TagList 6265if Diego Salt ABC_2012AFE Amount [g(FW)] (keep empty) 0.0611 0.0626 0.0613 0.0603 0.0625 0.0601 0.0609 0.0599 0.0611 0.0625 0.0588 0.0607 na 0.0602 0.0617 0.0628 0.0598 0.0624 0.0613 0.0618 0.0609 0.06 0.0612 0.0619 0.063 0.06 0.0628 0.0601 0.0599 0.0609 0.0627 na na 0.062 na 0.0601 0.0617 0.061 0.0592 0.0634 na 0.062 0.0608 0.0606 0.0622 0.0604 0.0621 0.0622 0.0622 0.0615 0.06 0.0624 na 0.0608 0.0629 0.06 0.0631 na 0.0606 0.0605 0.0598 0.0619 0.0598 na na 0.0599 na 0.0613 0.0604 0.0617 0.0623 0.0603 0.622 na 0.0595 na 0.063 0.0616 na 0.0613 0.062 0.0626 0.0619 na 0.0599 0.062 0.0613 0.0623 0.0614 0.0603 0.0631 0.0622 0.0625 0.0622 0.06 0.0605 0.0595 0.0602 0.0605 0.0635 na na 0.0632 0.0625 na 0.0612 0.0601 0.0602 na 0.0621 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 na na na na date 7/16/2026 1:25:59 PM Amount ISTD ISOASCORBATE [mg] (keep empty) na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na 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 na na na na BOTTLE (keep empty) 36 17 150 124 29 166 35 32 113 121 123 167 148 126 111 122 128 131 152 161 157 116 108 15 129 21 110 171 19 175 34 146 147 172 102 169 119 26 109 130 4 37 170 156 10 105 112 135 125 179 22 33 149 153 114 158 140 5 168 177 120 132 24 98 9 30 6 160 159 115 127 134 14 145 18 99 117 118 7 176 31 16 106 103 155 164 173 107 151 13 133 20 27 28 154 163 104 136 162 25 100 8 12 11 101 174 178 165 144 23 Chromatogram-Name 6265if_36 6265if_17 6275if_9 6270if_29 6265if_29 6275if_25 6265if_35 6265if_32 6270if_18 6270if_26 6270if_28 6275if_26 6275if_7 6270if_31 6270if_16 6270if_27 6270if_33 6270if_36 6275if_11 6275if_20 6275if_16 6270if_21 6270if_13 6265if_15 6270if_34 6265if_21 6270if_15 6275if_30 6265if_19 6275if_34 6265if_34 6275if_5 6275if_6 6275if_31 6270if_7 6275if_28 6270if_24 6265if_26 6270if_14 6270if_35 6265if_4 6265if_37 6275if_29 6275if_15 6265if_10 6270if_10 6270if_17 6270if_40 6270if_30 6275if_38 6265if_22 6265if_33 6275if_8 6275if_12 6270if_19 6275if_17 6270if_45 6265if_5 6275if_27 6275if_36 6270if_25 6270if_37 6265if_24 6270if_3 6265if_9 6265if_30 6265if_6 6275if_19 6275if_18 6270if_20 6270if_32 6270if_39 6265if_14 6275if_4 6265if_18 6270if_4 6270if_22 6270if_23 6265if_7 6275if_35 6265if_31 6265if_16 6270if_11 6270if_8 6275if_14 6275if_23 6275if_32 6270if_12 6275if_10 6265if_13 6270if_38 6265if_20 6265if_27 6265if_28 6275if_13 6275if_22 6270if_9 6270if_41 6275if_21 6265if_25 6270if_5 6265if_8 6265if_12 6265if_11 6270if_6 6275if_33 6275if_37 6275if_24 6275if_3 6265if_23 CLASS_1 25 mM 25 mM 0 mM 0 mM 75 mM 10 mM 10 mM 25 mM 75 mM 25 mM 75 mM 25 mM 25 mM 25 mM 50 mM 75 mM 25 mM 25 mM 10 mM 25 mM 25 mM 75 mM 0 mM 0 mM 10 mM 10 mM 10 mM 75 mM 0 mM 75 mM 25 mM 75 mM 0 mM 10 mM 0 mM 10 mM 75 mM 0 mM 10 mM 0 mM 10 mM 50 mM 10 mM 10 mM 75 mM 25 mM 50 mM 50 mM 0 mM 50 mM 75 mM 50 mM 25 mM 10 mM 50 mM 75 mM 0 mM 0 mM 75 mM 10 mM 50 mM 0 mM 75 mM 50 mM 50 mM 75 mM 10 mM 10 mM 10 mM 25 mM 0 mM 75 mM 50 mM 50 mM 10 mM 50 mM 75 mM 0 mM 25 mM 50 mM 75 mM 50 mM 0 mM 25 mM 25 mM 0 mM 25 mM 10 mM 75 mM 50 mM 0 mM 50 mM CLASS_2 CLASS_3 NaCl NaCl mock treatment mock treatment NaCl NaCl NaCl NaCl NaCl NaCl NaCl NaCl NaCl NaCl NaCl NaCl NaCl NaCl NaCl NaCl NaCl NaCl mock treatment mock treatment NaCl NaCl NaCl NaCl mock treatment NaCl NaCl NaCl mock treatment NaCl mock treatment NaCl NaCl mock treatment NaCl mock treatment NaCl NaCl NaCl NaCl NaCl NaCl NaCl NaCl mock treatment NaCl NaCl NaCl NaCl NaCl NaCl NaCl mock treatment mock treatment NaCl NaCl NaCl mock treatment NaCl NaCl NaCl NaCl NaCl NaCl NaCl NaCl mock treatment NaCl NaCl NaCl NaCl NaCl NaCl mock treatment NaCl NaCl NaCl NaCl mock treatment NaCl NaCl mock treatment NaCl NaCl NaCl NaCl mock treatment NaCl Comment Experiment na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na Comment meassurement na na na laengere Wartezeit, vial error na na na na na na na na na laengere Wartezeit, vial error na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na laengere Wartezeit, vial error na na na na na na na wdh na na na na na na na na na na na na na na As stopped, z.T.2x deri. na na na na na na As vial not found, long waittime na na na na na na na na na na na As stopped, z.T.2x deri. na na na na na na wdh 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 na na na na CONDITIONS (keep empty) 17 13 1 5 26 10 11 16 26 16 28 16 Bl 5 17 14 22 29 18 13 9 14 15 25 2 6 8 8 11 24 6 27 Bl 3 Bl 4 17 Bl 5 28 4 9 2 12 Bl 1 28 5 8 1 7 20 11 11 30 14 22 Bl 6 19 3 20 30 Bl 2 22 18 10 24 25 Bl 1 Bl 6 5 Bl 3 3 26 9 23 5 23 Bl 2 19 Bl 2 21 27 Bl 4 12 10 7 13 Bl 6 2 27 23 19 7 18 30 3 15 21 25 21 1 17 15 4 Bl 3 Bl 5 12 6 Bl 4 29 24 4 Bl 1 20 Cultivation (greenhouse, fiel, phytothron.....) Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse na Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse na na Greenhouse na Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse na Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse na Greenhouse Greenhouse Greenhouse Greenhouse na Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse na na Greenhouse na Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse na Greenhouse na Greenhouse Greenhouse na Greenhouse Greenhouse Greenhouse Greenhouse na Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse na na Greenhouse Greenhouse na Greenhouse Greenhouse Greenhouse na 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 na na na na EXP EXP_2 EXP_2 EXP_3 EXP_1 EXP_2 EXP_3 EXP_2 EXP_2 EXP_1 EXP_1 EXP_1 EXP_3 EXP_1 EXP_1 EXP_1 EXP_1 EXP_1 EXP_3 EXP_3 EXP_3 EXP_1 EXP_1 EXP_2 EXP_1 EXP_2 EXP_1 EXP_3 EXP_2 EXP_3 EXP_2 EXP_3 EXP_3 EXP_1 EXP_2 EXP_1 EXP_1 EXP_2 EXP_3 EXP_3 EXP_2 EXP_1 EXP_1 EXP_1 EXP_1 EXP_3 EXP_2 EXP_2 EXP_3 EXP_1 EXP_3 EXP_1 EXP_3 EXP_3 EXP_1 EXP_1 EXP_2 EXP_2 EXP_3 EXP_3 EXP_1 EXP_1 EXP_1 EXP_2 EXP_2 EXP_1 EXP_1 EXP_3 EXP_2 EXP_2 EXP_1 EXP_3 EXP_3 EXP_3 EXP_1 EXP_3 EXP_2 EXP_1 EXP_2 EXP_2 EXP_2 EXP_3 EXP_3 EXP_1 EXP_1 EXP_3 EXP_2 EXP_2 EXP_2 EXP_3 EXP_3 EXP_3 EXP_2 Experiment 6265 6265 6275 6270 6265 6275 6265 6265 6270 6270 6270 6275 6275 6270 6270 6270 6270 6270 6275 6275 6275 6270 6270 6265 6270 6265 6270 6275 6265 6275 6265 6275 6275 6275 6270 6275 6270 6265 6270 6270 6265 6265 6275 6275 6265 6270 6270 6270 6270 6275 6265 6265 6275 6275 6270 6275 6270 6265 6275 6275 6270 6270 6265 6270 6265 6265 6265 6275 6275 6270 6270 6270 6265 6275 6265 6270 6270 6270 6265 6275 6265 6265 6270 6270 6275 6275 6275 6270 6275 6265 6270 6265 6265 6265 6275 6275 6270 6270 6275 6265 6270 6265 6265 6265 6270 6275 6275 6275 6275 6265 Experimentator (your name) Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Diego Expression_Strength_Ranking na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na GC-Method varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 varian5 GMO_ID na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na 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 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 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 AG Kopka AG Kopka AG Kopka AG Kopka Line_Name Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 na Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 na na Col-0 na Col-0 Col-0 Col-0 Col-0 Col-0 na Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 na Col-0 Col-0 Col-0 Col-0 na Col-0 Col-0 Col-0 Col-0 Col-0 na na Col-0 na Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 na Col-0 na Col-0 Col-0 na Col-0 Col-0 Col-0 Col-0 na Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 na na Col-0 Col-0 na Col-0 Col-0 Col-0 na Col-0 MS-Method varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 varian5det1750 Optic-Method test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test 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 Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf na Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf na na Leaf na Leaf Leaf Leaf Leaf Leaf na Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf na Leaf Leaf Leaf Leaf na Leaf Leaf Leaf Leaf Leaf na na Leaf na Leaf Leaf Leaf Leaf Leaf Leaf na Leaf na Leaf Leaf na Leaf Leaf Leaf Leaf na Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf na na Leaf Leaf na Leaf Leaf Leaf na Leaf RAWNAME 6265if_36 6265if_17 6275if_9 6270if_29 6265if_29 6275if_25 6265if_35 6265if_32 6270if_18 6270if_26 6270if_28 6275if_26 6275if_7 6270if_31 6270if_16 6270if_27 6270if_33 6270if_36 6275if_11 6275if_20 6275if_16 6270if_21 6270if_13 6265if_15 6270if_34 6265if_21 6270if_15 6275if_30 6265if_19 6275if_34 6265if_34 6275if_5 6275if_6 6275if_31 6270if_7 6275if_28 6270if_24 6265if_26 6270if_14 6270if_35 6265if_4 6265if_37 6275if_29 6275if_15 6265if_10 6270if_10 6270if_17 6270if_40 6270if_30 6275if_38 6265if_22 6265if_33 6275if_8 6275if_12 6270if_19 6275if_17 6270if_45 6265if_5 6275if_27 6275if_36 6270if_25 6270if_37 6265if_24 6270if_3 6265if_9 6265if_30 6265if_6 6275if_19 6275if_18 6270if_20 6270if_32 6270if_39 6265if_14 6275if_4 6265if_18 6270if_4 6270if_22 6270if_23 6265if_7 6275if_35 6265if_31 6265if_16 6270if_11 6270if_8 6275if_14 6275if_23 6275if_32 6270if_12 6275if_10 6265if_13 6270if_38 6265if_20 6265if_27 6265if_28 6275if_13 6275if_22 6270if_9 6270if_41 6275if_21 6265if_25 6270if_5 6265if_8 6265if_12 6265if_11 6270if_6 6275if_33 6275if_37 6275if_24 6275if_3 6265if_23 Remark (to treatment, short description) na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na ReplicaGroupId 25mMB 25mMB CtrolC CtrolA 75mMB 10mMC 10mMB 25mMB 75mMA 25mMA 75mMA 25mMC C_blank 25mMA 25mMA 50mMA 75mMA 25mMA 25mMC 10mMC 25mMC 25mMA 75mMA CtrolB CtrolA 10mMB 10mMA 10mMC 75mMB CtrolC 75mMB C_blank C_blank 25mMC A_blank 75mMC CtrolA 10mMB CtrolA 10mMA B_blank 75mMB CtrolC 10mMC CtrolB 10mMA 50mMA 10mMA 10mMA 75mMC 25mMB 50mMB C_blank 50mMC CtrolA 50mMC 75mMA B_blank 50mMC 25mMC 10mMA 50mMA 75mMB A_blank B_blank CtrolB B_blank CtrolC 75mMC 10mMA 50mMA CtrolA 75mMB C_blank 50mMB A_blank 50mMA 75mMA B_blank 10mMC 10mMB 10mMB 25mMA A_blank CtrolC 75mMC 50mMC 50mMA 10mMC 50mMB 75mMA CtrolB 25mMB 50mMB 75mMC 50mMC CtrolA 25mMA 25mMC CtrolB A_blank B_blank 25mMB 10mMB A_blank 75mMC 50mMC CtrolC C_blank 50mMB REPLICATES R_11 R_11 R_17 R_01 R_13 R_18 R_10 R_11 R_05 R_03 R_05 R_19 R_03 R_03 R_04 R_05 R_03 R_19 R_18 R_19 R_03 R_05 R_09 R_01 R_10 R_02 R_18 R_13 R_17 R_13 R_19 R_21 R_01 R_10 R_01 R_02 R_13 R_17 R_18 R_09 R_02 R_04 R_02 R_02 R_21 R_11 R_12 R_20 R_01 R_20 R_05 R_20 R_19 R_02 R_04 R_13 R_09 R_17 R_21 R_02 R_04 R_01 R_13 R_12 R_04 R_05 R_18 R_10 R_10 R_03 R_17 R_21 R_20 R_04 R_18 R_12 R_05 R_09 R_11 R_12 R_21 R_20 R_01 R_03 R_19 R_09 R_11 R_10 R_21 R_20 R_17 R_12 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 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 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 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 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 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 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 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 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 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos 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 ende 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos ende 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 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 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 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 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 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 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 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 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 1 von 3 SAMPTEXT 25mMB 25mMB CtrolC CtrolA 75mMB 10mMC 10mMB 25mMB 75mMA 25mMA 75mMA 25mMC C_blank 25mMA 25mMA 50mMA 75mMA 25mMA 25mMC 10mMC 25mMC 25mMA 75mMA CtrolB CtrolA 10mMB 10mMA 10mMC 75mMB CtrolC 75mMB C_blank C_blank 25mMC A_blank 75mMC CtrolA 10mMB CtrolA 10mMA B_blank 75mMB CtrolC 10mMC CtrolB 10mMA 50mMA 10mMA 10mMA 75mMC 25mMB 50mMB C_blank 50mMC CtrolA 50mMC 75mMA B_blank 50mMC 25mMC 10mMA 50mMA 75mMB A_blank B_blank CtrolB B_blank CtrolC 75mMC 10mMA 50mMA CtrolA 75mMB C_blank 50mMB A_blank 50mMA 75mMA B_blank 10mMC 10mMB 10mMB 25mMA A_blank CtrolC 75mMC 50mMC 50mMA 10mMC 50mMB 75mMA CtrolB 25mMB 50mMB 75mMC 50mMC CtrolA 25mMA 25mMC CtrolB A_blank B_blank 25mMB 10mMB A_blank 75mMC 50mMC CtrolC C_blank 50mMB 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 na na na na Species_Name (ara,potatoe,yeast....) Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana na Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana na na Arabidopsis thaliana na Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana na Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana na Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana na Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana na na Arabidopsis thaliana na Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana na Arabidopsis thaliana na Arabidopsis thaliana Arabidopsis thaliana na Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana na Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana na na Arabidopsis thaliana Arabidopsis thaliana na Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana na Arabidopsis thaliana Substrate (hydroponic, soil..) GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland na GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland na na GS-90+1/4 Hoagland na GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland na GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland na GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland na GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland na na GS-90+1/4 Hoagland na GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland na GS-90+1/4 Hoagland na GS-90+1/4 Hoagland GS-90+1/4 Hoagland na GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland na GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland na na GS-90+1/4 Hoagland GS-90+1/4 Hoagland na GS-90+1/4 Hoagland GS-90+1/4 Hoagland GS-90+1/4 Hoagland na GS-90+1/4 Hoagland Tray-No 36 17 9 29 29 25 35 32 18 26 28 26 7 31 16 27 33 36 11 20 16 21 13 15 34 21 15 30 19 34 34 5 6 31 7 28 24 26 14 35 4 37 29 15 10 10 17 40 30 38 22 33 8 12 19 17 45 5 27 36 25 37 24 3 9 30 6 19 18 20 32 39 14 4 18 4 22 23 7 35 31 16 11 8 14 23 32 12 10 13 38 20 27 28 13 22 9 41 21 25 5 8 12 11 6 33 37 24 3 23 Treatment (light, fertilzer...) salt stress salt stress ctrol ctrol salt stress salt stress salt stress salt stress salt stress salt stress salt stress salt stress na salt stress salt stress salt stress salt stress salt stress salt stress salt stress salt stress salt stress salt stress ctrol ctrol salt stress salt stress salt stress salt stress ctrol salt stress na na salt stress na salt stress ctrol salt stress ctrol salt stress na salt stress ctrol salt stress ctrol salt stress salt stress salt stress salt stress salt stress salt stress salt stress na salt stress ctrol salt stress salt stress na salt stress salt stress salt stress salt stress salt stress na na ctrol na ctrol salt stress salt stress salt stress ctrol salt stress na salt stress na salt stress salt stress na salt stress salt stress salt stress salt stress na ctrol salt stress salt stress salt stress salt stress salt stress salt stress ctrol salt stress salt stress salt stress salt stress ctrol salt stress salt stress ctrol na na salt stress salt stress na salt stress salt stress ctrol na salt stress TYPE SAMPLE SAMPLE CONTROL CONTROL SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE CONTROL CONTROL SAMPLE SAMPLE SAMPLE SAMPLE CONTROL SAMPLE SAMPLE SAMPLE CONTROL SAMPLE CONTROL SAMPLE SAMPLE CONTROL SAMPLE CONTROL SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE CONTROL SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE CONTROL CONTROL SAMPLE SAMPLE SAMPLE CONTROL SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE CONTROL SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE CONTROL SAMPLE SAMPLE SAMPLE SAMPLE CONTROL SAMPLE SAMPLE CONTROL SAMPLE SAMPLE SAMPLE SAMPLE CONTROL SAMPLE Vial-ID 17 13 1 5 26 10 11 16 26 16 28 16 Bl 5 17 14 22 29 18 13 9 14 15 25 2 6 8 8 11 24 6 27 Bl 3 Bl 4 17 Bl 5 28 4 9 2 12 Bl 1 28 5 8 1 7 20 11 11 30 14 22 Bl 6 19 3 20 30 Bl 2 22 18 10 24 25 Bl 1 Bl 6 5 Bl 3 3 26 9 23 5 23 Bl 2 19 Bl 2 21 27 Bl 4 12 10 7 13 Bl 6 2 27 23 19 7 18 30 3 15 21 25 21 1 17 15 4 Bl 3 Bl 5 12 6 Bl 4 29 24 4 Bl 1 20 GMD Metabolite Id Metabolite name class MPIMP Metabolite Metabolite isotopomer Metabolite stereoisomer Metabolite formula InChI Metabolite CAS ChEBI KEGG MapMan 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- Alkane M000570 101 n- C36H74 InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3 630-06-8 36.4733 63.31425 13.60868 30.73111 39.53113 7.395344 39.5406 24.14729 27.64694 25.24721 14.37491 6.969798 13.68316 18.00636 22.6382 23.6913 15.35582 15.27297 9.946239 8.710052 8.188958 33.29606 24.92443 81.10268 24.44047 56.72228 21.8655 3.662591 59.6875 3.202069 15.49532 9.023852 8.629732 3.028609 23.28715 5.359891 27.12826 39.76624 37.61483 18.71404 72.35382 28.43777 6.321893 11.28177 77.60885 34.56476 26.65471 9.963377 14.14708 2.233182 78.066 39.41908 9.511825 8.872355 27.8882 5.114608 9.353046 83.79858 5.419316 2.539338 26.63432 13.33711 46.26896 27.4302 79.77971 56.70026 62.57352 12.33244 7.079618 24.81747 23.20346 11.27863 4.989275 8.846381 58.2221 32.77553 20.10459 23.6005 100 2.989809 29.08986 72.82449 32.61407 27.53348 20.44257 6.470141 2.719435 25.47985 11.82764 50.11733 9.968554 68.50131 47.27741 35.62543 8.430574 6.266311 38.95081 8.887658 6.33693 55.47703 38.81735 69.63499 36.38277 71.77402 22.64598 2.723103 3.698802 11.19635 5.318014 41.66882 8dfdfcd7-1ed2-4373-845e-054f5ad00089 Glycerol Polyol (Triol) M000053 101 no C3H8O3 InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 56-81-5 C00116 glycerol 35.03333 33.45436 33.98403 22.79754 40.5944 22.78023 50.55943 46.40553 37.17289 37.26509 29.54163 26.75539 7.60674 51.25101 30.37826 100 72.20853 42.35622 39.91864 40.62986 22.95978 78.53784 75.60793 36.44679 75.77158 68.17014 43.27338 29.85721 53.73204 21.52092 34.0846 6.459757 5.857955 28.32556 6.066862 37.68622 32.84746 33.90898 60.08435 77.72731 15.80806 41.5597 25.50919 27.20459 32.64129 44.33422 29.37086 47.52438 36.20188 27.48843 42.21763 35.94576 10.13216 30.1831 36.6624 25.98873 36.82032 13.53828 32.21923 33.83308 65.14761 62.29385 30.67394 6.852903 17.81156 36.99457 14.45733 45.38624 39.82178 44.69182 97.7348 33.78844 4.757497 7.542257 37.17127 10.53679 30.7502 43.06002 18.0442 33.5248 26.40797 39.08832 35.2964 7.317246 31.60139 53.59378 26.70264 38.72854 37.65482 31.66819 47.33757 44.77555 36.62325 34.29128 27.59421 25.20016 35.2928 48.14698 23.68664 31.58379 9.360754 14.34155 32.15244 45.80969 5.42381 29.95782 24.32242 25.17205 8.037082 43.19057 0c9a2dc0-fea2-4864-b98b-0597cdd0ad06 Malic acid Acid (Hydroxy) M000065 101 DL- C4H6O5 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 6915-15-7 ChEBI:6650 C00711 malate 34.72828 31.72227 81.28028 35.00355 15.31895 25.49781 28.38363 61.03582 6.396532 12.06934 13.61877 20.60825 0.4763823 20.70611 14.11194 1.985435 28.65426 30.87457 23.58756 29.45965 21.29481 12.92197 2.554638 65.04235 31.94495 59.8293 11.96931 35.05803 19.52788 58.87567 37.36858 18.28104 9.030712 34.44005 72.77691 31.83505 7.889318 0.03192781 28.44032 67.39804 31.39257 67.49629 16.11018 11.25974 21.34317 34.56792 8.772544 47.26867 14.68567 16.49853 33.20606 19.80785 12.43178 0.04794247 11.62017 25.82583 10.40407 11.72649 20.35471 0.8618551 50.92474 68.61712 8.98496 17.69262 2.205963 30.73027 3.741338 21.66272 13.22582 11.72898 30.87201 51.7555 65.04379 15.18207 0.612366 75.39668 3.547507 11.61438 7.058048 34.87601 37.76777 17.37158 89.18594 29.01353 29.3797 7.791563 16.01793 28.17503 12.38795 23.05826 84.17957 0.9431702 79.06624 100 0.06945489 7.950892 13.09544 50.83674 0.1090283 36.79645 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 96.23568 93.92971 95.9217 97.51244 94.08 97.83694 96.55173 98.1636 96.23568 94.08 100 96.86985 87.76119 97.67442 95.29984 93.63057 98.32776 94.23077 95.9217 95.14563 96.55173 98 96.07843 94.99192 93.33334 98 93.63057 97.83694 98.1636 96.55173 93.77991 87.76119 87.76119 94.83871 87.76119 97.83694 95.29984 96.39344 99.32433 92.74448 87.76119 94.83871 96.71053 97.0297 94.53376 97.35099 94.68599 94.53376 94.53376 95.60976 98 94.23077 87.76119 96.71053 93.48172 98 93.18542 87.76119 97.0297 97.19009 98.32776 94.99192 98.32776 87.76119 87.76119 98.1636 87.76119 95.9217 97.35099 95.29984 94.38202 97.51244 9.453376 87.76119 98.82353 87.76119 93.33334 95.45454 87.76119 95.9217 94.83871 93.92971 94.99192 87.76119 98.1636 94.83871 95.9217 94.38202 95.76547 97.51244 93.18542 94.53376 94.08 94.53376 98 97.19009 98.82353 97.67442 97.19009 92.59843 87.76119 87.76119 93.03797 94.08 87.76119 96.07843 97.83694 97.67442 87.76119 94.68599 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 41.45177 39.53276 90.63345 49.87111 38.19169 56.13509 45.06553 39.98441 37.24545 38.26045 36.88004 54.5762 54.18225 41.53973 34.43732 44.13536 52.98312 38.39205 57.30659 62.94945 53.37194 45.67334 36.5014 51.44231 76.43819 46.25734 35.79323 49.62049 38.98001 54.33538 34.99149 48.62491 46.87609 44.54406 29.65929 52.18149 40.13479 44.12469 46.60313 45.5906 35.93402 36.65131 67.37341 77.26874 42.99927 37.67682 34.72733 37.06538 35.92078 42.19874 50.43535 38.65585 54.69778 55.20762 39.71808 53.24506 31.1301 39.33716 55.9915 43.60416 42.29328 39.50807 36.22454 29.34283 49.08981 54.16443 36.55145 76.66885 51.52398 37.02653 45.5649 36.19276 3.441124 47.0067 40.1619 39.16611 36.352 38.12346 45.05497 47.12003 36.62944 45.05904 35.22681 31.00387 100 53.1332 49.39896 33.39939 58.1449 36.19732 33.46862 55.14297 41.87489 37.80613 52.21986 51.18729 38.75313 32.95627 56.36166 52.39865 42.3574 35.59146 34.79966 46.60861 30.33029 40.16164 44.77349 87.26134 43.98993 37.67214 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 53.20256 49.50841 91.14248 65.1602 44.72766 57.66818 57.97545 55.55414 43.82027 46.3803 44.23692 55.8207 49.4157 52.63501 43.91819 51.78623 67.81615 50.14758 57.88481 63.28724 53.2889 57.14383 44.99874 69.42868 96.13961 63.46855 44.01536 52.38342 48.46178 60.30655 46.14865 43.83442 43.20537 44.02003 34.90232 52.32052 50.1984 58.9991 60.74157 54.08475 39.10973 49.25247 69.93447 77.42603 61.69494 46.73301 42.46629 47.62697 49.77619 44.0001 67.67942 48.42342 50.61511 55.77438 50.15536 52.89021 36.36222 41.66924 55.57245 46.58783 51.69927 47.81929 45.91399 32.82457 55.9941 73.29468 40.257 78.53241 49.75041 46.04123 54.66849 43.9326 4.576531 43.77874 51.60616 44.81779 46.02602 47.40483 50.55626 50.85625 50.91991 64.66884 45.32271 34.57055 100 52.09674 52.30103 39.8971 58.4807 49.72504 41.32115 74.13551 51.88189 48.9526 49.84342 52.77224 49.95355 40.6939 58.15109 68.67754 47.26177 40.47923 49.39128 68.34718 34.64538 39.8835 45.54636 88.81734 40.53958 50.62255 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 26.80562 26.2203 100 36.05239 22.66268 38.0921 29.81711 23.14513 29.78304 15.49938 27.40248 34.16553 76.64835 38.21727 32.64952 11.03192 16.31429 32.13765 16.02604 30.56408 28.38395 19.57279 64.32402 73.85506 19.45885 28.41417 22.30612 24.00612 35.23566 27.88442 75.08237 66.27826 27.30194 76.81876 28.3307 35.17952 46.8075 38.13383 88.2606 35.06193 42.32531 39.18883 55.91913 18.5382 32.38223 15.12139 55.00161 17.91808 35.15074 26.61505 62.55048 37.70651 31.33486 42.37209 26.88827 84.00718 45.13542 25.01886 15.3578 33.46438 31.8114 78.60878 93.2075 31.57347 76.69288 39.2789 32.77868 24.32941 84.78842 24.1087 3.221759 63.13447 42.42541 77.09817 36.43689 42.09044 38.68796 31.24763 19.28889 37.1952 31.95258 60.55304 49.13165 26.06404 26.95182 28.52153 29.71233 44.26147 23.27772 40.35524 34.79284 20.29076 38.34858 27.38104 37.32659 21.46121 40.01437 33.2528 57.60423 53.58983 59.15788 53.46275 78.88895 33.02732 23.77991 46.75821 61.26454 35.95948 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 73.83846 32.80524 24.59748 100 53.53526 49.93543 78.39915 72.20279 29.32264 46.65705 47.02178 49.8714 10.56376 25.72545 25.37684 55.28293 22.28927 20.89586 20.52597 45.51199 27.69034 42.69408 28.3334 41.75223 91.23375 56.42611 26.04045 18.95247 40.76912 25.1022 64.32226 8.417122 8.858516 17.64378 11.8438 25.96544 44.70225 66.29916 31.4985 24.14216 9.09263 67.01845 27.62091 37.68664 21.55465 19.32913 24.66932 24.74046 22.77357 24.12275 59.71589 61.47911 14.6256 20.32525 31.06789 31.63185 20.74348 11.38724 29.96105 22.48779 53.80565 23.49077 46.69247 5.912901 22.59423 88.95802 13.04141 55.41931 33.16335 31.19142 23.37378 20.11954 2.827327 8.871027 38.12797 11.73639 35.77602 39.78844 38.37663 23.39078 61.26884 39.381 19.731 12.21711 47.61752 45.02277 18.70244 20.10604 17.76563 27.95201 21.18927 64.70885 59.93852 58.19557 20.90287 40.2853 16.3577 21.15973 40.90041 70.30009 14.00235 13.52936 22.12358 24.13633 9.224422 19.14016 23.34068 75.33761 6.524951 55.95603 b8926297-132a-4b5d-b9c2-294f3f006246 Dotriacontane, n- Alkane M000567 101 n- C32H66 InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3 544-85-4 ChEBI:36020 53.00763 58.85292 74.51702 55.26271 52.13543 40.93139 57.633 45.82893 43.31493 44.98421 34.56157 41.39944 57.48637 41.26513 39.44876 47.67133 54.04572 35.20164 53.6845 54.28291 45.39038 57.81147 42.97987 79.25549 72.71108 64.16969 39.83969 24.0316 63.45207 27.0252 37.72495 45.04826 42.85545 21.04398 35.58388 37.09584 47.39348 56.47644 57.93881 46.72358 58.1121 44.88605 32.45329 66.06129 67.87823 49.46628 43.06911 31.79836 36.15831 18.65003 75.54665 53.67246 42.67049 48.21211 47.97341 32.49531 26.71403 67.50006 42.44773 21.29356 50.44475 39.86913 51.80659 38.15212 73.12239 79.42816 56.27727 61.60637 41.14544 44.03379 55.33181 33.13813 5.072699 40.81274 62.00767 48.72624 38.90858 43.96308 73.28164 22.67957 44.02092 73.1556 45.59078 40.41644 100 43.75725 25.31301 41.7209 51.92232 52.48921 31.42511 77.81952 59.3773 52.01664 48.54139 42.89705 53.57447 30.00406 45.14937 71.53078 53.50085 57.76046 42.6055 69.59809 35.17477 17.19827 22.54876 71.00196 29.25513 51.63667 a4b5fb11-a4b6-4d75-9860-2acf670700b9 Aspartic acid Acid (Amino) M000033 101 L- C4H7NO4 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 56-84-8 ChEBI:17053 C00049 aspartate 47.72128 71.28642 46.10719 33.42666 29.84307 32.35518 53.17962 77.89471 52.08576 42.86497 69.89094 30.98217 11.74352 36.75493 62.86955 9.149177 90.464 57.32065 42.2392 44.37779 35.05764 37.95732 12.84678 65.30312 41.62043 74.11441 31.76578 39.97044 41.78782 38.6024 36.2291 10.11012 10.41541 27.01941 8.708246 21.62482 63.53052 84.4604 55.07723 18.5584 14.36221 33.52487 35.51905 47.53173 71.44279 34.92001 58.39002 46.02627 46.95286 22.64102 64.24911 35.49195 14.2827 49.55031 58.98175 52.82473 44.93896 14.90517 28.64734 27.21758 28.86252 38.16571 47.78882 8.527729 20.63808 56.11018 15.1906 44.09205 32.10808 41.39051 17.28073 25.78552 6.739757 9.641984 41.97168 12.77782 72.39383 62.68669 19.71187 30.40146 71.7718 100 57.57815 10.13887 43.55398 17.0551 36.12383 39.52148 38.01982 88.35635 48.02213 75.29962 40.6964 50.32188 33.01229 37.61271 50.62387 31.83076 29.93452 86.2163 13.0605 12.93814 88.98258 59.1939 13.26223 20.69187 30.01605 35.66187 9.180369 86.81525 2027729e-091c-4f23-87aa-2d40d8a5c67c Pyroglutamic acid Lactam M000037 101 DL- C5H7NO3 InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) 149-87-1 ChEBI:16010 C01879 pyroglutamate 83.38078 46.59478 63.97744 68.22054 37.47702 38.34876 44.85569 100 57.47421 33.29286 61.8875 30.57747 5.421962 71.22058 48.72337 11.94165 78.77697 55.86774 36.9078 35.93323 35.30095 34.56406 25.15125 67.30418 53.86193 53.44992 30.64112 53.03071 42.66011 47.36449 83.99777 5.63848 3.486354 38.83191 5.45785 27.0075 47.99833 72.32104 71.1412 16.99045 9.814544 54.75132 51.76222 41.74964 69.89801 45.37166 57.57404 51.20007 86.11854 30.66824 80.61298 59.14521 5.186565 36.75492 50.94572 45.75456 44.81122 8.118231 30.57201 40.41732 27.4678 47.02355 45.40256 4.495054 6.549694 77.30368 8.640754 50.30044 28.54612 39.2364 18.4889 44.74253 5.813566 6.034517 60.02142 5.176086 67.64697 47.26516 9.499961 35.56373 79.21783 75.45957 60.33626 2.645411 55.38914 24.03238 37.21785 54.02807 39.85046 74.10928 58.15881 63.84649 70.46981 78.05518 28.30914 32.63298 51.32261 38.80933 34.61064 69.21284 7.358601 4.474456 90.91656 98.31243 9.012676 31.17556 31.50437 44.46288 9.25579 57.97118 3762963d-6c2a-4bff-ad94-3180e51bca68 Benzyl Alcohole Alcohol (Aromatic) M000422 101 C7H8O InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 100-51-6 ChEBI:17987 C00556 benzylalcohol 15.68322 21.14839 71.16695 70.13129 20.74545 58.72968 19.07295 17.85847 30.20482 30.55362 24.3751 69.85198 33.65615 66.09846 34.19787 50.46648 31.44673 24.5463 48.54336 60.78922 50.80792 42.06997 32.41617 28.71166 49.94402 23.95793 26.49171 27.27398 30.94849 16.43344 24.15137 36.32775 29.74322 27.09674 23.86737 45.8171 37.03462 28.1765 39.25079 29.87242 25.58963 21.2243 38.66171 70.92278 25.15916 27.3049 32.00077 34.62676 66.26128 29.21751 23.06229 23.00898 40.91244 42.47407 25.20617 54.03786 24.67821 29.2064 52.34259 24.80367 40.86315 23.97595 18.92546 22.22754 34.92772 26.1454 23.94108 72.05343 52.23341 27.23459 21.85613 39.86251 2.09975 34.46049 19.91378 29.19712 25.89029 41.07901 42.17533 25.42231 13.33281 31.51643 28.61897 24.33535 88.42221 57.863 16.13564 23.03015 50.80893 23.98377 22.42167 35.5807 23.74576 18.82363 39.83372 56.02618 36.06023 23.96156 44.12063 18.71581 36.62093 28.44758 19.85923 29.38247 18.20535 25.6243 33.54196 100 34.45998 29.36225 cd7993ea-ad14-452a-a907-33376cc98790 Stearic acid Acid (Fatty acid trimethylsilyl ester) M000485 101 n- C18H36O2 InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) 57-11-4 ChEBI:28842 C01530 stearic acid 50.2895 40.14169 48.734 28.92822 31.37503 19.85769 53.10989 54.25989 18.47763 21.0906 19.48737 17.52355 20.08429 45.61673 18.99282 20.97752 67.02987 43.26172 19.00756 22.65016 16.61443 23.06199 18.65426 66.35453 100 57.72624 19.70515 23.29158 34.98628 28.95762 38.05906 19.04025 17.64344 18.62588 13.75028 13.68866 23.48465 55.24453 27.60917 45.90702 48.41828 34.63765 33.5953 30.66166 60.07959 20.34884 17.90017 38.99783 43.2663 13.4405 57.72157 41.19994 20.2575 17.93396 21.3003 15.56092 28.03237 49.14022 16.0087 15.00277 24.55641 41.74758 33.98479 12.94331 63.58002 75.46481 48.7933 33.35965 13.93708 19.84212 98.9967 39.80448 3.625399 19.26795 40.89831 18.04446 20.53605 17.55236 67.14935 23.15641 49.09067 58.3597 19.43041 16.07291 40.74899 14.86461 18.84178 19.25659 20.09355 48.3079 33.04341 75.92529 45.50091 47.33359 15.49827 13.80117 19.62141 34.25917 17.68986 67.07071 18.54272 47.75965 44.68967 58.50309 13.44009 14.49638 13.1713 32.37946 20.80774 46.38876 bc10f553-5d5d-4388-bb74-378ed4e24908 Lactic acid Acid (Hydroxy) M000100 101 DL- C3H6O3 InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6) 50-21-5 ChEBI:28358 C01432 lactate 33.13205 31.01025 48.23229 7.506743 40.93541 24.35855 37.32238 49.59563 52.94517 57.84538 31.53194 30.22245 19.90516 26.52873 32.76588 83.53936 63.83578 38.86087 51.88423 34.29617 24.77325 56.79782 93.34457 38.33149 68.40104 49.69526 63.19555 43.64901 47.31916 27.75242 31.01409 17.45925 12.31627 36.20768 15.30457 58.88315 22.62233 46.1664 100 42.5369 16.41648 33.07858 33.76337 37.64151 30.42092 38.80537 36.56439 36.71357 34.44049 33.60758 44.30877 40.77093 20.55629 35.56793 29.48753 40.41339 31.05194 11.42629 50.79544 36.58387 62.76722 43.46156 29.6611 17.75219 23.29792 30.92387 20.1947 54.40123 41.13203 30.02737 88.00879 16.58156 5.420604 20.22832 46.20963 34.96881 34.15166 57.29606 18.3978 31.32188 30.26318 57.86848 37.44761 19.09845 39.47623 92.67641 36.79015 38.86186 48.0541 40.15113 31.25218 33.80157 31.19806 38.14139 36.27811 31.73423 38.2944 34.9299 33.67743 32.7204 27.4289 13.05422 45.14531 56.44952 18.0441 33.89107 39.06516 24.98244 20.56101 44.01319 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 74.11106 65.24264 58.3136 55.12069 73.75932 56.61092 61.64313 66.10107 71.15179 51.37952 55.52752 45.79253 52.5012 60.39442 52.61233 100 48.495 47.37779 57.87398 55.16998 67.15013 86.53166 58.24144 64.12173 74.76646 55.95804 59.55463 79.15914 43.08923 66.57939 54.9802 68.03703 41.63015 76.49463 61.34932 58.96519 75.93031 46.66824 52.62097 64.56409 45.10172 60.55116 50.4743 56.89275 66.54319 75.90731 69.42265 75.05834 52.34975 73.36453 64.77378 79.59941 67.5983 51.799 63.41438 65.71996 55.19213 61.99027 75.57684 54.02236 58.74914 40.23214 7.974197 64.24468 52.92658 79.75637 42.64458 55.02341 68.8336 56.22507 61.45004 70.41347 73.07277 61.77935 57.34463 60.08678 61.63239 62.0163 72.43733 70.84763 84.58862 66.14218 52.46516 41.63723 70.00456 65.52435 72.10915 72.37024 72.15895 80.33131 47.48833 71.69821 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 8.97175 10.24231 81.5188 52.15473 2.363178 18.79633 6.637228 8.031089 1.675869 4.345063 1.914537 5.933602 0.4039936 3.820576 2.647501 0.629025 4.559766 8.508895 4.27143 13.63681 8.270214 3.87851 0.6104463 36.76894 35.5491 13.32172 4.10415 20.51262 1.271498 57.89002 3.473185 0.1795024 0.2794724 7.106577 0.4114133 1.38917 27.80642 40.62307 28.63004 3.32374 0.2065739 3.054088 65.35738 17.43046 60.94154 5.923533 2.322844 12.61404 20.218 1.353288 12.40414 3.021867 0.2419576 2.927366 29.08868 4.452881 2.160408 0.3566833 3.178388 9.824182 2.136338 1.40438 2.408834 0.2848644 0.3413503 37.23346 0.2318704 66.06062 1.067385 8.292082 1.135547 48.00529 0.2789291 0.2683142 3.392664 0.3011341 2.544449 1.989514 0.21056 13.91719 17.76799 30.68456 3.187686 0.3821199 100 0.7221382 2.250302 0.7498253 17.63458 4.434661 2.069283 59.7156 9.940383 4.012477 1.164078 3.362755 18.66844 2.66866 10.50816 50.9063 0.3894362 0.3375348 28.4975 31.42037 0.4418146 0.9098172 3.204476 45.98487 0.2554491 3.847802 1f9436b3-8b0d-4ac6-a004-4249b0bda436 Phenylalanine Acid (Amino) M000011 101 L- C9H11NO2 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 63-91-2 ChEBI:17295 C00079 phenylalanine 22.67019 22.96662 19.45923 19.46052 73.32124 16.5668 24.44426 17.90305 73.20294 30.59425 59.93819 25.50265 34.31704 38.14366 19.59295 100 34.85087 30.68609 21.93735 30.73001 33.86723 55.22461 28.08789 16.40811 28.85571 25.53849 22.46121 91.68391 18.32431 52.26648 29.34385 47.46695 18.63943 37.23444 23.56577 12.11261 36.18613 16.79208 24.02032 23.49502 25.20304 65.87874 22.05818 32.53788 42.23465 21.08504 24.82653 40.19373 19.39235 50.33395 58.02858 36.32757 29.53852 25.95435 41.66415 62.38345 18.52751 24.08195 75.72222 31.36296 30.12827 8.208607 12.27053 29.12833 50.97557 78.26512 19.071 21.26446 28.85597 41.7221 25.55626 62.05202 30.3384 50.59953 22.11886 51.64222 49.26757 24.86561 21.80503 28.40536 74.53369 35.55459 18.09888 29.74295 34.73987 26.52211 5.87993 34.82119 22.36623 4.451023 55.7348 28.98898 16.21691 2.382839 40.4665 75de42c3-7c3b-4802-95e0-463f02268bdc Sorbitol Polyol (Hexitol) M000055 101 D- C6H14O6 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 50-70-4 ChEBI:17924 C00794 sorbitol 2.191047 4.147534 30.26249 4.643792 1.055176 5.425346 5.491435 4.436305 10.17418 25.27506 100 22.60658 1.574875 29.04321 3.130474 30.82728 5.025389 7.241801 12.29926 3.047405 22.42542 6.182088 16.70756 13.85314 2.847885 7.158038 1.534297 21.56188 2.786102 45.27504 4.514962 1.276057 2.735931 10.22427 10.73454 8.017286 10.37148 12.73518 5.39802 2.380947 0.9232987 1.723415 1.646813 16.09955 8.060483 3.730568 3.078032 1.850687 6.668318 27.47007 9.35143 11.17077 2.575714 4.130976 14.98525 3.895396 36.89001 1.237126 4.963501 2.963283 3.538776 26.14942 1.252595 3.436457 1.673066 3.56156 1.247373 8.716637 31.81907 8.357827 26.0991 0.4097689 0.778749 2.298239 5.928804 2.499031 7.221972 2.130904 7.317471 1.36079 2.13564 3.671713 1.453991 26.53009 6.060025 2.853379 5.699993 14.21361 6.309043 6.292138 38.02997 1.984601 1.273734 8.936448 15.04716 2.138168 1.513494 29.28819 4.393162 5.886968 4.094781 4.447389 14.86129 4.219851 4.025701 6.484976 14.95813 1.064147 23.2578 14.26023 37e8fffb-70da-4399-b724-476bd8715ef0 Succinic acid Acid (Dicarboxylic) M000074 101 C4H6O4 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) 110-15-6 ChEBI:15741 C00042 succinate 27.38956 28.78385 95.88184 31.85729 14.31778 27.91028 13.06136 18.16454 9.940524 11.07669 9.537779 14.05721 0.7276585 7.846872 14.28846 2.340523 20.30478 21.87975 13.46259 20.07715 20.46531 14.68185 4.091637 67.89497 41.22087 19.38865 6.851107 32.145 7.413258 52.98819 19.89549 1.720767 16.94804 0.8385187 9.044573 41.3997 55.82514 51.34639 4.435045 15.90734 59.64077 29.53061 100 17.23514 13.72095 15.60446 22.00517 9.405605 30.48413 15.5639 11.90019 44.84235 17.14722 8.045431 12.14559 20.09641 5.658123 4.472654 17.01264 0.8536131 55.57818 1.475428 59.40118 6.309977 13.86284 4.664044 43.37255 1.47833 0.8599533 18.62474 1.912558 13.18266 11.44034 1.204234 19.1835 38.21703 56.9548 19.12574 96.40361 3.989978 12.25952 5.893408 28.06284 20.16132 9.375392 67.01957 28.65259 21.17043 10.03511 14.63831 41.72037 6.356218 21.46591 66.51627 46.37344 59.21087 1.861746 4.625689 11.6542 50.48739 1.273858 16.92501 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 28.83918 20.70592 48.03877 91.73157 46.86628 21.38327 48.1626 25.3485 22.95403 26.37922 54.04291 33.75156 61.36089 20.61157 37.53413 56.14544 28.88115 22.6971 35.40553 34.23955 46.21276 34.83752 32.96029 91.80581 38.25595 45.38978 40.85894 58.42884 59.65295 41.1949 2.196146 44.17278 63.62516 64.95896 56.58292 47.75948 42.10738 55.98861 58.23776 25.97853 39.71278 15.06624 20.72526 62.20662 87.755 61.0249 26.32054 28.49094 4.099152 43.80865 70.67393 51.63485 24.49965 33.86552 62.89079 62.84654 29.97078 34.40209 11.4905 81.21376 100 64.3632 68.09185 97.00998 76.98128 5.775877 0.5558127 29.44731 4.256802 20.59307 32.05628 40.79887 28.69508 28.20142 17.36288 1.440835 76.2595 74.04661 36.85279 15.91361 22.33678 28.88843 55.12863 70.27483 25.47686 25.80654 48.33485 41.08463 32.28563 36.57097 45.67754 68.38903 10.06572 21.42998 25.82884 59.77144 49.39108 52.42441 0.3359686 30.97252 1b39571b-0ae8-4a9a-ae80-4b898d11a981 Valine Acid (Amino) M000030 101 L- C5H11NO2 InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 72-18-4 ChEBI:16414 C00183 valine 44.33288 19.26031 12.66391 6.755713 32.80062 12.92931 11.92801 45.18282 42.26669 13.98345 35.58272 12.31067 1.852598 14.38442 22.43901 12.07936 46.30903 20.48947 14.12548 10.62195 19.35325 16.59362 27.53879 20.64655 10.02247 14.74465 11.81534 12.27492 29.87775 7.274602 100 15.71944 20.85019 13.48112 20.2673 17.75188 6.340596 73.89082 8.663638 10.73136 16.0157 14.65934 26.00137 16.32919 13.87815 22.58444 47.24881 63.1603 26.27192 12.88361 33.64912 24.19438 19.41597 18.2935 13.26929 18.662 27.76221 32.30177 11.08807 32.8882 14.08372 17.82575 7.00474 5.010457 64.90255 28.15304 33.53648 9.662403 32.14413 18.60312 22.64036 9.945854 25.04744 24.14506 26.91861 13.62798 36.41585 38.41964 9.439389 48.21637 71.03331 34.31378 22.61139 13.74562 16.61696 18.46666 15.28484 26.33854 35.43247 28.01274 18.58361 10.52105 27.24151 6e52b5fc-5676-4139-977a-4d643eddb159 Gluconic acid Acid (Hexonic) M000508 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 526-95-4 ChEBI:33198 C00257 Gluconate 34.97623 40.44877 32.10399 22.15007 77.92344 22.70698 18.02004 21.47971 39.04504 49.0117 35.81145 60.07279 6.771532 36.94162 25.40072 17.5151 42.40016 45.35989 31.90814 28.4551 5.802784 16.27696 13.97433 33.62344 56.72132 26.36362 100 23.22103 53.78892 50.3245 36.8982 22.23264 23.60987 13.51271 28.13273 57.60204 29.68215 29.36573 15.81564 26.19705 30.48652 19.50452 6.88673 34.50378 28.54955 36.67762 60.45272 14.05288 77.4556 34.86427 38.8822 75.77496 60.10639 21.31398 63.65301 19.75764 38.7415 71.19158 45.59943 10.2148 8.11933 8.207123 29.18995 18.26664 46.22306 48.74428 14.62971 27.03121 31.10329 39.51552 36.73415 47.83854 28.54279 42.28271 19.98352 30.85823 26.89186 33.18841 42.96304 54.01657 39.0948 15.7718 16.88718 42.70514 23.89162 21.24543 42.05679 35.69028 48.09324 25.70657 41.67892 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 50.50846 42.5088 53.22494 100 63.2177 35.7632 48.8154 41.03905 47.54562 29.7094 57.07605 31.57827 3.455957 76.47012 45.32076 37.71495 62.60355 36.33255 27.70935 39.85548 34.2836 58.92253 59.79812 45.5258 90.74789 52.19824 37.73525 46.8502 74.51709 43.20286 60.8533 0.4894163 1.22245 47.79176 0.6599534 68.36468 59.94814 67.02038 42.78625 39.61015 1.016171 62.94389 47.30044 28.2901 36.24602 31.92949 52.32413 61.72227 89.52406 61.45724 42.99788 50.21016 1.060184 65.56919 66.33037 65.3965 55.85163 1.06172 50.57829 49.39034 46.76105 43.39913 58.45446 1.989942 1.868887 46.96722 1.177506 70.86086 80.45107 65.06219 52.39253 82.41282 7.122972 0.7234061 54.1207 0.7942743 37.83623 64.94514 0.8589121 31.20484 31.77908 37.0071 48.18371 2.012592 62.31223 77.87795 37.72698 47.7427 34.72351 51.00424 68.99042 75.45905 41.6011 48.35265 54.16016 61.2206 52.75917 50.87333 45.59404 51.12048 3.726296 0.9040567 40.22504 38.38955 3.001862 79.64564 54.73611 37.18392 0.5267966 55.43822 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 64.83054 51.56882 60.97804 42.20847 48.76127 42.42038 53.44991 60.03062 68.22993 55.08214 54.56844 36.40261 0.6682239 43.67019 63.8434 11.60636 100 71.08175 37.37448 37.31395 34.24194 51.60929 21.0073 77.55708 67.28909 57.27012 36.1132 43.25151 50.282 45.26567 51.30017 0.8929963 0.9861645 32.93293 0.7201325 45.01024 63.04021 51.26707 81.84207 28.77388 23.54172 51.91801 50.1217 37.74854 63.66093 51.05719 61.54905 50.89008 45.88062 44.51989 51.28754 57.54378 1.984575 46.65097 69.08149 39.90078 60.13655 45.67143 38.3506 38.04247 50.68182 60.53667 49.11527 1.787502 63.19641 76.9569 16.15693 57.92184 40.44475 46.15098 16.27145 49.29617 5.176512 0.9906965 49.13293 1.044894 54.71743 75.55691 26.42846 34.31532 67.84713 62.40753 62.52272 2.578713 64.84106 26.4953 50.08303 54.80784 40.34768 51.78204 70.53009 66.16596 62.54984 55.83541 52.32413 41.35298 57.27927 41.44423 38.05733 68.41834 3.475042 21.795 61.68139 62.13986 2.244124 37.02089 45.27634 42.43054 1.423955 56.49443 377cc336-5e80-45ce-8da4-586a79c1ea77 Psicose Sugar (Hexose, ketose) M000629 101 DL- C6H12O6 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2 551-68-8 ChEBI:130494 C01452 psicose 79.58829 76.99675 98.77414 67.30333 78.22237 73.83499 76.33168 74.18705 76.31682 62.42601 70.52522 76.14834 21.84875 64.92094 68.66206 63.58575 80.01569 60.35328 67.77673 77.40029 76.5242 58.6885 82.27418 80.0206 89.19041 85.21928 68.0216 81.46848 75.8899 84.89745 65.10889 19.20906 14.92615 76.44843 22.32031 69.8821 64.11136 89.16004 68.94787 58.88503 23.25269 74.52798 90.52323 71.5027 80.18444 55.63888 66.38854 62.70023 73.2252 65.02813 81.17445 69.24535 16.05132 74.44769 71.28008 74.6648 67.0524 31.71839 74.68334 95.77107 69.15176 66.64494 69.96793 18.47716 84.19724 33.7197 100 75.27951 75.55324 69.92096 59.00015 6.957882 26.36847 85.35735 63.23437 78.80003 28.20029 69.9642 65.53914 74.26779 64.882 19.44034 97.50654 68.8094 81.79654 62.95026 72.66603 69.4897 68.14063 86.33719 83.57307 70.98363 76.63936 81.61603 68.09772 54.70467 94.58523 74.74181 21.68808 82.7606 79.4132 31.81077 74.15201 82.0481 81.34422 12.60652 78.82029 d172ae70-f62c-413d-a64b-686f547d8d77 Threitol Polyol (Tetraol) M000469 101 DL- C4H10O4 InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2 6968-16-7 ChEBI:48299 C00503 threitol 41.44195 41.90461 22.92404 28.02021 77.40421 24.68538 33.42999 40.20496 64.51212 36.03197 49.76774 32.6955 37.18484 57.06884 43.41282 70.25537 44.14273 31.74993 25.20775 32.79989 36.72082 59.39527 29.65863 28.21782 46.05114 26.41561 25.34001 100 22.96918 67.4838 27.69837 75.33133 33.36206 35.80269 32.01084 32.04852 80.15868 25.22106 24.87727 31.61317 31.12318 58.04137 35.27221 31.24391 73.71087 46.38347 46.75706 54.67684 34.89219 55.62999 59.07471 42.20879 39.29592 39.8816 58.06189 63.84802 24.88511 27.8244 60.73416 34.63383 45.21075 20.9493 10.16075 60.64512 37.67997 71.04 26.83335 36.92801 32.74695 43.86703 22.5309 84.03469 46.80462 41.50618 30.56532 46.68963 63.85492 30.91181 50.5122 49.85819 68.82424 42.73014 31.04994 35.23573 36.35856 40.71808 41.86276 36.18861 49.54233 42.31169 23.29471 49.63919 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 56.6817 27.51153 11.65582 63.68469 37.69156 50.54395 52.84732 56.71224 24.21044 37.29031 33.65889 54.67603 46.67786 20.57032 38.10935 71.3355 48.9271 15.11525 49.99155 31.41764 32.88877 17.40078 34.3022 90.62579 40.94082 22.2865 79.15527 24.41705 90.93632 65.871 65.14141 4.911164 52.45255 41.18197 57.87238 26.68858 45.9083 15.04002 49.07519 100 41.2953 17.73105 9.14655 23.68796 53.54464 44.30104 64.47688 51.0976 49.00362 8.006074 18.92094 26.89186 31.71689 33.2853 15.3628 51.7597 68.67924 38.09758 51.75171 32.25787 20.33266 67.58588 14.82059 55.57391 32.8676 23.31473 59.65771 50.09833 2.247061 27.72446 29.6781 36.39405 30.81574 67.47652 49.13952 29.38577 13.80327 4.909191 39.09857 48.09334 75.2845 16.44046 13.5702 21.09579 44.60732 44.23872 52.12548 43.50895 24.55851 50.87107 8.047229 49.63232 54.69098 57.11145 5.833143 11.05208 19.38933 22.99745 63.51358 66.10602 85.87077 43.1422 896d4b7e-bf33-4d54-82ce-7360d88e8dc8 Pentadecane, n- Alkane M000535 101 n- C15H32 InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3 629-62-9 ChEBI:28897 C08388 45.96392 40.39621 2.192608 57.96276 38.30792 1.153511 47.38251 45.3977 42.95279 46.01266 43.86227 0.897009 1.441954 49.37105 40.75452 49.90283 70.4632 50.25717 1.813572 1.443586 0.8790677 54.51382 44.61997 57.93457 100 49.88765 42.26275 55.15704 40.27588 66.32999 39.18153 1.218406 1.182247 45.71592 32.93053 1.20175 50.04541 48.93431 57.73544 55.17757 33.03392 43.97416 78.93996 1.451176 49.8144 46.01003 42.00561 45.33682 40.90132 45.59609 56.78838 41.9559 1.594224 1.228767 50.09894 0.8911797 37.05846 36.72133 1.063062 49.60657 49.85419 48.37518 37.77553 31.73291 48.12609 61.57427 35.54242 1.392259 1.474209 43.93741 57.36118 42.28622 3.723426 1.177902 44.68641 44.49362 44.34116 45.30661 44.49627 52.33306 43.09848 51.50509 42.42434 34.66722 1.746528 1.353096 54.0043 39.12551 1.801796 39.48145 42.18553 63.17817 46.36512 40.33183 1.605296 1.161323 50.29979 40.2718 0.9946743 55.80525 46.42318 34.47743 39.70868 55.07244 35.154 41.55622 46.48543 2.440004 0.5528221 42.81659 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 64.94223 63.83099 46.72062 36.2431 40.65227 29.16014 58.07882 56.70768 26.28502 24.16803 25.45295 31.32935 21.11029 31.11233 7.014963 30.8001 32.38747 25.1074 33.93472 37.79485 45.51377 8.340395 69.41714 35.4855 67.89485 26.18731 52.20324 41.48577 38.74549 39.3841 3.574245 40.67089 36.81 39.86088 84.89124 56.32149 16.25198 46.28118 34.2632 31.93492 74.94821 29.41397 27.7882 34.19114 30.39186 38.45665 73.7443 41.09103 39.51663 41.25385 50.80384 32.55589 47.40172 46.27032 23.80302 29.06563 41.11546 75.51041 51.36622 35.44131 31.17681 4.035314 40.34894 4.476401 40.39033 27.36748 37.73463 31.0444 51.09665 67.0962 29.1352 52.00409 25.31808 43.23283 19.0789 30.51107 46.63183 36.78516 69.17392 68.22781 46.08916 40.03878 39.35724 38.87004 21.87695 45.04547 69.52582 100 84.87933 35.64945 47.67361 32.71245 50.01282 3ddb011e-f3a6-45b6-a2d2-77b2a6e8936e Nicotinic acid Acid (N-heterocycle) M000457 101 C6H5NO2 InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) 59-67-6 ChEBI:15940 C00253 nicotinate 59.4197 42.85582 69.91843 61.15524 72.62293 51.92916 60.59149 72.7474 50.78379 51.65049 45.02765 53.27711 65.18791 40.5131 47.53717 95.19692 52.60408 28.39173 51.0123 61.08629 44.35884 50.27016 62.41577 79.52322 66.72025 58.0649 83.95296 60.79558 96.84993 91.82332 77.05314 10.39802 81.16046 55.17912 69.24825 71.65221 44.18142 88.05537 100 40.7043 34.25882 32.06882 40.69261 66.47756 61.35816 95.85369 52.79941 45.19463 42.52513 48.13077 56.72019 65.23382 79.29226 92.31527 46.51563 47.22016 75.85647 66.00653 79.19846 65.45644 45.65962 56.80849 58.87839 6.92316 13.17283 37.82376 52.42549 49.46162 74.91704 51.26002 51.00021 35.03878 74.25655 62.8185 87.5315 34.48427 35.66282 46.41475 68.98918 54.83524 57.16082 81.73725 58.33206 62.36586 49.43077 52.4594 74.3803 68.29248 62.2785 56.5415 15.64923 83.82825 91.85668 85.5557 18.38134 68.86518 c4bdc5a6-a425-46f0-b6eb-7957c46956de Sinapic acid, cis- Acid (Phenylpropanoic) M000648 101 Z- C11H12O5 InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3- ChEBI:589794 C00482 100 38.5862 33.43707 18.17915 21.13687 18.49598 17.71663 28.17273 16.58536 33.62165 34.55207 64.53146 29.86918 64.50784 28.44183 23.6629 16.66944 26.66367 73.8061 36.79888 12.85948 28.67977 81.02851 37.12035 24.37327 34.09385 27.6307 64.45525 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 23.85188 41.85414 98.56655 12.03249 40.53572 45.88608 54.59832 27.34491 36.42875 51.21255 36.53153 43.73385 74.19464 39.1157 52.49425 60.22641 50.21016 43.19076 39.20542 50.69688 35.36259 60.02846 65.45704 49.00819 95.11431 63.83337 47.48402 43.53085 39.96104 56.40769 26.32671 66.27738 70.41735 30.00994 68.48827 28.29145 56.37818 60.19915 61.95988 48.05196 74.60043 18.30656 68.0071 47.97355 70.19462 50.33871 35.79013 46.50194 40.65783 36.32488 30.26855 18.08336 55.08688 33.55693 59.26403 34.04945 39.06184 77.43667 26.80625 38.4449 79.50193 43.59914 39.03936 60.29226 95.4724 34.96049 69.28782 82.66625 38.76454 50.19316 50.97821 51.47987 3.800753 66.26192 20.42449 75.23717 36.90485 50.18876 75.24774 45.95778 21.16221 50.83471 44.78976 72.29324 100 39.5197 38.41573 37.34962 43.46614 36.84793 38.23425 76.59923 27.40057 20.1168 29.48665 37.91661 50.80152 37.75513 36.48824 78.67872 60.0603 81.0741 37.35995 33.93067 44.33933 31.19529 34.91122 78.35566 57.26692 50.20734 70398f21-6d08-4f6f-8e72-7ad7efc52a8b cis-Aconitic acid Acid (Tricarboxylic) M000113 101 Z- C6H6O6 InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1- 585-84-2 ChEBI:32805 C00417 aconitate 57.14307 38.56535 51.94755 9.965661 19.81273 37.55537 55.79276 100 3.520458 9.518782 10.15787 36.26924 13.32886 20.43467 14.44558 28.71011 36.10332 36.70302 42.04387 31.38039 8.627262 75.87128 18.90748 72.40245 10.12785 73.31018 18.84026 57.34188 59.32624 6.695608 40.21162 11.34877 26.81936 80.38879 29.17853 43.38937 62.13465 58.4703 60.1866 37.62907 11.13755 27.18946 20.08112 20.74196 60.09135 24.79579 18.60139 23.3359 32.99186 13.33075 12.18621 45.2208 10.21229 8.994014 29.16683 81.66178 61.22763 11.12371 13.66522 17.24825 3.250551 35.18123 12.55942 11.6164 51.88318 85.44652 78.08298 26.83471 75.57735 26.70874 8.543089 34.24798 42.75125 9.183094 83.47216 43.73706 49.58207 7.016423 24.80463 34.6024 16.65783 30.95317 79.2692 70.49624 92.75018 14.78184 22.41007 44.18261 61.30399 730a9101-d5de-4668-97ca-7b6178b84417 Phosphoric acid Acid (Phosphate) M000075 101 no H3O4P InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4) 7664-38-2 ChEBI:26078 C00009 phosphate 6.766625 7.227208 24.30588 100 4.421782 8.337342 7.16849 7.279556 2.780474 3.145978 5.884001 4.662117 4.831429 6.909144 10.29269 2.96479 8.966942 11.94061 4.010983 6.285911 3.808468 10.23891 3.275209 22.22024 13.05643 10.853 6.675062 6.52235 4.333218 20.72578 4.376043 9.459902 5.357377 3.723607 4.565229 2.088981 35.17561 9.966395 40.04718 3.865232 18.72385 4.49145 24.66646 7.65189 25.03332 18.92935 5.206679 14.22895 10.85336 2.411919 7.268134 4.62242 4.99786 4.697363 35.62509 3.608623 14.21736 14.95621 2.343471 4.452096 5.396015 3.692463 4.801134 16.9023 11.1941 20.83845 14.14294 12.15554 3.055791 11.91902 8.405044 27.27638 0.7918693 9.96838 7.725686 11.33085 6.338072 4.873374 12.97888 7.51664 10.65999 13.61349 9.82592 3.368973 22.65895 2.1615 4.150921 4.294432 7.76535 7.574697 6.889526 23.71184 7.190942 5.803597 2.824142 3.56656 34.59209 7.119748 4.125952 21.66574 8.75763 8.199418 9.509432 14.29083 5.271495 2.609166 2.919747 21.57931 16.73371 8.340957 b9aaebc0-4a37-4fb5-b55e-7f5c204d6fa3 Propane-1,2-diol M001213 101 DL- C3H8O2 InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3 CHEBI:16997 C00583 45.12465 58.48925 60.13913 42.63671 20.26366 36.24525 52.66909 29.63098 40.589 31.34017 36.14929 34.14845 26.53085 37.00354 29.76338 29.04108 23.83084 81.30033 37.66936 33.33383 58.34607 49.5976 28.49791 25.89264 56.68138 37.57866 29.63943 100 5dff1f48-853a-4ce2-852c-81c871ef1da6 Nonadecane Alkane M000543 101 n- C19H40 InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 ChEBI:32927 44.36486 39.8008 89.70354 57.97536 41.46003 55.27983 49.92997 41.29611 39.05283 42.29992 41.54597 54.97264 48.58762 48.86781 38.17548 50.23179 60.50626 45.30018 54.87414 62.33353 51.27305 51.5983 41.52283 54.76275 88.63248 51.54078 39.26076 48.65728 42.0139 55.36701 37.62624 43.92178 42.45972 41.55039 31.49745 53.31245 44.38643 48.42188 52.01825 50.54382 35.84998 41.42327 66.88339 74.19488 49.93926 41.12228 38.01798 42.62206 41.18778 43.38869 56.12619 41.78854 49.43623 55.04505 43.30386 50.50382 33.06466 39.64965 55.8505 45.37152 48.21375 45.22869 39.25124 30.72646 52.81311 59.50526 38.59167 77.70701 51.30584 42.93287 51.96265 40.46404 3.791253 41.96882 43.21494 41.83543 41.25955 43.36058 46.60459 47.47841 40.09799 50.52646 41.50562 33.21161 100 52.84946 50.15272 36.84284 56.65371 40.37453 40.06284 62.51022 45.95156 40.27659 51.18388 51.58612 42.73882 38.59169 56.09928 54.58788 43.55423 39.1386 39.16526 52.70757 32.2323 40.31594 44.97173 86.16791 39.37844 40.91528 587ce5aa-008a-469c-ab39-82cc4d0ca779 Ethanolamine Alcohol (Amino) M000096 101 no C2H7NO InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 141-43-5 ChEBI:16000 C00189 ethanolamine 41.02307 40.90325 61.05471 22.79053 41.70129 31.70356 48.21217 40.51614 39.57168 37.7535 32.84698 33.51381 33.32368 47.37238 40.22224 45.62708 74.15597 53.19854 38.73233 38.79698 33.73759 50.82888 47.5936 51.08129 100 50.28908 41.06281 40.23227 39.9046 41.15962 36.28093 30.66545 29.89742 36.5824 32.63816 33.45044 38.65852 42.6109 54.11071 57.00367 37.19088 40.53167 57.41764 48.03292 49.0651 43.99454 39.18332 47.27415 34.58344 39.12849 53.04641 40.39011 35.49887 37.03142 39.94222 35.14993 37.0805 37.61906 35.20546 36.83488 44.24865 52.26788 39.24715 31.45712 51.29397 54.39008 36.89476 45.23906 35.0584 39.00042 64.43449 42.88576 3.866963 30.40928 43.41337 43.93646 35.59296 40.31744 43.20148 41.09321 35.52276 51.68152 42.60987 35.51979 61.36397 34.81602 45.93954 38.62882 40.75759 41.47821 45.38398 59.73984 44.13268 40.76431 37.37888 32.40416 48.68349 42.5821 33.937 50.56394 46.4561 35.80169 39.4063 49.54733 31.37589 35.06108 39.37268 51.53127 27.62436 42.90463 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 39.64795 15.95553 6.559427 11.93996 46.56947 9.040387 10.07901 39.49522 63.24448 12.25531 48.55305 13.58638 14.78792 11.71332 28.88553 79.62384 29.87367 8.448606 10.98092 12.09353 8.721007 71.54955 13.39589 14.35902 12.22983 8.597746 16.11078 77.65876 9.947042 91.42104 2.963411 18.3397 35.12482 6.346944 25.82409 9.67979 13.43592 100 4.887203 6.312845 11.0122 6.038117 31.91662 11.93612 15.39336 33.22806 43.09776 53.75283 18.4167 5.092406 21.5541 43.0611 15.9972 23.38937 9.449704 28.2741 45.42871 29.1614 13.50127 37.14088 10.92116 29.44534 3.295 7.532357 41.02964 38.70801 41.56728 14.69394 27.35235 13.9004 11.9464 5.329253 22.19901 22.35829 38.36451 6.589954 27.51751 38.01746 19.57801 51.29776 52.09278 31.15948 17.44463 4.76115 11.83934 17.74519 12.6971 30.05046 21.20027 25.76105 18.27157 4.50914 0.1834588 29.51327 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 28.5704 47.41982 42.49878 18.65562 37.92817 35.46569 33.23686 32.84388 57.71888 37.15953 56.08609 33.49698 1.922043 36.99982 56.72945 6.644341 100 56.77752 43.28556 31.35157 39.29802 29.86463 17.83842 51.23817 16.92621 52.01701 26.99134 41.06112 44.00372 40.40836 31.16192 2.987405 1.878783 33.39587 3.736912 29.14719 40.49244 59.90195 54.11222 13.27519 4.943799 22.70289 23.05631 40.10755 56.07981 43.23435 63.28933 38.74969 45.41898 28.49763 40.27958 23.20242 1.051806 49.04065 37.8877 57.63219 51.37915 4.966825 34.11179 35.14916 24.0973 47.94784 51.98296 2.735694 6.7207 29.2231 5.029889 44.20041 37.96161 37.5399 11.17067 12.40254 6.853244 2.101745 35.21855 2.315863 55.74155 64.11345 3.871942 26.45332 29.68106 72.72604 66.97575 2.827318 33.24107 25.15535 41.9177 56.56652 40.22563 77.10589 55.1094 50.56621 31.36924 33.38507 39.25261 40.75451 38.11042 36.15987 40.6814 50.20845 4.059494 4.566531 72.96446 45.15712 5.656305 32.58704 29.94298 24.5388 3.122133 64.17599 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 51.83194 56.48489 81.51073 40.02184 46.47599 45.7935 48.70512 46.65573 30.7205 31.81622 36.69033 47.71115 9.837342 41.04111 6.2629 41.22065 33.32452 35.29526 44.77789 49.59556 40.17234 8.359608 58.40012 31.24138 53.97224 36.35527 60.3152 48.64472 68.92643 39.31564 48.11639 31.96118 51.49081 67.04593 47.27287 21.97372 36.12441 77.55864 48.16521 56.38435 38.07125 36.07077 41.68462 10.18588 31.75357 46.49212 39.35083 42.19082 47.63927 49.62286 36.1054 47.2538 54.84102 35.01471 28.92185 43.20078 57.83349 74.32427 39.14525 43.95994 8.819401 44.84951 4.652057 4.438888 41.51922 33.3252 43.67937 51.81912 47.02307 54.00375 40.98304 100 22.12878 42.79468 30.61504 43.66388 37.55103 33.61404 63.91199 54.18164 43.29548 44.30981 45.80309 52.46807 32.71797 55.4873 68.80264 55.79159 59.10612 32.1855 46.57473 84.33757 46.76944 695ee371-8df9-4915-942e-8b5ea4c7cf09 Trehalose, alpha,alpha'- Sugar (Disaccharide) M000671 101 D-, alpha-, D- alpha'- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 99-20-7 ChEBI:16551 C01083 trehalose 46.95856 52.59547 61.1146 40.26707 51.63788 46.77992 58.16406 41.54649 41.57392 30.71735 22.5073 47.53232 31.30342 38.07375 29.74979 53.48592 29.77135 53.61949 48.5252 55.69395 29.16622 33.34697 55.89609 35.09313 44.19771 33.38875 95.48806 46.35239 44.62864 48.62626 53.32104 68.99603 39.54876 57.29326 48.43158 34.28399 62.52733 49.40235 49.53788 54.26373 32.58915 33.35263 35.79444 36.39904 61.90454 77.08261 78.9484 50.64525 33.01364 54.43086 27.61809 65.70789 40.71643 39.60875 30.94681 47.85858 59.75846 60.68222 53.43609 29.65179 40.53437 26.86346 6.393964 49.93221 28.81774 38.73014 41.44087 36.65846 48.42456 31.06373 72.12829 100 50.74666 24.11455 53.40281 48.69007 32.19396 50.41498 54.17257 39.8107 70.78284 74.62354 47.28221 28.27476 56.60229 48.87821 54.05164 50.51487 65.53385 48.9909 57.2822 41.62907 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 45.1534 44.81808 91.95411 53.06536 40.00726 55.07764 46.47924 40.70291 37.08318 42.51595 35.61233 55.04203 52.57861 41.64334 37.22974 48.49737 52.6126 40.17624 60.46012 59.81989 57.80719 48.55479 40.71315 61.83276 77.62102 47.51891 38.67332 45.87509 43.84132 52.63568 34.47133 48.97317 50.02515 45.93969 31.29772 53.09869 43.62614 48.37823 52.63886 45.97278 40.2619 41.20165 63.78007 81.45329 48.50042 41.9852 37.96437 35.73925 37.79184 41.23721 54.96831 42.26977 52.2234 53.09104 43.3821 46.20092 30.94296 43.1349 56.98758 44.56478 46.35756 41.63649 38.88836 32.28888 54.26803 62.48006 39.04026 81.69395 52.66047 43.00063 48.06407 33.89651 3.849856 45.43211 46.53905 44.62268 40.27249 39.41938 53.21603 42.44413 38.33104 51.09258 39.19143 37.45527 100 52.29644 47.2628 37.92781 59.73894 44.01955 31.34243 60.93018 46.67837 42.53638 54.17241 55.24928 47.99625 31.48665 57.5912 55.48719 43.3442 39.00388 36.89307 54.31965 31.18282 35.8529 43.87046 80.4184 42.52509 44.7858 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 17.21691 40.68506 88.95767 5.632761 27.60896 48.11526 28.37078 20.61655 38.84717 39.40491 29.06227 46.64823 56.97836 31.81822 42.36853 43.17346 70.60645 53.32267 54.11169 55.56565 48.42155 52.76041 45.15284 50.92456 100 47.46772 45.95597 54.13403 37.24638 61.84954 17.22923 53.66028 52.52997 45.38747 44.83019 49.81358 42.43143 38.25229 61.40768 61.0396 45.86317 15.56814 72.0543 71.71371 50.83267 52.43165 41.51781 43.94071 27.37864 40.53238 30.80604 16.29733 54.7228 50.90344 47.29781 43.25172 33.38124 48.18121 55.30328 45.65129 44.64848 53.81958 30.02553 42.05943 58.4761 28.14367 43.88771 71.38107 46.14643 39.53036 55.29844 43.56579 3.645823 49.59809 33.82543 61.54728 41.07361 40.92071 53.55299 48.8124 17.97812 50.51613 50.56559 46.91921 95.94592 41.4433 52.99587 41.27357 54.05983 35.61612 36.88284 54.91678 22.20663 19.41663 46.9256 46.67756 58.11521 42.95031 48.65607 47.71883 65.66344 46.35972 31.83729 50.20232 45.76209 39.46508 45.02632 74.93093 41.95575 34.66524 b72ba06c-60e9-4a83-a24a-a2d7f465bb65 Glycine Acid (Amino) M000031 101 no C2H5NO2 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) 56-40-6 ChEBI:15428 C00037 glycine 33.708 18.84776 12.54223 8.49706 63.0918 10.55743 16.94095 25.30145 67.8354 30.99274 54.16725 9.066329 0.4875075 15.74488 24.21312 12.50795 100 33.7284 11.62256 5.401565 14.15987 19.32216 21.17788 20.2974 11.3841 8.871592 13.32141 10.96488 42.75889 6.662505 75.92814 0.3462485 0.3663046 9.485472 1.930234 44.72095 15.44056 15.56417 15.06336 4.543275 0.4613414 60.55574 8.105435 6.955884 12.63616 8.308633 48.81532 14.98546 13.37305 50.22654 27.79176 49.34281 1.637547 37.0725 14.8292 31.87935 48.49316 1.049585 29.27782 14.74277 10.06573 31.62045 42.83936 1.021729 0.7788157 24.8263 0.6615673 6.540017 34.40016 14.99962 24.86206 6.590686 4.330886 0.4484979 29.66036 1.188236 53.12908 48.59164 2.75077 6.376921 22.95189 21.12529 22.4319 1.283103 7.017231 20.01303 21.51003 25.19416 7.201016 46.99543 46.06688 10.10506 32.89981 61.02517 39.24709 27.59491 11.42519 19.00971 22.18116 19.63702 0.5000961 0.7265205 28.61138 15.22831 2.23475 37.8035 20.74749 7.508507 2.174424 39.47723 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 9.644161 20.53139 11.21569 12.9157 36.15981 4.871518 3.142459 5.384292 68.62463 24.01724 33.99127 6.382899 9.585539 25.64444 28.7924 25.53846 4.924434 25.73594 8.617909 27.44394 38.37294 100 5.320279 6.31876 8.211263 23.23775 1.371385 64.79565 1.804139 19.74727 3.831997 23.70004 9.375539 7.858788 14.70438 7.215748 34.44993 0.2705833 7.960351 6.993016 13.97832 41.26347 3.506305 9.225019 11.69528 16.38128 17.54525 62.37957 10.86428 31.74031 19.35745 16.70575 4.286895 14.73614 12.08098 47.70844 1.826509 3.443611 70.41684 23.05046 14.68069 2.278242 6.616387 27.08862 33.28307 67.51354 0.8856121 2.749881 9.907465 21.74528 8.561831 53.39487 6.293925 46.51506 17.13912 39.21595 14.2754 3.514552 9.855227 14.10178 94.67442 29.91355 14.21764 4.350269 21.33372 2.750848 25.21274 14.20668 11.44799 9.626408 2.003028 20.45305 dd3ea070-54a6-4ea7-b99b-a6e975fdd204 Galactose Sugar (Hexose, aldose) M000043 101 D- C6H12O6 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1 ChEBI:17118 C00124 galactose 58.97948 42.49115 87.60835 82.58857 57.52697 45.39206 48.73856 49.33509 52.66531 41.09359 50.23082 51.63341 6.966628 58.87031 35.38274 39.48281 58.40977 42.41777 33.24517 56.8694 63.80257 61.18076 64.00205 48.55571 68.00047 65.12207 50.7296 75.30988 53.42721 67.8136 56.28957 7.84684 7.054351 59.66469 7.704953 56.8602 46.02297 95.2186 53.22687 50.58414 8.151683 65.72369 66.92348 38.92479 52.03377 23.36749 37.31187 48.51826 76.47778 52.96061 50.61956 45.36741 6.064915 40.88891 43.74903 51.89841 57.40256 5.960268 64.71999 89.43037 48.44258 40.90338 52.17739 6.486869 8.16713 49.76991 7.069718 77.22128 52.86322 77.60278 48.01535 67.59044 5.454844 6.030043 47.24046 9.322913 38.13924 54.71415 5.916208 57.2576 34.53534 50.00957 28.13235 5.031207 90.31541 50.7399 52.40754 34.56856 52.40854 52.69926 53.91149 75.39661 53.80684 45.03551 44.3417 58.03902 40.67672 40.38583 73.09135 61.53938 6.27597 3.657925 100 58.5854 6.652364 53.88665 78.90347 55.87165 5.678896 51.1697 b821f6fc-012d-4267-abe2-aa1f36808c01 Isoleucine Acid (Amino) M000017 101 DL- C6H13NO2 InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) 443-79-8 ChEBI:24898 C16434 isoleucine 60.8767 40.57055 54.80711 45.32323 25.4732 17.90466 23.20799 20.35405 22.18943 23.84655 31.53174 19.60504 40.87321 32.42402 33.26213 100 19.2398 17.65415 46.05482 21.31072 69.78868 27.22321 17.27062 19.72197 52.37528 24.50624 20.16507 30.0291 20.18117 23.78063 29.11757 27.6443 21.18631 62.44112 36.1793 3.172769 30.07305 48.42466 22.40843 35.73529 54.09108 18.06076 34.04458 26.55214 21.11179 50.42334 51.64486 41.1006 29.47798 21.03834 22.13065 42.47738 41.04634 17.60515 19.29333 55.65042 2dfda1f8-7010-4225-8280-ab1c4c43f546 Cysteamine M000929 101 C2H7NS InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2 60-23-1 ChEBI:17141 C01678 75.50581 44.08574 61.36466 30.98252 48.39158 44.46918 54.86428 70.99125 55.12953 40.53456 49.08282 38.91523 42.59008 41.59897 43.94633 49.2404 71.73571 53.17309 40.3531 47.45173 40.59297 46.33476 51.0476 58.16825 95.39608 57.11084 42.62893 50.14833 48.68169 52.86277 55.21556 34.10737 32.39181 44.1282 41.50024 38.42986 41.19064 57.44876 44.08133 63.97081 38.56715 67.34595 56.99253 55.10675 49.82312 53.33838 49.63001 48.52141 43.82458 39.9297 86.32607 65.80145 52.53225 42.73376 39.88995 42.59438 37.58651 44.16861 38.05132 50.54322 40.16883 48.96696 45.51976 28.93491 69.66293 100 48.29617 51.47176 35.99896 46.37447 45.59232 36.51968 4.149353 32.31128 67.67049 43.80709 49.73089 41.1904 57.86948 45.17143 65.39907 57.52655 48.1494 38.30246 65.51145 37.3022 48.85218 46.30322 41.52227 52.31371 41.14962 67.33308 72.76984 66.66257 37.48028 39.37449 49.38161 45.2698 53.24979 50.56887 49.16668 45.50669 54.29654 68.67076 49.93842 37.89424 43.74325 53.44044 30.19298 46.8997 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 74.87399 69.13703 38.80521 21.79699 71.31462 24.47962 85.06559 78.02795 26.94128 26.03135 24.6916 23.9514 23.33925 33.70439 24.65305 40.25495 57.57824 41.28953 25.7701 27.60189 23.00793 32.74646 31.13381 90.72412 80.03581 86.4444 25.943 30.48843 73.22453 29.7965 70.47532 21.92785 20.69297 24.47617 24.48399 26.4016 27.58502 82.87024 34.2671 48.18445 65.9399 71.34063 37.42027 34.18554 79.82796 29.21963 24.55077 37.53179 30.08938 23.47768 91.47452 70.44266 25.45881 24.02209 27.4218 23.87189 29.05973 70.6784 26.52292 24.64413 29.25964 41.68171 67.42997 22.16879 97.15072 96.65997 70.80865 34.66339 23.46152 25.7815 47.33865 34.73692 6.794839 21.10648 77.13153 31.42164 25.29839 27.61377 84.24535 25.1798 68.32124 85.08148 27.1614 26.84692 44.11433 24.98348 29.22489 26.18906 25.05037 72.02824 36.20005 100 75.30988 72.61406 23.01557 23.7632 31.14376 32.67625 26.18753 87.67841 34.55492 66.70969 66.25123 89.15407 23.3219 23.34089 24.27609 38.37939 18.52479 73.88252 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 28.93859 37.60484 73.57489 18.07854 36.89105 47.65955 42.75952 30.15466 40.14205 42.21506 36.4894 46.7702 47.67519 50.60388 40.30102 48.92621 69.63486 50.07278 47.32438 53.98865 44.59055 52.88301 44.42891 46.7239 100 45.0941 42.34533 45.47132 40.09934 48.21481 26.57382 40.65474 41.43338 39.01972 37.74916 46.33732 44.7289 40.01243 54.67437 58.31844 36.04707 26.69987 60.24561 64.82111 44.25768 46.20619 39.81534 47.23594 36.48294 38.4707 41.01711 27.95632 46.66654 46.64213 45.14242 42.84883 35.0015 39.69576 49.50732 41.04401 47.81283 50.43051 36.17083 34.82244 51.39962 41.29854 37.71187 65.43877 44.32912 41.82164 59.73324 43.32769 3.56972 39.47147 34.54965 48.39658 40.09132 43.19133 47.89455 43.21788 28.16595 45.40297 43.7352 38.25402 86.33463 44.33569 45.53856 39.44193 47.68056 35.60497 41.12441 52.53039 35.02245 28.6777 43.72789 45.50123 48.92046 41.87507 46.76982 47.2084 52.91522 38.90209 32.80255 42.83331 34.45188 35.32769 39.3126 74.52028 35.78242 38.32743 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 25.33331 22.2762 31.39462 19.64215 20.3851 14.59133 29.13297 29.51152 12.30989 13.80635 12.90778 12.55243 12.70484 22.40075 11.32293 14.68156 45.25451 23.31227 13.09356 16.11146 13.3412 14.797 13.33757 33.40052 59.1069 30.55517 13.5929 16.37982 22.06009 20.13354 23.8298 15.06552 10.32675 13.87068 11.32059 10.84237 13.7307 28.8056 18.25008 25.71717 25.529 20.09175 22.72244 18.74594 31.48797 13.68265 10.82623 20.03308 20.8164 11.56499 33.14397 22.33786 13.19768 11.71636 14.32096 13.39493 14.51022 25.38791 11.52104 13.59661 16.3438 19.93732 19.93582 10.08514 33.3804 39.56362 25.64509 22.71137 12.97848 11.84133 100 18.31914 2.462966 14.16254 23.76171 14.32798 11.78364 11.87404 38.12174 14.48477 29.60528 29.65046 14.27136 11.72221 30.75419 14.37093 13.86722 11.57053 14.36711 26.49744 18.24565 37.09793 26.44724 24.88873 13.6494 11.90311 12.09385 17.25392 14.80727 38.18402 15.5371 23.17358 24.55675 31.55816 10.93029 14.88289 16.77979 24.97326 13.0154 28.47622 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 48.60894 35.84413 96.06164 52.72116 43.30743 37.11447 42.61857 53.48735 38.60752 32.23199 39.64328 33.45958 8.552691 35.13269 38.54595 38.21584 55.20272 41.0597 26.77338 35.56759 58.24038 44.23619 51.55319 67.20465 63.59463 40.84895 39.37967 44.52638 41.6479 100 63.84674 8.342221 7.079864 36.21236 16.72831 46.99854 43.4665 66.53589 63.84315 33.87775 6.512069 47.60704 60.91139 41.84011 74.62767 32.62151 35.59715 49.18061 41.07652 46.90275 42.50319 44.37894 9.85888 46.93177 43.38708 66.4476 39.64561 5.168 73.17897 37.61061 38.62358 33.8011 42.04925 9.774572 7.402785 59.08653 6.736003 52.74915 51.86474 31.96729 31.4955 52.24115 6.344876 8.746853 38.32294 20.35578 49.521 52.101 16.92614 33.51835 50.84221 55.84084 40.87186 12.785 88.94476 42.93351 53.97101 38.68813 36.01661 61.06357 48.21176 57.33409 49.79004 41.63712 74.7025 45.26967 47.07473 37.71437 62.2502 70.39462 17.47839 4.802473 87.03323 49.64733 17.93131 52.64075 52.39775 88.77818 9.466901 51.37524 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 40.06851 37.36084 11.64545 8.33427 73.91514 15.95641 25.20234 35.09529 60.42455 32.72563 49.64141 19.60921 0.391813 22.64203 40.16613 20.5593 100 39.07771 22.51401 17.74852 22.33901 35.06435 40.18386 19.95586 16.50886 21.71535 18.51899 16.92928 67.70994 10.61981 59.99986 0.4109856 0.3863057 22.48601 0.5966333 49.07118 19.86902 26.57118 22.25403 8.748338 0.5216681 59.4167 12.27287 15.64024 17.3438 22.49023 50.07656 24.51887 21.63501 47.6344 31.96946 46.60856 0.7942069 43.20012 16.71128 49.37011 60.708 0.7190891 42.89109 24.27914 23.06603 50.87192 67.25794 0.6114577 1.738279 25.84577 0.4635077 13.49721 52.49457 22.91064 31.57421 12.36566 7.523794 0.574861 38.50416 0.8721467 48.67358 71.87302 1.386772 14.59396 25.94711 30.24998 38.39269 0.4547936 9.990631 44.93014 46.07085 45.07158 17.03452 48.32345 61.38441 18.39178 41.08155 39.30062 57.88967 43.13445 20.82184 27.41535 27.59651 22.74987 0.7706059 1.748313 32.36594 21.19778 2.366872 47.70042 40.09417 12.58088 0.5961934 56.53506 2cd311f3-4799-4681-8655-c05f248176fb Furan-2-carboxylic acid M001233 101 C5H4O3 InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) CHEBI:30845 C01546 18.29789 21.07444 29.17496 6.012301 19.87006 20.97744 23.60398 21.86889 33.63849 33.59093 30.64177 18.90983 13.33735 40.09265 37.36164 36.03965 57.37492 42.91427 16.87873 21.83141 16.9405 43.00657 37.49727 26.21095 100 26.77772 36.35864 32.26152 21.58982 36.19109 21.36275 14.62133 12.44541 23.88385 32.54049 19.9567 40.64469 26.90537 52.17587 45.23937 18.24153 17.38451 47.12569 26.66132 24.13513 42.37608 34.5212 38.82917 37.68197 24.98736 21.47464 18.19077 17.52068 13.97294 40.24512 18.18205 21.09723 17.59124 20.70776 25.48367 41.31082 39.7564 18.84049 27.68204 27.13119 27.2315 19.96608 31.619 17.47136 33.3347 57.19858 39.76588 1.96182 14.08464 19.03343 40.84978 34.72246 32.853 36.13673 26.37661 20.71724 23.33692 38.66571 30.27062 37.30664 18.23921 26.83074 33.68495 17.16569 20.8813 37.0559 31.89159 19.03125 19.70231 17.53938 19.50421 43.96638 31.63323 22.67353 29.58757 43.48395 18.37525 21.5408 25.40962 32.36058 23.25785 23.21128 32.90996 12.16884 24.40279 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 4.429811 6.125529 0.9884869 1.060291 76.67309 1.244964 3.634222 5.79101 46.85925 4.28337 33.21153 1.865155 0.7540328 2.46412 6.616544 4.034687 59.3839 4.185988 4.260324 1.653858 2.065772 3.371111 36.54468 2.207031 3.026361 1.974652 1.024728 1.003132 100 1.669072 57.03135 0.2620573 0.8821545 1.669202 1.609946 25.38006 1.153632 3.746998 1.150152 2.414188 0.2738011 43.1229 2.348272 1.170868 1.251937 1.226039 18.54239 1.443147 1.170889 24.05447 4.459697 16.52055 0.5321673 22.63137 0.8999391 13.24069 28.52271 0.3955745 11.62616 2.547494 1.615565 10.98048 76.00018 0.2237353 0.4223433 1.988476 0.4252258 2.428117 31.01563 1.514983 4.153055 1.444011 11.96431 1.165465 10.57694 2.21884 16.14583 48.05484 0.44287 1.191309 2.093617 3.604642 4.278475 0.5215077 2.393802 20.14737 5.794893 13.23208 2.371644 20.11503 20.3865 1.291528 6.10111 16.49304 41.29399 8.601122 0.7846802 2.477923 5.577798 2.916048 0.7489957 0.3994799 9.187311 2.29393 0.8411565 24.85072 14.46364 3.124952 0.3148288 24.92346 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 38.22952 28.52769 24.87076 24.648 79.50479 23.53764 32.12085 35.60492 33.77511 25.80828 31.55383 24.81602 0.3498797 28.1867 24.44866 30.45614 63.26406 29.55346 29.45784 26.71612 31.77263 33.29376 41.02183 25.43643 27.8037 24.84853 26.89801 25.93497 98.66068 18.81948 78.71325 0.2116413 0.2982575 29.86354 0.2559529 63.06512 19.8382 34.13006 23.07518 28.00856 0.3225441 100 20.78865 27.04178 22.72852 17.30258 28.05822 26.2031 27.67438 60.24188 32.85358 52.02787 0.3623209 49.29586 23.96895 41.78456 38.26094 0.3571919 40.16634 40.72102 27.56036 30.93589 69.43466 0.1991669 1.409185 33.49262 0.3158495 24.56673 56.46891 30.52099 41.85275 18.43565 9.640729 0.214915 38.49955 0.3599561 28.39223 45.21627 0.4474137 24.13874 26.76168 30.23959 19.47929 0.2265803 27.60297 57.88762 38.34165 21.60803 24.07582 42.6652 37.0768 27.03734 38.10052 46.74396 57.31719 37.14395 17.30378 23.69548 35.72749 28.00428 0.2141923 0.2733641 30.23897 22.57425 0.2172712 52.4748 48.23356 21.26536 0.2196263 48.64415 467d3257-37e0-4666-b266-cf679bc6ce5a 3-Hydroxypyridine Alcohol (N-heterocycle) M000419 101 C5H5NO InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H 109-00-2 ChEBI:503883 69.13582 58.64087 59.15633 38.17466 68.10672 56.30871 84.9312 66.46413 57.38539 72.88284 65.84599 56.43386 45.43287 30.55411 59.78923 82.68922 47.23161 39.9072 39.12563 58.67339 40.67079 84.90595 57.45389 85.10229 81.08333 94.80006 51.47374 36.34084 70.56486 47.89985 69.1289 35.54244 41.34976 33.13912 52.08522 29.99401 77.17667 79.68678 64.5041 40.42099 55.84538 71.85207 47.76471 57.66812 68.06516 50.60376 55.9072 45.91249 32.22046 33.30367 79.50554 64.44707 43.42356 31.4136 73.34795 41.54936 38.33671 56.04193 28.48947 29.08584 89.55917 44.67459 66.25685 42.59629 83.52512 94.73228 57.72035 88.57351 42.29591 59.77697 40.24961 39.32914 5.233509 45.84871 74.29896 66.76505 66.3203 68.53349 66.25967 39.38408 61.69762 76.50566 46.92064 52.96404 86.36755 49.6834 39.46333 41.35586 39.46894 55.96871 31.14032 100 75.60957 63.0204 43.54433 46.65345 42.87452 43.35085 54.32441 94.74298 51.58923 62.51083 46.17038 60.353 37.30991 26.03944 33.94358 99.90813 35.91906 70.32642 f4a11f81-7a3f-42c1-880f-d585b690c87b Galactinol Conjugate (Hexosyl, Inositol) M000673 101 D- C12H22O11 InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5?,6-,7+,8+,9+,10-,11?,12-/m1/s1 3687-64-7 C01235 galactinol 59.48067 57.52493 31.54202 56.46178 93.6236 23.50172 25.52645 38.22184 59.94026 35.53243 44.65886 33.48915 30.12424 27.75348 35.2781 68.76457 28.90827 34.5387 26.02103 53.85768 46.64698 70.30161 22.18111 21.94734 37.73607 29.49059 25.19382 79.15162 7.4938 79.93291 33.90726 68.65033 20.90364 38.71484 22.2937 29.98032 100 10.38841 24.69205 18.39558 16.6833 38.64223 21.85916 34.41235 66.19288 51.41727 61.43699 77.47879 19.84542 75.31606 50.6476 83.44955 46.88932 25.38059 38.1352 85.42319 13.15821 18.94571 95.40779 37.98428 43.09906 21.65396 7.868423 67.91611 36.35757 56.36028 16.83091 16.39615 38.46877 20.18175 18.56277 92.69103 50.98598 40.4719 36.64835 82.0176 50.15891 24.6331 42.73054 53.36717 96.27962 70.10967 18.52899 18.06188 72.08906 19.72353 85.1179 39.28311 73.80614 75.74793 14.67561 69.03793 287eb351-ff9f-4a67-b4b9-d626406c9b13 Glycolic acid M000886 101 C2H4O3 InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5) 79-14-1 ChEBI:17497 C00160 glycolate 46.45797 61.9885 51.35632 8.28432 63.5485 40.6095 44.53751 37.26369 50.03511 62.83102 37.0005 35.84901 13.54257 32.76899 60.68634 42.05582 94.5984 61.217 34.3007 40.04139 40.36737 66.62189 53.1934 52.00231 100 50.67637 52.58915 49.41014 59.34507 39.98076 50.89295 15.37602 15.30179 45.32254 36.07807 61.16302 46.32122 67.54259 71.61728 39.48009 22.46546 45.33349 57.34256 46.46773 56.69542 57.72577 52.55746 43.28936 41.8083 64.5237 42.73184 37.90239 15.58676 49.56975 54.46727 47.52787 44.65564 26.20019 52.0135 40.39978 51.97669 45.12275 66.90228 34.84591 38.11405 54.28928 23.77905 45.07184 40.99135 46.73933 58.31563 40.04402 6.331365 16.93732 35.86514 54.41117 44.62339 62.12315 26.65982 42.22308 48.87195 66.68723 58.83072 32.28728 61.28756 43.46394 56.53038 45.0308 30.3704 57.89583 55.66694 71.68622 49.39878 50.49853 53.32345 51.10225 56.79227 37.01367 37.70768 75.43069 55.58826 22.8617 59.56417 37.5791 21.80673 44.85137 58.332 67.17127 14.42361 65.73347 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 9.191883 5.580111 7.453121 5.8915 4.517881 10.84791 14.21015 8.466234 11.44617 9.501663 9.548367 6.98279 5.492597 100 1.151105 17.01456 9.107434 6.471199 5.81621 7.682171 7.367265 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 12.34876 19.40817 40.85126 15.46377 16.23215 19.49111 21.94125 11.77938 40.07347 43.25948 27.27241 20.56774 15.33737 38.30408 42.30033 35.88767 65.70921 57.91308 25.03108 23.16671 24.83452 59.60514 29.02865 22.03511 100 20.60981 42.34819 27.55954 13.62078 25.1385 10.86421 13.31204 11.10402 27.33838 18.91803 18.711 54.22322 14.33242 75.4475 56.80293 7.423577 8.638924 45.73581 40.56866 21.37174 61.90966 46.87642 40.6122 27.30504 26.4651 16.94065 11.77606 22.25792 27.74602 54.85923 22.10697 38.87667 7.491963 22.75269 26.07929 30.32777 44.90913 15.21091 18.7159 9.23595 16.13127 8.06339 23.6073 17.45249 38.04568 68.73532 44.33769 1.294045 12.91351 13.59163 33.94622 34.58456 38.97596 9.245977 28.00386 11.90103 24.72623 52.46728 22.83997 31.61129 17.55429 33.42416 54.31137 27.49015 16.38117 41.27287 25.85818 15.97612 11.93964 24.6697 19.7143 74.08012 38.9207 24.88801 22.1095 47.51492 5.330639 16.01044 18.83609 16.85205 21.88861 26.07365 32.59921 13.06743 17.91646 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 80.10045 73.16056 37.1695 42.86825 60.18058 29.06771 68.31818 73.68377 36.08531 33.94095 40.37716 36.03511 3.60177 29.97792 42.69339 6.294097 43.86309 46.10672 29.69075 30.83521 41.36758 34.74555 12.21213 72.48808 29.87123 74.88811 27.30774 51.37488 58.28 37.65006 62.69621 2.726896 2.219933 47.80336 4.321955 66.2497 45.31728 82.79202 62.90511 18.3144 4.766133 66.79382 31.78779 30.75786 67.34519 38.95602 38.39779 38.59197 38.22044 68.39384 99.43696 60.43978 7.907785 45.47773 45.28637 55.86746 43.73989 4.001236 58.23361 50.70943 32.86357 42.54296 64.76446 3.657841 5.912102 77.03443 6.140436 37.36332 49.15228 35.14961 8.119597 41.93728 6.609432 2.347341 68.39308 5.863077 45.16301 55.75912 7.944768 35.18095 54.67971 73.79102 38.53653 3.646941 36.77335 37.50218 59.50576 25.50592 30.78894 81.96076 54.84083 65.93275 77.73804 69.28963 52.5417 46.84865 40.36969 32.54991 46.50409 75.269 15.70737 1.276229 100 83.5182 5.94208 49.16756 62.15445 31.88684 4.530358 72.42398 8f5d336a-442d-434a-9fb0-e400ff74e343 Citric acid Acid (Tricarboxylic) M000069 101 no C6H8O7 InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) 77-92-9 ChEBI:30769 C00158 citrate 26.56173 30.38932 32.74011 7.898063 11.11649 16.34698 24.72712 48.13763 1.858071 3.199836 8.053507 14.9491 0.5410429 8.643709 12.70624 0.5591166 11.02899 13.90536 24.83402 20.9549 18.27839 8.841161 0.7603301 63.87477 4.23631 57.23007 4.24281 19.78974 14.99145 17.08253 27.11553 0.4158152 0.3938598 11.72643 0.4015359 5.100589 18.03497 47.28225 17.8509 1.549728 0.427049 17.15981 21.22206 29.93832 62.90924 13.01872 8.168228 11.49129 17.80689 5.114474 36.01137 11.68849 0.6912838 17.62531 16.11628 19.3649 5.283198 0.4315606 7.198061 13.60641 2.855099 3.391331 21.87971 0.243382 0.6921034 46.1571 0.39597 23.39636 6.400741 8.659923 0.6970634 5.924239 2.810725 0.5416761 21.01175 0.4370629 9.620531 7.848352 0.3611193 15.1695 43.31414 68.03349 14.12321 0.2188036 25.78534 1.408964 9.277225 3.611181 23.47983 33.01207 6.151211 61.8174 23.06928 24.19188 6.628912 12.61421 22.12909 5.348855 15.37172 56.08206 0.4407817 0.3753878 62.02682 100 0.3429679 5.081026 7.853205 17.69945 0.2824068 29.68959 0be368dc-6de6-4927-aecf-e4bb2968a4a0 Benzoic acid Acid (Aromatic) M000347 101 no C7H6O2 InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) 65-85-0 ChEBI:30746 C00180 benzoate 86.994 50.35387 40.6235 59.41679 82.23454 28.68166 88.69109 87.82679 43.56053 38.11797 47.88612 28.84643 12.14534 43.22163 32.70586 42.74358 94.42854 47.3661 25.05012 30.21439 34.05797 39.73578 37.04784 56.87572 96.03236 68.80833 29.82627 39.29362 65.16962 51.81145 100 9.9332 8.996413 35.39361 14.37093 47.32411 37.04262 81.27633 41.35026 46.14244 14.81979 98.42529 45.3987 35.52701 43.25101 25.25972 35.89776 47.86478 42.05686 54.34149 75.01628 82.50739 14.78017 31.92219 34.33911 36.49518 44.9183 14.6602 38.18357 42.52204 42.3213 53.09074 73.11714 13.38012 29.21324 89.10984 17.01336 42.70232 41.96092 32.193 55.03096 43.27936 6.473603 10.60656 58.96507 17.44615 40.02647 48.60325 30.38331 40.21115 78.50135 59.6248 31.03475 15.28446 50.27116 40.59067 47.82605 29.88905 24.0966 52.21589 62.1908 75.80483 76.14779 77.671 47.27939 35.29016 24.94435 43.34025 32.68266 82.87537 18.86763 19.20978 43.86047 40.66766 12.76658 49.04943 46.65829 39.82308 11.86356 90.39656 c5c3dc27-c105-4d18-8a52-f51978b32d24 Butyric acid, 4-amino- Acid (Amino) M000114 101 no C4H9NO2 InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) 56-12-2 ChEBI:16865 C00334 GABA 84.31036 30.75776 49.88974 26.39451 71.03307 34.67613 22.80082 62.2206 74.05328 25.59303 53.95797 23.66976 2.423548 29.42093 40.29696 18.04475 88.5528 41.2108 29.09216 25.2847 40.86803 23.85483 48.71251 47.81446 37.14604 19.89403 30.49374 38.23086 60.66821 33.42679 96.79714 3.024279 36.89722 3.38467 36.88829 29.54763 46.85353 59.25482 12.44468 3.897097 89.93679 39.06977 37.44067 48.00692 35.03902 57.40805 41.56832 51.24104 34.21891 73.04211 90.22799 31.81859 32.01902 45.0303 41.85979 3.832414 38.2441 45.36784 17.51029 36.44996 47.2196 1.623165 79.96204 2.821714 33.32596 35.92439 31.36078 26.07923 25.51254 7.352173 2.433451 75.98429 60.35852 43.59857 3.288786 30.60897 66.96632 50.7732 41.08948 1.988245 38.56986 36.97068 46.18102 50.97244 31.16774 60.33316 40.13657 50.24188 99.49444 100 36.66669 32.3465 34.33279 29.75625 44.28248 48.21769 4.214692 2.376369 54.44038 56.82805 4.74847 29.65215 32.4573 29.54259 3.916713 45.31726 d2034526-73eb-4446-b917-f6fd61ea63e3 Boric-acid M001531 101 6.699334 16.52884 13.80831 0.4986323 19.73017 18.69751 22.88519 1.298866 23.55909 24.56673 14.87362 18.36302 8.301256 53.47576 19.74043 19.96001 100 47.21556 24.78675 19.47229 16.61333 26.59808 21.98239 16.96067 67.27056 23.53735 23.06446 28.97745 16.46221 13.24148 1.316562 7.536817 7.58597 22.479 7.971045 33.25186 20.16066 20.06455 95.22248 36.59529 14.4435 9.766891 22.27888 19.77935 13.89044 31.54525 24.45255 21.74206 32.31542 31.72245 18.3144 7.113379 9.549968 17.53542 23.77811 19.56713 12.41052 14.00885 46.52309 25.6305 46.46583 47.93335 10.30212 7.425292 32.74995 6.745608 14.51248 27.35912 12.4674 22.82434 41.79524 15.30476 1.804294 8.099861 10.47854 10.74235 31.5058 33.21545 20.65451 17.58603 7.00616 27.77416 20.63715 12.78642 20.82184 24.60328 44.79681 26.84396 25.33986 9.547944 19.59802 20.3158 13.04518 7.556256 20.29241 18.458 19.07552 13.14154 18.38095 22.62207 16.05396 14.07595 1.319612 16.47222 5.41216 13.47351 26.38664 17.47837 6.657311 16.76491 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 27.77157 62.56066 40.86852 40.578 100 17.13365 12.60642 12.19601 27.02744 17.86977 63.73652 31.42591 13.61884 11.99359 9.545173 25.47214 82.82273 19.70507 25.46658 11.67518 12.59407 33.86539 16.51205 68.43146 43.55975 11.80746 13.60309 53.74256 8.021156 d50d2ec9-c1e4-4213-aff7-f9c678ac92c5 Mannose Sugar (Hexose, aldose) M000633 101 D-(+)- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 3458-28-4 ChEBI:4208 C00159 mannose 40.92556 28.17319 89.9821 71.73433 23.61654 44.83703 51.03271 31.94059 34.75116 30.13337 28.42906 49.01983 42.20253 29.95425 36.53385 36.30264 29.02026 25.3478 53.21347 48.87287 44.03847 43.44266 46.97735 70.60036 48.69785 45.75057 66.96445 20.95712 79.55104 20.50039 52.39668 31.40195 49.62862 72.47758 51.46815 43.68667 24.40595 86.34834 39.09662 46.44153 22.42869 24.82427 46.09711 56.79381 26.46508 36.91057 25.5574 25.3083 43.89374 34.0531 34.03944 41.00362 64.2242 40.77006 30.14131 19.32482 45.08931 99.60828 33.57403 64.26003 36.58005 62.03922 2.156088 25.66419 23.51944 30.76257 59.40921 26.67073 41.06176 23.30836 100 26.59911 36.28449 25.07285 43.17148 29.21048 32.88488 72.01458 38.25476 24.35909 25.29101 36.16788 39.49459 32.42941 57.77023 56.61175 50.97686 44.63227 29.82346 45.72687 70.05299 25.07509 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 88.04524 25.74734 20.41564 34.66037 52.67596 26.71709 43.01888 54.30112 100 35.93118 66.43233 26.20954 73.42257 36.7158 60.06363 73.21471 19.17274 21.57211 20.35848 35.31087 15.07021 77.1488 97.72054 54.02482 48.97937 28.33251 58.76836 44.53041 52.07633 29.04792 35.20003 38.53595 57.53164 31.43071 48.37989 72.86378 29.05929 43.52217 37.16526 72.77022 18.57218 74.00853 31.08706 89.84989 72.06653 46.81604 31.05317 31.01489 38.12839 38.53838 49.59142 39.16518 44.07395 46.59753 85.5574 65.54543 56.32003 47.77776 48.95406 6.44167 62.44734 88.44299 57.13566 5.998079 70.075 58.17898 34.08315 19.29969 48.02143 31.84178 84.64779 14.35733 38.21385 20.40661 39.20112 85.09689 79.73268 50.12614 26.36128 18.1902 32.84649 62.06903 40.78799 63.52627 96.28815 22.9208 15.85497 41.52532