TagList 7311if diego sanchez Ea27c Amount [g(FW)] (keep empty) 0.0596 0.0634 0.0631 0.0609 0.0626 0.0617 0.0602 0.0601 0.0622 NA 0.0591 0.0627 0.0598 0.0614 0.061 0.0615 0.0626 0.0615 0.06 0.0601 0.0618 0.0607 0.0612 0.0611 0.06 NA NA 0.059 0.0614 0.0623 0.0622 NA 0.063 0.0625 0.0602 0.0629 0.0623 0.0609 0.0626 0.0595 0.062 0.0614 0.0607 0.0627 0.062 0.0623 0.0601 NA 0.0613 0.0603 0.0614 NA 0.0599 0.061 0.0611 0.0603 0.0625 0.0597 0.061 NA 0.0592 0.0628 0.0592 0.0618 0.0599 0.0614 0.0618 NA 0.0609 0.0581 0.0633 0.0636 NA 0.0612 0.0635 0.0607 0.0598 0.0607 0.0606 0.059 NA 0.062 0.0619 NA 0.0609 0.0609 0.0592 0.0618 0.0608 0.0614 0.0608 0.0623 0.0621 0.0625 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 date 8/12/2026 7:49:32 AM Amount ISTD ISOASCORBATE [mg] (keep empty) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 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 BOTTLE (keep empty) 61 94 17 30 37 58 89 95 104 55 103 77 12 102 60 91 100 44 99 76 27 59 68 14 92 56 51 22 41 33 72 3 11 46 7 64 90 43 87 9 65 69 18 74 32 57 8 85 38 42 24 6 16 71 26 63 88 28 70 5 62 13 97 93 45 98 36 4 20 101 96 75 84 31 23 25 78 47 21 39 107 15 48 83 66 67 86 40 29 35 19 73 10 34 Chromatogram-Name 7313if_9 7317if_14 7311if_17 7311if_30 7311if_37 7313if_6 7317if_9 7317if_15 7317if_24 7313if_3 7317if_23 7313if_25 7311if_12 7317if_22 7313if_8 7317if_11 7317if_20 7311if_44 7317if_19 7313if_24 7311if_27 7313if_7 7313if_16 7311if_14 7317if_12 7313if_4 7311if_51 7311if_22 7311if_41 7311if_33 7313if_20 7311if_3 7311if_11 7311if_46 7311if_7 7313if_12 7317if_10 7311if_43 7317if_7 7311if_9 7313if_13 7313if_17 7311if_18 7313if_22 7311if_32 7313if_5 7311if_8 7317if_5 7311if_38 7311if_42 7311if_24 7311if_6 7311if_16 7313if_19 7311if_26 7313if_11 7317if_8 7311if_28 7313if_18 7311if_5 7313if_10 7311if_13 7317if_17 7317if_13 7311if_45 7317if_18 7311if_36 7311if_4 7311if_20 7317if_21 7317if_16 7313if_23 7317if_4 7311if_31 7311if_23 7311if_25 7313if_26 7311if_47 7311if_21 7311if_39 7317if_27 7311if_15 7311if_48 7317if_3 7313if_14 7313if_15 7317if_6 7311if_40 7311if_29 7311if_35 7311if_19 7313if_21 7311if_10 7311if_34 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 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 reihenfolge???? NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA change chemicals 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 CONDITIONS (keep empty) 52 18 61 44 69 64 11 36 66 mm 84 47 55 78 70 5 42 45 60 53 38 76 34 31 24 b mm 80 39 8 65 mm 25 21 1 40 23 51 35 13 22 16 19 77 20 82 79 b 74 33 68 b 43 83 56 58 17 32 4 b 46 37 48 6 63 30 15 b 7 72 54 71 b 62 14 26 29 75 2 27 mm 49 9 mm 28 10 41 57 50 81 73 59 67 3 Cultivation (greenhouse, fiel, phytothron.....) 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 NA greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse NA greenhouse greenhouse greenhouse NA greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse NA greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse NA greenhouse greenhouse greenhouse greenhouse NA greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse NA greenhouse greenhouse NA 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 Experiment 7313 7317 7311 7311 7311 7313 7317 7317 7317 7313 7317 7313 7311 7317 7313 7317 7317 7311 7317 7313 7311 7313 7313 7311 7317 7313 7311 7311 7311 7311 7313 7311 7311 7311 7311 7313 7317 7311 7317 7311 7313 7313 7311 7313 7311 7313 7311 7317 7311 7311 7311 7311 7311 7313 7311 7313 7317 7311 7313 7311 7313 7311 7317 7317 7311 7317 7311 7311 7311 7317 7317 7313 7317 7311 7311 7311 7313 7311 7311 7311 7317 7311 7311 7317 7313 7313 7317 7311 7311 7311 7311 7313 7311 7311 Experimentator (your name) 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 Erban 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 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 Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Erban 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 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 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 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 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 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 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 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 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 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 Organ_Name 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 NA shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot NA shoot shoot shoot NA shoot shoot shoot shoot shoot shoot shoot NA shoot shoot shoot shoot shoot shoot shoot NA shoot shoot shoot shoot NA shoot shoot shoot shoot shoot shoot shoot NA shoot shoot NA shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot RAWNAME 7313if_9 7317if_14 7311if_17 7311if_30 7311if_37 7313if_6 7317if_9 7317if_15 7317if_24 7313if_3 7317if_23 7313if_25 7311if_12 7317if_22 7313if_8 7317if_11 7317if_20 7311if_44 7317if_19 7313if_24 7311if_27 7313if_7 7313if_16 7311if_14 7317if_12 7313if_4 7311if_51 7311if_22 7311if_41 7311if_33 7313if_20 7311if_3 7311if_11 7311if_46 7311if_7 7313if_12 7317if_10 7311if_43 7317if_7 7311if_9 7313if_13 7313if_17 7311if_18 7313if_22 7311if_32 7313if_5 7311if_8 7317if_5 7311if_38 7311if_42 7311if_24 7311if_6 7311if_16 7313if_19 7311if_26 7313if_11 7317if_8 7311if_28 7313if_18 7311if_5 7313if_10 7311if_13 7317if_17 7317if_13 7311if_45 7317if_18 7311if_36 7311if_4 7311if_20 7317if_21 7317if_16 7313if_23 7317if_4 7311if_31 7311if_23 7311if_25 7313if_26 7311if_47 7311if_21 7311if_39 7317if_27 7311if_15 7311if_48 7317if_3 7313if_14 7313if_15 7317if_6 7311if_40 7311if_29 7311if_35 7311if_19 7313if_21 7311if_10 7311if_34 RAWNAME (keep empty) 7313if_9 7317if_14 7311if_17 7311if_30 7311if_37 7313if_6 7317if_9 7317if_15 7317if_24 7313if_3 7317if_23 7313if_25 7311if_12 7317if_22 7313if_8 7317if_11 7317if_20 7311if_44 7317if_19 7313if_24 7311if_27 7313if_7 7313if_16 7311if_14 7317if_12 7313if_4 7311if_51 7311if_22 7311if_41 7311if_33 7313if_20 7311if_3 7311if_11 7311if_46 7311if_7 7313if_12 7317if_10 7311if_43 7317if_7 7311if_9 7313if_13 7313if_17 7311if_18 7313if_22 7311if_32 7313if_5 7311if_8 7317if_5 7311if_38 7311if_42 7311if_24 7311if_6 7311if_16 7313if_19 7311if_26 7313if_11 7317if_8 7311if_28 7313if_18 7311if_5 7313if_10 7311if_13 7317if_17 7317if_13 7311if_45 7317if_18 7311if_36 7311if_4 7311if_20 7317if_21 7317if_16 7313if_23 7317if_4 7311if_31 7311if_23 7311if_25 7313if_26 7311if_47 7311if_21 7311if_39 7317if_27 7311if_15 7311if_48 7317if_3 7313if_14 7313if_15 7317if_6 7311if_40 7311if_29 7311if_35 7311if_19 7313if_21 7311if_10 7311if_34 Remark (to treatment, short description) Ctrol Ctrol Ctrol Salt stress Salt stress Ctrol Salt stress Salt stress Ctrol NA Salt stress Salt stress Salt stress Ctrol Salt stress Ctrol Ctrol Salt stress Salt stress Ctrol Ctrol Ctrol Salt stress Salt stress Salt stress NA NA Salt stress Ctrol Salt stress Ctrol NA Ctrol Salt stress Ctrol Ctrol Salt stress Ctrol Salt stress Ctrol Salt stress Ctrol Salt stress Ctrol Salt stress Salt stress Salt stress NA Ctrol Salt stress Salt stress NA Salt stress Salt stress Salt stress Salt stress Ctrol Salt stress Ctrol NA Salt stress Ctrol Salt stress Ctrol Ctrol Ctrol Ctrol NA Salt stress Salt stress Ctrol Salt stress NA Ctrol Ctrol Ctrol Ctrol Ctrol Ctrol Ctrol NA Ctrol Salt stress NA Ctrol Salt stress Ctrol Salt stress Ctrol Salt stress Ctrol Salt stress Salt stress Ctrol ReplicaGroupId Ctrol Filicaulis Ctrol Lj_MG20 Ctrol Corniculatus Salt Lj_Gifu Salt Corniculatus Ctrol Corniculatus Salt Uliginosus Salt Glaber Ctrol Corniculatus multi mix Salt Burtii Salt Lj_Gifu Salt Filicaulis Ctrol Burtii Salt Corniculatus Ctrol Uliginosus Ctrol Lj_Gifu Salt Lj_Gifu Salt Filicaulis Ctrol Filicaulis Ctrol Lj_Gifu Ctrol Burtii Salt Glaber Salt Glaber Salt Lj_MG20 blank multi mix Salt Burtii Ctrol Lj_Gifu Salt Uliginosus Ctrol Corniculatus multi mix Ctrol Glaber Salt Lj_MG20 Ctrol Uliginosus Ctrol Lj_Gifu Salt Lj_MG20 Ctrol Filicaulis Salt Glaber Ctrol Lj_MG20 Salt Lj_MG20 Ctrol Lj_MG20 Salt Lj_MG20 Ctrol Burtii Salt Lj_MG20 Salt Burtii Salt Burtii blank Ctrol Burtii Salt Glaber Salt Corniculatus blank Salt Lj_Gifu Salt Burtii Salt Filicaulis Salt Filicaulis Ctrol Lj_MG20 Salt Glaber Ctrol Uliginosus blank Salt Lj_Gifu Ctrol Lj_Gifu Salt Lj_Gifu Ctrol Uliginosus Ctrol Corniculatus Ctrol Glaber Ctrol Lj_MG20 blank Salt Uliginosus Salt Corniculatus Ctrol Filicaulis Salt Corniculatus blank Ctrol Corniculatus Ctrol Lj_MG20 Ctrol Glaber Ctrol Glaber Ctrol Burtii Ctrol Uliginosus Ctrol Glaber multi mix Ctrol Filicaulis Salt Uliginosus multi mix Ctrol Glaber Salt Uliginosus Ctrol Lj_Gifu Salt Filicaulis Ctrol Filicaulis Salt Burtii Ctrol Burtii Salt Filicaulis Salt Corniculatus Ctrol Uliginosus 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 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 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 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 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos ende 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 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 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 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 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 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 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 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 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 2 von 3 V5-10-inline endlos ende 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 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 SAMPTEXT Ctrol Filicaulis Ctrol Lj_MG20 Ctrol Corniculatus Salt Lj_Gifu Salt Corniculatus Ctrol Corniculatus Salt Uliginosus Salt Glaber Ctrol Corniculatus multi mix Salt Burtii Salt Lj_Gifu Salt Filicaulis Ctrol Burtii Salt Corniculatus Ctrol Uliginosus Ctrol Lj_Gifu Salt Lj_Gifu Salt Filicaulis Ctrol Filicaulis Ctrol Lj_Gifu Ctrol Burtii Salt Glaber Salt Glaber Salt Lj_MG20 blank multi mix Salt Burtii Ctrol Lj_Gifu Salt Uliginosus Ctrol Corniculatus multi mix Ctrol Glaber Salt Lj_MG20 Ctrol Uliginosus Ctrol Lj_Gifu Salt Lj_MG20 Ctrol Filicaulis Salt Glaber Ctrol Lj_MG20 Salt Lj_MG20 Ctrol Lj_MG20 Salt Lj_MG20 Ctrol Burtii Salt Lj_MG20 Salt Burtii Salt Burtii blank Ctrol Burtii Salt Glaber Salt Corniculatus blank Salt Lj_Gifu Salt Burtii Salt Filicaulis Salt Filicaulis Ctrol Lj_MG20 Salt Glaber Ctrol Uliginosus blank Salt Lj_Gifu Ctrol Lj_Gifu Salt Lj_Gifu Ctrol Uliginosus Ctrol Corniculatus Ctrol Glaber Ctrol Lj_MG20 blank Salt Uliginosus Salt Corniculatus Ctrol Filicaulis Salt Corniculatus blank Ctrol Corniculatus Ctrol Lj_MG20 Ctrol Glaber Ctrol Glaber Ctrol Burtii Ctrol Uliginosus Ctrol Glaber multi mix Ctrol Filicaulis Salt Uliginosus multi mix Ctrol Glaber Salt Uliginosus Ctrol Lj_Gifu Salt Filicaulis Ctrol Filicaulis Salt Burtii Ctrol Burtii Salt Filicaulis Salt Corniculatus Ctrol Uliginosus SAMPTEXT (short differentiation to other samples) Ctrol Filicaulis_4 Ctrol Lj_MG20_6 Ctrol Corniculatus_1 Salt Lj_Gifu_2 Salt Corniculatus_3 Ctrol Corniculatus_4 Salt Uliginosus_5 Salt Glaber_6 Ctrol Corniculatus_6 multi mix Salt Burtii_6 Salt Lj_Gifu_5 Salt Filicaulis_1 Ctrol Burtii_6 Salt Corniculatus_4 Ctrol Uliginosus_5 Ctrol Lj_Gifu_6 Salt Lj_Gifu_3 Salt Filicaulis_6 Ctrol Filicaulis_5 Ctrol Lj_Gifu_2 Ctrol Burtii_4 Salt Glaber_4 Salt Glaber_1 Salt Lj_MG20_6 blank multi mix Salt Burtii_2 Ctrol Lj_Gifu_3 Salt Uliginosus_2 Ctrol Corniculatus_5 multi mix Ctrol Glaber_1 Salt Lj_MG20_3 Ctrol Uliginosus_1 Ctrol Lj_Gifu_4 Salt Lj_MG20_5 Ctrol Filicaulis_3 Salt Glaber_5 Ctrol Lj_MG20_1 Salt Lj_MG20_4 Ctrol Lj_MG20_4 Salt Lj_MG20_1 Ctrol Burtii_5 Salt Lj_MG20_2 Salt Burtii_4 Salt Burtii_1 blank Ctrol Burtii_2 Salt Glaber_3 Salt Corniculatus_2 blank Salt Lj_Gifu_1 Salt Burtii_5 Salt Filicaulis_2 Salt Filicaulis_4 Ctrol Lj_MG20_5 Salt Glaber_2 Ctrol Uliginosus_4 blank Salt Lj_Gifu_4 Ctrol Lj_Gifu_1 Salt Lj_Gifu_6 Ctrol Uliginosus_6 Ctrol Corniculatus_3 Ctrol Glaber_6 Ctrol Lj_MG20_3 blank Salt Uliginosus_1 Salt Corniculatus_6 Ctrol Filicaulis_6 Salt Corniculatus_5 blank Ctrol Corniculatus_2 Ctrol Lj_MG20_2 Ctrol Glaber_2 Ctrol Glaber_5 Ctrol Burtii_3 Ctrol Uliginosus_2 Ctrol Glaber_3 multi mix Ctrol Filicaulis_1 Salt Uliginosus_3 multi mix Ctrol Glaber_4 Salt Uliginosus_4 Ctrol Lj_Gifu_5 Salt Filicaulis_3 Ctrol Filicaulis_2 Salt Burtii_3 Ctrol Burtii_1 Salt Filicaulis_5 Salt Corniculatus_1 Ctrol Uliginosus_3 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 Species_Name (ara,potatoe,yeast....) Lotus Filicaulis Lotus japonicus MG25 Lotus Corniculatus Lotus japonicus Gifu Lotus Burtii Lotus Corniculatus Lotus Uliginosus Lotus Glaber Lotus Corniculatus NA Lotus Burtii Lotus japonicus Gifu Lotus Filicaulis Lotus Burtii Lotus Corniculatus Lotus Uliginosus Lotus japonicus Gifu Lotus japonicus Gifu Lotus Filicaulis Lotus Filicaulis Lotus japonicus Gifu Lotus Burtii Lotus Glaber Lotus Glaber Lotus japonicus MG31 NA NA Lotus Burtii Lotus japonicus Gifu Lotus Corniculatus Lotus Corniculatus NA Lotus Glaber Lotus japonicus MG28 Lotus Uliginosus Lotus japonicus Gifu Lotus japonicus MG30 Lotus Filicaulis Lotus Glaber Lotus japonicus MG20 Lotus japonicus MG29 Lotus japonicus MG23 Lotus japonicus MG26 Lotus Burtii Lotus japonicus MG27 Lotus Burtii Lotus Burtii NA Lotus japonicus MG22 Lotus Glaber Lotus Corniculatus NA Lotus japonicus Gifu Lotus Burtii Lotus Filicaulis Lotus Filicaulis Lotus japonicus MG24 Lotus Glaber Lotus Uliginosus NA Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus Uliginosus Lotus Corniculatus Lotus Glaber Lotus Uliginosus NA Lotus Uliginosus Lotus Corniculatus Lotus Filicaulis Lotus Corniculatus NA Lotus Corniculatus Lotus japonicus MG21 Lotus Glaber Lotus Glaber Lotus Burtii Lotus Uliginosus Lotus Glaber NA Lotus Filicaulis Lotus Uliginosus NA Lotus Glaber Lotus Uliginosus Lotus japonicus Gifu Lotus Filicaulis Lotus Filicaulis Lotus Uliginosus Lotus Burtii Lotus Filicaulis Lotus Corniculatus Lotus Burtii Substrate (hydroponic, 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 NA soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil NA soil soil soil NA soil soil soil soil soil soil soil NA soil soil soil soil soil soil soil NA soil soil soil soil NA soil soil soil soil soil soil soil NA soil soil NA soil soil soil soil soil soil soil soil soil soil Tray-No 9 14 17 30 37 6 9 15 24 3 23 25 12 22 8 11 20 44 19 24 27 7 16 14 12 4 51 22 41 33 20 3 11 46 7 12 10 43 7 9 13 17 18 22 32 5 8 5 38 42 24 6 16 19 26 11 8 28 18 5 10 13 17 13 45 18 36 4 20 21 16 23 4 31 23 25 26 47 21 39 27 15 48 3 14 15 6 40 29 35 19 21 10 34 Treatment (light, fertilzer...) 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 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 BD+N2 BD+N2 BD+N2 NA BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 NA BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 NA BD+N2 BD+N2 BD+N2 BD+N2 NA BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 NA BD+N2 BD+N2 NA BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 Vial-ID 52 18 61 44 69 64 11 36 66 mm 84 47 55 78 70 5 42 45 60 53 38 76 34 31 24 b mm 80 39 8 65 mm 25 21 1 40 23 51 35 13 22 16 19 77 20 82 79 b 74 33 68 b 43 83 56 58 17 32 4 b 46 37 48 6 63 30 15 b 7 72 54 71 b 62 14 26 29 75 2 27 mm 49 9 mm 28 10 41 57 50 81 73 59 67 3 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 44.18683 7.367887 9.454175 7.450561 2.292363 100 23.59128 14.19608 14.72021 88.62986 2.616356 43.46988 20.70064 13.21986 35.74749 20.69215 13.58631 11.40481 11.97411 35.29544 36.87193 26.83461 47.89504 44.6328 8.943656 59.41286 4.59405 35.92545 2.865254 3.194201 46.48751 16.20682 19.0557 5.015268 10.78186 30.72881 4.852841 4.502963 9.674252 18.87172 80.20043 51.80589 11.96447 15.58135 11.2486 97.59101 25.28011 9.388706 9.51272 6.459316 10.77149 15.68801 22.75356 34.16882 27.87288 89.13203 13.33184 9.485789 19.38757 19.67158 22.20348 57.75064 5.616988 13.87647 2.836939 11.96665 11.74798 12.73475 20.28574 8.400393 18.64569 16.99168 7.554418 13.80926 12.06254 13.696 9.886766 8.318525 4.995479 6.056556 4.32552 33.22021 9.950771 40.35537 55.55772 21.44592 11.11303 8.551471 5.087863 3.403254 7.757142 45.0174 32.45394 6.904078 ee68d890-72e6-4ba1-9ad2-038c19d48620 Catechin Flavonoid M000832 101 (+)- C15H14O6 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1 154-23-4 ChEBI:433829 C14079 39.92061 8.088005 100 45.14702 53.52377 2.088677 2.01539 27.60334 31.24696 7.85143 15.92615 38.89396 13.9454 2.381825 11.18708 6.328039 15.71317 5.606449 23.6934 18.65079 11.794 21.08306 19.46768 19.57727 34.50839 2.418468 8.722618 13.79436 17.32554 3.700989 23.59969 18.19498 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 5.901473 5.414365 41.95599 9.156646 3.535912 8.504006 25.76112 22.55075 100 8.613486 12.60436 9.788628 7.458563 56.22553 12.01446 7.095777 14.94835 14.78246 9.29819 7.346279 4.696133 22.13115 13.60606 10.86438 3.20442 13.34895 8.263889 4.917127 4.861878 5.433742 6.261756 4.751381 7.658229 27.16423 17.4876 9.469991 5.31078 14.23425 81.00572 15.86951 8.097069 5.19337 5.19337 4.530387 41.04364 16.36131 47.63162 6.40884 25.52248 5.953313 4.449492 4.309392 3.59116 4.751381 5.627112 9.644027 5.835641 17.6815 3.977901 5.326187 27.28337 6.175833 8.187116 8.60807 3.922652 10.50012 6.363912 13.09314 9.630756 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 6.395615 5.344906 6.533552 2.695295 4.888077 4.324499 7.785 5.353302 87.37575 0.3393343 3.820222 8.067549 5.932976 3.106441 0.2181246 0.4024636 4.202832 7.621012 9.031283 3.471905 5.481955 4.271626 3.380539 11.16562 76.26498 7.951789 2.969392 4.842713 3.380539 43.82869 2.878026 10.98682 5.976525 11.58309 4.522613 2.740978 3.471905 8.780238 3.746003 9.954109 10.78884 2.5137 3.289173 4.47693 5.984468 6.1672 2.600781 7.160531 11.42781 3.651897 3.517588 2.558246 4.395605 7.957981 5.871237 1.565859 2.558246 2.432567 4.05797 4.522613 9.091227 0.9058779 4.111466 2.22953 3.883052 3.152124 2.786661 4.522613 62.81821 6.816201 5.630006 100 4.64837 5.298152 5.615903 9.093562 7.126542 0.7802365 2.786661 8.921881 3.791686 2.753599 a88519cb-a562-4c9c-b925-0a6b1701f841 Gluconic acid lactone Acid (Hexonic, lactone) M000638 101 D- C6H10O6 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 90-80-2 ChEBI:16217 C00198 3.133202 2.012966 1.059989 1.96862 1.691593 2.606225 0.8558432 2.282016 2.216705 90.79494 0.4544762 1.939245 3.481763 1.78555 1.02695 0.9650793 1.00147 1.032548 6.115964 4.292222 1.274686 1.847513 1.126063 2.287197 2.541886 64.09572 3.148155 1.370316 0.6685215 0.8053668 49.38545 0.7772357 4.994011 0.6898142 1.245777 3.529004 2.313373 1.176869 0.8022661 4.886267 1.820706 3.424926 0.5010806 4.078763 0.5531279 0.4078171 1.529333 2.536402 1.013665 2.564754 3.029404 6.469819 4.006504 1.573807 2.229895 0.9248589 0.5349844 1.565023 0.8488083 0.7960671 0.7287895 0.4966297 2.257992 0.8616406 1.449576 5.5904 0.8974172 1.881378 1.994082 1.678518 0.8634633 0.4654041 0.5805987 1.850751 71.77734 3.06401 1.057322 100 2.150311 0.7354871 1.016158 3.857053 2.851472 0.5254716 0.5312951 5.057087 1.674659 0.9666313 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 38.22065 57.0176 50.71965 50.3349 43.2523 66.35496 74.28539 72.09015 81.67431 15.85075 62.14055 81.06114 66.39767 41.22192 39.30121 19.92512 31.99601 64.3363 94.92578 83.79241 60.21505 28.4844 66.83521 64.76624 73.45276 10.27483 11.37582 88.3468 46.97708 45.32373 25.43773 8.318073 40.82643 63.58781 36.86915 45.3918 62.28161 36.0806 38.5732 44.95305 100 39.0836 56.2677 17.65886 48.39211 92.15691 61.89005 6.316235 25.92004 59.02802 43.80166 6.380826 58.30819 90.06361 71.08906 54.1032 52.34929 45.43112 29.45254 3.463572 51.42257 57.65628 64.47408 28.48697 32.58638 18.1149 38.39233 6.295023 55.24544 59.64359 97.71909 22.77875 3.684879 60.57991 48.5035 37.33201 35.98475 25.84993 15.15996 53.18103 11.73079 76.17551 61.69825 16.37475 65.95837 41.92198 49.07842 67.27213 48.05298 42.64137 18.35155 97.82772 51.49779 34.61578 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 6.90743 4.520215 3.867377 4.347015 4.065839 7.563144 3.209625 7.685631 6.320333 83.55561 6.289499 8.809333 3.29164 9.028687 1.486405 4.982245 6.836052 5.791069 10.31971 9.113692 9.20463 4.525497 7.475327 12.84153 9.702265 0.04327712 39.33553 15.30105 4.596703 1.372417 4.042044 47.24727 4.673428 13.83277 2.719337 5.399017 10.09148 4.22305 7.110542 4.648148 17.16259 9.539886 7.574636 2.668416 8.393305 14.38914 4.188075 0.02616756 6.457102 8.517148 1.332362 3.989365 9.654802 10.04172 8.649096 5.149018 4.566181 1.638856 0.03254171 5.408369 6.979007 5.459211 1.735121 3.003139 3.897187 7.382617 1.474604 3.839938 16.91708 4.095295 0.02482563 3.230663 5.19578 4.275765 4.874421 4.476022 1.277966 5.759636 39.70432 7.421692 3.456766 100 7.768001 1.311484 6.087277 5.079303 5.238323 7.155161 2.546491 7.858382 4.186595 2.624182 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 37.15319 25.92828 25.42192 88.46851 94.7031 45.05064 93.25442 53.56594 50.28202 5.623065 63.56223 88.85121 66.97988 41.28194 90.39554 4.267165 62.67257 88.46851 57.96287 63.53831 74.98889 31.53503 61.80174 52.7839 57.31466 5.691156 56.51509 57.11875 80.27343 18.71383 3.750338 33.17442 67.29459 2.771276 82.03526 85.22913 22.81197 68.63921 25.99188 54.34697 31.87131 66.60443 18.33061 67.00848 57.03429 54.09671 36.66239 67.71769 90.84531 96.37518 54.46177 54.80177 55.36362 34.32765 84.9308 2.946608 96.21207 73.92718 80.02844 3.662806 11.77624 15.21773 32.58167 100 88.6336 60.87762 91.2743 30.3783 26.276 39.93187 25.53962 28.83951 1.55426 32.42731 2.424003 39.50048 94.22138 5.225118 41.76535 79.18332 64.82363 65.5713 39.24356 67.19296 20.98778 53.26213 65.71809 2.844767 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 15.52333 42.05072 26.08322 33.84474 25.29548 29.34034 39.08436 32.33023 34.36675 18.60446 35.44607 13.57882 11.44277 20.01454 19.87984 23.91725 27.00249 28.43787 24.47019 28.87895 6.486009 33.02546 27.779 74.48972 19.21468 22.40001 27.39595 17.06498 13.18199 70.1958 18.56912 28.3927 69.94119 12.26338 22.21076 34.6674 100 41.66435 56.5897 4.508584 64.68132 20.3182 11.9922 7.123578 22.35366 28.73347 25.96949 22.67418 22.55114 20.96919 44.19273 19.57983 24.35095 24.96293 27.21082 28.0779 19.98712 14.96707 7.607594 41.91832 34.49983 47.81404 32.58268 22.71218 34.78834 37.14008 13.54017 15.29502 7.426345 13.21583 23.5774 20.22494 35.25874 16.72194 27.73766 23.79631 22.14238 14.60703 11.93441 4.397345 26.82936 38.11829 25.03571 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 8.796904 11.13806 5.755051 2.029818 3.571091 10.52592 2.435737 7.033577 9.540582 100 7.842318 2.207312 4.002831 5.391102 3.426409 4.749671 3.276724 2.311141 6.564027 11.8845 4.833819 4.903824 4.760483 6.974727 16.20703 49.6233 11.4853 4.140733 1.016286 3.973592 42.87723 7.060784 22.7965 3.297197 5.379069 21.17391 7.888338 6.492905 9.117455 24.93653 12.75692 17.82681 3.120736 23.85901 9.449207 9.73389 4.636858 6.233059 2.675362 1.782429 10.44074 7.438512 7.411527 12.58584 6.877136 3.744507 1.399637 5.07094 2.496627 3.454672 4.686524 3.885846 12.05827 2.345075 2.386607 13.81975 4.098495 5.571733 10.01359 7.118179 7.517092 2.877617 1.805783 7.942969 39.73137 10.0123 1.384048 72.16326 10.68738 1.394068 4.05523 4.638661 8.670669 9.651351 3.640739 5.684769 3.134572 4.967565 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 54.8485 59.59367 30.34108 43.45514 29.53512 86.79327 68.39548 75.79792 91.15756 66.07936 42.82003 100 38.93494 82.27721 47.29323 65.04073 86.37782 59.89546 89.45454 83.69859 70.2372 39.39365 68.38964 61.86291 67.14523 40.69827 52.4157 70.72546 41.10242 26.24871 72.93388 37.43008 36.97813 56.56075 23.14081 54.21498 46.82009 41.17371 52.30404 41.20599 90.8897 83.14129 42.77065 48.0615 57.5598 80.00611 40.0683 29.06902 51.83588 57.22974 39.35263 19.84055 45.12377 64.27165 67.81023 87.02317 65.05951 47.41249 40.10438 20.45685 41.69634 66.1182 54.84782 52.59562 38.83327 64.46841 57.3412 19.16243 37.56457 73.4548 90.58199 56.69404 30.51005 55.30186 44.60784 42.41554 49.43337 62.2855 21.89044 48.001 48.05012 55.28458 57.97393 88.24174 74.14169 38.13398 59.77568 52.22466 37.5767 37.61233 30.80032 93.64552 50.69017 33.38483 aa3e2af0-ab7a-4a1e-a391-199c049d7162 Butyric acid, 4-hydroxy- Acid (Hydroxy) M000428 101 DL- C4H8O3 InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7) 591-81-1 ChEBI:30830 C00989 34.67033 2.757758 30.6624 34.89246 11.55477 55.16046 78.75542 45.00388 32.43277 67.21405 42.4987 27.76897 10.3901 82.73299 18.01688 78.20124 50.82517 79.43772 59.81031 82.8543 71.3561 28.55698 57.64227 68.94577 87.43926 60.33101 22.88677 100 55.35585 19.43137 67.27923 99.12151 67.61931 12.5852 69.27446 11.26698 70.88718 52.83335 22.38413 25.28146 24.87686 9.501667 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 2.030042 5.969771 80.86999 26.34147 25.41523 100 0.7703755 5.586589 95.43668 1.179517 6.347952 16.1044 0.6409339 3.250799 40.70809 0.9466264 16.58252 21.15099 1.107025 2.448654 12.34681 2.290827 4.849545 7.341983 42.96677 0.8695527 7.407271 10.38765 0.4457456 23.53891 0.8207268 2.747197 24.17508 0.481816 16.19052 17.40216 1.450557 2.583644 6.644017 38.72575 7.04577 17.57479 1.5402 21.55236 8.38319 5.194216 1.987928 4.124885 20.73199 14.02198 9.47315 0.8871948 0.8811614 8.584748 2.273158 0.5309961 17.47747 13.22042 20.68367 1.809043 38.06098 1.390304 7.332223 0.5682852 31.09662 3.111567 30.86936 63.36002 7.48895 4.762894 2.272638 2.385831 0.3714334 4.568577 1.031094 2.287404 0.8326949 1.218541 3.248614 0.5282721 6.921155 1.059548 1.719583 4.616895 1.693116 1.049374 53.29511 0.6553137 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 12.8569 18.58579 24.49793 28.48016 17.55525 24.16105 42.0447 36.97153 27.76822 27.07908 12.70034 41.65131 36.10633 19.80822 9.383332 12.8526 23.82459 28.39961 33.17284 29.4062 29.33721 12.71959 25.3297 23.33705 41.30646 12.47117 44.21062 27.31941 24.33553 13.32703 8.577401 12.56359 37.51291 16.71344 39.76551 63.97514 11.94075 15.18186 20.31548 100 13.33165 47.08767 7.325076 23.2433 27.51063 15.52735 5.196813 35.27064 21.42438 16.91398 59.16522 40.82427 25.17291 23.6225 12.73823 18.0048 28.03189 35.44835 71.09303 15.82368 6.257028 8.061974 14.85084 26.29043 27.10958 38.90101 9.109622 20.61675 11.21738 20.33767 7.063251 3.955004 7.846225 11.91134 5.839962 22.93773 23.6466 15.69623 28.17258 13.9398 36.44864 52.69265 16.55471 4.835321 5.798844 69.21889 21.51888 13.5652 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 44.55904 27.11164 19.6115 27.15787 38.99779 25.17897 17.31158 38.17635 44.79097 30.86539 37.1278 100 18.21481 70.36691 41.55138 19.60084 44.80182 44.10479 72.35508 60.83432 37.01677 20.55807 99.55394 21.56359 29.68379 28.21365 77.77809 33.53703 27.4586 27.27341 83.39768 19.79109 17.75502 41.16371 24.85317 26.50246 19.33882 49.76677 10.51155 13.37909 44.49807 44.60754 23.94697 44.21138 68.96712 23.27744 26.30538 4.717778 34.23549 45.68031 25.86604 10.75545 66.2881 45.96959 35.28847 70.88626 15.07119 29.25022 30.91166 5.162442 45.78339 45.47268 30.53699 45.77401 41.91854 36.07821 67.05109 12.57999 22.51014 43.23746 46.57354 71.57074 12.36536 34.65032 27.8182 34.98494 45.73134 46.30971 15.64336 29.00508 42.84402 21.45108 57.09273 24.5259 36.68747 29.38796 22.9395 73.05388 35.70972 57.45523 33.73947 60.90995 29.20269 47.20753 0c50d8ec-0db0-4f24-8efc-2919e1f0d9bf Azelaic acid Acid (Dicarboxylic) M000857 101 no C9H16O4 InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) 123-99-9 ChEBI:48131 C08261 1.277328 0.7332557 0.7765111 4.300385 0.6071398 2.782368 7.957857 1.020338 0.9982786 99.66376 5.179494 1.432575 0.5387324 2.645164 1.165034 0.5206651 2.005403 6.399616 0.5074551 5.193597 1.595352 0.925456 61.02566 1.112348 0.7477871 0.3021851 0.9647814 58.94388 0.7627004 0.9313412 0.4006526 0.415134 2.257938 2.736851 0.8009604 2.672757 0.3365854 2.872806 6.134916 6.205399 0.4415844 0.4792632 0.6675772 0.4273583 2.135155 2.283973 0.7294134 1.747228 0.7987194 0.4696215 0.6408898 0.4837099 0.8251752 2.043604 0.6686471 1.13946 0.448343 1.533897 1.74383 0.5495314 1.639838 0.2131962 0.6448535 0.7071291 56.24204 1.188627 100 3.321322 0.433173 0.5475209 5.996636 0.8954219 0.8881158 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 8.092542 7.111628 54.30199 43.96561 6.621171 60.27016 20.09639 49.47882 12.47622 13.93965 100 41.30487 40.28834 8.828227 43.40545 17.72438 7.47947 60.44082 8.092542 9.809141 9.19607 59.54625 74.64896 74.35766 34.96885 52.41304 70.36117 17.43107 76.16383 9.19607 12.10838 10.2996 7.234241 12.46828 8.828227 29.32417 69.76752 57.49609 73.55221 50.90627 10.54483 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 4.559349 9.701879 16.56272 7.673441 12.64309 27.05304 4.105999 3.583088 23.32695 69.70576 5.07779 9.724796 1.859551 7.518536 15.07127 6.755114 8.643863 7.276174 2.427754 6.804869 11.67655 6.085111 4.422998 2.777419 6.177957 54.7432 2.842658 13.05073 5.025798 17.31344 45.55424 4.750813 8.223025 1.681402 14.04727 5.723065 3.357446 2.178363 4.502275 7.294085 10.60222 6.245322 4.719241 10.50217 2.192454 1.635657 6.884126 4.579921 14.62384 6.114748 3.906156 2.847359 2.708544 7.734823 4.727116 7.388206 6.43842 8.978479 6.671713 5.128858 22.36335 2.931478 12.00967 3.304668 14.82825 2.751636 15.25291 30.03503 9.323251 6.702782 6.096989 7.916291 3.770912 6.928044 52.95118 1.866687 5.441889 100 9.297045 3.899825 7.482735 4.40074 2.765452 5.262672 2.724005 5.130222 13.1164 8.845695 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 8.719609 5.318862 1.854593 4.208982 1.865779 6.771136 4.492025 13.66388 1.668158 4.036019 60.41186 2.697932 56.91012 19.11879 3.893855 1.306922 2.74765 1.385609 73.15212 8.233826 6.637895 8.257751 9.292467 26.56265 62.33028 3.821961 83.6187 2.976578 1.393301 1.016261 2.619016 5.15546 24.20924 0.6741887 6.796308 30.60329 4.371999 14.91955 5.714409 100 6.588259 18.01221 5.620968 34.03105 98.26351 56.47751 0.3806189 9.203038 5.836951 2.592953 4.462677 85.4408 47.37501 88.48966 6.847229 9.44358 4.090801 4.112251 8.368504 4.858669 0.7801604 0.5080007 2.264015 5.92973 7.288141 2.556789 26.86647 4.298069 1.531395 5.305698 5.334591 3.131526 7.16379 0.9172763 3.577681 4.894422 9.788195 0.5602536 3.697429 15.51477 5.100436 5.944343 29.24023 4.997181 44.32154 3.8823 49.14702 4.499275 3.029791 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 16.1945 12.97472 48.63508 19.68222 72.17166 99.47858 20.88541 31.94787 95.54817 64.47862 23.29012 28.72482 16.56682 14.30096 84.3295 6.529644 17.9965 29.05118 34.29522 23.51465 22.30992 9.882018 30.82662 22.87223 29.28378 61.06917 34.49829 13.22046 7.391088 36.7676 63.24034 21.01889 36.95639 2.663153 19.52727 35.0781 10.85422 24.86617 9.871042 54.56683 14.12113 24.87391 6.14217 32.57654 43.27636 19.68021 1.985262 11.95194 24.20494 95.90829 14.98746 36.81666 28.33375 35.17115 15.53739 20.36752 4.425774 15.38976 19.23981 24.01743 5.396551 45.66728 12.39149 13.58328 8.522257 100 23.94075 89.95055 72.91597 11.06529 19.30301 16.37148 8.136783 2.282961 20.50733 22.59177 16.66266 28.39923 80.14462 31.60507 7.26234 15.0317 26.18198 10.53437 17.51184 5.574761 38.05806 96.96204 3.628672 26b3632d-e93f-4655-90b0-3c17855294ba Fumaric acid Acid (Dicarboxylic) M000067 101 E- C4H4O4 InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ 110-17-8 ChEBI:18012 C00122 fumarate 14.81377 30.99415 61.91834 20.17659 40.7961 58.28337 3.621134 8.849301 53.04542 15.09461 7.91859 14.52248 3.20698 20.32554 46.03925 16.46305 20.33784 11.19771 7.305837 20.69687 23.86017 14.40618 7.495522 5.716039 11.34671 13.09625 7.468096 43.76075 6.734587 33.8966 12.83578 13.78721 19.77436 8.350018 38.51239 15.76729 12.9425 7.836707 18.79749 14.36849 22.89919 11.09272 12.60105 24.99358 6.071695 3.145686 15.82256 9.410545 46.66245 13.48121 22.44139 6.487065 7.07601 24.14436 11.22098 22.07376 15.45463 18.75558 16.72168 11.08913 84.77655 9.993367 29.65689 3.772019 34.86765 17.84796 53.81927 100 29.85003 20.10002 17.64835 16.26815 13.96024 15.9456 15.19509 11.95066 5.30785 12.71954 21.76212 5.525136 19.17299 5.787015 12.16956 7.55853 8.804466 7.782159 30.46426 18.25525 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 7.13339 15.0631 28.95096 55.47892 32.15895 28.48454 13.78607 36.33878 41.13523 19.64856 29.08838 100 30.68876 13.09521 22.86704 2.488225 22.83723 75.36134 27.44622 19.42376 46.25458 17.41843 35.18107 38.26436 30.05777 12.39746 37.18327 34.83487 10.21296 12.68392 9.937703 29.32843 27.8713 5.807002 24.09784 24.08492 5.630934 13.58039 15.28118 57.2299 9.676876 22.84677 8.144932 14.27029 43.2623 23.03242 1.05465 11.38639 35.59481 28.48913 49.08029 48.47475 23.9981 22.34842 12.88526 20.89739 3.445165 0.8868648 43.105 49.24438 71.6844 3.117514 11.07846 6.717703 8.934459 1.078619 30.27295 31.74178 24.08045 9.514955 0.8509108 33.09805 14.25894 15.06556 19.09089 11.4197 1.952024 27.64341 14.40083 20.72714 15.24632 19.79715 45.01932 13.10519 27.3052 24.79363 10.55298 9.937714 12.07928 44.20826 29.60277 3.470189 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 70.67996 65.61991 49.35599 50.68862 23.51202 71.24303 27.80866 56.7823 84.79832 53.31382 39.79496 13.3995 36.52437 26.14639 84.39333 88.71101 37.44744 25.12717 76.13458 92.50603 30.66066 42.31442 34.74461 22.25503 40.8763 73.42615 21.30177 43.12429 35.91227 61.28363 34.26675 49.79014 100 28.22039 50.93055 39.477 40.02795 21.48239 74.32194 23.33942 23.27168 28.89847 21.50037 31.08276 47.12713 16.86955 35.69383 24.97948 32.02685 25.41681 56.09832 20.86482 52.52337 47.99082 80.93455 52.06927 66.25525 37.12834 42.67456 70.50703 21.00592 26.28136 93.34172 23.4683 59.57542 67.08947 67.56093 58.433 29.73811 36.75901 76.7055 23.81096 69.38319 34.00422 53.43636 82.73128 17.08075 54.89811 23.4014 46.0035 19.26999 17.21225 22.36705 29.69273 72.5246 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 14.60504 4.317929 0.8014821 13.55819 6.071367 3.801853 4.817217 3.44586 3.45587 11.9567 30.22203 5.594926 14.86536 6.632682 4.568091 8.671096 3.403818 4.103271 100 24.47595 3.491863 1.433015 23.11244 5.661568 26.72565 0.004554809 18.17354 10.77694 2.452637 2.734897 6.542095 6.306522 2.903656 64.45777 0.9291455 0.3678082 52.92564 15.21306 11.25352 1.147004 57.43069 3.72074 39.24927 0.6920762 57.19078 54.19694 27.94172 4.677084 7.766589 5.571189 0.005693512 7.610217 22.97285 43.47945 49.98048 6.974957 2.349026 7.61948 4.922541 5.503248 1.334299 4.395662 4.205188 3.382972 6.477674 7.882039 1.685808 35.35602 6.562772 7.630096 3.992738 4.339577 8.780511 8.912819 5.038455 2.135632 7.945866 12.92291 7.706489 13.20414 4.562851 6.525266 3.83304 32.06057 8.617134 26.34995 0.7323416 40.74806 1.756025 6.890352 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 18.86878 7.900459 10.23859 19.6042 10.37507 27.01036 9.67854 14.16845 14.04746 51.91357 32.97037 8.092593 26.90613 11.20725 14.63449 6.334022 15.13515 8.599529 82.37611 35.69506 12.39951 7.941377 18.99097 15.30774 33.31685 34.70576 24.48648 8.483164 5.842653 15.87186 23.31581 12.44699 98.51298 6.610311 18.58558 85.48737 16.30662 20.76171 6.257344 100 11.76104 72.08981 6.223951 61.19767 51.73339 30.89924 13.1127 16.48518 10.90245 13.7338 21.25299 62.68751 46.51312 12.24244 10.7764 7.970242 10.94493 10.97577 11.17689 6.872318 11.93024 9.89752 8.942882 15.88737 10.31343 63.89218 15.81383 17.25561 7.012224 17.39092 12.24844 12.20586 2.98597 16.69974 31.82391 27.13265 8.656663 53.36327 14.2005 7.702277 12.49707 49.19453 17.8426 33.74851 5.788616 54.88546 14.25674 8.926166 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 28.35706 21.93662 24.57451 68.59425 39.70284 53.14805 50.34023 77.42051 61.43904 17.02085 66.96436 100 38.79913 21.16119 34.46814 55.43833 68.77752 68.53603 72.77195 33.96093 56.1936 9.859343 61.12814 63.99633 53.58953 16.18307 75.18393 44.29317 28.61713 22.85496 10.47417 15.88526 37.86239 35.81387 64.97894 41.66448 17.65565 45.06422 19.4645 53.41374 21.07476 28.16847 8.927215 33.31177 94.79236 48.07221 14.69594 57.16536 24.22499 55.40447 93.42693 40.36357 43.87225 24.19991 47.26328 34.52849 60.6843 60.42625 74.6023 47.82066 25.14153 13.76754 26.95425 46.66547 56.6941 36.79652 42.93231 34.3779 22.72345 24.24849 15.50539 16.50033 27.80187 30.25771 14.02561 29.62248 45.11316 17.72317 31.23816 19.81716 41.86621 43.52234 17.42296 54.0725 11.66156 51.74802 31.98322 48.61568 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 3.24634 75.21754 7.709471 5.629345 5.387567 5.120489 79.56705 6.5143 62.8673 3.564609 15.16969 5.601528 6.9236 5.90376 5.079803 66.59438 100 3.24634 4.710376 4.473906 9b9d25d1-bacd-403a-8bfd-5f1befd8b9b3 Threose Sugar (Tetrose) M000464 101 D- C4H8O4 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1 95-43-2 ChEBI:28587 C06463 15.9202 0.08748228 7.415147 6.787683 0.1007707 0.08345037 0.1085223 0.1118444 100 13.43162 0.1018781 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 16.99192 20.28044 23.34026 45.69876 52.84967 9.70224 10.26847 27.77313 48.30508 16.45178 53.09138 61.3636 13.09314 56.61744 11.07608 18.8347 34.56215 58.17678 29.37745 83.07212 44.53531 11.15523 45.86406 21.02894 19.88136 93.58866 24.33957 69.90388 50.58725 43.50127 8.681564 11.60453 79.57107 27.52026 13.20972 87.25773 4.460011 6.58805 36.70388 48.05688 23.65045 60.8882 58.54533 1.978091 79.07925 72.16485 31.61092 16.68684 42.97584 43.02081 20.33405 7.228814 48.23316 47.58871 13.07786 13.92694 26.47006 20.22045 61.77998 28.15959 61.27732 27.16677 33.13722 23.16796 50.54444 53.88012 35.07893 46.40351 64.2347 100 30.69431 76.18975 55.11548 22.66815 70.89203 17.73733 45.39639 31.60428 62.98938 64.94588 79.30545 27.97554 51.2959 9.634577 79.03296 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 2.285656 1.875724 1.816384 35.15359 8.134376 4.550037 8.981059 7.96394 2.455342 18.40206 7.739486 47.02666 35.16077 2.061432 8.505569 11.68686 39.00948 97.90374 6.356216 16.0477 3.786987 8.579713 7.426753 10.16614 8.044769 13.91198 8.319492 5.62008 1.851937 7.552407 19.83536 6.659377 4.830455 1.823 17.02475 9.070938 8.347847 18.76338 9.907749 5.658461 18.39371 34.01702 14.51945 88.34914 100 1.853486 3.165598 30.47472 11.90082 43.16293 4.359306 10.65598 4.552691 5.059985 2.06233 2.112365 21.54568 2.342114 4.603121 3.360444 1.736191 5.10605 10.68255 51.30069 5.041941 6.343774 72.48508 13.08444 fdc2067e-6733-4bb3-8d5a-7573c35c38ab Maltitol Conjugate (Hexosyl, Hexitol) M000058 101 D- C12H24O11 InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5?,6+,7+,8+,9-,10+,11+,12+/m0/s1 585-88-6 C00185 Maltitol 6.931818 4.000724 4.966684 8.068182 7.954545 11.02273 79.75992 9.545455 3.745274 0.9761649 9.659091 5.087126 4.191329 1.820886 4.808104 7.5 6.590909 11.13636 6.682906 36.29619 4.060679 8.863636 7.727273 8.522727 33.90398 8.410784 3.770099 7.5 9.808066 7.272727 7.270402 6.25 3.57994 0.4423574 6.590909 7.5 4.453975 10.45455 3.716799 5.804202 5.316652 7.5 7.613636 10 3.237364 6.855978 4.714736 8.181818 7.5 8.636364 8.295455 3.650686 6.704545 11.93182 7.045455 7.055989 7.272727 7.272727 40.60367 100 8.295455 7.386364 1.418177 8.181818 7.272727 5.164513 4.0314 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 59.01713 53.20498 72.58957 38.70845 56.16792 89.72165 75.27917 75.16293 85.95383 39.28022 35.24839 60.72659 52.26275 69.01187 40.77625 59.90227 65.12583 50.13514 62.20521 82.6557 69.33739 44.18646 51.47132 62.89664 61.99151 23.83687 37.08942 78.65189 63.31931 48.56868 52.77617 24.61996 42.95548 71.68565 42.98831 80.13471 79.48351 52.30729 47.30202 52.63339 100 66.06532 59.98849 37.72333 48.94479 45.50357 25.2963 20.66477 40.49723 73.68417 49.84246 23.95593 30.81364 87.13278 74.90268 60.65315 53.58683 55.58431 50.17418 17.82958 43.65697 77.33697 67.11401 54.91125 38.70416 42.02094 70.83956 18.60087 58.0639 67.66792 90.63662 46.73172 19.74393 62.39605 46.11882 58.63886 40.65356 40.14153 42.95848 45.37272 25.06192 66.92124 76.08933 31.10754 70.09333 41.5011 64.60253 78.46423 60.94466 26.68235 32.0624 86.83562 55.41497 42.42736 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 48.05304 21.57969 24.05387 12.81024 17.49616 35.56081 17.05871 32.70032 29.75337 12.04764 74.64617 24.91496 28.48242 39.02731 23.03062 14.11479 15.02318 17.49358 39.14772 92.7608 27.78872 29.63102 36.9335 79.61372 29.37865 1.350569 16.70935 87.9152 19.43328 10.65848 18.42349 7.360004 52.03112 40.87406 8.929042 22.76567 35.67118 47.06857 34.14819 22.85727 53.40468 26.72966 28.54777 22.63394 29.01003 85.13969 100 0.6426601 45.09229 33.80784 23.56856 0.5860183 17.8484 90.94827 50.11788 45.89209 20.30537 46.02018 10.1954 1.146582 12.41156 30.59074 16.56928 8.533151 18.34953 16.65927 19.36431 0.5896094 15.10583 20.65765 81.81756 16.12161 0.9646193 28.43621 16.73049 30.23195 32.20996 27.44051 7.918419 35.52031 11.1836 67.85741 11.40716 10.14949 55.06098 8.087512 30.54798 34.91722 60.74846 75.60903 21.37856 51.17416 23.36282 13.11001 55a8b4d8-6588-403a-93ad-7bf5be11c23e Lyxose Sugar (Pentose, aldose) M000576 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-/m1/s1 1114-34-7 C00476 28.04179 18.10896 11.53716 12.85152 32.27485 18.69312 28.65063 31.71952 100 11.53716 17.5248 9.784681 16.7946 11.97528 28.0079 36.0755 14.01984 20.53485 28.83973 25.11888 23.1175 54.93159 35.47475 7.886161 12.85152 45.66967 15.62628 22.4296 23.29638 20.05066 28.57893 20.73768 14.75004 13.1436 28.23726 16.64856 14.45796 8.762402 23.62487 19.75222 15.18816 13.8738 23.80452 8.178241 38.42272 28.02056 25.64248 12.85152 14.604 15.04212 15.91836 19.86144 16.24726 11.09904 16.35648 8.908442 11.53716 55.93949 22.45396 13.8738 23.86682 21.1261 12.70548 10.66092 28.89796 67.34843 30.23521 13.8738 98.66309 32.67105 9.930721 12.55944 25.83865 24.67514 32.15956 21.46788 37c71c07-0d69-452c-8c54-7d01be02c146 Orotic acid Pyrimidine M000279 101 C5H4N2O4 InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) 65-86-1 ChEBI:16742 C00295 Orotate 1.953943 0.788401 0.3182254 0.1191615 0.1759508 0.6907994 0.3759202 0.4308543 0.5396892 88.83819 1.527987 0.1101492 1.281281 1.022051 0.2304579 0.529136 0.1411913 0.1326798 2.397722 2.556229 0.2378026 0.792565 0.436665 0.4439846 1.490158 57.92125 2.565134 0.1958054 0.2029276 0.351736 66.96851 0.3676201 1.730777 0.3152992 0.1947639 1.3895 1.646373 0.5898712 0.5186955 2.030385 0.7627721 1.839916 0.5157902 1.788758 1.852986 2.137397 1.155047 0.37293 0.1939084 0.09813297 1.831098 2.037718 1.888416 0.8441706 0.3315782 0.3802218 0.09462822 0.2072809 0.2019123 0.2710379 0.3614604 0.2387122 0.9011723 0.2836397 0.3200167 3.190115 0.1812456 0.5007699 0.4706123 0.39685 0.3623031 0.5944676 0.1507042 0.4059998 51.45619 2.22725 0.2712354 100 0.6893892 0.1872537 0.2378485 1.601561 1.61874 1.717775 0.4054533 1.939326 0.2401015 0.4719489 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 68.14435 79.26894 44.3732 36.61275 27.92267 71.53619 15.05519 53.03175 89.03849 3.110333 35.13266 35.23166 22.51114 45.32308 30.95358 38.84043 45.52868 33.63585 35.16159 77.42692 58.56843 35.66169 47.27378 39.79431 73.01716 2.530331 54.60865 46.58386 9.236288 33.88132 1.951948 48.53546 73.44221 27.98115 46.19903 59.49514 49.15779 37.98461 50.18497 96.96591 72.84176 48.93377 24.99671 71.48894 53.48137 30.17161 43.03424 45.87164 18.22662 25.69885 55.72651 26.63585 32.17511 61.08301 30.60285 29.51475 28.54019 55.51314 38.96886 22.68769 49.88396 31.47704 73.4921 12.06967 26.75571 97.80901 20.39592 81.89106 76.62058 58.66749 59.62534 49.37197 16.43187 100 1.774608 73.12196 17.68845 3.261625 92.75259 12.72873 33.51529 21.43043 41.21661 29.19489 27.46533 32.95573 29.5092 31.30993 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 17.17313 32.34514 19.42364 42.00978 16.65194 26.81761 22.0524 35.47202 31.58904 4.826052 29.65117 59.93133 25.68514 17.09929 17.90629 9.042854 28.95361 47.64317 39.48475 35.34498 58.31907 13.921 40.4337 36.18367 62.10074 4.329047 35.50105 40.81544 10.87646 11.84935 20.44651 64.80806 10.70574 37.33297 52.55754 14.1208 18.51523 26.8009 100 25.31386 51.68634 8.784861 46.35077 43.44387 24.86359 12.50188 30.4378 16.28658 36.53978 40.31307 37.67471 30.11005 31.45867 22.41102 11.67169 35.7626 56.34958 47.23434 9.640229 12.84988 9.590685 22.36617 18.25143 23.88398 38.65501 8.907824 23.65565 28.61394 19.02771 19.62401 11.45088 4.4691 28.2151 3.878043 25.4638 17.03203 6.918415 37.95063 10.46634 44.27809 31.48919 19.14479 15.86258 7.744494 45.69992 22.38704 10.19966 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 0.7534572 2.037014 1.164116 3.663352 1.719351 2.39613 3.471473 2.970608 1.787975 59.13541 2.638771 3.768519 1.05124 1.161361 2.645789 2.405653 2.190722 4.055796 2.132417 0.8207695 2.629212 0.6597725 2.809837 3.593462 5.521149 38.31031 5.196538 1.684712 1.108599 1.920163 32.66978 0.4332716 6.396757 1.044736 2.233874 5.412879 0.6278242 2.123523 1.727939 10.05903 2.103356 5.445936 0.5365908 6.723291 6.439093 3.404286 0.8109553 2.09031 2.185636 3.268354 5.202491 1.432406 1.872028 2.662157 1.977499 1.583764 2.964262 2.342978 3.26862 1.694238 1.016503 0.4484879 2.070153 1.287975 2.960037 1.062968 2.592357 1.682079 2.018889 0.8929981 0.479423 0.7092758 0.7141425 0.7240523 38.88269 1.026432 2.212708 100 1.097377 1.381883 1.315461 1.287576 0.4923257 2.612755 0.5747994 1.9151 3.121876 1.403385 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 6.882227 4.80172 11.95962 4.581232 98.58545 4.425927 9.054229 3.071806 5.744915 7.409563 12.64035 9.510782 9.493127 5.740902 6.378994 6.136091 13.46196 5.401935 5.259367 36.48534 5.202244 6.931427 50.04298 4.883514 13.13151 3.144721 6.905634 9.210955 5.230444 3.776561 5.237637 2.434692 8.957829 6.688109 4.324063 5.511728 6.153839 4.598377 12.17326 5.169857 3.525748 18.35587 9.842554 7.079286 14.84115 2.801159 9.510782 5.830659 5.830659 7.576943 7.624745 40.01869 7.40021 100 6.345129 7.561032 3.653029 3.400884 12.80459 7.614493 2.66438 12.69415 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 4.78076 2.3277 8.177419 25.46902 94.26708 12.04264 46.51481 4.447928 2.641519 25.2676 6.606716 2.947725 8.292958 1.981242 20.60395 13.20381 12.80488 5.45949 4.980525 14.41512 16.40276 3.09952 4.200776 5.573074 32.34755 5.873416 18.25146 5.035383 22.88937 14.7931 17.75968 7.146492 2.182396 2.380034 9.209079 18.84323 9.193341 100 4.926219 4.680945 11.15715 3.088142 3.507982 3.627998 2.024273 1.842762 4.813844 12.88207 2.23133 9.927648 16.73605 26.04549 5.881137 32.84538 5.51701 44.78983 60.0149 2.533172 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 63.68473 77.66435 48.61395 51.2401 46.44073 92.21731 90.84453 87.43523 93.09852 79.43731 70.44151 87.47073 49.33846 88.19541 55.7802 90.32829 99.27139 58.42277 92.65833 82.77173 72.39725 58.84914 74.95037 70.56639 88.21659 67.30014 50.6088 75.38647 46.32557 43.84912 73.64127 53.40396 50.70145 57.89129 45.6211 64.97399 73.28234 45.21282 78.17593 46.44891 86.0233 86.4121 51.61166 61.68098 56.38223 88.30306 50.61758 65.81535 58.37934 55.14565 47.95914 43.04093 58.41794 76.14507 64.76405 88.96675 82.32825 45.98948 61.63316 42.42747 56.63303 72.64667 71.83551 77.98637 42.25625 77.86629 58.91893 42.28834 55.34673 79.83369 98.45515 60.90496 58.46835 57.10313 47.60976 54.57723 62.31964 68.00306 48.90768 53.5999 66.02161 62.19773 70.80362 100 90.29498 59.56531 80.5903 57.31487 45.67055 48.17147 47.84314 85.74213 59.69518 50.4426 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 46.58248 65.70766 45.44045 53.55963 46.0288 78.42181 83.97664 78.15229 97.84225 59.37449 66.29841 81.31154 45.66013 100 41.60283 94.62183 98.44445 64.04929 84.97768 76.1275 64.83049 45.11809 60.40307 72.1954 80.19939 54.2866 47.39682 72.45152 46.35357 43.41131 56.66558 50.13939 47.31444 55.99193 45.16748 45.22833 64.02474 45.20288 72.27275 44.3054 72.13947 75.38654 51.19773 47.05349 51.89262 69.56789 50.76535 56.70501 57.26612 53.22184 46.06737 48.44685 52.82154 63.94898 70.01985 69.22198 70.22739 44.99603 44.64544 46.91339 45.97569 74.12076 68.69368 68.67368 44.15886 70.81612 64.28053 45.235 48.74422 73.18756 99.90055 45.42057 63.27329 52.14864 42.02053 45.3877 49.00897 67.98044 47.05062 48.9347 62.62034 52.01177 76.00627 88.30938 69.75519 42.48392 77.19582 56.01222 45.59071 52.13556 45.81339 65.94439 55.2289 47.78479 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 9.992291 9.830333 16.83896 98.17775 23.33179 10.56637 36.10618 9.528741 8.523015 10.55163 25.99048 8.963262 10.37526 14.0866 29.86147 86.05221 43.63792 9.658811 20.05772 8.881874 60.40749 16.14371 9.396967 35.39485 9.764228 27.85741 10.24884 21.74606 20.25353 23.31223 8.844911 8.463202 12.13346 35.80462 17.61668 34.45555 7.788802 8.699696 9.576265 9.901019 10.09944 8.818692 27.69779 14.69666 10.62306 16.61192 8.898765 63.94088 10.76614 25.27941 100 27.69578 15.28305 7.942325 21.84298 10.90268 18.6163 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 22.8113 17.27335 8.759271 26.94562 14.70461 19.7047 13.18306 30.50374 17.57937 25.61433 38.49579 41.7416 29.32986 18.8891 12.81871 8.287929 17.54138 32.66719 64.11436 32.22379 23.379 10.35662 28.35602 36.25254 91.56765 14.18033 60.33093 15.7025 6.239862 7.759549 12.6716 12.3044 57.08336 4.454456 22.28565 48.77305 16.3158 23.17245 14.99538 100 24.12875 51.08371 8.292557 54.84381 62.26026 34.36291 13.27322 25.42412 12.16796 29.19174 58.48467 50.07906 59.56496 18.3829 18.78867 3.993534 27.14355 23.70291 31.0923 5.032763 6.97881 9.297941 21.69004 10.57985 14.61882 43.60795 13.69166 13.02652 16.79554 14.8056 9.47615 11.85525 2.731827 14.25781 8.490763 29.0737 10.51597 18.59494 20.77453 6.320454 16.31177 44.81043 17.91391 38.91225 7.491438 69.7615 16.89488 5.74478 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 0.3374197 0.2792439 37.75515 1.161873 33.03474 22.27482 5.569235 0.2104907 1.528892 1.3088 1.795515 0.05923356 0.2221258 0.6942251 2.006593 33.05848 1.302023 1.087272 0.4654065 61.25866 6.550502 13.27161 0.2390497 12.30563 100 0.4241546 10.92611 0.0877926 1.098693 0.5025298 0.5489634 7.724719 0.750446 3.237801 0.6416528 17.01376 0.16395 0.06346453 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 8.925026 4.204747 9.043163 11.99127 8.227667 20.97581 13.91691 30.9793 10.16013 4.806643 58.13318 16.1402 14.00746 20.08095 22.53268 1.43569 3.531974 8.854368 18.43356 16.4225 7.252947 17.54021 20.99239 39.07177 13.27829 9.585538 93.59559 3.482639 4.570828 3.976993 19.39785 7.27368 10.13134 1.845472 7.2077 18.11958 6.351235 24.49349 6.448153 24.13996 4.53161 13.243 9.65632 15.61264 100 90.91701 17.78162 14.51368 18.17416 16.73175 85.07989 16.62651 21.52902 4.759795 22.50775 1.2409 12.76535 8.844573 17.80109 5.154531 3.068733 3.66123 14.55729 14.834 15.44539 15.6003 9.66307 6.016715 7.532573 3.872418 8.078376 0.9761747 3.896318 2.226449 15.31723 4.303527 28.32365 7.971579 6.352157 10.43869 11.53422 7.849333 54.76381 9.475883 17.75136 19.84866 2.183521 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 50.88469 45.06995 27.32273 77.40703 51.37495 80.50079 86.93877 82.35074 64.3403 9.671519 87.81667 69.92424 69.53447 56.3187 77.54877 31.23703 35.56086 93.29012 98.47478 71.70873 56.28665 28.48775 90.87968 85.20998 93.43587 0.1371348 6.421627 93.25597 31.133 53.49681 41.08458 4.738687 24.12833 100 14.16398 55.1358 97.00785 32.08842 76.41738 30.15839 81.22621 53.02144 98.78951 17.9806 97.34597 85.01501 93.4334 32.65685 73.73637 62.11318 79.54909 87.88228 95.99451 98.88717 48.55468 62.01693 19.76007 0.01483417 93.78165 47.67903 79.602 23.45542 22.94967 25.45756 39.23691 0.0202962 77.92251 93.38763 77.33924 78.82908 56.71899 31.10435 41.56799 32.6025 24.89714 8.677099 39.9458 6.315452 60.23264 93.56285 13.1489 61.24615 55.91649 44.28687 83.18857 30.24103 78.84439 15.20569 95.90414 77.84206 18.64161 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 47.91824 56.31632 49.51508 9.60253 5.233906 100 1.39002 61.4708 74.18292 1.593631 17.98142 7.09109 7.948453 54.07857 12.06629 47.28301 25.11076 5.868991 10.2548 51.19102 33.89884 61.6356 28.43253 71.60836 17.83292 0.8403569 1.287484 21.49952 20.46891 1.440226 28.38372 1.379038 79.22198 21.46868 29.62389 39.79453 42.16716 28.55641 68.73173 53.65565 31.20848 56.31269 10.56482 31.15683 24.72068 25.6079 20.88101 1.066162 46.1389 69.77896 7.381877 1.279701 8.08967 30.99412 14.16511 15.69144 60.98263 36.65194 44.3228 1.421209 11.30485 43.33096 14.55724 31.09857 27.39089 36.31878 48.60214 1.16467 1.634149 5.897151 58.52873 15.18886 2.395603 60.48978 44.47779 91.74847 45.54618 30.35138 18.51746 80.83658 1.832703 55.37846 1.393336 1.968835 98.25637 1.181373 29.49227 8.701719 31.47621 17.61248 30.94173 6.776761 7.605855 43.89254 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 9.068774 4.610172 3.943866 30.02588 12.36911 1.873714 25.70624 7.385104 0.9810102 7.907764 80.31882 33.65877 52.01316 2.73464 21.1475 0.9636857 1.947842 26.73192 19.01171 3.095167 3.752537 12.29947 14.68795 7.698975 20.61996 6.218835 39.07846 7.362711 11.72865 0.6259367 6.752063 6.852062 17.72589 2.180923 11.19771 25.28432 11.80766 11.2885 10.75527 29.85987 1.535124 29.97088 8.664707 25.89918 48.9814 100 5.808051 5.27264 18.64903 38.44262 44.08352 21.53757 25.74233 4.099604 34.63111 4.111452 25.27234 3.542162 51.57724 0.5939046 6.972881 0.6952298 1.636991 17.29528 11.58562 3.175318 14.21704 1.461212 6.728273 6.843683 6.514403 2.376414 2.606601 2.184767 3.102639 2.413941 12.8561 15.31875 2.251144 17.0236 6.201475 19.93999 10.03129 41.81163 6.259653 14.83538 9.83207 6.584152 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 27.20913 24.33434 28.05052 34.29112 20.44507 84.52124 9.379535 22.23489 77.63558 11.54539 56.11862 47.90459 14.2128 27.422 22.88943 36.64308 49.37016 80.89616 54.10114 46.97796 6.657026 30.34406 21.1362 22.34756 30.74889 23.27929 6.766448 41.56381 13.81533 26.77502 7.610446 45.36306 27.16462 25.15625 10.59935 20.41179 44.50675 29.67708 26.8453 5.998566 32.09524 29.69509 17.86043 7.324464 16.35733 39.20641 24.99099 29.44038 76.39066 90.57004 26.191 13.07494 9.633723 6.097561 29.5249 42.81356 43.25725 11.68413 27.4319 12.36902 21.26251 5.602351 40.19261 44.20626 25.05731 49.84983 20.1331 23.00487 14.49665 6.26586 5.375864 15.48187 34.87366 13.56882 29.02932 5.528895 28.23095 67.29858 25.7547 11.20334 3.928905 100 24.66286 13.17308 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 55.74186 4.737391 18.32161 7.496646 5.652948 14.10415 48.51237 16.47075 24.55644 81.43939 39.78319 8.577228 21.26341 46.03975 6.090097 76.59491 8.875454 7.320394 33.7795 73.23344 10.06121 31.16884 8.90904 11.33453 4.659668 56.62879 48.26423 7.751441 26.48325 8.730371 57.95454 9.772141 6.209165 61.8643 9.490705 6.170376 45.18907 7.698928 5.268969 7.011082 4.400951 4.234471 22.40302 4.199835 59.72902 30.93308 27.31004 10.78685 5.35598 5.175412 60.69323 28.83818 24.07834 5.661896 4.573535 55.6437 6.053101 8.252758 5.665734 45.81903 9.747223 4.739037 5.441999 28.74707 4.739863 96.95834 5.535597 18.18657 5.588286 21.23178 6.976303 29.80684 44.58126 18.53795 52.46212 76.17975 33.78983 100 13.91709 28.11931 4.236973 29.21834 50.56188 29.91872 19.11912 37.69111 4.398706 74.68327 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 21.91217 24.28553 38.28043 13.20315 17.34105 59.62113 3.568678 42.95863 44.8641 1.668806 45.05487 28.7618 22.65909 43.75381 23.73687 4.949092 17.56238 15.873 43.42143 33.32266 25.56364 13.94605 57.74242 70.58137 51.50729 84.64725 13.86648 2.233633 20.70978 8.131813 47.0428 4.544288 37.96365 41.34343 15.44741 48.25355 35.40834 77.56525 31.87957 34.09468 7.479293 41.60045 82.02951 100 18.14007 21.8717 27.27487 11.92533 92.31351 17.76023 35.93872 32.88483 47.78992 4.538103 21.8602 34.55716 22.03824 2.901155 16.61623 7.559661 34.05498 2.926829 23.48369 21.03145 25.38236 30.01461 21.78929 21.41005 12.55597 19.61676 2.849808 17.5147 36.8869 2.130937 30.08442 1.69448 37.81493 33.24766 17.56968 45.98289 10.27856 34.97082 22.75961 4.338896 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 0.3762676 1.971339 0.2761982 0.4941857 0.2492524 1.660281 0.7862067 0.6524669 0.9223828 46.62991 0.3706017 0.6381428 0.5115441 0.1895478 2.92729 0.4070112 0.4754944 0.580758 0.3226566 0.18684 0.6610385 0.6658164 0.6733432 32.604 0.9908761 13.48392 0.2275107 0.1841321 40.11317 0.18684 0.4774987 0.2194665 0.8848678 0.1678852 0.3264721 0.2346468 1.067075 0.1462226 0.798331 0.6848037 0.8205042 0.6187611 13.21013 0.299632 0.3874017 1.01872 0.657311 0.8301545 1.038842 0.3788766 0.2798767 0.3860765 0.3327359 1.118314 0.323672 0.1462226 0.2139182 0.8105855 1.003157 0.2951729 0.4532332 0.2945875 0.2375904 0.2247495 24.18262 0.3444755 0.5857887 100 0.2827855 0.5880032 0.4460705 0.1814243 0.6773683 0.6054444 0.3544988 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 35.50675 40.15984 22.73178 25.14515 20.91765 61.95049 31.04528 26.28008 52.04722 56.13779 31.17081 31.98247 16.29413 55.28312 32.85646 73.86427 58.66406 32.75182 28.05522 49.18508 55.83714 43.38898 35.28411 42.32954 21.77756 67.868 37.49141 22.34781 30.55601 27.887 61.64063 54.23666 68.71841 20.45531 47.05504 17.58151 7.275824 42.45419 40.22877 36.57999 10.75003 68.53959 12.25659 57.89078 30.81225 41.43071 36.93753 53.59366 86.15211 24.7127 20.48829 56.07818 31.05622 10.59756 23.19669 30.62246 41.31973 37.61106 43.7348 68.95376 22.18534 47.84903 6.104036 56.27224 60.73887 77.37757 60.33115 63.56303 26.01623 24.63897 37.48017 34.92812 55.74579 38.64544 65.1338 34.95954 67.58667 100 75.83443 72.03273 40.77108 38.03408 39.78423 76.85937 62.58681 28.87262 41.82203 12.70286 33.92648 53.11407 57.56052 15.16493 24.634 88.5638 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 2.34782 2.781014 1.67822 3.080029 6.782652 6.952087 59.41384 1.550529 4.84765 2.382002 4.493993 2.249627 1.550529 3.114046 2.054232 2.706077 2.553813 1.222182 2.572054 51.07476 1.240423 2.783398 4.122426 42.82845 3.79186 2.662362 1.605254 3.734999 4.052173 2.206407 3.125632 2.875924 1.550529 2.211091 3.034425 2.506163 2.655955 2.065076 2.101394 1.130974 1.838863 1.276906 5.00591 2.261948 4.400898 4.290871 6.205413 2.694573 1.422838 2.712733 1.67822 46.35773 2.733769 100 2.527934 2.352504 1.112733 1.988325 2.414213 2.869839 2.306405 8ab10027-4d34-488a-9f55-e86692ca2853 Ornithine Acid (Amino) M000028 101 L- C5H12N2O2 InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 70-26-8 CHEBI:15729 C00077 Ornithine 67.0462 1.516634 100 37.90586 1.223092 1.277675 0.9420583 0.3545381 1.247554 20.72959 21.86418 1.443249 0.2583063 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 7.575013 6.502854 6.530843 42.08695 17.52367 15.09754 22.3395 34.65693 10.48813 4.153519 45.90205 43.86398 19.73056 12.11312 21.95778 3.249097 8.750695 49.53506 50.8299 13.49398 13.48009 10.74552 40.35323 31.88556 55.07155 4.258615 63.4806 8.757031 10.27277 6.992371 1.723187 7.672231 69.5772 1.730854 13.81612 56.29051 5.014824 34.24312 6.086582 100 6.34596 48.9809 5.8279 61.08823 74.61707 48.04462 13.14045 43.35766 22.51402 31.58481 67.5546 39.50447 44.55497 7.857092 29.0567 1.864463 28.3672 11.62797 52.45829 3.388023 3.031921 4.655782 6.698338 12.35418 27.3675 11.96934 24.1304 7.524093 6.179797 18.35991 6.867494 8.295856 0.9130989 16.0027 1.634742 8.87323 20.87822 4.210527 16.35201 8.73446 12.00464 32.52594 9.07803 41.19882 7.313343 50.93385 30.57553 1.606795 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 4.864434 24.79573 100 54.19007 4.30622 49.79045 6.30063 84.14445 23.30311 31.75676 47.00866 34.32872 36.03709 33.0676 32.26727 82.12922 35.23524 87.70477 6.190882 6.930693 50.27753 28.35165 79.19258 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 49.3956 68.09528 80.69836 5.338663 2.311289 39.79412 34.84787 5.006478 62.00964 19.1942 2.345005 16.04466 8.844102 5.371213 19.39951 4.881492 10.46858 13.63726 3.469831 100 44.67034 6.511586 44.55915 4.199086 20.76846 36.53844 57.64382 2.055895 5.126565 12.92702 17.95111 6.351478 7.104016 32.90665 41.34399 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 0.8069249 2.262812 32.94965 1.593217 2.34656 1.034221 2.869263 1.215856 1.816231 2.529288 1.818292 3.20734 54.41048 4.427946 100 2.510242 1.430051 3.289443 2.186033 6.417781 4.889764 4.114578 4.583065 3.407264 1.146367 4.325958 3.349711 4.041593 1.151205 1.223661 1.290597 1.173709 1.616878 1.387111 1.252064 1.387111 19.70847 1.182891 35.3424 3.148754 1.544244 4.147852 1.42545