TagList 7295if diego sanchez Ea27a Amount [g(FW)] (keep empty) 0.0615 0.0631 0.061 0.0607 NA 0.0602 0.0608 0.0592 0.0625 0.0609 0.0599 0.0626 0.058 NA 0.0624 0.063 NA 0.0605 0.0603 0.0606 0.0612 0.06 0.0589 0.0638 0.0635 0.0637 0.0615 0.0613 NA 0.0638 0.0627 0.0613 0.0614 0.062 0.0591 0.0613 0.06 0.062 0.0586 0.0594 0.0584 NA 0.0632 0.0609 0.0615 0.0627 0.0625 0.0601 0.0599 0.0624 NA 0.0635 0.0607 0.063 0.0602 0.0603 0.0615 0.0629 0.0613 0.0615 0.0625 0.0608 0.0614 0.0604 0.0628 0.0617 0.058 0.0596 0.0634 0.062 0.063 NA NA 0.0614 0.0605 0.0625 0.0608 0.0636 0.0642 0.0624 0.06 0.0611 0.0589 0.0622 0.0635 0.0589 0.0637 0.0615 NA NA 0.0632 0.0607 0.0635 0.0599 0.0599 0.0641 0.0609 0.062 0.0623 0.061 0.0603 0.0634 0.0635 0.064 0.0636 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 NA NA NA NA NA NA NA NA NA NA NA NA date 3/29/2024 12:08:14 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 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 NA BOTTLE (keep empty) 112 20 110 23 115 97 80 99 35 34 79 39 81 63 27 85 70 102 26 55 72 98 8 31 78 43 7 87 5 54 108 38 89 17 40 21 10 71 91 74 14 69 90 42 60 77 73 103 9 15 68 56 95 106 84 37 107 104 30 57 16 88 58 48 32 52 46 47 92 75 11 67 6 82 33 100 96 24 93 18 29 36 45 44 19 22 101 86 3 4 105 111 41 76 53 51 28 49 83 25 109 94 50 12 13 59 Chromatogram-Name 7299if_48 7295if_20 7299if_46 7295if_23 7299if_51 7299if_33 7299if_16 7299if_35 7295if_35 7295if_34 7299if_15 7295if_39 7299if_17 7295if_63 7295if_27 7299if_21 7299if_6 7299if_38 7295if_26 7295if_55 7299if_8 7299if_34 7295if_8 7295if_31 7299if_14 7295if_43 7295if_7 7299if_23 7295if_5 7295if_54 7299if_44 7295if_38 7299if_25 7295if_17 7295if_40 7295if_21 7295if_10 7299if_7 7299if_27 7299if_10 7295if_14 7299if_5 7299if_26 7295if_42 7295if_60 7299if_13 7299if_9 7299if_39 7295if_9 7295if_15 7299if_4 7295if_56 7299if_31 7299if_42 7299if_20 7295if_37 7299if_43 7299if_40 7295if_30 7295if_57 7295if_16 7299if_24 7295if_58 7295if_48 7295if_32 7295if_52 7295if_46 7295if_47 7299if_28 7299if_11 7295if_11 7299if_3 7295if_6 7299if_18 7295if_33 7299if_36 7299if_32 7295if_24 7299if_29 7295if_18 7295if_29 7295if_36 7295if_45 7295if_44 7295if_19 7295if_22 7299if_37 7299if_22 7295if_3 7295if_4 7299if_41 7299if_47 7295if_41 7299if_12 7295if_53 7295if_51 7295if_28 7295if_49 7299if_19 7295if_25 7299if_45 7299if_30 7295if_50 7295if_12 7295if_13 7295if_59 Comment Experiment Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A NA Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A NA Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A NA NA Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Ea27A Comment meassurement NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA Comment meassurement2 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 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) 96 79 84 2 mm 6 94 18 74 68 88 3 5 mm 26 29 bl 36 20 4 46 12 7 50 82 27 1 41 bl 93 72 92 53 61 9 85 19 40 65 58 43 bl 59 21 34 76 52 42 13 49 bl 10 89 60 23 86 66 48 44 16 55 47 22 57 56 81 45 51 71 64 25 mm bl 11 62 24 95 8 77 67 38 80 39 33 73 91 30 35 mm 97 54 90 15 70 87 75 32 63 17 14 78 83 69 31 37 28 Cultivation (greenhouse, fiel, phytothron.....) greenhouse greenhouse greenhouse greenhouse NA greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse NA greenhouse greenhouse NA greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse NA greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse NA greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse NA greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse NA 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 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 NA Experiment 7299 7295 7299 7295 7299 7299 7299 7299 7295 7295 7299 7295 7299 7295 7295 7299 7299 7299 7295 7295 7299 7299 7295 7295 7299 7295 7295 7299 7295 7295 7299 7295 7299 7295 7295 7295 7295 7299 7299 7299 7295 7299 7299 7295 7295 7299 7299 7299 7295 7295 7299 7295 7299 7299 7299 7295 7299 7299 7295 7295 7295 7299 7295 7295 7295 7295 7295 7295 7299 7299 7295 7299 7295 7299 7295 7299 7299 7295 7299 7295 7295 7295 7295 7295 7295 7295 7299 7299 7295 7295 7299 7299 7295 7299 7295 7295 7295 7295 7299 7295 7299 7299 7295 7295 7295 7295 Experimentator (your name) 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 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 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 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 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 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 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 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 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 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 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 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 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 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 test Organ_Name shoot shoot shoot shoot NA shoot shoot shoot shoot shoot shoot shoot shoot NA shoot shoot NA shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot NA shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot NA shoot shoot shoot shoot shoot shoot shoot shoot NA shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot NA 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 RAWNAME 7299if_48 7295if_20 7299if_46 7295if_23 7299if_51 7299if_33 7299if_16 7299if_35 7295if_35 7295if_34 7299if_15 7295if_39 7299if_17 7295if_63 7295if_27 7299if_21 7299if_6 7299if_38 7295if_26 7295if_55 7299if_8 7299if_34 7295if_8 7295if_31 7299if_14 7295if_43 7295if_7 7299if_23 7295if_5 7295if_54 7299if_44 7295if_38 7299if_25 7295if_17 7295if_40 7295if_21 7295if_10 7299if_7 7299if_27 7299if_10 7295if_14 7299if_5 7299if_26 7295if_42 7295if_60 7299if_13 7299if_9 7299if_39 7295if_9 7295if_15 7299if_4 7295if_56 7299if_31 7299if_42 7299if_20 7295if_37 7299if_43 7299if_40 7295if_30 7295if_57 7295if_16 7299if_24 7295if_58 7295if_48 7295if_32 7295if_52 7295if_46 7295if_47 7299if_28 7299if_11 7295if_11 7299if_3 7295if_6 7299if_18 7295if_33 7299if_36 7299if_32 7295if_24 7299if_29 7295if_18 7295if_29 7295if_36 7295if_45 7295if_44 7295if_19 7295if_22 7299if_37 7299if_22 7295if_3 7295if_4 7299if_41 7299if_47 7295if_41 7299if_12 7295if_53 7295if_51 7295if_28 7295if_49 7299if_19 7295if_25 7299if_45 7299if_30 7295if_50 7295if_12 7295if_13 7295if_59 RAWNAME (keep empty) 7299if_48 7295if_20 7299if_46 7295if_23 7299if_51 7299if_33 7299if_16 7299if_35 7295if_35 7295if_34 7299if_15 7295if_39 7299if_17 7295if_63 7295if_27 7299if_21 7299if_6 7299if_38 7295if_26 7295if_55 7299if_8 7299if_34 7295if_8 7295if_31 7299if_14 7295if_43 7295if_7 7299if_23 7295if_5 7295if_54 7299if_44 7295if_38 7299if_25 7295if_17 7295if_40 7295if_21 7295if_10 7299if_7 7299if_27 7299if_10 7295if_14 7299if_5 7299if_26 7295if_42 7295if_60 7299if_13 7299if_9 7299if_39 7295if_9 7295if_15 7299if_4 7295if_56 7299if_31 7299if_42 7299if_20 7295if_37 7299if_43 7299if_40 7295if_30 7295if_57 7295if_16 7299if_24 7295if_58 7295if_48 7295if_32 7295if_52 7295if_46 7295if_47 7299if_28 7299if_11 7295if_11 7299if_3 7295if_6 7299if_18 7295if_33 7299if_36 7299if_32 7295if_24 7299if_29 7295if_18 7295if_29 7295if_36 7295if_45 7295if_44 7295if_19 7295if_22 7299if_37 7299if_22 7295if_3 7295if_4 7299if_41 7299if_47 7295if_41 7299if_12 7295if_53 7295if_51 7295if_28 7295if_49 7299if_19 7295if_25 7299if_45 7299if_30 7295if_50 7295if_12 7295if_13 7295if_59 Remark (to treatment, short description) Salt stress Salt stress Salt stress Ctrol NA Ctrol Salt stress Ctrol Ctrol Salt stress Ctrol Ctrol Ctrol NA Ctrol Ctrol NA Salt stress Salt stress Ctrol Salt stress Salt stress Salt stress Ctrol Salt stress Ctrol Ctrol Ctrol NA Salt stress Salt stress Salt stress Ctrol Ctrol Salt stress Ctrol Salt stress Ctrol Ctrol Salt stress Salt stress NA Salt stress Salt stress Salt stress Ctrol Ctrol Ctrol Ctrol Ctrol NA Salt stress Ctrol Salt stress Salt stress Ctrol Ctrol Salt stress Salt stress Ctrol Salt stress Salt stress Salt stress Salt stress Salt stress Salt stress Salt stress Ctrol Salt stress Ctrol Ctrol NA NA Salt stress Ctrol Salt stress Salt stress Salt stress Ctrol Salt stress Ctrol Salt stress Ctrol Salt stress Ctrol Salt stress Ctrol Salt stress NA NA Ctrol Ctrol Ctrol Salt stress Ctrol Ctrol Salt stress Ctrol Ctrol Ctrol Ctrol Salt stress Salt stress Salt stress Ctrol Ctrol ReplicaGroupId Salt Creticus Salt Burtii Salt Burtii Ctrol Uliginosus multi mix Ctrol Uliginosus Salt Creticus Ctrol Lj MG20 Ctrol Burtii Salt Corniculatus Ctrol Creticus Ctrol Uliginosus Ctrol Uliginosus multi mix Ctrol Glaber Ctrol Glaber blank Salt Glaber Salt Lj MG20 Ctrol Uliginosus Salt Lj Gifu Salt Uliginosus Salt Uliginosus Ctrol Filicaulis Salt Burtii Ctrol Glaber Ctrol Uliginosus Ctrol Lj Gifu blank Salt Creticus Salt Corniculatus Salt Creticus Ctrol Filicaulis Ctrol Corniculatus Salt Uliginosus Ctrol Creticus Salt Lj MG20 Ctrol Lj Gifu Ctrol Corniculatus Salt Filicaulis Salt Lj Gifu blank Salt Filicaulis Salt Lj MG20 Salt Glaber Ctrol Burtii Ctrol Filicaulis Ctrol Lj Gifu Ctrol Lj MG20 Ctrol Filicaulis blank Salt Uliginosus Ctrol Creticus Salt Filicaulis Salt Lj MG20 Ctrol Creticus Ctrol Corniculatus Salt Lj Gifu Salt Lj Gifu Ctrol Lj MG20 Salt Filicaulis Salt Lj Gifu Salt Lj MG20 Salt Filicaulis Salt Filicaulis Salt Burtii Salt Lj Gifu Ctrol Filicaulis Salt Corniculatus Ctrol Corniculatus Ctrol Glaber multi mix blank Salt Uliginosus Ctrol Corniculatus Salt Lj MG20 Salt Creticus Salt Uliginosus Ctrol Burtii Salt Corniculatus Ctrol Lj Gifu Salt Burtii Ctrol Lj Gifu Salt Glaber Ctrol Burtii Salt Creticus Ctrol Glaber Salt Glaber multi mix blank Ctrol Filicaulis Ctrol Creticus Ctrol Lj MG20 Salt Corniculatus Ctrol Creticus Ctrol Burtii Salt Glaber Ctrol Corniculatus Ctrol Lj MG20 Ctrol Lj MG20 Ctrol Burtii Salt Burtii Salt Corniculatus Salt Glaber Ctrol Lj Gifu Ctrol Glaber 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 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 3 von 3 V5-10-inline endlos qc und proben stufe 1 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 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 2 von 3 V5-10-inline endlos qc und proben stufe 1 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 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 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos 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 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 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 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 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 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 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 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 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 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 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 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 SAMPTEXT Salt Creticus Salt Burtii Salt Burtii Ctrol Uliginosus multi mix Ctrol Uliginosus Salt Creticus Ctrol Lj MG20 Ctrol Burtii Salt Corniculatus Ctrol Creticus Ctrol Uliginosus Ctrol Uliginosus multi mix Ctrol Glaber Ctrol Glaber blank Salt Glaber Salt Lj MG20 Ctrol Uliginosus Salt Lj Gifu Salt Uliginosus Salt Uliginosus Ctrol Filicaulis Salt Burtii Ctrol Glaber Ctrol Uliginosus Ctrol Lj Gifu blank Salt Creticus Salt Corniculatus Salt Creticus Ctrol Filicaulis Ctrol Corniculatus Salt Uliginosus Ctrol Creticus Salt Lj MG20 Ctrol Lj Gifu Ctrol Corniculatus Salt Filicaulis Salt Lj Gifu blank Salt Filicaulis Salt Lj MG20 Salt Glaber Ctrol Burtii Ctrol Filicaulis Ctrol Lj Gifu Ctrol Lj MG20 Ctrol Filicaulis blank Salt Uliginosus Ctrol Creticus Salt Filicaulis Salt Lj MG20 Ctrol Creticus Ctrol Corniculatus Salt Lj Gifu Salt Lj Gifu Ctrol Lj MG20 Salt Filicaulis Salt Lj Gifu Salt Lj MG20 Salt Filicaulis Salt Filicaulis Salt Burtii Salt Lj Gifu Ctrol Filicaulis Salt Corniculatus Ctrol Corniculatus Ctrol Glaber multi mix blank Salt Uliginosus Ctrol Corniculatus Salt Lj MG20 Salt Creticus Salt Uliginosus Ctrol Burtii Salt Corniculatus Ctrol Lj Gifu Salt Burtii Ctrol Lj Gifu Salt Glaber Ctrol Burtii Salt Creticus Ctrol Glaber Salt Glaber multi mix blank Ctrol Filicaulis Ctrol Creticus Ctrol Lj MG20 Salt Corniculatus Ctrol Creticus Ctrol Burtii Salt Glaber Ctrol Corniculatus Ctrol Lj MG20 Ctrol Lj MG20 Ctrol Burtii Salt Burtii Salt Corniculatus Salt Glaber Ctrol Lj Gifu Ctrol Glaber SAMPTEXT (short differentiation to other samples) Salt Creticus_6 Salt Burtii_1 Salt Burtii_6 Ctrol Uliginosus_2 multi mix Ctrol Uliginosus_6 Salt Creticus_4 Ctrol Lj_MG20_6 Ctrol Burtii_2 Salt Corniculatus_2 Ctrol Creticus_4 Ctrol Uliginosus_3 Ctrol Uliginosus_5 multi mix Ctrol Glaber_2 Ctrol Glaber_5 blank Salt Glaber_6 Salt Lj_MG20_2 Ctrol Uliginosus_4 Salt Lj_Gifu_4 Salt Uliginosus_6 Salt Uliginosus_1 Ctrol Filicaulis_2 Salt Burtii_4 Ctrol Glaber_3 Ctrol Uliginosus_1 Ctrol Lj_Gifu_5 blank Salt Creticus_3 Salt Corniculatus_6 Salt Creticus_2 Ctrol Filicaulis_5 Ctrol Corniculatus_1 Salt Uliginosus_3 Ctrol Creticus_2 Salt Lj_MG20_1 Ctrol Lj_Gifu_4 Ctrol Corniculatus_5 Salt Filicaulis_4 Salt Lj_Gifu_1 blank Salt Filicaulis_5 Salt Lj_MG20_3 Salt Glaber_4 Ctrol Burtii_4 Ctrol Filicaulis_4 Ctrol Lj_Gifu_6 Ctrol Lj_MG20_1 Ctrol Filicaulis_1 blank Salt Uliginosus_4 Ctrol Creticus_5 Salt Filicaulis_6 Salt Lj_MG20_5 Ctrol Creticus_1 Ctrol Corniculatus_6 Salt Lj_Gifu_6 Salt Lj_Gifu_2 Ctrol Lj_MG20_4 Salt Filicaulis_1 Salt Lj_Gifu_5 Salt Lj_MG20_4 Salt Filicaulis_3 Salt Filicaulis_2 Salt Burtii_3 Salt Lj_Gifu_3 Ctrol Filicaulis_3 Salt Corniculatus_5 Ctrol Corniculatus_4 Ctrol Glaber_1 multi mix blank Salt Uliginosus_5 Ctrol Corniculatus_2 Salt Lj_MG20_6 Salt Creticus_5 Salt Uliginosus_2 Ctrol Burtii_5 Salt Corniculatus_1 Ctrol Lj_Gifu_2 Salt Burtii_2 Ctrol Lj_Gifu_3 Salt Glaber_3 Ctrol Burtii_1 Salt Creticus_1 Ctrol Glaber_6 Salt Glaber_5 multi mix blank Ctrol Filicaulis_6 Ctrol Creticus_6 Ctrol Lj_MG20_3 Salt Corniculatus_4 Ctrol Creticus_3 Ctrol Burtii_3 Salt Glaber_2 Ctrol Corniculatus_3 Ctrol Lj_MG20_5 Ctrol Lj_MG20_2 Ctrol Burtii_6 Salt Burtii_5 Salt Corniculatus_3 Salt Glaber_1 Ctrol Lj_Gifu_1 Ctrol Glaber_4 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 NA Species_Name (ara,potatoe,yeast....) Lotus Creticus Lotus Burtii Lotus Burtii Lotus Uliginosus NA Lotus Uliginosus Lotus Creticus Lotus japonicus MG25 Lotus Burtii Lotus Corniculatus Lotus Creticus Lotus Uliginosus Lotus Uliginosus NA Lotus Glaber Lotus Glaber NA Lotus Glaber Lotus japonicus MG27 Lotus Uliginosus Lotus japonicus Gifu Lotus Uliginosus Lotus Uliginosus Lotus Filicaulis Lotus Burtii Lotus Glaber Lotus Uliginosus Lotus japonicus Gifu NA Lotus Creticus Lotus Corniculatus Lotus Creticus Lotus Filicaulis Lotus Corniculatus Lotus Uliginosus Lotus Creticus Lotus japonicus MG26 Lotus japonicus Gifu Lotus Corniculatus Lotus Filicaulis Lotus japonicus Gifu NA Lotus Filicaulis Lotus japonicus MG28 Lotus Glaber Lotus Burtii Lotus Filicaulis Lotus japonicus Gifu Lotus japonicus MG20 Lotus Filicaulis NA Lotus Uliginosus Lotus Creticus Lotus Filicaulis Lotus japonicus MG30 Lotus Creticus Lotus Corniculatus Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus MG23 Lotus Filicaulis Lotus japonicus Gifu Lotus japonicus MG29 Lotus Filicaulis Lotus Filicaulis Lotus Burtii Lotus japonicus Gifu Lotus Filicaulis Lotus Corniculatus Lotus Corniculatus Lotus Glaber NA NA Lotus Uliginosus Lotus Corniculatus Lotus japonicus MG31 Lotus Creticus Lotus Uliginosus Lotus Burtii Lotus Corniculatus Lotus japonicus Gifu Lotus Burtii Lotus japonicus Gifu Lotus Glaber Lotus Burtii Lotus Creticus Lotus Glaber Lotus Glaber NA NA Lotus Filicaulis Lotus Creticus Lotus japonicus MG22 Lotus Corniculatus Lotus Creticus Lotus Burtii Lotus Glaber Lotus Corniculatus Lotus japonicus MG24 Lotus japonicus MG21 Lotus Burtii Lotus Burtii Lotus Corniculatus Lotus Glaber Lotus japonicus Gifu Lotus Glaber Substrate (hydroponic, soil..) soil soil soil soil NA soil soil soil soil soil soil soil soil NA soil soil NA soil soil soil soil soil soil soil soil soil soil soil NA soil soil soil soil soil soil soil soil soil soil soil soil NA soil soil soil soil soil soil soil soil NA soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil NA 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 Tray-No 48 20 46 23 51 33 16 35 35 34 15 39 17 63 27 21 6 38 26 55 8 34 8 31 14 43 7 23 5 54 44 38 25 17 40 21 10 7 27 10 14 5 26 42 60 13 9 39 9 15 4 56 31 42 20 37 43 40 30 57 16 24 58 48 32 52 46 47 28 11 11 3 6 18 33 36 32 24 29 18 29 36 45 44 19 22 37 22 3 4 41 47 41 12 53 51 28 49 19 25 45 30 50 12 13 59 Treatment (light, fertilzer...) 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 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 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 NA BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 NA BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 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 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 Vial-ID 96 79 84 2 mm 6 94 18 74 68 88 3 5 mm 26 29 bl 36 20 4 46 12 7 50 82 27 1 41 bl 93 72 92 53 61 9 85 19 40 65 58 43 bl 59 21 34 76 52 42 13 49 bl 10 89 60 23 86 66 48 44 16 55 47 22 57 56 81 45 51 71 64 25 mm bl 11 62 24 95 8 77 67 38 80 39 33 73 91 30 35 mm 97 54 90 15 70 87 75 32 63 17 14 78 83 69 31 37 28 GMD Metabolite Id Metabolite name class MPIMP Metabolite Metabolite isotopomer Metabolite stereoisomer Metabolite formula InChI Metabolite CAS ChEBI KEGG MapMan e2effb06-3464-45c5-a153-008bfdfed751 Glucopyranoside, 1-O-methyl-, beta-D- Sugar (O-Methyl) M000238 101 DL- C7H14O6 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3 709-50-2 ChEBI:113524 C03619 Methyl-beta-D-glucoside 72.35453 16.87844 12.30565 2.376322 41.48968 1.083651 88.84153 9.37403 7.740555 9.509859 49.0809 1.502435 2.798553 9.245018 21.07165 13.66913 24.52482 7.559054 2.239264 5.565403 2.266042 2.368143 88.42999 15.2875 9.883862 1.439968 5.35949 76.60391 8.376049 75.84016 91.37955 5.943701 2.259434 46.27345 8.588034 10.18985 4.273724 100 13.17992 81.1757 6.854784 30.84715 8.106054 83.30522 8.125266 5.804986 79.80519 0.8502337 43.46875 86.36876 5.263756 45.80231 4.872099 10.29341 6.511122 5.36178 91.3007 4.315632 7.769465 91.52834 99.6804 13.27376 3.844593 83.71399 4.757772 4.414196 13.25074 59.33424 1.963864 4.106042 6.612916 61.60347 1.578094 7.853975 8.468949 7.173762 14.58217 5.485339 19.90533 9.118397 71.06499 7.467012 16.96776 52.42956 92.08079 49.51933 13.0313 9.332704 40.2252 8.062856 17.27028 4.270738 9.122072 7.212384 9.859819 13.55055 6.090217 17.03318 5.372987 9.939305 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 0.4561476 4.221981 0.4457434 9.86068 7.174689 0.6411359 3.749055 1.038038 1.549538 3.048467 7.721361 1.699319 15.25391 10.44028 4.606961 3.891771 14.38895 1.363732 2.764866 4.132791 7.106343 1.257629 9.814595 1.92295 4.180865 3.026674 9.078907 4.047155 13.76253 2.1078 1.167147 1.627148 2.272403 11.53763 1.292519 8.513453 9.006027 7.454102 1.701947 14.10705 7.892085 48.4716 3.605258 1.809922 1.120956 3.559248 5.039566 1.528485 8.950982 10.8404 44.52014 0.9057056 4.729575 0.4578325 2.57712 7.211282 0.8089164 1.768014 8.745021 2.550255 4.022185 2.296256 0.4051245 0.4339046 9.159551 0.7693048 0.876695 0.9218698 2.648018 4.81339 20.47092 68.25577 52.69252 2.468289 1.36329 4.701323 0.8507491 8.74217 0.9715125 11.86314 7.976455 2.100395 1.063274 1.056017 9.113717 12.55083 1.50234 1.956813 51.85928 100 2.326873 1.02175 4.428257 5.977967 1.007483 0.7498682 13.93554 0.7209695 9.269323 5.45927 1.13525 1.505027 0.7099756 19.35176 12.10321 4.716227 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 73.3307 33.04585 49.93453 39.04938 59.42673 88.81563 84.32549 83.62432 60.43328 24.15178 25.81081 54.73277 63.04853 82.39333 61.09393 41.41572 100 48.43723 72.68412 63.77407 44.73265 32.32993 40.02916 86853840-8490-4c46-9a98-0493810bcbc2 Gulonic acid Acid (Hexonic) M000598 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m1/s1 C00817 gulonate 3.587069 19.37785 25.39492 6.188036 5.978537 3.803748 16.87166 59.53916 20.16717 9.17548 6.782232 3.726953 7.600467 13.46247 8.695741 10.54187 5.55175 66.83093 7.278298 7.095294 5.724965 28.6425 4.863927 4.167784 21.50865 3.722273 40.58801 5.105736 11.1498 16.64372 6.777105 5.709208 5.627176 19.76459 9.174136 10.31651 73.34804 13.13644 9.520575 55.18402 11.8239 23.72013 15.61406 7.68439 8.800614 7.139378 11.64153 13.85108 6.283046 25.60093 21.00014 59.1106 12.81384 16.8176 60.10962 11.91116 14.32509 10.70031 25.99545 47.36628 10.16775 56.87284 6.886521 11.89643 6.550768 14.48268 11.47147 7.238917 9.279007 55.32154 64.09338 20.3636 31.4183 17.33661 6.170568 64.42928 3.927092 10.43869 7.297484 42.33842 10.07848 6.944808 15.18041 100 7.492292 42.85102 2.479475 16.49216 11.91093 12.11276 82.56139 29.01969 51.63047 3.094035 19.78115 13.20253 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 0.4271369 0.6350825 0.5462363 1.645598 97.61452 0.3894763 0.3186616 0.347189 0.3025871 0.6239632 1.233619 1.571 1.67339 1.414806 0.6904156 1.081155 0.9405871 0.3373185 0.7403197 0.5950126 0.203235 3.056659 0.6129439 0.592738 0.7760277 0.9118778 0.4897939 0.1465572 0.5363816 0.1447514 0.3876142 0.4455861 2.818626 0.3050341 0.1824888 0.5933618 0.1741456 0.5205507 0.6937851 0.7399327 0.1614344 0.3692263 0.4815077 0.5442156 0.6286986 0.2565569 0.4689354 1.811292 0.8796487 0.7062063 0.2452158 0.2942436 0.6856182 0.3512138 0.4455441 0.1521685 1.022531 0.5578936 0.8026904 0.7202269 0.5091342 0.2726702 1.099988 0.3874527 0.6240832 0.1346921 0.6101305 100 0.7051477 0.279036 0.3153828 0.160929 1.670208 0.3788255 0.6637468 0.803647 0.6077489 0.7094991 0.2606079 0.349501 0.250147 0.9734961 0.1456637 92.61983 0.3792608 0.4837757 0.9416939 0.2441804 0.6600406 0.1261576 0.1174852 0.4066109 0.5901425 0.4036256 0.3953069 0.7084574 0.3924554 0.1625076 0.4279722 1.418064 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 1.173362 1.207484 1.028918 0.6775121 54.16277 0.5809906 1.675483 2.511978 1.14356 0.469072 0.4777497 0.5105134 1.142916 52.90421 0.8612438 0.7405264 0.5651906 1.418182 1.520111 0.5271405 1.403441 0.6325591 1.675371 1.785128 1.771687 1.406914 0.7145705 0.8441933 1.632489 1.934805 1.73894 1.609099 0.901812 0.7986909 1.387735 0.5812281 1.660084 3.436409 0.5161237 2.621035 1.543772 0.8089812 1.521965 1.982923 0.6118313 2.045485 1.413356 1.061555 0.3403197 3.22969 0.7502335 0.3666151 1.053637 1.017367 0.4230593 0.9161412 3.64571 0.5009384 1.619116 3.491001 2.89162 0.8406519 0.5662019 1.344568 1.049417 0.3840764 0.5426204 100 0.4705841 0.3829136 1.327894 0.1535444 1.223999 1.347925 1.061738 0.9831865 0.3747623 0.5177383 1.716452 1.246896 1.079087 2.443762 2.169768 61.50543 1.433205 0.4527561 0.8588135 0.3833705 0.472726 0.4875152 1.092556 1.722278 2.234692 1.121469 1.035241 1.525542 1.20119 0.9407678 0.6150258 0.8346453 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 94.30894 91.91759 95.08197 95.5519 94.38568 96.34551 95.39474 97.97298 92.8 95.2381 96.82805 92.65176 100 94.38568 92.94872 92.06349 94.38568 95.86777 96.18574 95.70957 94.77124 96.66666 98.47198 90.90909 91.33858 91.0518 94.30894 94.61664 94.38568 90.90909 92.50399 94.61664 94.46254 93.54839 98.13875 94.61664 96.66666 93.54839 98.97611 97.6431 99.31507 94.38568 91.77215 95.2381 94.30894 92.50399 92.8 96.50582 96.82805 92.94872 94.38568 91.33858 95.5519 92.06349 96.34551 96.18574 94.30894 92.20985 94.61664 94.30894 92.8 95.39474 94.46254 96.02649 92.35669 94.00324 100 97.31544 91.48265 93.54839 92.06349 94.38568 94.38568 94.46254 95.86777 92.8 95.39474 91.19497 90.34268 92.94872 96.66666 94.92635 98.47198 93.24759 91.33858 98.47198 91.0518 94.30894 94.38568 94.38568 91.77215 95.5519 91.33858 96.82805 96.82805 90.48362 95.2381 93.54839 93.09792 95.08197 96.18574 91.48265 91.33858 90.625 91.19497 92.8 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 1.158881 1.421991 2.371268 0.9848601 58.04112 0.9549565 0.9561246 1.168946 1.622602 1.271752 0.6027532 0.7255916 0.5869749 100 1.733716 1.20294 0.01260549 1.624917 2.35758 1.188972 1.272652 0.3425201 0.6576713 1.008232 2.367557 3.091761 0.4487148 1.664862 0.01344317 1.116825 0.892626 0.8433112 0.9732154 2.171812 0.81003 0.5950653 2.349267 1.527949 1.554564 1.356353 1.359154 1.07351 2.78856 2.662369 1.78011 1.407295 0.846907 1.172025 1.379496 0.08642931 0.5133163 0.8840465 1.117223 2.664574 1.026893 1.045895 1.756681 1.427579 1.765133 0.7247779 1.085636 2.439427 0.9711571 1.352805 1.535439 1.210185 1.035649 0.6021188 1.38799 2.122198 70.73058 0.659456 1.23987 3.797216 0.6864429 0.4011841 1.247666 0.9617367 1.505287 1.330661 1.480385 2.077325 1.574712 0.9284511 1.526308 2.795158 57.49788 0.04944342 1.400692 0.4859406 1.713857 1.220326 0.7242894 1.192158 3.133922 1.342127 1.650106 1.655297 1.427423 1.403247 0.884149 3.678493 1.703728 2.477183 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 39.37472 25.62545 33.86553 2.754669 16.50554 2.379988 36.69485 52.40453 38.36355 50.55903 23.62597 3.088513 2.383536 16.36649 58.2332 33.55865 0.232822 43.2333 59.08364 3.666565 67.74615 71.6059 100 44.19982 27.46844 52.57193 5.301737 53.87105 0.301116 22.60265 36.64433 27.6867 49.15915 23.89429 62.052 25.37489 42.31528 63.34317 15.43305 22.83919 69.94395 1.791212 30.81645 39.43647 80.00097 36.85332 50.18323 52.87068 58.13675 37.22099 0.6731855 55.56078 26.49804 34.95964 80.82896 25.02113 22.65907 81.94773 25.1859 40.19744 33.25644 73.99669 61.34748 31.37902 23.9107 25.39312 83.87968 46.60225 31.53372 14.22365 41.86895 13.1408 0.06744091 80.18287 17.22052 26.9774 60.83948 36.92998 36.81155 28.59429 44.21067 28.7812 49.5896 40.47149 37.11461 27.00206 27.80713 54.87212 15.16307 43.65534 26.66142 39.92873 44.99366 24.08734 38.3777 36.92479 17.28765 42.75124 47.15593 41.45988 27.96187 42.19062 33.31404 52.03418 38.87828 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 0.3825536 1.605105 1.236635 0.6553107 52.97242 0.645843 0.4019374 2.25366 1.043212 0.9270908 0.5025305 0.6457813 0.6086472 100 1.390695 1.370463 1.71675 2.324016 0.7105567 0.471692 0.3290624 0.4765413 2.250832 1.034686 1.855909 0.5235955 1.581737 0.3816469 0.4333218 0.2671827 2.272758 0.663335 0.3775743 0.3974219 3.234051 1.044654 1.021095 1.454361 0.4396489 1.17147 1.829564 1.681476 1.138869 1.684225 1.377179 1.562405 1.558477 0.3466884 0.3600267 1.472877 2.083397 0.3243226 1.28476 0.698823 0.383124 1.459812 0.8819699 0.4840182 1.689321 1.05547 1.160031 1.133802 0.7840014 2.102598 0.4660353 0.8779419 0.8359485 61.04492 0.5096841 0.8440463 2.49174 0.31046 0.2114495 1.160825 0.4028982 0.6909077 1.02742 1.052215 1.087547 0.8532638 0.1908878 1.258803 1.140432 41.48614 2.097342 0.5531055 0.8143306 0.6810215 0.3878615 0.7155263 1.593186 0.9103312 1.479409 1.855435 1.094908 1.192055 0.3900056 1.258819 1.841633 1.610329 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate 0.1572052 9.308762 7.97442 1.036058 7.818999 1.909328 0.1703534 22.21646 4.4071 84.25369 0.1629119 1.340083 1.643536 11.56639 7.148505 5.158815 4.904143 23.82546 1.595653 10.53466 0.7317538 0.7096763 1.385707 8.573968 18.1329 2.14361 10.06881 0.1578692 79.94713 0.150413 1.652161 50.83617 0.9945074 0.2026283 30.49992 13.06137 91.74265 0.75192 16.13682 0.9457515 21.49218 3.804185 4.657738 1.32254 10.67365 19.83675 1.198333 0.6722589 0.1602084 0.7049407 23.80301 0.1013971 38.05995 16.22792 16.99305 14.84206 0.8079993 15.84931 22.9726 0.8584014 0.7617891 7.602877 16.17801 1.808078 100 61.20508 4.528391 6.768691 0.5819092 80.25394 20.50843 0.1026195 1.078714 4.355292 36.00273 9.97038 6.405802 11.0916 4.509606 3.92251 0.112397 6.347213 5.338119 4.848555 1.322399 0.1796335 5.678352 53.40562 0.2310791 4.652875 5.218675 92.60693 19.82144 15.11672 4.45941 6.886341 65.26157 2.94022 12.20434 5.606041 379e5588-b955-4c35-88e0-21e7df38de0e Octadecane, n- Alkane M000539 101 n- C18H38 InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 593-45-3 ChEBI:32926 C19641 6.758698 6.958971 6.245428 11.76821 70.20834 8.116957 6.569213 8.774993 7.763276 11.78208 8.041738 9.469468 10.96158 100 11.56888 10.43859 11.787 7.693858 9.098124 13.14019 7.084301 7.841953 10.93043 7.40676 5.94676 11.2142 8.405517 10.19343 15.4112 7.072853 7.362759 6.640415 6.549694 7.841717 9.947612 12.51848 8.747231 8.261274 7.680951 7.350279 9.357838 63.98352 7.966723 8.242385 11.49012 5.615127 6.319493 7.427481 7.868043 7.291977 34.66418 8.308644 10.2319 6.397391 7.778922 11.87709 7.039439 10.39169 9.784912 9.51816 7.418729 7.669936 7.632863 6.919587 9.440073 7.06997 8.807637 6.735847 7.16017 8.009449 10.51508 51.38277 24.86396 7.147552 8.327802 7.264431 8.00841 8.775256 6.071318 9.234636 8.791972 8.868218 9.882091 9.383447 7.430228 8.171209 10.49118 7.384169 58.66029 62.04559 6.510779 10.69578 18.38681 7.093142 10.31624 7.906649 14.08626 10.20383 7.696391 9.744685 6.46913 5.991029 7.788686 10.54721 9.619103 22.58482 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 3.791031 16.43949 5.600043 5.244939 23.80718 4.508175 5.212289 2.601461 4.13761 11.84478 11.75208 17.2782 1.746054 11.09091 7.911153 13.50645 10.09313 6.673055 12.77681 15.89295 0.8759062 4.511288 2.692387 14.8319 19.53391 13.30361 8.926764 3.70819 15.11382 4.857887 1.473519 9.435796 3.406422 5.86605 3.758698 11.7927 1.995917 11.02551 19.11851 6.774209 2.557629 10.66088 3.00579 3.825264 9.690457 4.5987 1.682123 17.83059 8.449203 16.62588 4.409104 3.756626 9.123033 5.644235 18.90715 0.7604304 15.67568 10.20538 19.58855 18.79924 12.00686 7.591915 27.55795 8.064845 20.73291 1.568738 5.208745 100 1.98906 4.628424 5.99824 2.690623 10.97818 4.846986 13.1226 29.54738 7.366678 17.33243 10.1161 5.967869 4.91558 10.87818 2.526896 71.05963 2.973301 5.72069 16.52554 7.175876 6.661448 1.227486 0.9604253 10.38214 20.60202 7.174561 7.906432 12.18637 5.818437 3.179536 7.259081 17.99123 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 3.665942 3.574308 3.375567 5.175893 31.51582 6.733147 5.082885 7.593031 4.327165 4.835196 5.517212 4.788809 6.103219 100 5.098585 6.69895 3.58704 4.409574 4.200192 12.06274 2.053282 5.733463 3.276477 2.793284 6.544717 5.533902 2.308059 6.316265 2.981893 5.556153 4.014801 3.581478 5.202693 4.099593 4.848331 4.774409 2.136205 2.723562 6.509949 2.923556 3.272925 28.44295 7.348696 4.326244 13.86563 5.250571 1.792701 6.389076 2.169009 2.417363 3.058921 8.813196 7.755467 4.475585 6.35554 5.617169 3.860758 5.047296 4.734626 9.835345 2.565842 5.34657 8.271643 3.943427 3.951563 4.900625 5.304446 3.645843 5.776661 7.75509 2.437779 10.16126 4.46067 5.085822 3.762513 4.521501 6.510689 3.758119 3.912338 3.431752 3.879464 4.390176 5.373137 4.546804 2.63768 3.288638 7.674688 10.38259 11.98021 10.43942 2.791574 4.177343 10.2009 3.04005 7.365127 5.458909 6.625948 5.937773 5.117855 5.214694 3.183938 4.796135 4.65022 2.323735 2.234944 24.91957 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 0.4052968 0.6236915 0.5921221 0.5955629 77.27559 0.2126648 0.3783593 0.3277056 0.3982466 0.5373933 0.2099881 1.160921 1.161865 100 0.2402804 0.5206444 0.5321515 0.1958256 0.6640733 0.2248308 1.257051 0.8600332 0.07534637 0.6163805 0.4438981 0.4231309 0.2534247 0.3119058 0.3715633 0.4162298 0.2990428 0.3833994 0.3425027 0.2935591 0.4359837 0.2398989 0.4167692 0.1029849 0.8240579 0.5419077 0.2820837 0.2591338 0.7318557 0.10418 0.3192445 0.2540459 0.1758541 0.6546513 0.2208672 0.2726197 0.2209088 0.2291735 0.3640733 0.4911058 0.1571736 0.2207312 0.2097681 0.3067046 0.259182 0.09737204 0.1581396 0.5414115 0.2658872 0.1754423 0.3849997 0.264989 0.174108 81.1836 0.4918245 0.410675 0.2583376 0.7153795 0.3484312 0.6671492 0.3507655 0.2761747 0.8087749 0.278154 0.2460378 0.3937606 0.3295836 0.2520755 0.1940507 97.24535 0.1802844 0.2473478 0.3390786 0.2794379 0.5173993 0.3829247 0.6345499 0.4232743 0.2259815 0.5115778 0.5293134 0.7290536 0.4059142 0.2197242 0.3900475 0.3923034 8b3e4da7-f3b0-4972-a315-2e387071737f Caffeic acid, trans- Acid (Phenylpropanoic) M000649 101 E- C9H8O4 InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ 331-39-5 ChEBI:16433 C01197 Caffeate 1.46621 1.522761 63.78488 1.122259 2.679007 0.8330509 1.057877 100 1.459665 3.469834 3.13236 0.8991134 1.540594 3.267396 2.838382 0.871642 0.8665093 0.9617589 1.161063 3.492145 3.34437 1.422063 2.970277 1.293606 2.941778 1.191793 2.771013 2.440607 0.6629536 1.292614 3.078501 5.18179 3.044998 1.365271 1.300836 2.689062 3.056459 1.780717 1.700408 1.438364 3.183015 69.92661 2.817855 1.154464 2.47181 1.559109 1.393302 1.851628 0.7522705 1.200743 68.47222 0.817902 1.038751 1.841218 2.821166 2.743257 1.375959 1.622726 2.484289 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 1.009424 0.4783327 1.187249 2.370065 61.81345 1.661358 0.4359501 3.232711 1.615071 5.790713 0.5221084 2.85014 1.754039 100 2.332876 1.806784 1.075729 2.100917 2.615967 1.381487 1.361108 0.7700719 0.9840856 0.5490938 3.984188 1.239291 4.014382 0.6136589 4.091381 0.7026267 0.7048247 4.193414 1.972065 1.490259 1.06075 2.815732 5.957881 0.1720692 1.441977 0.5144219 1.782565 1.861285 1.128327 0.3156576 4.300437 1.560431 0.4971952 1.332098 1.016743 1.154132 2.301092 1.220281 5.66545 3.343036 0.887068 2.902578 0.3457176 2.166233 2.642448 0.8083144 0.4072459 0.7728577 2.92348 1.379811 4.402603 3.264606 0.9441427 74.28117 1.177999 5.457479 1.126385 0.9288932 0.9453578 1.763743 3.207458 3.234561 0.9537042 5.788416 1.484486 1.193794 0.514835 2.350944 0.8969316 66.83147 1.123232 1.415707 3.758739 3.017137 1.432853 1.721208 0.6262643 7.936321 1.941094 3.454487 1.457591 0.7859668 4.576917 0.3228678 2.934417 4.146633 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 17.15207 6.118791 6.68865 2.620941 75.19947 1.482422 14.17653 6.71462 7.454078 14.77623 8.28297 2.229831 2.605319 8.639557 8.087779 8.961033 10.69325 2.458913 11.35025 6.565297 7.664405 3.918717 6.780547 9.445061 3.306333 5.881572 14.60114 12.06432 14.81353 4.546836 11.7804 8.040808 8.016477 10.12101 6.945036 10.28476 8.089585 12.27174 7.170996 10.9152 14.54378 7.26589 5.107381 5.671124 7.241225 5.952522 12.6621 8.899396 4.831877 9.655765 6.447186 10.48277 15.82281 14.27033 7.73239 5.591784 10.10534 8.627372 6.4405 6.960582 7.406345 10.9908 4.400812 13.49499 8.709667 10.13881 100 5.798458 11.6487 11.12238 14.57089 7.408199 6.298185 13.39559 5.777385 6.764089 5.09313 13.67344 7.616942 10.57841 7.540329 9.191927 97.18262 4.563768 7.737192 9.72709 13.43128 7.514979 7.382742 17.74711 10.52623 7.781618 6.653845 8.208004 7.020052 15.81537 12.85467 7.002087 11.75658 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 14.51301 5.971396 9.473661 18.14028 76.3168 15.63194 11.74097 41.72667 22.45129 87.69773 14.20024 24.56109 16.18645 85.77809 28.76721 20.68946 9.805583 29.35924 19.52468 20.49619 8.520507 5.439709 10.74538 6.934718 37.15939 16.18077 58.21614 13.26775 59.85019 12.50431 11.17276 39.40122 7.53975 26.25098 16.2597 41.87351 92.95773 4.518979 24.14214 5.65247 22.26927 12.72325 19.79444 9.039093 60.51038 24.48631 10.47261 5.039789 14.53447 8.307723 30.65236 13.74934 88.50863 25.4743 11.22956 29.28383 5.698236 27.32656 29.31003 7.609164 7.980414 8.68709 32.71208 13.58288 55.94399 59.67958 13.88758 48.49309 8.511321 83.90729 15.27179 15.11952 3.143328 22.63009 17.75767 31.35648 9.137272 66.26122 16.56209 14.87726 7.44332 27.21295 9.710567 73.29173 12.29377 26.72381 25.29094 44.99271 20.1964 20.29844 13.04908 100 19.66387 40.99844 21.32196 7.543356 63.37582 7.698316 36.77872 28.82036 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 14.77754 22.06575 24.08115 8.139582 66.31623 9.931593 15.01488 22.72585 38.29034 31.90209 32.2477 10.13368 8.676879 2.705136 17.38981 33.60478 22.22547 14.77116 8.186161 26.67687 12.2916 16.46299 5.697792 27.98839 13.03763 4.494386 33.71834 18.56746 72.04819 24.35925 13.5852 45.95088 16.35458 17.54301 13.84252 29.77054 30.18245 12.17068 24.97626 12.72373 15.75088 15.40986 38.12525 12.00471 37.24374 19.87996 6.356832 17.34914 19.67576 8.256241 17.97285 18.13982 43.22899 21.79594 27.40437 22.28579 14.38647 28.29272 16.62723 12.15402 11.22789 25.76267 23.38669 9.721637 100 28.25696 29.22488 82.47428 16.6889 47.2794 17.69149 13.83414 19.03993 32.78697 63.10455 35.23964 23.08514 23.71457 15.95844 39.09008 16.15306 25.54704 18.66752 55.06574 8.940604 22.23919 41.36289 62.40552 19.20687 33.41536 16.21064 44.13083 22.74068 14.73803 46.35898 29.40949 57.17098 15.94761 32.40157 18.0577 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 13.51869 12.22042 9.336306 6.164703 79.29317 4.111904 11.73149 5.343613 4.208082 5.396512 3.939193 3.32005 3.935559 0.6704926 2.984674 3.200759 0.8727982 7.697121 16.36718 5.410657 0.498522 1.419563 2.089872 46.45672 11.04198 4.912382 6.336216 2.187133 1.010338 12.53108 2.009128 9.194418 17.69194 2.683554 3.264185 3.916367 19.4732 1.233785 2.271807 80.19783 0.73 45.14508 19.56303 4.705503 5.160313 16.71303 1.839488 8.636974 23.00855 0.1575163 2.507521 3.878521 52.15442 15.08198 6.763285 2.345114 0.5069991 1.338583 3.124957 61.39537 0.6939898 15.73567 59.84568 64.82373 12.28343 0.7406115 16.1429 2.18837 1.305433 2.040128 100 0.5812329 0.8271176 1.810568 19.05592 2.80364 1.129551 4.300321 2.998531 2.76488 6.091406 1.265828 8.147369 4.047664 9.798728 3.154485 4.685085 84.25398 0.4166836 33.78537 5.137892 3.690167 1.751814 5.071389 2.701291 7.9278 3.545409 4.668775 4.395905 4.185573 9.984258 3.279248 6.01305 2.477615 4.579244 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 5.853701 5.38388 3.669342 6.077703 76.66031 3.594666 4.996964 1.809847 2.06353 1.886072 1.967636 3.990802 3.545642 0.1971665 1.595551 1.464102 3.106604 6.485573 4.443316 0.6841552 2.116423 3.562439 19.99671 4.622484 1.80859 6.062277 0.9772248 5.992277 1.383517 5.046597 7.126617 2.320171 4.295511 1.59283 7.266658 0.6760769 1.811411 28.579 0.5817254 16.23037 7.06783 1.495699 2.060737 6.876294 1.002301 2.833207 9.400149 2.674494 1.697741 18.73082 5.772337 3.106015 1.435679 0.4527557 1.012836 1.414913 23.0275 0.6784508 6.437471 21.47765 21.91643 5.248901 0.7031756 7.024147 1.591765 0.9345175 1.162807 100 2.760013 1.232527 7.809471 1.13729 2.552269 1.775887 1.523395 1.26611 2.732822 0.5533993 3.984982 2.179949 4.987258 2.019704 2.251102 76.31516 15.84961 2.363543 1.689031 1.387197 2.233816 1.299662 2.939914 2.042493 2.098272 1.679375 1.713024 4.438135 2.083012 2.774106 0.8581235 2.346206 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 65.39728 95.53573 100 51.2736 91.96827 37.92979 47.19202 31.45811 27.74696 62.27227 30.99402 42.56615 48.31094 7.739189 29.84886 24.21043 76.75127 34.72807 57.18516 67.77774 54.70974 64.68005 19.72879 73.33052 28.73945 42.08774 45.95031 51.18114 54.89766 42.85741 23.54157 31.53675 77.14581 39.85939 41.79601 55.82499 47.61923 26.10385 67.57596 33.73217 35.20169 79.03956 21.94345 17.29018 56.50253 23.10519 21.19226 57.22183 39.03612 27.52556 42.27676 43.16947 26.53861 95.39091 54.00359 26.72943 31.65216 67.89067 32.89789 22.75969 33.33828 86.48171 56.30123 13.87694 43.58533 30.2322 31.37655 65.55528 59.51145 34.86588 39.88672 74.87912 36.53838 25.82419 38.47387 39.87986 89.02212 40.26537 62.99166 24.62214 32.33543 24.15622 68.07997 61.83348 27.62438 46.37024 28.7569 43.95299 28.71831 31.28152 72.12933 30.64297 16.54062 25.31902 26.23767 85.01405 63.69834 67.13968 46.16757 24.38356 565ff3af-8afa-4ee9-9fc4-6b119784a5bb Uric acid Purine M000699 101 C5H4N4O3 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 69-93-2 ChEBI:17775 C00366 urate 33.69523 25.90061 23.73549 17.35682 63.83769 10.49072 33.88977 20.79953 16.92485 17.45286 23.89546 16.15642 19.40718 97.29552 12.42241 13.28772 17.83241 28.27256 16.33777 19.05366 13.53573 17.82478 15.9339 26.73748 19.15327 13.39474 13.83172 34.85457 19.74889 36.06086 19.1214 17.24498 15.59072 22.15546 27.42206 14.51428 15.57146 28.92143 12.06241 21.70416 30.16207 14.07027 17.65868 20.34814 20.55663 22.82799 18.53081 17.7055 23.98775 28.41986 28.31949 24.09356 15.70139 11.36874 21.45947 16.72903 31.71717 20.36879 25.75762 27.99109 26.77292 26.47652 18.37063 17.58134 22.80174 14.557 13.46597 100 17.45438 15.48296 27.63872 9.776956 18.83035 16.59385 23.1828 16.81563 14.93136 10.57059 19.40586 18.10884 30.3905 13.9483 16.50544 92.88459 22.30367 23.28657 16.82779 21.36925 24.41411 14.94473 17.74958 16.38575 20.45921 18.99901 18.22018 24.23065 19.50204 14.96379 14.98056 12.49075 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 8.532829 1.992975 7.160322 5.183531 57.81893 7.41757 2.776173 7.579429 6.32477 8.045071 1.985216 10.8718 3.256649 100 7.384823 6.712781 8.216978 5.377222 12.81431 0.7766908 5.746764 0.3543864 5.733912 1.126932 9.386584 5.487158 6.900702 6.236544 6.72214 4.089248 2.176343 8.573881 5.350274 1.080602 0.2436222 5.761508 0.461294 2.872821 4.084718 7.365053 16.76969 1.506613 1.119819 6.643208 0.5023378 1.224378 7.911266 5.346353 7.454198 4.094175 9.051609 7.349116 8.433578 3.78076 8.231726 2.213289 4.16976 10.21402 7.979976 4.532245 7.253356 10.04715 10.39232 3.917396 2.007906 1.484915 6.643082 3.643663 8.02808 4.767459 7.067061 2.848252 4.755876 2.083201 4.780247 6.32184 11.12963 11.27114 1.717324 2.809677 10.58042 5.381139 7.644236 5.192925 9.984283 15.81336 1.415091 9.936412 9.228078 6.742866 12.2399 2.492347 5.140536 6.251128 3.373205 7.558941 1.661013 1.982547 19.11978 c3a81166-85f4-4d25-8fb9-714897037227 Erythronic acid-1,4-lactone Acid (Hydroxy, lactone) M000597 101 C4H6O4 InChI=1S/C4H6O4/c5-2-1-8-4(7)3(2)6/h2-3,5-6H,1H2/t2-,3-/m1/s1 ChEBI:290972 38.35533 18.9687 24.84448 53.92542 24.88456 54.26809 51.45895 30.36935 35.57132 26.4033 34.1713 60.48252 43.88866 35.46482 100 38.41391 36.328 39.28277 27.54608 37.92797 28.06607 39.77909 17.56863 49.38545 16.56835 39.05123 93.3196 46.83178 33.51346 36.27248 45.98102 52.10611 57.24466 45.05317 35.29289 39.81872 57.82812 20.72681 28.01892 29.80666 37.11217 36.0312 27.87818 38.23278 49.99659 51.96603 43.65968 75.39481 27.76073 28.28972 20.0964 29.53838 52.5766 40.58015 42.91973 35.35692 56.9655 27.59874 38.45105 22.94596 25.6314 26.22232 30.44595 19.29445 37.84047 28.16745 47.75051 54.21416 84.25175 47.68359 62.37502 34.72546 36.06116 22.45948 27.24259 25.23042 30.8577 28.4064 32.13152 35.3046 21.42965 42.27771 31.29802 39.0892 33.66433 40.20485 53.68734 43.52332 51.55349 36.91786 64.18254 52.98384 38.58078 52.44729 24.34238 22.5645 54.25015 45.81425 50.19798 28.87708 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 8.082201 5.063041 70.38163 13.65408 66.21888 6.280056 12.48199 59.39525 5.947575 7.862334 22.38595 12.51139 10.41867 13.80293 21.61908 88.78763 100 76.90355 14.38681 13.91625 24.631 13.59352 17.65961 64.50095 14.98271 82.57993 68.72221 14.6846 85.56463 55.26094 14.05198 75.35654 89.40758 9.695259 58.60418 16.51714 11.94308 99.19897 9.733335 7.15956 19.15948 19.25649 9.404267 20.5186 9.113328 10.28762 15.11878 13.17243 11.72719 30.55298 14.15203 29.17802 13.89035 16.13075 19.04447 16.88136 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 13.20124 4.505298 8.299727 12.83786 100 6.96942 11.55403 23.20116 12.24591 6.19569 8.568522 6.25774 19.50243 20.20873 16.9239 12.97152 10.49887 8.784151 8.850135 6.530485 5.351772 3.440546 11.81714 4.958951 14.03201 5.935263 16.72752 14.30632 4.170433 10.98457 16.15858 15.36185 5.68851 13.4647 9.459861 15.19664 24.71028 4.445923 6.846171 4.753047 9.883882 10.69443 14.3729 11.63642 15.53211 17.31201 12.92625 3.031795 8.449498 3.949009 9.585739 11.3593 11.40195 14.31817 7.419244 26.60136 4.814606 11.48892 5.790105 3.854225 4.544624 7.900901 5.855133 8.769341 4.305934 16.59503 18.81927 89.21341 5.692851 18.6179 9.52431 10.50181 1.932419 11.93972 2.903567 10.07972 5.807357 12.73388 6.104804 7.472445 8.269297 12.63779 8.177899 81.44353 11.93322 12.73812 12.82854 7.212038 12.93512 13.71815 18.21159 15.78497 10.76188 15.33712 9.652358 6.045052 6.337545 10.10046 19.79563 13.19074 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 21.36521 19.35151 20.26097 25.65698 72.26083 23.58898 20.71878 19.70377 14.93078 22.09851 21.99175 24.66569 19.24029 97.48692 22.52454 31.2797 14.41201 21.57964 21.73939 32.91138 21.01107 17.32607 20.17114 14.28636 18.5404 33.283 22.55939 26.14974 18.84432 18.43955 21.29078 18.85535 14.84171 18.41573 15.78444 24.79401 16.71291 22.13532 17.51869 13.56465 22.02015 100 15.48881 13.63387 31.71703 13.79747 14.50636 18.7124 15.95219 11.68089 42.22003 24.30443 24.03976 23.8039 20.97587 23.39453 19.75748 20.2213 24.46281 15.2327 17.36075 20.83867 28.69522 20.80869 17.81244 16.45184 32.08382 20.55389 19.68739 15.71824 17.73105 41.76878 28.37211 19.59562 19.8562 17.7431 17.81077 20.82991 17.43848 19.31295 27.03646 13.45712 24.93091 24.76678 16.34451 20.11573 25.80203 22.81947 53.1134 79.51175 14.74155 26.5222 31.52456 15.89824 24.0334 13.22441 25.00942 23.56103 22.14751 20.04319 15.96837 20.20952 15.37001 21.3858 19.66343 48.50454 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 7.916458 14.40512 94.82894 10.7157 11.32192 10.86313 9.84658 12.34967 5.563814 13.58158 13.82867 12.57758 7.496984 10.25285 12.16169 23.12247 11.03931 9.049582 14.74096 14.15681 12.48135 18.49905 12.00798 9.792378 8.8994 9.072158 15.69135 100 7.72753 10.41908 9.520278 7.749963 96.27061 12.00706 20.87593 10.30114 18.55151 9.864987 8.752932 11.07384 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 0.04440892 0.1335468 0.0784603 0.06354191 20.57715 0.04595655 0.04172123 0.123823 0.1196058 0.03909012 0.08383707 0.04970877 0.04124822 100 0.1281287 0.1297466 0.08352143 0.1428738 0.0589876 0.01546711 0.01543106 0.02464716 0.1632247 0.09263819 0.144571 0.05469206 0.0370911 0.05244615 0.04151784 0.03776279 0.117862 0.07718758 0.02437335 0.1416897 0.1170198 0.1210067 0.05902184 0.1684249 0.01828655 0.1024769 0.09087002 0.09476661 0.1223336 0.1229267 0.1122036 0.09721088 0.1224212 0.02013897 0.06741872 0.1422381 0.1089955 0.05975178 0.07600356 0.0193715 0.09426439 0.09239189 0.1238389 0.01159788 0.1170903 0.1654194 0.1404807 0.1045423 0.02075271 0.1781652 0.02311934 0.1253397 0.07344668 33.40632 0.02201302 0.09670027 0.1016303 0.03179782 0.03166234 0.1019806 0.01598132 0.08569341 0.1093794 0.1295971 0.06690285 0.1013184 0.02059407 0.1542628 0.04186516 36.54042 0.1377263 0.06628627 0.1630341 0.030894 0.07383815 0.09719732 0.08856136 0.0592933 0.09113427 0.09896123 0.1115626 0.09847549 0.02148447 0.109734 0.09210298 0.08028408 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 4.774833 100 63.68418 1.919359 25.6596 1.288285 13.25194 12.33544 40.14343 32.35119 2.868984 2.491818 1.008344 95.15838 8.291979 3.630972 17.15185 58.77267 1.323627 10.34709 1.682366 7.432829 24.17225 77.43992 6.195499 2.082156 6.451568 5.213564 12.99712 22.78878 25.87878 3.37679 3.438753 2.887995 77.8955 15.51045 12.76003 32.32069 18.89854 32.24188 18.36827 33.95634 38.11797 15.3701 25.51586 22.79976 5.371253 2.106702 1.770888 41.10002 32.92745 0.8063067 6.924164 53.48143 0.4250239 3.236415 58.49717 5.500144 28.31967 53.1319 36.62852 84.91192 17.76737 23.56733 23.28088 4.581702 1.492462 37.80959 5.201106 12.71762 5.134558 17.54405 2.943208 42.00531 15.26731 2.857203 95.05706 8.900196 27.51023 32.95223 5.247677 1.814563 5.35114 19.7977 8.545447 2.523987 1.045359 12.00488 2.052328 47.97118 4.337991 9.765482 3.332569 25.46154 38.86108 84.48352 21.39911 2.584032 20.51007 0.9296338 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 42.7281 38.39779 42.99265 32.42974 27.01749 56.16393 74.32066 39.9844 41.44904 36.38482 20.08905 30.11077 38.11028 50.0306 41.38606 71.20348 34.82154 64.08671 28.98636 48.06877 36.02711 42.2841 56.52934 28.88868 90.22172 53.87047 41.83558 50.41811 34.63532 40.41222 34.48117 50.61368 79.26772 100 26.12078 40.60364 49.73846 33.46401 75.58572 48.05666 40.65325 35.80544 75.97179 64.69449 28.17589 37.07874 31.06385 42.48986 77.7747 37.25275 44.37141 85.26915 70.62966 72.02773 48.65369 62.48099 71.51788 40.5337 38.71539 39.16111 68.14097 30.88832 39.40991 35.21838 43.84861 38.6193 34.36357 83.85297 46.20951 22.61471 32.404 36.9723 83.06749 39.33274 76.56683 47.39773 37.44462 42.53162 37.49273 26.98848 33.89925 42.77649 48.37208 41.54728 30.70891 37.27998 59.50579 40.62447 68.42964 61.91049 40.22633 35.72765 31.03824 40.93511 67.67165 46.59172 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 0.05553183 0.801937 0.6119973 0.9994605 59.78584 0.4061219 0.103345 0.930872 0.3062859 0.9590457 0.06391791 0.6830243 0.7869718 100 0.3265772 0.2082846 0.5529543 1.655629 0.5999983 0.8728629 0.775093 1.197666 0.118956 0.8517957 0.9630107 1.029736 0.5808828 0.1434676 0.8175518 0.07752565 0.112201 0.4249976 1.085113 0.09851068 1.262296 0.5647501 0.3815686 0.3359664 1.195618 0.352893 1.241421 1.014036 0.4033074 0.1099081 0.5658457 1.147183 0.140022 1.040661 0.06745075 0.2356046 1.190452 0.06122971 0.2823565 1.485281 1.253363 0.7592566 0.4937993 1.088223 1.061963 0.2525728 0.3421555 0.9608057 1.750847 0.1113874 0.7165321 0.2098389 0.2508223 77.05009 0.6818489 0.2374786 1.353557 0.06425664 0.9272961 0.3253275 0.9122885 0.4439233 0.6860837 0.5990642 0.6539253 0.3185198 0.08955318 0.1205219 0.3910688 60.00309 0.09608389 0.2406068 0.6608364 0.07601003 0.2905737 1.186781 0.3177842 0.7737587 0.8638163 0.3339846 0.7072778 0.7494442 0.9947303 0.6385239 0.2616688 e66be919-93e8-4101-ab46-9612fe796394 Octacosane, n- Alkane M000563 101 n- C28H58 InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 630-02-4 ChEBI:32943 4.899176 9.941058 4.295062 20.79148 66.22508 5.624924 8.774321 7.510764 10.34655 16.21639 12.90567 11.40353 16.70491 87.54198 18.89977 12.79922 16.74791 7.731751 13.22527 16.65203 11.98548 8.413012 16.45728 10.87282 8.842225 16.63935 12.70956 13.23135 23.37777 9.938435 7.602646 9.637929 8.47361 12.42927 12.26909 20.58825 14.80643 11.94807 7.796223 12.92772 16.87465 85.47892 11.43587 12.58551 7.22797 8.164223 9.029046 9.75972 14.36283 12.7026 48.05962 9.724074 15.10669 3.885452 9.233774 18.93264 6.255841 11.99604 17.53047 13.86625 10.62558 9.833502 5.172174 5.456913 14.83198 7.55204 7.975471 5.023897 9.662847 9.848293 20.01963 65.20621 39.72502 7.382028 9.379968 12.21552 5.727323 15.31733 5.185046 16.99668 16.14472 10.93551 10.14277 9.441705 11.91684 15.61504 8.698856 6.177471 63.26036 100 8.905063 9.513999 27.15582 10.48917 9.341917 8.426414 23.01735 8.260278 13.3385 15.2368 7.651537 6.688511 6.769775 19.58153 16.77486 28.99965 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 6.311206 5.01801 5.740795 10.42477 34.07882 6.961424 6.186937 5.205276 3.810621 6.678466 6.87775 9.985426 9.533755 45.54217 9.938952 10.4994 12.4764 7.560298 6.622282 11.81385 6.056689 4.136578 11.44038 4.44365 4.485014 12.23943 8.230111 8.16294 19.79399 6.768292 7.384952 6.373103 4.524376 7.138898 10.46088 12.22314 7.056806 9.149176 5.900049 5.073431 10.44563 100 4.917375 7.532948 11.56175 5.009398 5.536251 6.770066 7.709987 6.270987 36.13277 6.89969 6.29523 6.467008 7.743979 14.82772 6.457789 9.397511 6.485772 8.294462 5.908443 5.911479 7.195996 5.975179 5.20661 5.043141 9.823049 7.792901 4.081485 7.562629 10.95171 26.59971 35.20124 7.793494 6.446826 6.893228 5.868682 6.790599 4.730032 7.258875 6.51935 3.843901 10.57064 8.378755 6.825694 6.854721 11.38481 7.093388 34.31469 81.78114 6.275234 10.75442 22.10208 5.872548 10.04856 6.059725 9.588767 9.162918 6.498573 7.445239 4.563612 3.885844 5.918448 12.01537 8.495925 19.62136 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 13.75252 14.51046 13.77722 2.805021 100 17.65633 14.84128 14.42334 12.92755 19.50352 4.126178 3.637811 10.70036 14.81026 14.7501 15.1324 5.464975 12.45872 7.307605 13.97683 11.23316 15.97631 12.47662 4.087696 22.25826 15.09749 14.65909 19.78582 16.31675 20.22568 6.840657 22.56509 11.96106 21.20066 20.99848 11.5722 13.39009 10.25935 10.72267 13.3778 16.48697 19.45144 23.93255 11.44199 12.97188 6.277443 15.37118 9.955869 13.70036 14.87854 20.61013 19.13513 10.66817 16.66829 10.32263 14.90492 11.46209 12.83975 11.26689 13.83424 15.17771 13.95306 15.92621 19.63051 15.50614 26.00371 7.867653 28.93708 11.82127 16.3933 5.308099 15.31395 11.11877 17.68504 15.39524 19.40131 13.64111 15.39786 16.1514 15.95107 12.29702 17.12863 14.63616 24.17487 18.03218 12.9429 15.69983 11.97794 15.15333 18.91018 15.52872 16.71771 15.55697 15.01302 10.86921 22.11627 16.32722 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 0.2403295 1.154358 0.3105243 0.9981802 25.70154 0.7431149 0.6354119 0.6521792 0.7653854 0.6613085 0.2016426 0.7141181 38.26504 1.326059 0.7284359 0.4770714 1.357873 0.4345609 10.27333 0.3100257 1.130531 0.5478067 1.568407 0.7386609 1.18878 2.481278 0.3827974 0.2870431 0.199609 1.668343 2.213259 0.1872038 0.687787 1.983921 4.125549 0.8651747 11.8455 10.43744 5.821884 0.7510973 0.2560414 1.685678 1.412506 1.639425 0.8683246 1.942285 0.2843892 0.5169017 0.9671247 1.07205 0.1848795 1.470967 3.05452 8.898661 0.5925672 5.15532 5.647948 0.4774128 1.415459 6.40695 0.4228456 1.965075 0.2601302 0.6004295 1.336496 3.03122 100 0.9043842 0.6832072 1.732526 0.4129087 0.789062 1.1444 3.628861 0.7203565 1.26627 0.5459549 1.618331 0.510825 0.239603 0.4173906 65.65543 0.6997213 0.4663135 1.13689 0.5112101 1.116333 0.4000705 1.531183 1.289179 0.5201095 0.6988425 0.3281474 2.2532 4.165008 0.7555161 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 69.85271 61.34584 21.19322 100 24.54454 20.69144 14.95741 12.76282 20.92718 19.28023 13.3329 21.12254 21.10253 14.46992 18.67124 16.56033 38.79243 11.46776 55.55679 13.43746 15.2128 20.77878 80.23936 14.56854 19.49078 12.0102 37.30012 35.01873 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 9.061419 6.68772 7.978358 13.53816 50.11266 10.12656 8.716426 10.14288 7.200387 10.98699 9.293422 10.50761 12.68836 70.60405 12.92688 13.1541 15.20728 9.519032 10.30053 15.29758 8.743392 8.265804 13.64511 7.135351 6.703371 13.03635 10.61172 11.3884 21.14188 10.55247 8.117346 7.9252 6.644321 9.28576 11.10677 15.17667 10.98207 10.54154 8.410732 8.214347 13.03098 100 8.2885 9.556151 15.98295 6.28595 7.154029 8.363079 9.874979 8.611372 40.61168 9.290545 11.48296 9.11061 9.860434 15.89305 8.287814 13.12222 11.0029 10.76773 8.44071 9.698614 9.399425 8.141078 9.93496 7.23172 11.4743 8.471811 6.522043 9.691306 13.80696 35.22612 35.85187 9.563505 9.555168 9.786387 9.897066 9.352507 7.223368 9.632767 9.630521 7.939213 10.90877 10.46631 8.882181 11.50508 13.55775 9.9567 45.57763 88.46918 7.703224 13.48202 24.0812 7.418805 11.81031 7.980597 17.33073 10.67622 9.194372 10.34535 6.631978 6.518426 7.952568 15.722 10.87387 27.74144 ba71c79b-c9b1-451a-a5be-b480b5cc7d0c Palmitic acid Acid (Fatty acid trimethylsilyl ester) M000483 101 n- C16H32O2 InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) 57-10-3 CHEBI:15756 C00249 palmitic acid 5.530069 11.56773 4.140528 21.27918 55.80052 3.504508 3.298134 4.276083 12.85055 19.60813 3.835461 9.136841 5.093195 93.97584 23.3684 5.276074 3.69856 5.025984 16.86908 12.30329 3.773272 3.023485 16.45527 12.80029 2.876893 12.28947 16.68238 5.48264 25.0751 6.670839 5.036973 7.509109 3.115755 14.49258 8.579989 25.54649 17.50314 5.126413 4.545631 2.616574 19.25259 30.24115 3.410718 8.272053 12.27544 3.137545 3.316132 6.103964 16.34972 13.67553 14.08216 7.003816 4.084087 4.756681 4.357183 11.50159 4.647158 7.713352 13.69646 8.267238 12.67431 4.372311 7.988393 6.483593 14.36471 6.461557 10.3981 8.059907 2.887305 4.102013 20.65023 35.633 37.05157 4.007858 15.67416 4.982751 3.91964 12.8252 2.561713 14.9565 15.56199 8.354975 12.09054 11.05167 13.68654 15.54317 7.748974 5.352853 100 92.5659 4.273775 8.316328 20.39579 3.358318 10.80338 7.753439 24.56005 11.08803 3.805401 19.41387 4.609132 3.255156 7.511526 19.90426 19.39099 20.04357 8c6b7be8-b232-4698-bae7-bb468fbf8af7 Glucose, 1,6-anhydro, beta-D- Sugar (Hexose, aldose, anhydride) M000248 101 D- C6H10O5 InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3+,4-,5+,6-/m0/s1 498-07-7 1,6-anhydroglucose 1.258418 1.277574 1.487621 3.86285 100 1.479066 0.8838974 1.540542 1.2181 2.123408 0.6804803 3.462046 2.559217 9.794412 2.067328 1.483183 2.659377 1.880807 3.025775 1.434903 3.236703 7.332711 0.9633493 1.216445 1.224825 2.335804 2.439834 0.8114611 1.366837 1.11175 1.191252 0.7341766 6.114381 1.004298 1.826544 2.115779 1.21567 0.9683359 2.70789 2.037811 1.591925 3.33367 0.8510751 0.8154874 1.650223 1.381523 0.6069228 4.866006 1.196077 2.506747 2.024036 1.032489 1.598705 3.262495 1.163066 1.319486 1.308233 1.48152 1.833193 1.660775 1.305621 1.400874 1.649199 1.714946 1.357338 1.456279 0.9339679 97.26906 4.586663 1.469467 1.636735 4.389607 4.511456 0.9572715 1.037284 0.9695293 2.620461 1.469934 2.488261 1.178289 0.5306311 2.383542 1.363003 96.43314 1.149241 1.249639 2.516 1.183169 1.302351 1.358903 2.062892 1.624619 1.469524 1.303682 1.21427 1.58971 1.302595 1.150867 1.464234 2.398731 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 9.373002 23.93137 20.63619 3.825387 50.94378 2.362825 9.531953 14.17306 9.266094 15.0304 5.228091 3.644979 2.959119 100 11.15204 8.380351 14.76049 25.24671 3.926428 14.13396 4.814491 5.91533 11.3694 19.18399 17.59164 2.379718 11.96421 2.882899 9.318923 7.795723 8.3043 12.7943 7.870573 5.695379 7.313387 36.51634 13.80682 8.038371 23.47088 17.39755 20.64813 20.3677 22.39966 8.522898 12.10933 11.88374 11.42432 12.10312 6.247847 6.171979 24.8041 26.36741 6.387122 6.909028 25.15801 14.98201 13.22139 20.58334 13.56662 21.86262 21.49527 20.96165 22.11003 15.03286 11.8092 9.681577 7.084135 9.532312 57.00493 3.375444 5.864625 7.976876 25.33472 9.272396 4.696625 8.974752 9.318301 10.2797 19.08425 11.28505 17.31652 10.0177 7.117334 7.683486 16.53787 36.47173 13.25496 13.75609 5.922878 9.444606 9.88555 6.221321 9.552279 22.28917 6.832981 13.69125 13.66393 9.596698 18.66808 11.40065 18.49059 15.98632 12.07081 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 4.2469 16.82301 11.4676 2.963066 95.05922 2.795331 13.38763 10.14886 0.8514001 3.788623 3.728003 3.321123 43.34502 0.524224 6.830831 46.43552 37.88449 3.227758 55.12965 5.801094 5.782916 2.84647 45.1956 1.090233 3.304971 5.440407 0.9888439 1.917422 1.429306 3.973805 3.449445 0.6741697 24.16909 3.023166 19.7037 100 17.25816 13.66821 20.40773 2.241884 2.055064 5.706814 0.5516769 0.447423 2.096774 0.5405088 25.89968 19.38958 1.46904 27.87785 17.16968 0.6773685 85.6265 38.41597 13.97918 69.09967 24.92308 15.30415 48.6671 2.196802 2.448851 30.41254 4.246923 8.466785 2.014574 2.657475 3.752043 0.4961043 38.34231 3.51939 34.37584 0.3621846 3.119215 16.95193 61.41413 0.5277863 0.728655 3.371057 0.5135939 0.3472067 7.020642 0.2909635 5.91396 0.42156 23.14155 3.057384 8.92542 0.5313455 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 15.98085 99.04365 50.02491 37.19786 35.38948 4.293236 21.8574 27.71021 5.368253 40.91901 7.099844 5.8351 23.95595 20.99135 29.4163 10.5257 24.59775 14.35441 82.72129 5.825922 11.86491 27.44896 11.24311 34.5442 15.26294 7.561347 8.612309 11.39178 35.15143 17.42679 4.718337 23.52896 23.41591 22.65104 13.68561 26.80401 16.99659 20.28497 14.2686 4.236246 18.14165 5.82803 5.634889 17.7601 16.49479 8.805382 6.947544 29.3943 10.30136 3.290924 19.32053 14.30672 8.069206 13.39539 18.19685 65.10466 13.04334 9.435628 10.03471 14.43908 11.25715 100 14.00729 6.783479 16.08192 27.18001 10.93106 14.86653 18.93906 9.299858 72.30751 7.665421 38.87609 33.03773 30.10087 4.734228 29.31585 67.55852 17.12761 6.120743 5.114402 15.30859 3.875839 14.69299 57.74958 3.206565 3.199175 5.898854 17.37078 58.08757 13.27627 62.42733 20.58369 5.583666 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 60.12217 32.77192 20.89616 20.9919 4.948025 10.4922 100 26.25556 32.82981 6.085539 66.76724 13.18848 24.65163 6.420457 53.55866 47.03743 0.9806156 32.67974 20.51463 15.11104 13.43343 1.930215 4.227507 16.40786 33.38379 31.26534 26.53026 22.4122 1.808413 82.84201 2.99493 82.57887 22.2745 31.50368 1.204073 77.84612 27.44728 29.66341 20.48098 14.09229 11.62087 8.919712 8.771612 12.72143 25.83276 36.84254 52.47734 18.78062 54.97708 32.90117 1.437285 0.961852 46.49525 9.632834 22.11777 40.94215 18.24911 10.06889 3.714794 24.09401 9.226616 9.309543 7.742413 7.495012 8.088048 22.65924 6.160197 12.01655 5.850811 40.8416 75.67426 3.545162 1.576931 1.68795 17.67636 19.90678 72.59415 0.457147 28.74932 1.144919 19.33379 19.14128 12.58939 22.42083 52.00188 68.91956 31.86176 24.7638 3.914712 4.195918 32.476 54.97779 27.87513 7.905058 39.673 22.97283 84.52573 12.4311 30.60455 37.66236 35.96582 26.08071 2.639767 91.34522 24.10475 39.34113 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 6.2014 63.24385 46.86938 2.161868 55.1925 1.578702 7.94518 5.678226 26.59992 33.63416 1.683252 2.963428 1.443385 100 8.355873 11.49578 36.48354 36.97097 2.362231 40.38126 16.54798 27.76 23.16315 49.97598 3.496596 3.556385 33.39637 2.918717 19.83549 4.364792 25.35514 2.622011 22.92988 5.833333 38.4235 19.63485 6.969577 45.57896 73.68988 36.46013 20.67296 40.99574 17.85599 13.40282 23.25821 3.926238 3.469462 15.23139 2.350319 53.21958 18.82176 1.954249 11.01858 38.87641 45.62309 2.97931 61.95147 30.45739 21.79041 55.5885 52.15199 27.83531 46.31627 14.80138 20.16101 8.049013 2.005746 73.09991 24.90864 6.710283 15.18332 13.92385 22.82635 15.55863 35.79744 6.650133 57.90519 12.31172 42.79606 4.518274 5.464223 7.42028 23.38577 58.5708 5.235393 9.122149 4.973317 22.51516 1.872518 9.865105 16.58637 14.1262 2.146206 4.639113 13.58572 37.55437 21.59304 13.92333 13.31489 4.997195 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 32.23981 20.61581 13.1796 35.29812 77.7994 31.12249 20.40319 21.44727 40.36176 15.06483 18.39682 21.33217 31.04941 34.22367 29.7676 24.56653 95.6847 15.46357 28.33424 19.72482 37.96545 24.37669 37.63541 47.66677 28.76918 49.23888 46.61588 61.65039 11.40165 55.3223 51.63062 49.33008 58.31836 88.02516 100 84.80458 25.84156 15.92079 18.37181 28.10445 48.85824 20.85143 52.92948 11.2023 33.57262 29.84712 34.07067 20.64345 48.41893 87.27759 90.25151 24.34453 54.36455 87.32671 21.09901 38.87696 61.73285 12.57721 60.18458 26.85352 33.72858 60.86229 49.57726 20.56449 58.58923 50.18431 22.61217 8.444654 22.11095 30.99998 34.19704 17.60897 34.98045 28.15242 16.83756 54.69958 21.12308 17.43999 31.00719 33.33365 22.94136 38.83596 26.12074 18.68708 30.39932 44.48807 34.00269 29.68821 14.60761 13.9363 21.2281 32.01329 46.05394 26.85625 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 45.37423 50.10677 83.23056 78.51476 10.96394 64.04254 11.19239 88.43132 89.68988 12.957 21.67544 12.36865 6.158361 100 8.357808 37.11389 69.06779 41.53129 49.05295 8.053563 71.49908 9.297361 0.4881811 5.273281 0.7776963 52.76535 17.37639 76.72703 5.191987 9.966624 15.74714 24.56959 8.118613 27.32815 6.903571 10.53629 69.0046 54.05519 8.400966 7.227381 46.8065 44.80688 29.2339 6.574965 13.49195 8.433846 6.703361 7.62862 22.43162 8.587694 5.807314 27.84668 26.27214 54.03653 6.747618 51.4973 9.03581 14.33119 23.22075 66.08113 14.91075 7.274781 32.99949 63.0587 8.234864 7.642577 49.67461 8.246357 13.20707 54.00919 25.75623 11.52499 47.63936 19.13354 7.12941 58.41657 18.96003 12.35535 8.899295 9.905443 65.07939 50.22556 9.016948 13.48102 7.232086 16.91549 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 72.72701 36.02882 26.81341 68.86069 9.121722 48.45702 4.175688 12.37613 2.802689 43.57273 3.577616 8.116966 7.541005 7.920128 14.18915 12.86066 4.364191 13.67487 31.57891 8.943515 3.392131 17.78681 50.34946 2.976138 57.43431 8.546534 11.51829 63.20347 10.9298 19.29277 22.3191 5.307992 9.883598 2.508308 13.5317 11.83296 12.53765 8.979706 18.67118 15.16322 5.658988 56.36094 8.679573 3.941788 52.59528 6.078655 17.65505 8.029942 14.76134 17.02012 26.64627 11.60966 13.44956 5.779714 27.77348 13.0052 8.958178 14.87292 3.240123 16.30894 100 5.677812 4.624758 42.08434 6.399318 12.37292 20.54235 24.45853 19.59624 7.887721 15.33523 35.19488 7.78178 6.103434 86.57358 7.883326 59.05066 9.832781 49.95414 6.900681 8.216254 10.19776 3.656446 4.589522 12.14609 21.57419 5.167412 18.21611 8.047004 2bbbf2da-0914-425a-b8c3-da6a72567b32 Inositol-1-phosphate, myo- Polyol (Inositol, Phosphate) M000724 101 D-myo- C6H13O9P InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4-,5-,6-/m0/s1 ChEBI:18169 C04006 Inositol-1-P 0.08014162 0.05028559 0.06256263 57.24874 0.08180491 0.04205758 100 0.06518809 0.04911151 0.07239918 0.07905493 0.07959843 0.05243523 0.05149448 0.5367046 0.04798057 0.06002093 0.04893287 0.09018948 0.1739555 0.03949614 0.06466369 0.07117411 66.19642 0.06630497 0.07067184 0.08373183 0.05445699 0.05373296 0.04342268 0.06351031 0.0930269 0.04478716 0.04209409 0.09234447 52.89037 0.06483453 0.05155409 0.05231852 0.06533939 0.05707445 0.06424433 0.06791107 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 11.89199 100 56.17039 7.213799 12.96414 4.688449 16.09871 31.63448 35.02713 25.5037 19.85289 6.821863 6.533674 29.19084 40.8329 32.44838 40.90091 48.39211 6.028217 31.00873 7.575055 5.59318 36.22691 84.11638 59.19627 7.716679 50.88551 14.15819 21.22461 13.11452 50.37733 46.09146 4.037533 15.68219 55.96409 71.04882 32.06563 39.07996 48.25336 43.90302 42.0697 76.20457 40.89048 47.68557 44.79784 34.02987 26.16277 2.451816 12.64738 84.66098 40.15699 13.13835 41.49489 66.8298 24.71643 30.64062 32.17966 21.03998 48.00465 37.99411 27.37658 68.79638 25.77587 38.53749 26.86479 35.9165 39.72992 7.635242 2.743633 20.47713 48.47443 18.20893 4.02168 35.89986 22.94711 45.25058 70.3055 30.08819 54.20668 45.39411 8.981347 36.68277 69.04505 7.683873 52.21024 10.63022 47.24575 22.92076 9.136013 45.25621 63.27476 32.13269 43.6658 51.72361 43.9178 58.28963 19.76478 58.90623 46.00282 35.60357 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 57.25725 34.11201 45.77848 54.76525 7.215234 32.25932 55.63844 93.08672 71.78837 44.55908 50.1158 31.90296 75.78131 86.22038 63.61592 11.29014 56.88237 54.92578 41.89562 35.39762 38.98038 25.98125 58.3693 35.9212 82.2062 28.93922 59.32013 15.17795 57.56887 30.75948 53.69994 68.18553 78.49811 38.05 76.79765 62.63552 58.63478 100 18.56622 30.52724 18.65875 22.04326 59.92293 56.31913 79.38254 57.24631 61.70999 78.3218 65.16018 10.34595 20.40033 50.90841 14.6414 56.78673 68.06599 63.44193 57.02333 31.02859 99.89954 17.86126 45.68509 40.00239 12.71205 20.12713 49.17487 33.23781 50.94005 36.25916 81.07179 83.02934 8.691165 10.80787 35.72424 85.20721 59.00568 44.88183 15.22046 68.33161 20.32109 45.89432 39.39243 54.8798 37.08921 57.47966 47.98002 66.93111 44.39548 7.688922 17.10337 58.86321 69.25981 69.71636 46.94442 75.01321 78.92547 88.81834 77.63345 63.30241 75.64583 67.87952 37.7252 46.30928 48.22523 69.12729 73.24147 3986a1be-a670-4b06-833b-e17253079fd8 Ferulic acid, E- Acid (Phenylpropanoic) M000009 101 E- C10H10O4 InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ 537-98-4 ChEBI:17620 C01494 ferulate 0.8821679 0.5049895 0.7492566 1.211593 56.29116 0.5247552 0.3442205 0.9705479 0.7992367 3.116999 0.3204627 1.441541 1.294859 100 1.017184 0.4432644 0.6069803 1.194449 1.828234 0.5062882 0.5011877 0.390659 0.5016249 0.3863545 1.633142 0.7933808 0.9711501 0.8392633 1.443995 0.7831954 0.4053058 1.154548 1.262946 1.009592 0.707584 0.4923576 1.472145 1.111889 0.3080606 1.189848 1.227191 0.535934 1.076095 0.5701379 0.3125073 0.9494666 0.545862 0.5233265 0.8573161 1.007776 1.59388 1.625448 1.022428 1.546248 0.235153 0.8894461 1.235154 0.4573899 0.329997 0.6896567 1.522699 0.8044422 1.637022 1.199877 0.3799584 70.23131 0.4472866 2.192049 0.8956353 0.8004112 0.7683918 0.5998421 1.480903 1.153107 0.7767764 1.580716 1.048503 0.7077665 0.6083097 0.7314714 0.3900911 63.2681 0.6365014 0.7181738 1.826853 1.36402 0.9720038 0.7993877 0.9126511 1.793254 0.8281556 1.320859 0.748521 0.5263379 1.773154 0.2797938 0.8384187 1.841413 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 35.96209 51.9077 49.81073 6.844587 53.09954 4.535536 29.00551 32.31905 27.05188 44.30505 25.83053 4.018342 4.089931 2.764641 22.76995 16.1597 53.69741 68.46571 5.193289 60.50148 17.52388 20.12579 14.26762 58.62098 25.64082 8.770479 20.8488 28.46027 30.13487 29.03979 17.18458 9.698447 20.40145 29.92321 70.3696 24.34033 6.433948 43.72335 96.61105 35.12016 66.74703 69.60184 27.84903 14.82094 19.41248 34.06871 18.10906 23.13375 27.77077 29.87748 58.25552 27.94924 10.27241 95.23122 100 24.05505 38.41448 64.65556 43.71555 39.38743 41.36868 57.49256 67.30551 14.93208 32.11066 5.225304 14.45946 41.12402 26.43715 6.816323 68.19814 29.09391 25.07986 23.86021 34.05911 19.72666 50.34654 15.77399 70.25259 28.12457 18.26227 21.29416 39.38954 55.37919 40.94067 13.4293 34.8939 16.48042 43.85062 27.05617 26.58122 92.55934 7.367636 26.17541 24.98864 35.82328 56.79759 29.55185 80.33002 21.89222 16.91745 f1b1b2d7-c290-4ce6-8550-f25b202afade Oxalic acid Acid (Dicarboxylic) M000070 101 no C2H2O4 InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6) 144-62-7 ChEBI:16995 C00209 oxalate 1.291582 3.791629 1.678363 1.329496 85.50274 0.7744433 5.081077 2.22425 4.307487 3.016443 1.650992 0.693198 0.8137853 72.28261 3.370914 4.452897 1.273049 10.577 8.621221 1.286017 17.01922 10.98836 20.0168 4.502974 9.264485 1.101108 9.736943 9.130685 19.66465 3.012465 1.502129 3.03409 4.217163 1.179166 0.684064 6.404684 6.074135 6.657714 3.549827 0.3355967 30.42138 18.28127 1.353992 5.620854 6.002709 6.134461 7.607946 1.403603 1.421442 4.666438 1.094468 1.819715 6.882178 1.881441 3.643295 11.20053 0.4850059 0.9313459 16.87696 8.544086 3.037559 11.584 0.3340053 0.7819416 11.42526 1.952798 0.8554183 3.072158 4.222742 22.18245 1.667204 7.709539 1.623078 0.5727963 1.992983 0.7023029 1.079737 0.8239284 12.01346 7.68542 11.3742 1.125157 2.018628 3.480926 3.920161 100 7.605794 1.970735 9.115867 1.931394 3.242176 1.466603 1.626194 2.304138 8.326662 0.5248976 2.303904 1.469612 3.825747 1.62521 3.830469 3.969677 2.544076 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 1.78778 100 54.55638 0.230264 80.62417 0.03844139 6.145301 6.396133 18.54305 6.01017 1.06804 0.5537177 0.1093028 60.94303 8.716363 3.509055 14.71201 16.49795 0.1094782 2.58884 0.3736838 5.163147 7.763218 80.14232 3.948315 1.770958 3.648599 3.310076 1.6595 9.587191 11.48491 4.669816 0.42632 1.880423 40.8476 7.076482 4.72253 35.03044 2.96518 22.58028 3.742698 14.06974 26.69554 5.338202 6.94303 18.88003 1.573639 0.2371319 0.2809899 16.19493 8.311625 0.1125152 1.99748 7.525528 3.833099 40.20801 1.150433 6.259394 29.593 30.71212 97.97768 1.990048 5.437226 3.338207 2.497138 1.040741 61.85012 1.973359 2.561519 1.765505 9.747875 1.695362 18.63348 4.413064 2.34762 89.26554 2.136666 12.48188 20.74135 6.423563 1.174642 8.948997 63.78965 2.405217 0.6698352 0.2566576 2.583513 0.5412748 18.66162 4.900144 2.895682 5.785695 24.43479 21.26917 65.94572 2.545035 3.707965 10.01915 0.0518309 7c6a2ded-5e15-4dfb-bf48-f9d231169779 Piperidine-2-carboxylic acid Acid (N-heterocycle) M000528 101 (S)- C6H11NO2 InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 3105-95-1 ChEBI:30913 C00408 0.08075795 22.56076 15.38002 100 0.0940838 0.3147146 0.5169731 2.288369 0.01927499 0.02879633 0.215254 3.161272 1.667555 5.957009 8.415809 0.02935065 4.613243 0.03483446 0.02805998 7.355955 11.34905 0.3043935 2.63676 5.970116 0.04216205 0.0830909 1.724553 0.05992844 8.01192 0.03518799 0.05059283 8.822588 4.867226 0.1063719 13.21862 7.381934 6.838642 6.862722 8.660959 0.3534848 2.566009 5.087828 0.3619441 2.663751 0.01470942 6.597362 6.594888 0.06429817 0.1210992 10.35533 6.665815 0.1760813 7.909942 5.997108 6.974355 3.93675 7.897873 11.21917 7.47355 4.325221 0.8571332 0.1644676 2.074363 67.80804 0.07336885 7.413692 0.08985335 0.03405084 0.3605417 1.994717 5.955019 16.33119 4.408417 2.507866 0.6183315 0.05466701 1.296256 15.34307 71.32109 0.1574971 6.159747 1.12269 2.680255 0.02632988 0.3192601 8.70369 0.03751249 0.2294564 0.3418086 0.459722 15.07936 0.9087805 4.229082 7.094337 1.522539 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 0.5937124 1.592848 38.28753 0.4356728 1.627435 100 1.350011 0.9334346 0.9739988 0.503583 0.3536772 0.712312 0.5346934 2.089005 1.155421 0.884622 0.5919431 0.3411044 0.3422552 0.234801 0.2853424 0.7260617 0.4391295 1.96972 0.3257966 1.752804 0.2429189 0.4823481 0.5258494 0.3726206 0.4862595 0.4055912 0.7249409 20.48751 1.329725 1.118551 0.4049781 0.6343212 0.5366761 0.4409782 0.3514774 1.913614 33.35452 0.2568625 2.221115 0.4073471 0.728991 0.5350483 1.236782 0.549768 2.284