.876687 0.419464 1.165715 1.236524 6.447214 6.769966 0.7107823 0.7042854 31.14264 0.906774 4.432743 1.733336 0.9643917 0.2295092 2.748188 1.262381 0.5224717 0.3542101 1.207146 2.020428 10.84791 2.712639 0.5207444 0.713146 6.113933 0.5914717 6.102042 0.8171633 0.7577829 0.3308486 6.923759 1.251367 100 0.2826683 1.279139 5.27225 1.686719 34.31411 0.2846989 1.063502 2.033534 1.762034 22.36291 0.7512378 0.7863644 1.412553 2.461528 3.705115 2.378435 8.665236 7.206678 1.487617 5.120522 0.5713027 1.207429 1.389663 7.620347 3.459348 0.4609869 0.7405677 1.733704 1.242624 30.25245 a740a769-d4df-406c-9771-a8916684f667 Alanine, 3-cyano- Acid (Amino) M000466 101 L- C4H6N2O2 InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 6232-19-5 ChEBI:16934 C02512 3.458915 2.6943 5.149586 6.743429 3.651972 5.164859 10.67933 5.290682 21.83042 25.93035 3.52961 13.86968 5.780094 5.133047 5.359181 4.426685 11.59004 42.60447 7.583874 4.297152 6.557199 100 11.24849 16.54446 6.643019 5.936567 33.60323 56.48763 11.23811 3.444864 25.1831 3.703931 16.50472 12.66291 2.953368 6.240414 17.02567 26.04023 4.238166 8.977674 4.716343 8.480124 7.370567 30.11681 3.866251 4.818653 4.248704 4.352332 3.411932 9.946478 10.62723 4.596177 18.11246 8.820683 6.728255 3.264249 3.758087 9.638915 4.292567 3.934458 7.763268 13.03744 3.612014 5.952896 8.05088 3.856884 3.322356 4.73742 16.10013 51.39046 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 6.17846 14.43906 8.609962 7.473318 25.50709 7.194298 10.82902 14.89043 5.695768 10.71367 6.283761 5.943997 14.71526 26.25079 6.885858 11.51592 10.89403 5.502691 5.985384 11.23605 11.84219 6.274999 6.311435 12.98007 5.704649 15.8357 12.9294 98.36761 7.850917 9.502823 6.998775 13.08193 10.04281 9.95819 8.940867 9.085302 6.218153 7.448036 13.06299 10.07113 5.511948 8.020117 4.667518 9.731991 10.46574 11.891 11.89362 100 38.99384 7.120676 9.822125 78.68111 8.653883 5.913713 6.163246 15.31325 8.285114 17.64817 7.708395 11.53077 5.985384 8.856741 7.143845 10.73228 6.51843 17.13776 6.116058 7.579504 5.672522 15.3033 10.58448 10.52087 10.76635 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 14.61477 11.59872 15.43469 28.00518 53.38862 13.7221 15.50134 40.20661 9.663945 10.94225 31.36461 70.87704 35.5831 35.23575 30.117 7.316931 24.10861 27.68666 16.50686 32.97172 36.9538 13.8369 15.49608 0.3786663 21.01347 9.466606 46.40782 8.029115 33.49029 66.85733 60.12114 20.72817 41.11636 42.66715 52.35492 8.192287 71.13405 67.42116 33.95559 32.68591 18.95813 55.43589 24.17097 13.62425 33.76052 18.24697 7.9645 39.28991 42.54298 22.05045 27.60255 100 38.32349 53.46716 24.44998 15.93954 39.92164 12.17518 33.89948 37.97547 36.12735 49.35369 7.425944 30.11831 14.79601 29.43542 13.28571 18.16491 16.92574 26.91383 22.52616 24.02824 27.95372 26.58635 47.06713 11.18381 4.958089 41.01952 54.28368 11.2428 16.33383 32.53679 28.13887 55.04435 64.01022 59.74704 30.43558 13.96075 16.1208 32.59806 15.524 44.07912 52.7183 30.65431 8.743276 7.244643 14.30908 46.36718 30.47443 69.77151 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 36.41018 0.2210376 0.2956378 85.69106 27.56191 15.6173 5.314404 50.49988 16.69023 11.74966 5.750624 6.471149 0.1961709 0.4365493 13.7095 27.03329 10.70433 88.06233 31.13675 11.56247 100 20.37647 4.21566 11.23658 6.744384 84.35837 20.91463 70.95284 76.55177 8.223139 4.103136 3.1292 20.14089 0.5954214 33.87519 0.5470681 36.09653 27.06352 22.49259 0.3674751 8.046094 85.84452 16.90502 62.68318 0.3978677 6.738935 14.68006 2.943858 0.8311956 0.466942 6.392023 11.57948 4.111015 2.215437 40.8055 13.11009 6.38918 0.374844 0.2265636 5.203442 0.3205046 0.4179004 9.937937 21.32905 0.8008025 7.047701 22.64791 3.68491 4.505494 0.2155117 0.6297283 38.34051 35.11963 12.98214 38.7993 6.718255 5.479237 0.1602523 1.320426 88.69335 3.204154 21.71652 0.185119 42.92919 8.995055 23.02148 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 23.81667 4.217999 2.414093 19.06057 22.31639 9.991619 6.857128 18.09836 1.261418 10.11828 87.32465 17.04632 44.45837 7.247896 20.57386 6.066527 63.80571 9.587471 12.14815 20.3242 47.2561 5.632553 3.101785 8.438934 22.21298 14.21831 47.71252 47.33931 68.10293 43.77119 45.35632 5.595057 20.23546 2.022619 23.21045 17.70681 14.01927 3.479774 32.55418 100 20.16808 11.31253 11.18008 6.028273 3.904309 32.7382 32.13124 4.739646 18.092 20.78234 31.25281 17.23693 8.246633 12.68991 25.28524 1.718138 12.26515 10.36049 15.11375 28.6468 5.060481 5.702333 3.289078 5.461529 13.07511 3.264899 12.01292 9.063 17.037 12.29547 6.144593 5.44481 29.70143 8.859922 1.957373 13.14964 8.810749 2.044367 11.55674 66.9829 7.729386 43.64807 27.3743 33.22332 24.46552 11.72476 10.5684 12.07748 6.231536 8.049605 17.28242 18.17473 3.479774 10.85482 12.95994 50.73845 36.98764 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 39.9907 45.83517 20.96922 29.11988 98.55655 88.23103 30.85797 75.61453 11.35298 28.57462 67.62643 81.15564 73.09464 37.08606 71.49772 13.53158 75.95807 48.09515 49.19078 35.52512 77.19518 67.59134 27.79756 0.01865372 37.38093 26.61651 93.73634 25.24351 78.68795 99.56234 81.45209 54.30441 80.28204 51.09489 100 21.31323 98.39388 88.54028 64.77051 10.62975 60.24741 92.19487 68.84035 80.76291 34.24468 30.7993 31.98635 82.7084 85.78696 22.60149 60.02668 96.40469 80.78609 82.88758 26.42893 42.77514 67.48296 10.55829 30.23557 50.8428 80.22321 80.22948 13.72132 8.286458 23.00587 11.62325 95.93784 24.6277 35.20459 38.76875 52.00423 7.589171 23.20444 29.77966 81.71312 64.19362 10.31954 62.14558 52.20453 43.90783 33.33157 75.53394 55.54317 46.08966 86.53513 80.89651 78.6029 80.98859 43.71283 71.95774 33.14184 52.42815 89.22335 48.42405 35.51379 19.72974 9.737365 87.14445 76.00384 84.75903 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 22.02685 1.914571 11.4748 21.53043 52.8492 40.24315 17.5899 33.11042 10.82788 1.974061 100 61.74575 16.02118 31.46958 55.61165 1.503666 25.58713 28.69909 5.149437 30.8295 38.35552 20.95434 10.53786 5.050467 13.61775 72.55135 6.428233 65.58262 84.07735 17.68128 26.41125 26.75935 5.82581 68.99311 3.72118 67.85342 97.47717 8.452093 18.1909 33.85313 34.57265 49.42598 44.43439 24.06105 19.86619 5.165743 17.57283 21.94833 8.850677 13.60634 62.3181 39.12952 87.30817 5.823776 24.77167 37.07405 7.942946 32.80011 5.981389 44.21782 14.34733 2.284987 17.32515 7.085099 21.2021 30.81184 27.5488 19.39387 23.47226 23.67168 19.4248 23.45149 34.3385 13.59817 35.32444 6.193733 10.97133 5.040152 2.18085 10.48967 8.519485 6.470062 10.29506 51.36255 27.4623 31.14145 41.57198 8.445896 22.09697 23.82631 6.11991 75.70322 5.328153 2.504199 1.103859 7.78746 74.71614 67.02636 23.3285 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 9.117647 37.2414 29.94448 30.69603 71.93525 14.23359 25.84214 61.31318 25.18715 9.705882 21.95874 47.9072 34.54615 21.43699 22.44547 81.29984 61.11118 17.3653 46.0242 15.25685 11.71357 41.1806 95.32594 38.37041 63.63356 15.47162 10.393 74.45447 93.09313 59.65717 16.08236 44.93785 74.38953 12.33744 75.26909 18.27968 16.48855 30.44377 27.8318 18.5026 10.48253 24.75235 12.85138 43.30985 11.54416 27.10993 14.77225 19.98204 39.49398 65.33316 22.08132 27.52943 17.07173 69.36777 8.382353 19.90914 53.56664 49.18753 24.00152 16.25603 35.72995 16.42677 22.06843 11.2106 44.14539 12.3308 18.08505 26.69718 27.46952 11.36055 11.89655 90.21672 39.30634 23.15868 20.15193 72.67796 61.52561 27.43381 25.7902 71.27106 36.97464 12.28448 83.46009 34.60542 27.1302 42.71128 64.60094 46.56034 31.34776 18.90468 25.23684 14.91264 100 cd7b7575-5c65-4347-9bac-d899775fc34d Malic acid, 2-isopropyl- Acid (Dicarboxylic, Hydroxy) M000806 101 L- C7H12O5 InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) 3237-44-3 ChEBI:28635 C02504 29.70482 93.56143 6.281706 27.60809 6.101634 44.60999 6.132103 29.6289 3.844353 30.71689 6.385407 6.848513 18.34324 9.356429 8.856951 42.69851 40.8604 39.65525 49.20496 13.4956 10.42466 4.827211 61.51829 41.73927 6.851302 11.34168 40.38239 5.965518 6.297145 94.58841 8.680289 5.203694 71.14464 52.27371 9.25987 15.86811 48.65144 11.83276 100 4.127989 10.6418 3.562915 65.73215 6.201213 25.96343 2.866988 30.40555 8.981629 23.031 5.035944 43.51841 5.30601 9.467915 7.141152 10.3477 37.88709 15.88595 36.4385 7.07627 53.82726 4.241293 5.439964 12.02099 35.86834 7.127929 6.430685 70.81547 14.77244 32.21898 3.796687 27.0402 7.433663 36.77746 15.27996 10.28124 10.26444 6.697386 5.191386 8.266492 93.92451 2.25321 4.643702 38.42651 32.93392 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 4.164038 6.498423 19.43218 10.91483 19.49527 11.8612 6.876972 7.570978 50.41895 3.722398 57.19243 21.82578 4.984227 33.16122 100 35.16631 10.41009 33.47577 13.43849 10.41009 80.0238 15.70978 9.589906 21.59112 6.37224 36.73695 5.741325 10.53628 21.13565 23.72406 41.41095 7.823344 58.77193 6.435331 13.43849 15.5836 4.605678 3.911672 16.78234 4.984227 8.95899 7.949527 4.921135 7.129337 10.72555 7.634069 8.264984 15.33123 8.138802 7.25552 8.012618 42.25746 6.37224 4.290221 15.70978 4.416404 29.56168 40.11041 6.687697 32.08091 11.04101 26.24606 44.33118 9.968454 4.290221 62.58066 65.41369 13.05994 9.652997 29.66303 6.750789 15.64669 5.362776 11.1041 8.328075 22.90221 21.89274 4.290221 34.66932 17.08396 10.66246 8.012618 8.391168 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 18.20039 5.487524 18.0921 33.97693 29.03864 4.166118 24.20061 45.44751 10.34459 8.944533 53.99374 30.23121 32.33956 42.3026 11.35363 5.484981 18.7178 30.0829 14.33023 35.2802 47.2326 2.180685 15.03491 22.29115 7.980787 18.75973 5.132667 43.95358 67.56748 28.48952 12.85439 61.54842 20.56671 33.69441 3.364486 46.76473 36.13419 29.31034 2.659302 13.47752 60.58787 27.54971 2.990654 37.50065 13.11092 5.172973 32.27036 40.97259 17.98958 32.91883 49.70184 36.38803 25.31226 25.75403 8.724449 48.94872 9.595105 44.27766 25.03053 12.59636 33.72618 2.886812 2.679128 12.56669 2.824507 16.66874 14.68736 35.62467 31.98377 1.412253 18.87502 26.91774 40.502 1.99377 3.052959 38.87612 39.76151 5.392202 9.819306 12.57499 24.05719 68.89643 32.32856 64.81741 14.93212 4.984725 13.50805 8.688313 14.69051 25.5795 35.59009 24.25622 3.387978 6.384706 15.88254 22.52832 45.2574 100 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 0.5770236 0.1572501 0.5277079 0.7656949 0.438961 0.2445131 0.4855745 0.5284572 0.8119943 0.146215 0.6170792 0.9123519 1.911006 0.2988631 0.5070174 0.6915102 0.4211813 0.3949932 0.7864305 0.3272226 0.9559166 0.6955057 0.7061443 0.5949009 0.4623668 0.4301392 0.4933811 0.3090236 0.4230138 0.4584859 0.2096667 53.91656 0.4386173 0.6833696 0.4860209 0.3867242 0.3786358 0.1572501 0.9083651 0.4097561 0.4680704 0.2842671 0.4555131 0.5151852 0.4143832 0.2096667 0.3411972 0.4796999 0.3815329 0.7908154 0.2633699 25.56974 0.2593246 100 0.8742435 0.3684409 0.2620834 59.73327 0.2758773 0.2731185 0.7345452 0.6800825 0.6997482 0.3752503 0.5195541 0.297561 0.8706756 0.5355151 0.5509993 0.47024 0.5478187 0.9189745 1.84133 0.4320548 0.5191067 0.2372545 0.3062238 0.4682973 0.4454556 0.4586326 0.2013904 0.205802 0.6746636 0.5047864 1.646979 d321ac5c-c61b-4cb2-9603-db27e694655a Tyramine M001785 101 C8H11NO 7.676473 35.21838 59.59462 0.9634067 2.784974 0.728627 4.387953 1.497733 43.89494 3.068329 2.477332 1.271049 21.2326 3.55408 20.91035 1.99158 41.03077 36.48002 0.728627 0.9715026 4.055972 1.983485 3.26263 0.8824482 1.65965 100 1.975389 2.12921 42.70505 0.6233808 48.20059 1.837759 3.3193 2.283031 3.189767 52.36497 4.574158 3.910298 43.0136 0.8419689 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 39.21029 47.71991 35.02708 45.07055 36.55962 22.6795 45.57007 18.40123 27.24832 37.76675 30.4262 53.20495 34.3351 11.6438 30.31586 30.01091 55.57885 62.09 56.07462 56.1786 48.36406 21.23215 62.87117 1.175969 60.54043 38.68597 23.85848 29.44043 40.48755 34.74839 45.35829 32.02999 42.23007 88.02097 31.09963 42.42968 46.17396 62.43763 100 0.9431738 3.22445 30.54691 47.77176 24.14456 14.02382 64.7555 68.42339 40.32081 30.1476 66.5071 45.94309 97.78044 68.57054 14.3529 38.40831 43.02394 20.8677 17.83167 29.67004 46.80272 81.60545 37.23769 47.15931 18.86765 2.165444 1.042455 39.51766 2.112521 17.12607 55.76161 48.24456 58.65852 84.92689 1.799476 51.13 54.85279 47.25203 16.83724 22.79915 77.38097 0.931136 1.019598 97.27435 44.57143 29.43072 44.84133 91.03172 63.3845 46.86703 15.71312 29.13732 0.9807767 21.90898 62.38042 34.87563 47.50058 76.23309 34.28554 72.78855 37.28262 24.23852 25.48054 47.17131 35.1405 25.61308 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 6.139305 3.525823 2.453914 6.146787 3.272599 1.985233 2.970836 1.932223 3.129126 0.9323021 4.318734 2.035732 1.879636 10.55226 2.828845 4.782416 5.094228 2.125163 2.3819 3.606407 4.112618 6.653955 7.768322 1.635556 6.288613 6.123109 4.522638 4.851655 1.260211 3.380935 4.88959 4.6739 7.427037 5.637409 9.015121 6.883702 4.859863 87.57957 5.562479 4.365265 9.042114 2.654271 2.254732 3.273341 5.157806 2.390616 4.327349 4.319023 4.566938 8.476795 3.638544 3.228392 5.147326 1.21231 4.829165 4.036492 5.619987 9.401504 3.413877 2.893116 53.93713 4.001158 100 4.024899 3.318187 3.149077 4.943127 1.498481 66.79381 4.84149 6.328897 3.288924 2.455283 2.102313 5.098379 8.588103 5.84346 2.844069 4.676147 10.60393 1.912713 2.490446 3.28591 8.854592 2.350934 8.594388 7.707499 2.57569 8.374454 6.594898 2.638508 6.060848 1.330245 3.905564 3.616898 2.934129 1.097944 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 45.04978 53.85205 81.09196 66.3189 61.3812 27.54198 57.87978 17.52547 23.05231 32.1936 30.96435 47.14226 33.03408 8.065034 24.23778 19.63487 29.38924 94.24577 56.84472 84.23397 38.11106 15.24743 51.4464 58.01665 35.43221 56.42268 51.52473 32.75021 66.32717 28.01585 20.20038 38.82372 97.31454 53.74963 63.23497 67.75005 33.72031 86.1731 10.82724 36.66783 30.41898 21.73767 6.11869 80.47694 49.36316 61.22934 25.85221 61.31303 68.00733 88.33346 53.75142 15.18521 26.31693 54.05341 11.7509 14.40657 21.26942 74.15047 95.98456 11.83552 39.75168 29.63645 9.020611 36.12268 9.944505 12.62539 63.90966 54.51506 88.00909 80.46494 9.646055 73.73156 84.74911 41.19263 22.57288 19.42013 93.97134 100 27.82945 25.95246 24.98862 58.84978 83.23636 41.2825 13.94317 16.5744 34.87611 36.74262 13.97991 67.56814 95.70461 49.72886 80.77718 60.38361 20.22875 44.42193 38.43378 36.94793 12.52747 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 18.08579 6.042102 8.480742 11.0865 69.64622 18.87173 14.83787 22.44167 9.996792 14.81071 41.6343 56.77967 40.83559 17.51291 32.48971 11.47844 23.27609 27.43105 25.45201 17.75659 43.31815 15.9809 16.63306 6.744576 15.93403 45.90874 4.071229 42.91269 100 57.94174 18.60856 52.22709 14.70428 64.42368 4.486598 84.9433 62.9146 38.09668 8.582102 15.8319 65.57736 19.76845 16.15158 11.94466 20.13575 4.149273 47.50575 53.80062 8.613169 39.90583 98.57604 24.86836 55.48909 9.715064 17.64779 23.15323 6.680851 13.62783 12.57862 33.0663 50.34209 8.136697 1.516795 7.660143 6.86296 17.79962 15.33772 18.52565 17.75438 33.09389 3.675766 6.562838 18.94484 44.39167 12.77072 6.177351 24.96273 12.78763 5.466546 14.22831 27.04845 26.61079 17.40937 61.21613 25.56182 18.84004 22.16667 32.30793 26.28129 13.12638 15.64603 78.58088 25.50506 5.433532 7.949612 7.433959 55.22881 47.25291 25.58563 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 0.7979105 1.646033 0.2094891 1.174813 0.2623228 1.481871 1.118829 3.125585 1.52878 0.1686517 5.107449 0.6955229 0.7665508 0.4831471 1.656392 0.1177893 0.2368302 3.739962 0.5202426 1.19268 3.87759 1.885345 3.345869 4.789108 0.1948252 0.4210445 1.149523 0.711633 0.2886557 4.303601 0.2667227 0.8612993 3.873239 0.3952416 1.192613 1.378749 1.996574 9.05591 91.80807 0.3026708 2.642092 4.051196 1.254299 3.505793 0.9415839 3.859093 3.523629 0.843438 2.465968 1.301943 0.8793081 1.45149 0.5895738 0.428479 4.167454 0.588899 2.734254 2.928379 0.7241681 6.727726 5.030942 0.09415186 100 3.628489 75.3007 1.322564 3.577827 4.669649 1.553921 4.630702 56.48493 0.7302294 0.6217536 1.168228 1.31424 0.1342357 0.5901194 4.56848 3.5355 0.2905467 0.2701512 4.129109 4.630597 2.411957 2.450571 1.092916 0.03168353 0.9084483 2.4448 2.000637 1.328427 0.7858754 0.3339867 3.506332 4.30993 0.1867065 0.8351008 3.649738 1.071755 0.8540049 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 6.70331 7.723686 2.016244 19.61734 0.9740486 10.40216 3.463568 49.01303 1.818745 4.193071 1.841714 47.65179 9.505594 30.47126 3.412353 3.938217 23.98977 5.217439 7.842457 35.20808 3.730293 6.599019 5.362187 4.098094 6.864832 8.64039 4.104497 1.934634 9.66099 7.567975 2.694335 9.753652 4.239632 47.44814 13.46381 76.12135 7.394159 9.048784 2.772656 5.721311 36.32953 4.398648 4.880881 13.259 13.23064 3.823095 13.48512 52.6322 57.53407 19.69267 24.81462 2.835249 43.19567 25.85032 8.256195 3.226125 4.473873 3.328967 95.51927 2.978749 100 9.909056 4.430515 6.515361 4.550012 13.51647 64.24136 3.55243 4.906953 5.471645 4.606636 3.168384 8.474915 7.035044 7.449163 4.211903 5.288305 5.202441 16.00045 46.20568 37.71082 2.328282 12.07063 4.14248 5.288003 4.465485 6.722595 1.89623 5.474641 9.684065 2.659882 2.616317 50.03465 4.486384 50.12742 47a605f0-4187-47a8-b0ce-f9e7da1b0076 Ascorbic acid Acid (Hydroxy) M000001 101 L- C6H8O6 InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5+/m0/s1 50-81-7 C00072 Ascorbate 48.52888 39.86915 15.17924 7.792089 8.752575 4.562453 9.087401 32.3912 15.58739 9.230769 23.78338 18.7289 10.68516 20.51622 44.68447 45.19375 11.96557 8.538831 9.930549 6.133134 18.79316 7.10546 28.80948 100 4.113688 5.235602 6.5819 18.76318 13.1284