TagList 6265if Diego Salt ABC_2012AFE Amount [g(FW)] (keep empty) 0.0592 0.0622 na na 0.0628 na 0.0606 0.0619 0.0599 0.0617 0.0609 na 0.0604 0.0588 0.0598 0.0618 na 0.0602 0.0626 0.0624 0.0609 0.0601 0.0613 0.0599 na 0.0598 0.0619 0.0599 0.0595 0.063 na 0.0605 0.0629 na 0.0621 0.0624 0.0606 na 0.0613 0.0622 0.0598 0.0604 na na 0.0613 0.0622 0.0635 0.0614 0.0632 0.0623 0.0603 0.0601 0.06 0.0602 0.062 0.061 0.0634 0.063 0.0608 0.06 0.0612 0.0601 0.0601 0.0627 0.062 0.06 0.0631 0.0622 0.0608 0.0603 na 0.0617 0.0623 0.06 na na 0.0616 0.0615 0.622 0.0613 0.0625 0.0605 0.0619 na 0.0625 0.0605 0.0599 0.0626 0.062 na 0.0595 0.0612 0.0631 0.0622 na na 0.0621 0.062 0.0602 0.06 0.0617 0.0611 0.0625 0.0628 0.0607 0.0625 0.0611 0.0613 0.0603 0.0609 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 3/28/2024 11:26:09 AM Amount ISTD ISOASCORBATE [mg] (keep empty) na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na 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) 109 10 146 4 110 147 156 15 19 119 175 102 105 123 128 161 148 126 17 131 157 166 152 32 98 120 132 30 18 117 5 177 114 6 112 33 168 9 160 125 24 159 8 7 173 28 25 151 12 107 13 178 154 136 37 26 130 129 170 21 108 171 169 34 172 158 140 135 153 134 99 115 127 22 145 149 118 179 14 176 11 163 106 103 27 162 155 16 164 101 104 174 133 20 100 144 23 31 165 116 111 113 121 122 167 29 36 150 124 35 Chromatogram-Name 6270if_14 6265if_10 6275if_5 6265if_4 6270if_15 6275if_6 6275if_15 6265if_15 6265if_19 6270if_24 6275if_34 6270if_7 6270if_10 6270if_28 6270if_33 6275if_20 6275if_7 6270if_31 6265if_17 6270if_36 6275if_16 6275if_25 6275if_11 6265if_32 6270if_3 6270if_25 6270if_37 6265if_30 6265if_18 6270if_22 6265if_5 6275if_36 6270if_19 6265if_6 6270if_17 6265if_33 6275if_27 6265if_9 6275if_19 6270if_30 6265if_24 6275if_18 6265if_8 6265if_7 6275if_32 6265if_28 6265if_25 6275if_10 6265if_12 6270if_12 6265if_13 6275if_37 6275if_13 6270if_41 6265if_37 6265if_26 6270if_35 6270if_34 6275if_29 6265if_21 6270if_13 6275if_30 6275if_28 6265if_34 6275if_31 6275if_17 6270if_45 6270if_40 6275if_12 6270if_39 6270if_4 6270if_20 6270if_32 6265if_22 6275if_4 6275if_8 6270if_23 6275if_38 6265if_14 6275if_35 6265if_11 6275if_22 6270if_11 6270if_8 6265if_27 6275if_21 6275if_14 6265if_16 6275if_23 6270if_6 6270if_9 6275if_33 6270if_38 6265if_20 6270if_5 6275if_3 6265if_23 6265if_31 6275if_24 6270if_21 6270if_16 6270if_18 6270if_26 6270if_27 6275if_26 6265if_29 6265if_36 6275if_9 6270if_29 6265if_35 CLASS_1 0 mM 0 mM 10 mM 10 mM 0 mM 75 mM 0 mM 0 mM 10 mM 75 mM 75 mM 10 mM 25 mM 25 mM 25 mM 25 mM 10 mM 25 mM 25 mM 10 mM 50 mM 0 mM 50 mM 50 mM 25 mM 0 mM 50 mM 50 mM 50 mM 0 mM 10 mM 75 mM 75 mM 50 mM 50 mM 0 mM 10 mM 25 mM 50 mM 50 mM 50 mM 75 mM 25 mM 75 mM 10 mM 10 mM 0 mM 0 mM 10 mM 75 mM 10 mM 75 mM 75 mM 25 mM 50 mM 75 mM 10 mM 50 mM 0 mM 10 mM 50 mM 25 mM 75 mM 75 mM 75 mM 10 mM 10 mM 50 mM 25 mM 25 mM 25 mM 0 mM 10 mM 75 mM 0 mM 75 mM 75 mM 0 mM 50 mM 10 mM 0 mM 25 mM 25 mM 75 mM 25 mM 50 mM 25 mM 75 mM 25 mM 0 mM 0 mM 10 mM CLASS_2 CLASS_3 mock treatment mock treatment NaCl NaCl mock treatment NaCl mock treatment mock treatment NaCl NaCl NaCl NaCl NaCl NaCl NaCl NaCl NaCl NaCl NaCl NaCl NaCl mock treatment NaCl NaCl NaCl mock treatment NaCl NaCl NaCl mock treatment NaCl NaCl NaCl NaCl NaCl mock treatment NaCl NaCl NaCl NaCl NaCl NaCl NaCl NaCl NaCl NaCl mock treatment mock treatment NaCl NaCl NaCl NaCl NaCl NaCl NaCl NaCl NaCl NaCl mock treatment NaCl NaCl NaCl NaCl NaCl NaCl NaCl NaCl NaCl NaCl NaCl NaCl mock treatment NaCl NaCl mock treatment NaCl NaCl mock treatment NaCl NaCl mock treatment NaCl NaCl NaCl NaCl NaCl NaCl NaCl NaCl mock treatment 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 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 na na na na na na na na na na na na na na laengere Wartezeit, vial error na na na As vial not found, long waittime na na na na na na na na na wdh na na na na na na na na na na na na wdh na na As stopped, z.T.2x deri. na na na na na na na na 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 na na na na na na na na na laengere Wartezeit, vial error 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) 2 1 Bl 3 Bl 1 8 Bl 4 8 2 24 4 6 Bl 5 7 28 29 9 Bl 5 17 13 18 14 10 13 16 Bl 1 10 24 5 19 21 Bl 2 18 3 Bl 3 20 22 22 Bl 6 3 11 25 26 Bl 5 Bl 4 23 21 4 7 12 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Greenhouse Greenhouse na na Greenhouse na Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse na Greenhouse Greenhouse Greenhouse Greenhouse na Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse na Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse na Greenhouse Greenhouse na Greenhouse Greenhouse Greenhouse na Greenhouse Greenhouse Greenhouse Greenhouse na na Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse na Greenhouse Greenhouse Greenhouse na na Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse na Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse na Greenhouse Greenhouse Greenhouse Greenhouse na na Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Greenhouse Department_GMO_ID na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na na EXP EXP_1 EXP_2 EXP_1 EXP_3 EXP_2 EXP_2 EXP_1 EXP_3 EXP_1 EXP_1 EXP_1 EXP_3 EXP_1 EXP_2 EXP_1 EXP_3 EXP_3 EXP_3 EXP_2 EXP_1 EXP_1 EXP_2 EXP_2 EXP_1 EXP_3 EXP_1 EXP_1 EXP_2 EXP_3 EXP_3 EXP_1 EXP_2 EXP_3 EXP_3 EXP_2 EXP_2 EXP_3 EXP_2 EXP_1 EXP_2 EXP_3 EXP_3 EXP_1 EXP_2 EXP_2 EXP_1 EXP_1 EXP_3 EXP_2 EXP_1 EXP_3 EXP_3 EXP_2 EXP_3 EXP_3 EXP_1 EXP_1 EXP_3 EXP_1 EXP_1 EXP_1 EXP_2 EXP_1 EXP_3 EXP_2 EXP_3 EXP_2 EXP_3 EXP_1 EXP_2 EXP_3 EXP_3 EXP_2 EXP_3 EXP_1 EXP_3 EXP_1 EXP_2 EXP_2 EXP_2 EXP_3 EXP_1 EXP_1 EXP_1 EXP_1 EXP_1 EXP_3 EXP_2 EXP_2 EXP_3 EXP_1 EXP_2 Experiment 6270 6265 6275 6265 6270 6275 6275 6265 6265 6270 6275 6270 6270 6270 6270 6275 6275 6270 6265 6270 6275 6275 6275 6265 6270 6270 6270 6265 6265 6270 6265 6275 6270 6265 6270 6265 6275 6265 6275 6270 6265 6275 6265 6265 6275 6265 6265 6275 6265 6270 6265 6275 6275 6270 6265 6265 6270 6270 6275 6265 6270 6275 6275 6265 6275 6275 6270 6270 6275 6270 6270 6270 6270 6265 6275 6275 6270 6275 6265 6275 6265 6275 6270 6270 6265 6275 6275 6265 6275 6270 6270 6275 6270 6265 6270 6275 6265 6265 6275 6270 6270 6270 6270 6270 6275 6265 6265 6275 6270 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 na na Col-0 na 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 Col-0 Col-0 na Col-0 Col-0 Col-0 Col-0 Col-0 na Col-0 Col-0 na Col-0 Col-0 Col-0 na Col-0 Col-0 Col-0 Col-0 na 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 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 Col-0 na Col-0 Col-0 Col-0 na na 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 na Col-0 Col-0 Col-0 Col-0 na 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 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 na na Leaf na Leaf Leaf Leaf Leaf Leaf na Leaf Leaf Leaf Leaf na Leaf Leaf Leaf Leaf Leaf Leaf Leaf na Leaf Leaf Leaf Leaf Leaf na Leaf Leaf na Leaf Leaf Leaf na Leaf Leaf Leaf Leaf na na Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf na Leaf Leaf Leaf na na Leaf Leaf Leaf Leaf Leaf Leaf Leaf na Leaf Leaf Leaf Leaf Leaf na Leaf Leaf Leaf Leaf na na Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf Leaf RAWNAME 6270if_14 6265if_10 6275if_5 6265if_4 6270if_15 6275if_6 6275if_15 6265if_15 6265if_19 6270if_24 6275if_34 6270if_7 6270if_10 6270if_28 6270if_33 6275if_20 6275if_7 6270if_31 6265if_17 6270if_36 6275if_16 6275if_25 6275if_11 6265if_32 6270if_3 6270if_25 6270if_37 6265if_30 6265if_18 6270if_22 6265if_5 6275if_36 6270if_19 6265if_6 6270if_17 6265if_33 6275if_27 6265if_9 6275if_19 6270if_30 6265if_24 6275if_18 6265if_8 6265if_7 6275if_32 6265if_28 6265if_25 6275if_10 6265if_12 6270if_12 6265if_13 6275if_37 6275if_13 6270if_41 6265if_37 6265if_26 6270if_35 6270if_34 6275if_29 6265if_21 6270if_13 6275if_30 6275if_28 6265if_34 6275if_31 6275if_17 6270if_45 6270if_40 6275if_12 6270if_39 6270if_4 6270if_20 6270if_32 6265if_22 6275if_4 6275if_8 6270if_23 6275if_38 6265if_14 6275if_35 6265if_11 6275if_22 6270if_11 6270if_8 6265if_27 6275if_21 6275if_14 6265if_16 6275if_23 6270if_6 6270if_9 6275if_33 6270if_38 6265if_20 6270if_5 6275if_3 6265if_23 6265if_31 6275if_24 6270if_21 6270if_16 6270if_18 6270if_26 6270if_27 6275if_26 6265if_29 6265if_36 6275if_9 6270if_29 6265if_35 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 CtrolA CtrolB C_blank B_blank 10mMA C_blank 10mMC CtrolB 75mMB CtrolA CtrolC A_blank 10mMA 75mMA 75mMA 10mMC C_blank 25mMA 25mMB 25mMA 25mMC 10mMC 25mMC 25mMB A_blank 10mMA 50mMA CtrolB 50mMB 50mMA B_blank 25mMC CtrolA B_blank 50mMA 50mMB 50mMC B_blank CtrolC 10mMA 75mMB 75mMC B_blank B_blank 50mMC 50mMB CtrolB 10mMC 25mMB 50mMA 50mMB 50mMC 75mMC 25mMA 75mMB 10mMB 10mMA CtrolA CtrolC 10mMB 75mMA 10mMC 75mMC 75mMB 25mMC 50mMC 75mMA 10mMA 50mMC CtrolA A_blank 10mMA 50mMA 25mMB C_blank C_blank 75mMA 75mMC 75mMB 10mMC 10mMB 50mMC 25mMA A_blank 25mMB 25mMC CtrolC 10mMB 75mMC A_blank CtrolA 75mMC 75mMA CtrolB A_blank C_blank 50mMB 10mMB CtrolC 25mMA 25mMA 75mMA 25mMA 50mMA 25mMC 75mMB 25mMB CtrolC CtrolA 10mMB REPLICATES R_01 R_09 R_02 R_18 R_09 R_13 R_01 R_17 R_02 R_05 R_05 R_18 R_03 R_11 R_03 R_19 R_18 R_19 R_11 R_02 R_04 R_09 R_12 R_04 R_19 R_01 R_04 R_12 R_20 R_17 R_02 R_13 R_21 R_20 R_12 R_09 R_18 R_11 R_04 R_12 R_20 R_21 R_03 R_13 R_10 R_02 R_01 R_17 R_10 R_05 R_18 R_21 R_13 R_19 R_20 R_05 R_02 R_20 R_01 R_02 R_04 R_11 R_05 R_21 R_13 R_18 R_10 R_20 R_03 R_11 R_19 R_17 R_10 R_21 R_01 R_21 R_05 R_09 R_12 R_10 R_17 R_03 R_03 R_05 R_03 R_04 R_19 R_13 R_11 R_17 R_01 R_10 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 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 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 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 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 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 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 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 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 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 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 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 ende 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 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 ende 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 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 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 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 SAMPTEXT CtrolA CtrolB C_blank B_blank 10mMA C_blank 10mMC CtrolB 75mMB CtrolA CtrolC A_blank 10mMA 75mMA 75mMA 10mMC C_blank 25mMA 25mMB 25mMA 25mMC 10mMC 25mMC 25mMB A_blank 10mMA 50mMA CtrolB 50mMB 50mMA B_blank 25mMC CtrolA B_blank 50mMA 50mMB 50mMC B_blank CtrolC 10mMA 75mMB 75mMC B_blank B_blank 50mMC 50mMB CtrolB 10mMC 25mMB 50mMA 50mMB 50mMC 75mMC 25mMA 75mMB 10mMB 10mMA CtrolA CtrolC 10mMB 75mMA 10mMC 75mMC 75mMB 25mMC 50mMC 75mMA 10mMA 50mMC CtrolA A_blank 10mMA 50mMA 25mMB C_blank C_blank 75mMA 75mMC 75mMB 10mMC 10mMB 50mMC 25mMA A_blank 25mMB 25mMC CtrolC 10mMB 75mMC A_blank CtrolA 75mMC 75mMA CtrolB A_blank C_blank 50mMB 10mMB CtrolC 25mMA 25mMA 75mMA 25mMA 50mMA 25mMC 75mMB 25mMB CtrolC CtrolA 10mMB 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 na na Arabidopsis thaliana na 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 Arabidopsis thaliana Arabidopsis thaliana na Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana na Arabidopsis thaliana Arabidopsis thaliana na Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana na Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana na 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 Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana na Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana na na 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 na Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana Arabidopsis thaliana na 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 Substrate (hydroponic, soil..) 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 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 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 na 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 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 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 na 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 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 na 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 Tray-No 14 10 5 4 15 6 15 15 19 24 34 7 10 28 33 20 7 31 17 36 16 25 11 32 3 25 37 30 18 22 5 36 19 6 17 33 27 9 19 30 24 18 8 7 32 28 25 10 12 12 13 37 13 41 37 26 35 34 29 21 13 30 28 34 31 17 45 40 12 39 4 20 32 22 4 8 23 38 14 35 11 22 11 8 27 21 14 16 23 6 9 33 38 20 5 3 23 31 24 21 16 18 26 27 26 29 36 9 29 35 Treatment (light, fertilzer...) ctrol ctrol na na salt stress na salt stress ctrol salt stress ctrol ctrol na salt stress salt stress salt stress salt stress na salt stress salt stress salt stress salt stress salt stress salt stress salt stress na salt stress salt stress ctrol salt stress salt stress na salt stress ctrol na salt stress salt stress salt stress na ctrol salt stress salt stress salt stress na na salt stress salt stress ctrol 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 salt stress salt stress salt stress salt stress salt stress salt stress ctrol na salt stress salt stress salt stress na na salt stress salt stress salt stress salt stress salt stress salt stress salt stress na salt stress salt stress ctrol salt stress salt stress na ctrol salt stress salt stress ctrol na na salt stress salt stress ctrol salt stress salt stress salt stress salt stress salt stress salt stress salt stress salt stress ctrol ctrol salt stress TYPE CONTROL CONTROL SAMPLE SAMPLE CONTROL SAMPLE CONTROL CONTROL SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE CONTROL SAMPLE SAMPLE SAMPLE CONTROL SAMPLE SAMPLE SAMPLE CONTROL SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE CONTROL SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE CONTROL CONTROL SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE CONTROL SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE CONTROL SAMPLE SAMPLE CONTROL SAMPLE SAMPLE CONTROL SAMPLE SAMPLE CONTROL SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE SAMPLE CONTROL CONTROL SAMPLE Vial-ID 2 1 Bl 3 Bl 1 8 Bl 4 8 2 24 4 6 Bl 5 7 28 29 9 Bl 5 17 13 18 14 10 13 16 Bl 1 10 24 5 19 21 Bl 2 18 3 Bl 3 20 22 22 Bl 6 3 11 25 26 Bl 5 Bl 4 23 21 4 7 12 19 18 24 25 17 28 9 12 6 5 8 25 11 28 27 17 20 30 11 19 5 Bl 2 9 23 14 Bl 2 Bl 6 27 30 23 12 6 21 13 Bl 6 15 15 2 7 27 Bl 4 1 29 30 3 Bl 3 Bl 1 20 10 4 15 14 26 16 22 16 26 17 1 5 11 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 37.61483 77.60885 9.023852 72.35382 21.8655 8.629732 11.28177 81.10268 59.6875 27.12826 3.202069 23.28715 34.56476 14.37491 15.35582 8.710052 13.68316 18.00636 63.31425 15.27297 8.188958 7.395344 9.946239 24.14729 27.4302 26.63432 13.33711 56.70026 58.2221 20.10459 83.79858 2.539338 27.8882 62.57352 26.65471 39.41908 5.419316 79.77971 12.33244 14.14708 46.26896 7.079618 69.63499 100 2.719435 35.62543 55.47703 11.82764 36.38277 25.47985 50.11733 3.698802 8.430574 8.887658 28.43777 39.76624 18.71404 24.44047 6.321893 56.72228 24.92443 3.662591 5.359891 15.49532 3.028609 5.114608 9.353046 9.963377 8.872355 11.27863 32.77553 24.81747 23.20346 78.066 8.846381 9.511825 23.6005 2.233182 4.989275 2.989809 71.77402 6.266311 32.61407 27.53348 47.27741 6.33693 20.44257 72.82449 6.470141 22.64598 38.95081 2.723103 9.968554 68.50131 38.81735 5.318014 41.66882 29.08986 11.19635 33.29606 22.6382 27.64694 25.24721 23.6913 6.969798 39.53113 36.4733 13.60868 30.73111 39.5406 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 60.08435 32.64129 6.459757 15.80806 43.27338 5.857955 27.20459 36.44679 53.73204 32.84746 21.52092 6.066862 44.33422 29.54163 72.20853 40.62986 7.60674 51.25101 33.45436 42.35622 22.95978 22.78023 39.91864 46.40553 6.852903 65.14761 62.29385 36.99457 37.17127 30.7502 13.53828 33.83308 36.6624 14.45733 29.37086 35.94576 32.21923 17.81156 45.38624 36.20188 30.67394 39.82178 14.34155 18.0442 26.70264 34.29128 31.58379 37.65482 32.15244 38.72854 31.66819 24.32242 27.59421 48.14698 41.5597 33.90898 77.72731 75.77158 25.50919 68.17014 75.60793 29.85721 37.68622 34.0846 28.32556 25.98873 36.82032 47.52438 30.1831 33.78844 10.53679 44.69182 97.7348 42.21763 7.542257 10.13216 43.06002 27.48843 4.757497 33.5248 45.80969 25.20016 35.2964 7.317246 36.62325 23.68664 31.60139 39.08832 53.59378 5.42381 35.2928 29.95782 47.33757 44.77555 9.360754 8.037082 43.19057 26.40797 25.17205 78.53784 30.37826 37.17289 37.26509 100 26.75539 40.5944 35.03333 33.98403 22.79754 50.55943 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 31.83505 67.49629 0.03192781 11.96931 31.39257 65.04235 19.52788 34.44005 58.87567 16.11018 13.61877 28.65426 29.45965 0.4763823 20.70611 31.72227 30.87457 21.29481 25.49781 23.58756 61.03582 0.8618551 10.40407 11.72649 50.92474 21.66272 13.22582 0.04794247 25.82583 33.20606 11.25974 14.68567 11.62017 68.61712 34.56792 20.35471 8.98496 11.61438 29.3797 84.17957 34.87601 79.06624 7.058048 37.76777 13.09544 7.791563 12.38795 28.44032 72.77691 7.889318 31.94495 67.39804 59.8293 2.554638 35.05803 9.030712 37.36858 18.28104 19.80785 12.43178 21.34317 16.49853 30.73027 17.69262 2.205963 47.26867 11.72898 8.772544 3.741338 30.87201 100 16.01793 15.18207 0.612366 29.01353 23.05826 75.39668 65.04379 3.547507 0.06945489 28.17503 7.950892 17.37158 89.18594 0.9431702 0.1090283 36.79645 51.7555 50.83674 12.92197 14.11194 6.396532 12.06934 1.985435 20.60825 15.31895 34.72828 81.28028 35.00355 28.38363 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 99.32433 94.53376 87.76119 87.76119 93.63057 87.76119 97.0297 94.99192 98.1636 95.29984 96.55173 87.76119 97.35099 100 98.32776 95.14563 87.76119 97.67442 93.92971 94.23077 96.55173 97.83694 95.9217 98.1636 87.76119 98.32776 94.99192 98.1636 98.82353 93.33334 87.76119 97.19009 93.48172 87.76119 94.68599 94.23077 97.0297 87.76119 95.9217 94.53376 98.32776 97.35099 87.76119 87.76119 95.9217 94.53376 92.59843 95.76547 93.03797 94.38202 97.51244 97.83694 98 97.67442 94.83871 96.39344 92.74448 93.33334 96.71053 98 96.07843 97.83694 97.83694 93.77991 94.83871 98 93.18542 94.53376 96.71053 97.51244 87.76119 95.29984 94.38202 98 87.76119 87.76119 95.45454 95.60976 9.453376 95.9217 94.08 97.19009 94.99192 87.76119 94.08 97.19009 98.1636 93.92971 94.83871 87.76119 98.82353 96.07843 93.18542 94.53376 87.76119 87.76119 94.68599 94.83871 97.67442 98 95.29984 96.23568 94.08 93.63057 96.86985 94.08 96.23568 95.9217 97.51244 96.55173 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 46.60313 42.99927 48.62491 35.93402 35.79323 46.87609 77.26874 51.44231 38.98001 40.13479 54.33538 29.65929 37.67682 36.88004 52.98312 62.94945 54.18225 41.53973 39.53276 38.39205 53.37194 56.13509 57.30659 39.98441 29.34283 42.29328 39.50807 54.16443 40.1619 36.352 39.33716 43.60416 39.71808 36.55145 34.72733 38.65585 55.9915 49.08981 76.66885 35.92078 36.22454 51.52398 35.59146 45.05497 49.39896 37.80613 52.39865 58.1449 34.79966 33.39939 36.19732 44.77349 52.21986 32.95627 36.65131 44.12469 45.5906 76.43819 67.37341 46.25734 36.5014 49.62049 52.18149 34.99149 44.54406 53.24506 31.1301 37.06538 55.20762 36.19276 39.16611 37.02653 45.5649 50.43535 47.0067 54.69778 38.12346 42.19874 3.441124 47.12003 46.60861 51.18729 35.22681 31.00387 41.87489 56.36166 100 45.05904 53.1332 30.33029 38.75313 40.16164 33.46862 55.14297 42.3574 43.98993 37.67214 36.62944 87.26134 45.67334 34.43732 37.24545 38.26045 44.13536 54.5762 38.19169 41.45177 90.63345 49.87111 45.06553 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 60.74157 61.69494 43.83442 39.10973 44.01536 43.20537 77.42603 69.42868 48.46178 50.1984 60.30655 34.90232 46.73301 44.23692 67.81615 63.28724 49.4157 52.63501 49.50841 50.14758 53.2889 57.66818 57.88481 55.55414 32.82457 51.69927 47.81929 73.29468 51.60616 46.02602 41.66924 46.58783 50.15536 40.257 42.46629 48.42342 55.57245 55.9941 78.53241 49.77619 45.91399 49.75041 40.47923 50.55626 52.30103 48.9526 68.67754 58.4807 49.39128 39.8971 49.72504 45.54636 49.84342 40.6939 49.25247 58.9991 54.08475 96.13961 69.93447 63.46855 44.99874 52.38342 52.32052 46.14865 44.02003 52.89021 36.36222 47.62697 55.77438 43.9326 44.81779 46.04123 54.66849 67.67942 43.77874 50.61511 47.40483 44.0001 4.576531 50.85625 68.34718 52.77224 45.32271 34.57055 51.88189 58.15109 100 64.66884 52.09674 34.64538 49.95355 39.8835 41.32115 74.13551 47.26177 40.53958 50.62255 50.91991 88.81734 57.14383 43.91819 43.82027 46.3803 51.78623 55.8207 44.72766 53.20256 91.14248 65.1602 57.97545 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 38.13383 55.91913 75.08237 88.2606 28.41417 66.27826 39.18883 64.32402 24.00612 35.17952 35.23566 76.81876 18.5382 27.40248 16.31429 16.02604 76.64835 38.21727 26.2203 32.13765 30.56408 38.0921 23.14513 78.60878 15.3578 33.46438 31.57347 42.42541 36.43689 84.00718 25.01886 31.33486 76.69288 32.38223 26.61505 45.13542 93.2075 39.2789 55.00161 31.8114 32.77868 53.58983 38.68796 26.95182 20.29076 33.2528 29.71233 59.15788 28.52153 44.26147 23.77991 38.34858 21.46121 35.06193 46.8075 73.85506 42.32531 19.45885 19.57279 22.30612 28.3307 27.88442 27.30194 42.37209 26.88827 15.12139 37.70651 24.1087 77.09817 24.32941 84.78842 35.15074 63.13447 62.55048 42.09044 17.91808 3.221759 31.24763 53.46275 27.38104 31.95258 60.55304 34.79284 40.01437 49.13165 37.1952 26.06404 78.88895 37.32659 33.02732 23.27772 40.35524 57.60423 61.26454 35.95948 19.28889 46.75821 28.38395 32.64952 29.78304 15.49938 11.03192 34.16553 22.66268 26.80562 100 36.05239 29.81711 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 31.4985 21.55465 8.417122 9.09263 26.04045 8.858516 37.68664 41.75223 40.76912 44.70225 25.1022 11.8438 19.32913 47.02178 22.28927 45.51199 10.56376 25.72545 32.80524 20.89586 27.69034 49.93543 20.52597 72.20279 5.912901 53.80565 23.49077 88.95802 38.12797 35.77602 11.38724 22.48779 31.06789 13.04141 24.66932 61.47911 29.96105 22.59423 55.41931 22.77357 46.69247 33.16335 13.52936 38.37663 18.70244 58.19557 70.30009 17.76563 22.12358 20.10604 27.95201 23.34068 20.90287 21.15973 67.01845 66.29916 24.14216 91.23375 27.62091 56.42611 28.3334 18.95247 25.96544 64.32226 17.64378 31.63185 20.74348 24.74046 20.32525 20.11954 11.73639 31.19142 23.37378 59.71589 8.871027 14.6256 39.78844 24.12275 2.827327 23.39078 24.13633 40.2853 19.731 12.21711 59.93852 40.90041 47.61752 39.381 45.02277 9.224422 16.3577 19.14016 21.18927 64.70885 14.00235 6.524951 55.95603 61.26884 75.33761 42.69408 25.37684 29.32264 46.65705 55.28293 49.8714 53.53526 73.83846 24.59748 100 78.39915 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 57.93881 67.87823 45.04826 58.1121 39.83969 42.85545 66.06129 79.25549 63.45207 47.39348 27.0252 35.58388 49.46628 34.56157 54.04572 54.28291 57.48637 41.26513 58.85292 35.20164 45.39038 40.93139 53.6845 45.82893 38.15212 50.44475 39.86913 79.42816 62.00767 38.90858 67.50006 21.29356 47.97341 56.27727 43.06911 53.67246 42.44773 73.12239 61.60637 36.15831 51.80659 41.14544 57.76046 73.28164 25.31301 52.01664 71.53078 51.92232 42.6055 41.7209 52.48921 22.54876 48.54139 30.00406 44.88605 56.47644 46.72358 72.71108 32.45329 64.16969 42.97987 24.0316 37.09584 37.72495 21.04398 32.49531 26.71403 31.79836 48.21211 33.13813 48.72624 44.03379 55.33181 75.54665 40.81274 42.67049 43.96308 18.65003 5.072699 22.67957 69.59809 42.89705 45.59078 40.41644 59.3773 45.14937 100 73.1556 43.75725 35.17477 53.57447 17.19827 31.42511 77.81952 53.50085 29.25513 51.63667 44.02092 71.00196 57.81147 39.44876 43.31493 44.98421 47.67133 41.39944 52.13543 53.00763 74.51702 55.26271 57.633 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 55.07723 71.44279 10.11012 14.36221 31.76578 10.41541 47.53173 65.30312 41.78782 63.53052 38.6024 8.708246 34.92001 69.89094 90.464 44.37779 11.74352 36.75493 71.28642 57.32065 35.05764 32.35518 42.2392 77.89471 8.527729 28.86252 38.16571 56.11018 41.97168 72.39383 14.90517 27.21758 58.98175 15.1906 58.39002 35.49195 28.64734 20.63808 44.09205 46.95286 47.78882 32.10808 12.93814 19.71187 36.12383 50.32188 86.2163 38.01982 88.98258 39.52148 88.35635 30.01605 33.01229 31.83076 33.52487 84.4604 18.5584 41.62043 35.51905 74.11441 12.84678 39.97044 21.62482 36.2291 27.01941 52.82473 44.93896 46.02627 49.55031 25.78552 12.77782 41.39051 17.28073 64.24911 9.641984 14.2827 62.68669 22.64102 6.739757 30.40146 59.1939 37.61271 57.57815 10.13887 40.6964 29.93452 43.55398 100 17.0551 13.26223 50.62387 20.69187 48.02213 75.29962 13.0605 9.180369 86.81525 71.7718 35.66187 37.95732 62.86955 52.08576 42.86497 9.149177 30.98217 29.84307 47.72128 46.10719 33.42666 53.17962 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 71.1412 69.89801 5.63848 9.814544 30.64112 3.486354 41.74964 67.30418 42.66011 47.99833 47.36449 5.45785 45.37166 61.8875 78.77697 35.93323 5.421962 71.22058 46.59478 55.86774 35.30095 38.34876 36.9078 100 4.495054 27.4678 47.02355 77.30368 60.02142 67.64697 8.118231 40.41732 50.94572 8.640754 57.57404 59.14521 30.57201 6.549694 50.30044 86.11854 45.40256 28.54612 4.474456 9.499961 37.21785 78.05518 69.21284 39.85046 90.91656 54.02807 74.10928 31.50437 28.30914 38.80933 54.75132 72.32104 16.99045 53.86193 51.76222 53.44992 25.15125 53.03071 27.0075 83.99777 38.83191 45.75456 44.81122 51.20007 36.75492 44.74253 5.176086 39.2364 18.4889 80.61298 6.034517 5.186565 47.26516 30.66824 5.813566 35.56373 98.31243 32.63298 60.33626 2.645411 70.46981 34.61064 55.38914 75.45957 24.03238 9.012676 51.32261 31.17556 58.15881 63.84649 7.358601 9.25579 57.97118 79.21783 44.46288 34.56406 48.72337 57.47421 33.29286 11.94165 30.57747 37.47702 83.38078 63.97744 68.22054 44.85569 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 39.25079 25.15916 36.32775 25.58963 26.49171 29.74322 70.92278 28.71166 30.94849 37.03462 16.43344 23.86737 27.3049 24.3751 31.44673 60.78922 33.65615 66.09846 21.14839 24.5463 50.80792 58.72968 48.54336 17.85847 22.22754 40.86315 23.97595 26.1454 19.91378 25.89029 29.2064 24.80367 25.20617 23.94108 32.00077 23.00898 52.34259 34.92772 72.05343 66.26128 18.92546 52.23341 28.44758 42.17533 16.13564 18.82363 18.71581 50.80893 19.85923 23.03015 23.98377 33.54196 39.83372 23.96156 21.2243 28.1765 29.87242 49.94402 38.66171 23.95793 32.41617 27.27398 45.8171 24.15137 27.09674 54.03786 24.67821 34.62676 42.47407 39.86251 29.19712 27.23459 21.85613 23.06229 34.46049 40.91244 41.07901 29.21751 2.09975 25.42231 29.38247 56.02618 28.61897 24.33535 23.74576 44.12063 88.42221 31.51643 57.863 18.20535 36.06023 25.6243 22.42167 35.5807 36.62093 34.45998 29.36225 13.33281 100 42.06997 34.19787 30.20482 30.55362 50.46648 69.85198 20.74545 15.68322 71.16695 70.13129 19.07295 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 27.60917 60.07959 19.04025 48.41828 19.70515 17.64344 30.66166 66.35453 34.98628 23.48465 28.95762 13.75028 20.34884 19.48737 67.02987 22.65016 20.08429 45.61673 40.14169 43.26172 16.61443 19.85769 19.00756 54.25989 12.94331 24.55641 41.74758 75.46481 40.89831 20.53605 49.14022 15.00277 21.3003 48.7933 17.90017 41.19994 16.0087 63.58002 33.35965 43.2663 33.98479 13.93708 47.75965 67.14935 18.84178 47.33359 67.07071 20.09355 44.68967 19.25659 48.3079 13.1713 15.49827 34.25917 34.63765 55.24453 45.90702 100 33.5953 57.72624 18.65426 23.29158 13.68866 38.05906 18.62588 15.56092 28.03237 38.99783 17.93396 39.80448 18.04446 19.84212 98.9967 57.72157 19.26795 20.2575 17.55236 13.4405 3.625399 23.15641 58.50309 13.80117 19.43041 16.07291 45.50091 17.68986 40.74899 58.3597 14.86461 13.44009 19.62141 14.49638 33.04341 75.92529 18.54272 20.80774 46.38876 49.09067 32.37946 23.06199 18.99282 18.47763 21.0906 20.97752 17.52355 31.37503 50.2895 48.734 28.92822 53.10989 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 100 30.42092 17.45925 16.41648 63.19555 12.31627 37.64151 38.33149 47.31916 22.62233 27.75242 15.30457 38.80537 31.53194 63.83578 34.29617 19.90516 26.52873 31.01025 38.86087 24.77325 24.35855 51.88423 49.59563 17.75219 62.76722 43.46156 30.92387 46.20963 34.15166 11.42629 36.58387 29.48753 20.1947 36.56439 40.77093 50.79544 23.29792 54.40123 34.44049 29.6611 41.13203 13.05422 18.3978 36.79015 38.14139 32.7204 48.0541 45.14531 38.86186 40.15113 39.06516 36.27811 34.9299 33.07858 46.1664 42.5369 68.40104 33.76337 49.69526 93.34457 43.64901 58.88315 31.01409 36.20768 40.41339 31.05194 36.71357 35.56793 16.58156 34.96881 30.02737 88.00879 44.30877 20.22832 20.55629 57.29606 33.60758 5.420604 31.32188 56.44952 31.73423 37.44761 19.09845 31.19806 33.67743 39.47623 57.86848 92.67641 18.0441 38.2944 33.89107 31.25218 33.80157 27.4289 20.56101 44.01319 30.26318 24.98244 56.79782 32.76588 52.94517 57.84538 83.53936 30.22245 40.93541 33.13205 48.23229 7.506743 37.32238 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 61.34932 64.56409 55.95804 52.62097 58.24144 79.15914 41.63015 43.08923 45.10172 55.52752 100 57.87398 52.5012 65.24264 48.495 55.16998 56.61092 47.37779 66.10107 51.799 63.41438 55.19213 64.24468 52.92658 67.5983 52.34975 60.55116 69.42265 79.59941 61.99027 56.89275 65.71996 75.57684 73.07277 70.84763 65.52435 57.34463 72.10915 61.77935 60.08678 80.33131 84.58862 41.63723 75.93031 76.49463 58.96519 64.12173 46.66824 74.76646 86.53166 59.55463 68.03703 66.57939 54.9802 73.36453 64.77378 50.4743 75.05834 40.23214 54.02236 58.74914 75.90731 79.75637 66.54319 7.974197 42.64458 72.37024 66.14218 56.22507 72.43733 70.00456 61.45004 68.8336 70.41347 52.46516 72.15895 61.63239 62.0163 71.69821 55.02341 47.48833 67.15013 60.39442 71.15179 51.37952 52.61233 45.79253 73.75932 74.11106 58.3136 55.12069 61.64313 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 28.63004 60.94154 0.1795024 0.2065739 4.10415 0.2794724 17.43046 36.76894 1.271498 27.80642 57.89002 0.4114133 5.923533 1.914537 4.559766 13.63681 0.4039936 3.820576 10.24231 8.508895 8.270214 18.79633 4.27143 8.031089 0.2848644 2.136338 1.40438 37.23346 3.392664 2.544449 0.3566833 9.824182 29.08868 0.2318704 2.322844 3.021867 3.178388 0.3413503 66.06062 20.218 2.408834 1.067385 0.3375348 0.21056 2.250302 4.012477 50.9063 17.63458 28.4975 0.7498253 4.434661 3.204476 1.164078 2.66866 3.054088 40.62307 3.32374 35.5491 65.35738 13.32172 0.6104463 20.51262 1.38917 3.473185 7.106577 4.452881 2.160408 12.61404 2.927366 48.00529 0.3011341 8.292082 1.135547 12.40414 0.2683142 0.2419576 1.989514 1.353288 0.2789291 13.91719 31.42037 3.362755 3.187686 0.3821199 9.940383 10.50816 100 30.68456 0.7221382 0.4418146 18.66844 0.9098172 2.069283 59.7156 0.3894362 0.2554491 3.847802 17.76799 45.98487 3.87851 2.647501 1.675869 4.345063 0.629025 5.933602 2.363178 8.97175 81.5188 52.15473 6.637228 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 23.56577 23.49502 25.53849 24.02032 28.08789 91.68391 18.63943 18.32431 25.20304 59.93819 100 21.93735 34.31704 22.96662 34.85087 30.73001 16.5668 30.68609 17.90305 25.95435 41.66415 18.52751 29.12833 50.97557 29.53852 19.39235 65.87874 24.82653 36.32757 24.08195 32.53788 62.38345 75.72222 5.87993 30.3384 28.40536 26.52211 22.11886 34.82119 50.59953 51.64222 28.98898 74.53369 29.74295 36.18613 37.23444 12.11261 16.40811 16.79208 28.85571 55.22461 22.46121 47.46695 52.26648 29.34385 50.33395 58.02858 22.05818 40.19373 8.208607 31.36296 30.12827 21.08504 78.26512 42.23465 12.27053 19.071 22.36623 35.55459 41.7221 21.80503 34.73987 25.55626 28.85597 62.05202 4.451023 18.09888 55.7348 49.26757 24.86561 2.382839 40.4665 21.26446 16.21691 33.86723 38.14366 73.20294 30.59425 19.59295 25.50265 73.32124 22.67019 19.45923 19.46052 24.44426 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 5.39802 8.060483 1.276057 0.9232987 1.534297 2.735931 16.09955 13.85314 2.786102 10.37148 45.27504 10.73454 3.730568 100 5.025389 3.047405 1.574875 29.04321 4.147534 7.241801 22.42542 5.425346 12.29926 4.436305 3.436457 3.538776 26.14942 3.56156 5.928804 7.221972 1.237126 2.963283 14.98525 1.247373 3.078032 11.17077 4.963501 1.673066 8.716637 6.668318 1.252595 31.81907 4.447389 7.317471 5.699993 8.936448 5.886968 6.309043 14.86129 14.21361 6.292138 14.95813 15.04716 29.28819 1.723415 12.73518 2.380947 2.847885 1.646813 7.158038 16.70756 21.56188 8.017286 4.514962 10.22427 3.895396 36.89001 1.850687 4.130976 0.4097689 2.499031 8.357827 26.0991 9.35143 2.298239 2.575714 2.130904 27.47007 0.778749 1.36079 4.219851 2.138168 1.453991 26.53009 1.273734 4.393162 6.060025 3.671713 2.853379 4.025701 1.513494 6.484976 38.02997 1.984601 4.094781 23.2578 14.26023 2.13564 1.064147 6.182088 3.130474 10.17418 25.27506 30.82728 22.60658 1.055176 2.191047 30.26249 4.643792 5.491435 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 51.34639 100 6.851107 1.720767 29.53061 67.89497 7.413258 41.3997 52.98819 0.8385187 17.23514 9.537779 20.30478 20.07715 0.7276585 7.846872 28.78385 21.87975 20.46531 27.91028 13.46259 18.16454 0.8536131 5.658123 4.472654 55.57818 18.62474 13.18266 20.09641 44.84235 1.475428 13.72095 15.5639 12.14559 59.40118 22.00517 17.01264 6.309977 1.204234 12.25952 21.17043 66.51627 28.06284 46.37344 5.893408 20.16132 11.6542 10.03511 6.356218 15.90734 55.82514 4.435045 41.22087 59.64077 19.38865 4.091637 32.145 9.044573 19.89549 16.94804 17.14722 8.045431 15.60446 11.90019 43.37255 1.912558 13.86284 4.664044 30.48413 0.8599533 11.44034 9.405605 1.47833 19.1835 59.21087 14.63831 19.12574 28.65259 21.46591 96.40361 56.9548 3.989978 1.861746 41.72037 4.625689 9.375392 67.01957 1.273858 16.92501 38.21703 50.48739 14.68185 14.28846 9.940524 11.07669 2.340523 14.05721 14.31778 27.38956 95.88184 31.85729 13.06136 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 47.75948 39.71278 45.38978 2.196146 25.97853 32.96029 58.42884 64.95896 59.65295 15.06624 54.04291 56.14544 35.40553 61.36089 20.70592 28.88115 34.23955 21.38327 22.6971 25.3485 62.84654 29.97078 81.21376 29.44731 20.59307 62.89079 70.67393 20.72526 28.49094 33.86552 11.4905 100 87.755 34.40209 64.3632 36.85279 25.80654 68.38903 22.33678 21.42998 15.91361 28.88843 49.39108 48.33485 36.57097 55.98861 56.58292 42.10738 91.80581 58.23776 38.25595 34.83752 40.85894 63.62516 41.1949 44.17278 51.63485 24.49965 62.20662 43.80865 76.98128 4.256802 68.09185 97.00998 26.32054 0.5558127 4.099152 32.05628 61.0249 5.775877 40.79887 25.82884 41.08463 17.36288 1.440835 25.47686 45.67754 76.2595 28.20142 74.04661 32.28563 59.77144 55.12863 70.27483 10.06572 0.3359686 30.97252 28.69508 52.42441 46.21276 20.61157 22.95403 26.37922 37.53413 33.75156 46.86628 28.83918 48.03877 91.73157 48.1626 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 17.75188 16.0157 11.81534 10.73136 20.64655 29.87775 13.48112 7.274602 14.65934 35.58272 46.30903 10.62195 1.852598 14.38442 19.26031 20.48947 19.35325 12.92931 14.12548 45.18282 13.26929 18.662 32.30177 64.90255 28.15304 18.2935 12.88361 26.00137 63.1603 19.41597 11.08807 13.87815 27.76221 32.8882 24.14506 71.03331 15.28484 13.62798 26.33854 26.91861 36.41585 18.58361 34.31378 16.61696 73.89082 20.2673 6.340596 10.02247 8.663638 14.74465 27.53879 12.27492 20.85019 100 15.71944 33.64912 24.19438 16.32919 26.27192 7.00474 14.08372 17.82575 47.24881 33.53648 22.58444 5.010457 9.662403 35.43247 22.61139 22.64036 48.21637 18.46666 9.945854 18.60312 25.04744 13.74562 28.01274 38.41964 9.439389 27.24151 32.14413 10.52105 16.59362 22.43901 42.26669 13.98345 12.07936 12.31067 32.80062 44.33288 12.66391 6.755713 11.92801 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 13.51271 15.81564 56.72132 29.36573 16.27696 100 22.23264 23.22103 26.19705 35.81145 25.40072 45.35989 6.771532 40.44877 17.5151 31.90814 22.70698 42.40016 21.47971 60.10639 21.31398 19.75764 29.18995 18.26664 75.77496 14.05288 30.48652 36.67762 38.8822 38.7415 6.88673 63.65301 71.19158 47.83854 42.96304 23.89162 42.28271 21.24543 28.54279 19.98352 48.09324 54.01657 16.88718 57.60204 23.60987 28.13273 13.97433 29.68215 33.62344 5.802784 26.36362 36.8982 53.78892 50.3245 77.4556 34.86427 19.50452 60.45272 10.2148 45.59943 28.54955 8.207123 46.22306 34.50378 8.11933 48.74428 42.05679 39.0948 31.10329 33.18841 42.70514 39.51552 27.03121 36.73415 15.7718 35.69028 30.85823 26.89186 41.67892 14.62971 25.70657 28.4551 36.94162 39.04504 49.0117 60.07279 77.92344 34.97623 32.10399 22.15007 18.02004 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 42.78625 36.24602 0.4894163 1.016171 37.73525 1.22245 28.2901 45.5258 74.51709 59.94814 43.20286 0.6599534 31.92949 57.07605 62.60355 39.85548 3.455957 76.47012 42.5088 36.33255 34.2836 35.7632 27.70935 41.03905 1.989942 46.76105 43.39913 46.96722 54.1207 37.83623 1.06172 49.39034 66.33037 1.177506 52.32413 50.21016 50.57829 1.868887 70.86086 89.52406 58.45446 80.45107 0.9040567 0.8589121 37.72698 48.35265 51.12048 34.72351 40.22504 47.7427 51.00424 54.73611 54.16016 50.87333 62.94389 67.02038 39.61015 90.74789 47.30044 52.19824 59.79812 46.8502 68.36468 60.8533 47.79176 65.3965 55.85163 61.72227 65.56919 82.41282 0.7942743 65.06219 52.39253 42.99788 0.7234061 1.060184 64.94514 61.45724 7.122972 31.20484 38.38955 61.2206 48.18371 2.012592 41.6011 45.59404 62.31223 37.0071 77.87795 3.001862 52.75917 79.64564 68.99042 75.45905 3.726296 0.5267966 55.43822 31.77908 37.18392 58.92253 45.32076 47.54562 29.7094 37.71495 31.57827 63.2177 50.50846 53.22494 100 48.8154 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 81.84207 63.66093 0.8929963 23.54172 36.1132 0.9861645 37.74854 77.55708 50.282 63.04021 45.26567 0.7201325 51.05719 54.56844 100 37.31395 0.6682239 43.67019 51.56882 71.08175 34.24194 42.42038 37.37448 60.03062 1.787502 50.68182 60.53667 76.9569 49.13293 54.71743 45.67143 38.04247 69.08149 16.15693 61.54905 57.54378 38.3506 63.19641 57.92184 45.88062 49.11527 40.44475 21.795 26.42846 50.08303 55.83541 68.41834 40.34768 61.68139 54.80784 51.78204 45.27634 52.32413 41.44423 51.91801 51.26707 28.77388 67.28909 50.1217 57.27012 21.0073 43.25151 45.01024 51.30017 32.93293 39.90078 60.13655 50.89008 46.65097 49.29617 1.044894 46.15098 16.27145 51.28754 0.9906965 1.984575 75.55691 44.51989 5.176512 34.31532 62.13986 41.35298 62.52272 2.578713 62.54984 38.05733 64.84106 62.40753 26.4953 2.244124 57.27927 37.02089 70.53009 66.16596 3.475042 1.423955 56.49443 67.84713 42.43054 51.60929 63.8434 68.22993 55.08214 11.60636 36.40261 48.76127 64.83054 60.97804 42.20847 53.44991 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 68.94787 80.18444 19.20906 23.25269 68.0216 14.92615 71.5027 80.0206 75.8899 64.11136 84.89745 22.32031 55.63888 70.52522 80.01569 77.40029 21.84875 64.92094 76.99675 60.35328 76.5242 73.83499 67.77673 74.18705 18.47716 69.15176 66.64494 84.19724 85.35735 63.23437 31.71839 95.77107 71.28008 33.7197 66.38854 69.24535 74.68334 100 73.2252 69.96793 75.27951 28.20029 81.79654 70.98363 74.74181 72.66603 82.7606 62.95026 69.4897 82.0481 76.63936 54.70467 74.52798 89.16004 58.88503 89.19041 90.52323 85.21928 82.27418 81.46848 69.8821 65.10889 76.44843 74.6648 67.0524 62.70023 74.44769 59.00015 75.55324 69.92096 81.17445 26.36847 16.05132 78.80003 65.02813 6.957882 69.9642 79.4132 81.61603 64.882 19.44034 83.57307 94.58523 97.50654 74.26779 68.8094 31.81077 68.09772 74.15201 68.14063 86.33719 21.68808 12.60652 78.82029 65.53914 81.34422 58.6885 68.66206 76.31682 62.42601 63.58575 76.14834 78.22237 79.58829 98.77414 67.30333 76.33168 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 32.01084 31.61317 26.41561 24.87727 29.65863 100 33.36206 22.96918 31.12318 49.76774 70.25537 25.20775 37.18484 41.90461 44.14273 32.79989 24.68538 31.74993 40.20496 39.8816 58.06189 24.88511 60.64512 37.67997 39.29592 34.89219 58.04137 46.75706 42.20879 27.8244 31.24391 63.84802 60.73416 46.80462 49.85819 40.71808 30.56532 41.86276 41.50618 46.68963 42.31169 68.82424 35.23573 80.15868 35.80269 32.04852 28.21782 25.22106 46.05114 59.39527 25.34001 75.33133 67.4838 27.69837 55.62999 59.07471 35.27221 54.67684 20.9493 34.63383 45.21075 46.38347 71.04 73.71087 10.16075 26.83335 36.18861 42.73014 43.86703 50.5122 36.35856 22.5309 32.74695 84.03469 31.04994 49.54233 63.85492 30.91181 49.63919 36.92801 23.29471 36.72082 57.06884 64.51212 36.03197 43.41282 32.6955 77.40421 41.44195 22.92404 28.02021 33.42999 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 26.68858 17.73105 15.04002 22.2865 41.2953 34.3022 24.41705 41.18197 90.93632 4.911164 9.14655 33.65889 71.3355 49.99155 46.67786 27.51153 48.9271 31.41764 50.54395 15.11525 56.71224 38.09758 51.75171 67.58588 27.72446 29.6781 15.3628 68.67924 26.89186 14.82059 23.68796 49.00362 51.7597 20.33266 55.57391 44.30104 32.25787 32.8676 11.05208 30.81574 75.2845 43.50895 57.11145 13.5702 19.38933 16.44046 21.09579 66.10602 24.55851 49.63232 49.07519 57.87238 45.9083 90.62579 100 40.94082 17.40078 79.15527 52.45255 65.871 65.14141 31.71689 33.2853 53.54464 18.92094 50.09833 23.31473 59.65771 51.0976 8.006074 36.39405 64.47688 2.247061 67.47652 22.99745 50.87107 13.80327 4.909191 52.12548 54.69098 39.09857 29.38577 48.09334 8.047229 63.51358 44.60732 44.23872 5.833143 43.1422 49.13952 85.87077 32.88877 20.57032 24.21044 37.29031 38.10935 54.67603 37.69156 56.6817 11.65582 63.68469 52.84732 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 57.73544 49.8144 1.218406 33.03392 42.26275 1.182247 1.451176 57.93457 40.27588 50.04541 66.32999 32.93053 46.01003 43.86227 70.4632 1.443586 1.441954 49.37105 40.39621 50.25717 0.8790677 1.153511 1.813572 45.3977 31.73291 49.85419 48.37518 61.57427 44.68641 44.34116 36.72133 49.60657 50.09894 35.54242 42.00561 41.9559 1.063062 48.12609 1.392259 40.90132 37.77553 1.474209 34.47743 44.49627 54.0043 40.33183 55.80525 1.801796 39.70868 39.12551 39.48145 46.48543 1.605296 40.2718 43.97416 48.93431 55.17757 100 78.93996 49.88765 44.61997 55.15704 1.20175 39.18153 45.71592 0.8911797 37.05846 45.33682 1.228767 42.28622 44.49362 43.93741 57.36118 56.78838 1.177902 1.594224 45.30661 45.59609 3.723426 52.33306 55.07244 1.161323 42.42434 34.66722 46.36512 0.9946743 1.746528 51.50509 1.353096 35.154 50.29979 41.55622 42.18553 63.17817 46.42318 0.5528221 42.81659 43.09848 2.440004 54.51382 40.75452 42.95279 46.01266 49.90283 0.897009 38.30792 45.96392 2.192608 57.96276 47.38251 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 56.32149 74.94821 3.574245 26.18731 31.93492 69.41714 41.48577 39.86088 38.74549 29.41397 25.45295 30.8001 33.93472 21.11029 63.83099 32.38747 37.79485 29.16014 25.1074 56.70768 23.80302 29.06563 75.51041 40.39033 27.36748 46.27032 41.25385 27.7882 41.09103 47.40172 51.36622 30.39186 41.11546 35.44131 43.23283 46.08916 69.52582 30.51107 100 19.0789 46.63183 47.67361 40.03878 21.87695 46.28118 84.89124 16.25198 35.4855 34.2632 67.89485 8.340395 52.20324 36.81 39.3841 40.67089 50.80384 32.55589 34.19114 39.51663 40.34894 31.17681 4.035314 73.7443 37.73463 38.45665 4.476401 31.0444 84.87933 39.35724 29.1352 68.22781 45.04547 52.00409 67.0962 25.31808 38.87004 35.64945 36.78516 69.17392 50.01282 51.09665 32.71245 45.51377 31.11233 26.28502 24.16803 7.014963 31.32935 40.65227 64.94223 46.72062 36.2431 58.07882 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 71.65221 34.25882 58.0649 40.7043 62.41577 60.79558 55.17912 96.84993 10.39802 32.06882 45.02765 95.19692 51.0123 65.18791 42.85582 52.60408 61.08629 51.92916 28.39173 72.7474 46.51563 47.22016 66.00653 37.82376 52.42549 92.31527 48.13077 40.69261 45.19463 79.29226 79.19846 61.35816 75.85647 65.45644 87.5315 81.73725 68.29248 35.66282 62.2785 34.48427 46.41475 91.85668 58.33206 52.4594 88.05537 69.24825 44.18142 79.52322 100 66.72025 50.27016 83.95296 81.16046 91.82332 77.05314 56.72019 65.23382 66.47756 42.52513 58.87839 45.65962 56.80849 52.79941 13.17283 49.46162 95.85369 6.92316 74.91704 56.5415 62.36586 35.03878 57.16082 74.3803 74.25655 51.00021 62.8185 15.64923 49.43077 83.82825 68.98918 54.83524 18.38134 68.86518 51.26002 85.5557 44.35884 40.5131 50.78379 51.65049 47.53717 53.27711 72.62293 59.4197 69.91843 61.15524 60.59149 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 29.86918 23.6629 16.58536 28.44183 28.17273 34.55207 64.53146 17.71663 33.43707 26.66367 12.85948 73.8061 34.09385 64.50784 33.62165 16.66944 36.79888 27.6307 28.67977 81.02851 24.37327 37.12035 64.45525 21.13687 18.17915 18.49598 100 38.5862 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 61.95988 70.19462 66.27738 74.60043 47.48402 70.41735 47.97355 49.00819 39.96104 56.37818 56.40769 68.48827 50.33871 36.53153 50.21016 50.69688 74.19464 39.1157 41.85414 43.19076 35.36259 45.88608 39.20542 27.34491 60.29226 79.50193 43.59914 34.96049 20.42449 36.90485 77.43667 38.4449 59.26403 69.28782 35.79013 18.08336 26.80625 95.4724 82.66625 40.65783 39.03936 38.76454 81.0741 75.24774 38.41573 20.1168 78.67872 43.46614 37.35995 37.34962 36.84793 34.91122 29.48665 37.75513 18.30656 60.19915 48.05196 95.11431 68.0071 63.83337 65.45704 43.53085 28.29145 26.32671 30.00994 34.04945 39.06184 46.50194 33.55693 51.47987 75.23717 50.19316 50.97821 30.26855 66.26192 55.08688 50.18876 36.32488 3.800753 45.95778 33.93067 37.91661 44.78976 72.29324 27.40057 36.48824 100 50.83471 39.5197 44.33933 50.80152 31.19529 38.23425 76.59923 60.0603 57.26692 50.20734 21.16221 78.35566 60.02846 52.49425 36.42875 51.21255 60.22641 43.73385 40.53572 23.85188 98.56655 12.03249 54.59832 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 29.17853 60.1866 6.695608 10.12785 58.4703 75.87128 18.84026 26.81936 57.34188 37.62907 10.15787 14.44558 36.70302 13.32886 38.56535 28.71011 42.04387 37.55537 36.10332 100 10.21229 8.994014 81.66178 35.18123 12.55942 45.2208 23.3359 11.13755 24.79579 12.18621 61.22763 20.08112 29.16683 11.12371 26.70874 49.58207 79.2692 34.24798 70.49624 8.543089 42.75125 22.41007 7.016423 16.65783 43.38937 80.38879 18.90748 62.13465 72.40245 8.627262 73.31018 11.34877 59.32624 40.21162 32.99186 13.33075 27.18946 18.60139 17.24825 13.66522 60.09135 11.6164 20.74196 3.250551 51.88318 92.75018 24.80463 26.83471 43.73706 30.95317 75.57735 78.08298 34.6024 14.78184 9.183094 83.47216 61.30399 85.44652 44.18261 31.38039 20.43467 3.520458 9.518782 36.26924 19.81273 57.14307 51.94755 9.965661 55.79276 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 40.04718 25.03332 9.459902 18.72385 6.675062 5.357377 7.65189 22.22024 4.333218 35.17561 20.72578 4.565229 18.92935 5.884001 8.966942 6.285911 4.831429 6.909144 7.227208 11.94061 3.808468 8.337342 4.010983 7.279556 16.9023 5.396015 3.692463 20.83845 7.725686 6.338072 14.95621 4.452096 35.62509 14.14294 5.206679 4.62242 2.343471 11.1941 12.15554 10.85336 4.801134 3.055791 8.199418 12.97888 4.150921 5.803597 21.66574 7.76535 9.509432 4.294432 7.574697 2.919747 2.824142 7.119748 4.49145 9.966395 3.865232 13.05643 24.66646 10.853 3.275209 6.52235 2.088981 4.376043 3.723607 3.608623 14.21736 14.22895 4.697363 27.27638 11.33085 11.91902 8.405044 7.268134 9.96838 4.99786 4.873374 2.411919 0.7918693 7.51664 14.29083 3.56656 9.82592 3.368973 7.190942 4.125952 22.65895 13.61349 2.1615 5.271495 34.59209 2.609166 6.889526 23.71184 8.75763 16.73371 8.340957 10.65999 21.57931 10.23891 10.29269 2.780474 3.145978 2.96479 4.662117 4.421782 6.766625 24.30588 100 7.16849 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 36.14929 52.66909 42.63671 29.63098 58.48925 36.24525 23.83084 29.04108 29.76338 81.30033 37.66936 28.49791 29.63943 25.89264 40.589 31.34017 37.00354 26.53085 34.14845 33.33383 56.68138 37.57866 58.34607 49.5976 100 20.26366 60.13913 45.12465 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 52.01825 49.93926 43.92178 35.84998 39.26076 42.45972 74.19488 54.76275 42.0139 44.38643 55.36701 31.49745 41.12228 41.54597 60.50626 62.33353 48.58762 48.86781 39.8008 45.30018 51.27305 55.27983 54.87414 41.29611 30.72646 48.21375 45.22869 59.50526 43.21494 41.25955 39.64965 45.37152 43.30386 38.59167 38.01798 41.78854 55.8505 52.81311 77.70701 41.18778 39.25124 51.30584 39.1386 46.60459 50.15272 40.27659 54.58788 56.65371 39.16526 36.84284 40.37453 44.97173 51.18388 38.59169 41.42327 48.42188 50.54382 88.63248 66.88339 51.54078 41.52283 48.65728 53.31245 37.62624 41.55039 50.50382 33.06466 42.62206 55.04505 40.46404 41.83543 42.93287 51.96265 56.12619 41.96882 49.43623 43.36058 43.38869 3.791253 47.47841 52.70757 51.58612 41.50562 33.21161 45.95156 56.09928 100 50.52646 52.84946 32.2323 42.73882 40.31594 40.06284 62.51022 43.55423 39.37844 40.91528 40.09799 86.16791 51.5983 38.17548 39.05283 42.29992 50.23179 54.97264 41.46003 44.36486 89.70354 57.97536 49.92997 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 54.11071 49.0651 30.66545 37.19088 41.06281 29.89742 48.03292 51.08129 39.9046 38.65852 41.15962 32.63816 43.99454 32.84698 74.15597 38.79698 33.32368 47.37238 40.90325 53.19854 33.73759 31.70356 38.73233 40.51614 31.45712 44.24865 52.26788 54.39008 43.41337 35.59296 37.61906 36.83488 39.94222 36.89476 39.18332 40.39011 35.20546 51.29397 45.23906 34.58344 39.24715 35.0584 35.80169 43.20148 45.93954 40.76431 50.56394 40.75759 39.4063 38.62882 41.47821 39.37268 37.37888 42.5821 40.53167 42.6109 57.00367 100 57.41764 50.28908 47.5936 40.23227 33.45044 36.28093 36.5824 35.14993 37.0805 47.27415 37.03142 42.88576 43.93646 39.00042 64.43449 53.04641 30.40928 35.49887 40.31744 39.12849 3.866963 41.09321 49.54733 32.40416 42.60987 35.51979 44.13268 33.937 61.36397 51.68152 34.81602 31.37589 48.68349 35.06108 45.38398 59.73984 46.4561 27.62436 42.90463 35.52276 51.53127 50.82888 40.22224 39.57168 37.7535 45.62708 33.51381 41.70129 41.02307 61.05471 22.79053 48.21217 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 9.67979 11.0122 2.963411 8.597746 6.312845 13.39589 77.65876 6.346944 9.947042 6.038117 48.55305 79.62384 10.98092 14.78792 15.95553 29.87367 12.09353 9.040387 8.448606 39.49522 9.449704 28.2741 29.1614 41.02964 38.70801 23.38937 5.092406 31.91662 53.75283 15.9972 13.50127 15.39336 45.42871 37.14088 22.35829 52.09278 12.6971 6.589954 30.05046 38.36451 27.51751 18.27157 31.15948 11.83934 100 25.82409 13.43592 14.35902 4.887203 12.22983 71.54955 16.11078 35.12482 91.42104 18.3397 21.5541 43.0611 11.93612 18.4167 3.295 10.92116 29.44534 43.09776 41.56728 33.22806 7.532357 14.69394 21.20027 17.44463 11.9464 51.29776 17.74519 5.329253 13.9004 22.19901 4.76115 25.76105 38.01746 19.57801 0.1834588 29.51327 27.35235 4.50914 8.721007 11.71332 63.24448 12.25531 28.88553 13.58638 46.56947 39.64795 6.559427 11.93996 10.07901 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 54.11222 56.07981 2.987405 4.943799 26.99134 1.878783 40.10755 51.23817 44.00372 40.49244 40.40836 3.736912 43.23435 56.08609 100 31.35157 1.922043 36.99982 47.41982 56.77752 39.29802 35.46569 43.28556 32.84388 2.735694 24.0973 47.94784 29.2231 35.21855 55.74155 4.966825 35.14916 37.8877 5.029889 63.28933 23.20242 34.11179 6.7207 44.20041 45.41898 51.98296 37.96161 4.566531 3.871942 41.9177 33.38507 50.20845 40.22563 72.96446 56.56652 77.10589 29.94298 39.25261 36.15987 22.70289 59.90195 13.27519 16.92621 23.05631 52.01701 17.83842 41.06112 29.14719 31.16192 33.39587 57.63219 51.37915 38.74969 49.04065 12.40254 2.315863 37.5399 11.17067 40.27958 2.101745 1.051806 64.11345 28.49763 6.853244 26.45332 45.15712 40.75451 66.97575 2.827318 31.36924 40.6814 33.24107 72.72604 25.15535 5.656305 38.11042 32.58704 55.1094 50.56621 4.059494 3.122133 64.17599 29.68106 24.5388 29.86463 56.72945 57.71888 37.15953 6.644341 33.49698 37.92817 28.5704 42.49878 18.65562 33.23686 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 47.27287 56.38435 36.35527 48.16521 58.40012 48.64472 51.49081 68.92643 38.07125 36.69033 41.22065 44.77789 9.837342 56.48489 33.32452 49.59556 45.7935 35.29526 46.65573 35.01471 28.92185 57.83349 41.51922 33.3252 54.84102 47.63927 36.07077 39.35083 47.2538 74.32427 10.18588 43.20078 39.14525 42.79468 43.29548 68.80264 43.66388 55.79159 30.61504 37.55103 46.57473 44.30981 32.71797 36.12441 67.04593 21.97372 31.24138 77.55864 53.97224 8.359608 60.3152 31.96118 39.31564 48.11639 49.62286 36.1054 41.68462 42.19082 44.84951 43.95994 8.819401 46.49212 4.438888 43.67937 31.75357 4.652057 51.81912 59.10612 45.80309 40.98304 54.18164 55.4873 100 54.00375 22.12878 52.46807 32.1855 33.61404 63.91199 46.76944 47.02307 84.33757 40.17234 41.04111 30.7205 31.81622 6.2629 47.71115 46.47599 51.83194 81.51073 40.02184 48.70512 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 48.43158 54.26373 33.38875 49.53788 55.89609 46.35239 39.54876 44.62864 32.58915 22.5073 53.48592 48.5252 31.30342 52.59547 29.77135 55.69395 46.77992 53.61949 41.54649 39.60875 30.94681 59.75846 49.93221 28.81774 40.71643 33.01364 33.35263 78.9484 65.70789 60.68222 36.39904 47.85858 53.43609 50.74666 39.8107 48.87821 53.40281 54.05164 24.11455 48.69007 48.9909 70.78284 28.27476 62.52733 57.29326 34.28399 35.09313 49.40235 44.19771 33.34697 95.48806 68.99603 48.62626 53.32104 54.43086 27.61809 35.79444 50.64525 26.86346 29.65179 40.53437 77.08261 38.73014 61.90454 6.393964 41.44087 50.51487 74.62354 31.06373 54.17257 56.60229 72.12829 48.42456 100 47.28221 65.53385 32.19396 50.41498 41.62907 36.65846 57.2822 29.16622 38.07375 41.57392 30.71735 29.74979 47.53232 51.63788 46.95856 61.1146 40.26707 58.16406 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 52.63886 48.50042 48.97317 40.2619 38.67332 50.02515 81.45329 61.83276 43.84132 43.62614 52.63568 31.29772 41.9852 35.61233 52.6126 59.81989 52.57861 41.64334 44.81808 40.17624 57.80719 55.07764 60.46012 40.70291 32.28888 46.35756 41.63649 62.48006 46.53905 40.27249 43.1349 44.56478 43.3821 39.04026 37.96437 42.26977 56.98758 54.26803 81.69395 37.79184 38.88836 52.66047 39.00388 53.21603 47.2628 42.53638 55.48719 59.73894 36.89307 37.92781 44.01955 43.87046 54.17241 31.48665 41.20165 48.37823 45.97278 77.62102 63.78007 47.51891 40.71315 45.87509 53.09869 34.47133 45.93969 46.20092 30.94296 35.73925 53.09104 33.89651 44.62268 43.00063 48.06407 54.96831 45.43211 52.2234 39.41938 41.23721 3.849856 42.44413 54.31965 55.24928 39.19143 37.45527 46.67837 57.5912 100 51.09258 52.29644 31.18282 47.99625 35.8529 31.34243 60.93018 43.3442 42.52509 44.7858 38.33104 80.4184 48.55479 37.22974 37.08318 42.51595 48.49737 55.04203 40.00726 45.1534 91.95411 53.06536 46.47924 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 61.40768 50.83267 53.66028 45.86317 45.95597 52.52997 71.71371 50.92456 37.24638 42.43143 61.84954 44.83019 52.43165 29.06227 70.60645 55.56565 56.97836 31.81822 40.68506 53.32267 48.42155 48.11526 54.11169 20.61655 42.05943 44.64848 53.81958 28.14367 33.82543 41.07361 48.18121 45.65129 47.29781 43.88771 41.51781 16.29733 55.30328 58.4761 71.38107 27.37864 30.02553 46.14643 46.35972 53.55299 52.99587 19.41663 47.71883 54.05983 31.83729 41.27357 35.61612 45.02632 46.9256 42.95031 15.56814 38.25229 61.0396 100 72.0543 47.46772 45.15284 54.13403 49.81358 17.22923 45.38747 43.25172 33.38124 43.94071 50.90344 43.56579 61.54728 39.53036 55.29844 30.80604 49.59809 54.7228 40.92071 40.53238 3.645823 48.8124 50.20232 46.67756 50.56559 46.91921 22.20663 48.65607 95.94592 50.51613 41.4433 45.76209 58.11521 39.46508 36.88284 54.91678 65.66344 41.95575 34.66524 17.97812 74.93093 52.76041 42.36853 38.84717 39.40491 43.17346 46.64823 27.60896 17.21691 88.95767 5.632761 28.37078 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 15.06336 12.63616 0.3462485 0.4613414 13.32141 0.3663046 6.955884 20.2974 42.75889 15.44056 6.662505 1.930234 8.308633 54.16725 100 5.401565 0.4875075 15.74488 18.84776 33.7284 14.15987 10.55743 11.62256 25.30145 1.021729 10.06573 31.62045 24.8263 29.66036 53.12908 1.049585 14.74277 14.8292 0.6615673 48.81532 49.34281 29.27782 0.7788157 6.540017 13.37305 42.83936 34.40016 0.7265205 2.75077 21.51003 61.02517 19.63702 7.201016 28.61138 25.19416 46.99543 20.74749 39.24709 19.00971 60.55574 15.56417 4.543275 11.3841 8.105435 8.871592 21.17788 10.96488 44.72095 75.92814 9.485472 31.87935 48.49316 14.98546 37.0725 6.590686 1.188236 14.99962 24.86206 27.79176 0.4484979 1.637547 48.59164 50.22654 4.330886 6.376921 15.22831 27.59491 22.4319 1.283103 32.89981 22.18116 7.017231 21.12529 20.01303 2.23475 11.42519 37.8035 46.06688 10.10506 0.5000961 2.174424 39.47723 22.95189 7.508507 19.32216 24.21312 67.8354 30.99274 12.50795 9.066329 63.0918 33.708 12.54223 8.49706 16.94095 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 14.70438 6.993016 23.23775 7.960351 5.320279 64.79565 9.375539 1.804139 13.97832 33.99127 25.53846 8.617909 9.585539 20.53139 4.924434 27.44394 4.871518 25.73594 5.384292 14.73614 12.08098 1.826509 27.08862 33.28307 4.286895 10.86428 41.26347 17.54525 16.70575 3.443611 9.225019 47.70844 70.41684 6.293925 14.10178 2.750848 17.13912 25.21274 46.51506 39.21595 9.626408 94.67442 4.350269 34.44993 7.858788 7.215748 6.31876 0.2705833 8.211263 100 1.371385 23.70004 19.74727 3.831997 31.74031 19.35745 3.506305 62.37957 2.278242 23.05046 14.68069 16.38128 67.51354 11.69528 6.616387 0.8856121 14.20668 29.91355 21.74528 9.855227 21.33372 8.561831 9.907465 53.39487 14.21764 11.44799 14.2754 3.514552 20.45305 2.749881 2.003028 38.37294 25.64444 68.62463 24.01724 28.7924 6.382899 36.15981 9.644161 11.21569 12.9157 3.142459 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 53.22687 52.03377 7.84684 8.151683 50.7296 7.054351 38.92479 48.55571 53.42721 46.02297 67.8136 7.704953 23.36749 50.23082 58.40977 56.8694 6.966628 58.87031 42.49115 42.41777 63.80257 45.39206 33.24517 49.33509 6.486869 48.44258 40.90338 49.76991 47.24046 38.13924 5.960268 89.43037 43.74903 7.069718 37.31187 45.36741 64.71999 8.16713 77.22128 76.47778 52.17739 52.86322 3.657925 5.916208 52.40754 45.03551 61.53938 52.40854 100 34.56856 52.69926 78.90347 44.3417 40.38583 65.72369 95.2186 50.58414 68.00047 66.92348 65.12207 64.00205 75.30988 56.8602 56.28957 59.66469 51.89841 57.40256 48.51826 40.88891 67.59044 9.322913 77.60278 48.01535 50.61956 6.030043 6.064915 54.71415 52.96061 5.454844 57.2576 58.5854 58.03902 28.13235 5.031207 53.80684 73.09135 90.31541 50.00957 50.7399 6.652364 40.67672 53.88665 53.91149 75.39661 6.27597 5.678896 51.1697 34.53534 55.87165 61.18076 35.38274 52.66531 41.09359 39.48281 51.63341 57.52697 58.97948 87.60835 82.58857 48.73856 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 21.31072 27.22321 33.26213 23.20799 23.84655 45.32323 21.18631 23.78063 29.11757 62.44112 48.42466 22.40843 20.16507 17.27062 52.37528 27.6443 36.1793 26.55214 41.1006 42.47738 21.11179 19.29333 29.47798 69.78868 46.05482 40.87321 19.60504 32.42402 17.65415 100 19.2398 30.0291 20.18117 24.50624 30.07305 35.73529 19.72197 3.172769 41.04634 21.03834 18.06076 51.64486 22.13065 34.04458 17.60515 50.42334 55.65042 54.09108 31.53174 22.18943 25.4732 17.90466 20.35405 40.57055 60.8767 54.80711 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 44.08133 49.82312 34.10737 38.56715 42.62893 32.39181 55.10675 58.16825 48.68169 41.19064 52.86277 41.50024 53.33838 49.08282 71.73571 47.45173 42.59008 41.59897 44.08574 53.17309 40.59297 44.46918 40.3531 70.99125 28.93491 40.16883 48.96696 100 67.67049 49.73089 44.16861 50.54322 39.88995 48.29617 49.63001 65.80145 38.05132 69.66293 51.47176 43.82458 45.51976 35.99896 45.50669 57.86948 48.85218 66.66257 50.56887 41.52227 54.29654 46.30322 52.31371 43.74325 37.48028 45.2698 67.34595 57.44876 63.97081 95.39608 56.99253 57.11084 51.0476 50.14833 38.42986 55.21556 44.1282 42.59438 37.58651 48.52141 42.73376 36.51968 43.80709 46.37447 45.59232 86.32607 32.31128 52.53225 41.1904 39.9297 4.149353 45.17143 68.67076 39.37449 48.1494 38.30246 72.76984 53.24979 65.51145 57.52655 37.3022 49.93842 49.38161 37.89424 41.14962 67.33308 49.16668 30.19298 46.8997 65.39907 53.44044 46.33476 43.94633 55.12953 40.53456 49.2404 38.91523 48.39158 75.50581 61.36466 30.98252 54.86428 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 34.2671 79.82796 21.92785 65.9399 25.943 20.69297 34.18554 90.72412 73.22453 27.58502 29.7965 24.48399 29.21963 24.6916 57.57824 27.60189 23.33925 33.70439 69.13703 41.28953 23.00793 24.47962 25.7701 78.02795 22.16879 29.25964 41.68171 96.65997 77.13153 25.29839 70.6784 24.64413 27.4218 70.80865 24.55077 70.44266 26.52292 97.15072 34.66339 30.08938 67.42997 23.46152 66.70969 84.24535 29.22489 72.61406 87.67841 25.05037 66.25123 26.18906 72.02824 24.27609 23.01557 32.67625 71.34063 82.87024 48.18445 80.03581 37.42027 86.4444 31.13381 30.48843 26.4016 70.47532 24.47617 23.87189 29.05973 37.53179 24.02209 34.73692 31.42164 25.7815 47.33865 91.47452 21.10648 25.45881 27.61377 23.47768 6.794839 25.1798 89.15407 23.7632 27.1614 26.84692 75.30988 26.18753 44.11433 85.08148 24.98348 23.3219 31.14376 23.34089 36.20005 100 34.55492 18.52479 73.88252 68.32124 38.37939 32.74646 24.65305 26.94128 26.03135 40.25495 23.9514 71.31462 74.87399 38.80521 21.79699 85.06559 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 54.67437 44.25768 40.65474 36.04707 42.34533 41.43338 64.82111 46.7239 40.09934 44.7289 48.21481 37.74916 46.20619 36.4894 69.63486 53.98865 47.67519 50.60388 37.60484 50.07278 44.59055 47.65955 47.32438 30.15466 34.82244 47.81283 50.43051 41.29854 34.54965 40.09132 39.69576 41.04401 45.14242 37.71187 39.81534 27.95632 49.50732 51.39962 65.43877 36.48294 36.17083 44.32912 38.90209 47.89455 45.53856 28.6777 47.2084 47.68056 32.80255 39.44193 35.60497 39.3126 43.72789 41.87507 26.69987 40.01243 58.31844 100 60.24561 45.0941 44.42891 45.47132 46.33732 26.57382 39.01972 42.84883 35.0015 47.23594 46.64213 43.32769 48.39658 41.82164 59.73324 41.01711 39.47147 46.66654 43.19133 38.4707 3.56972 43.21788 42.83331 45.50123 43.7352 38.25402 35.02245 46.76982 86.33463 45.40297 44.33569 34.45188 48.92046 35.32769 41.12441 52.53039 52.91522 35.78242 38.32743 28.16595 74.52028 52.88301 40.30102 40.14205 42.21506 48.92621 46.7702 36.89105 28.93859 73.57489 18.07854 42.75952 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 18.25008 31.48797 15.06552 25.529 13.5929 10.32675 18.74594 33.40052 22.06009 13.7307 20.13354 11.32059 13.68265 12.90778 45.25451 16.11146 12.70484 22.40075 22.2762 23.31227 13.3412 14.59133 13.09356 29.51152 10.08514 16.3438 19.93732 39.56362 23.76171 11.78364 25.38791 13.59661 14.32096 25.64509 10.82623 22.33786 11.52104 33.3804 22.71137 20.8164 19.93582 12.97848 23.17358 38.12174 13.86722 24.88873 38.18402 14.36711 24.55675 11.57053 26.49744 16.77979 13.6494 17.25392 20.09175 28.8056 25.71717 59.1069 22.72244 30.55517 13.33757 16.37982 10.84237 23.8298 13.87068 13.39493 14.51022 20.03308 11.71636 18.31914 14.32798 11.84133 100 33.14397 14.16254 13.19768 11.87404 11.56499 2.462966 14.48477 31.55816 11.90311 14.27136 11.72221 26.44724 14.80727 30.75419 29.65046 14.37093 10.93029 12.09385 14.88289 18.24565 37.09793 15.5371 13.0154 28.47622 29.60528 24.97326 14.797 11.32293 12.30989 13.80635 14.68156 12.55243 20.3851 25.33331 31.39462 19.64215 29.13297 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 63.84315 74.62767 8.342221 6.512069 39.37967 7.079864 41.84011 67.20465 41.6479 43.4665 100 16.72831 32.62151 39.64328 55.20272 35.56759 8.552691 35.13269 35.84413 41.0597 58.24038 37.11447 26.77338 53.48735 9.774572 38.62358 33.8011 59.08653 38.32294 49.521 5.168 37.61061 43.38708 6.736003 35.59715 44.37894 73.17897 7.402785 52.74915 41.07652 42.04925 51.86474 4.802473 16.92614 53.97101 41.63712 70.39462 36.01661 87.03323 38.68813 61.06357 52.39775 74.7025 37.71437 47.60704 66.53589 33.87775 63.59463 60.91139 40.84895 51.55319 44.52638 46.99854 63.84674 36.21236 66.4476 39.64561 49.18061 46.93177 52.24115 20.35578 31.96729 31.4955 42.50319 8.746853 9.85888 52.101 46.90275 6.344876 33.51835 49.64733 45.26967 40.87186 12.785 49.79004 62.2502 88.94476 55.84084 42.93351 17.93131 47.07473 52.64075 48.21176 57.33409 17.47839 9.466901 51.37524 50.84221 88.77818 44.23619 38.54595 38.60752 32.23199 38.21584 33.45958 43.30743 48.60894 96.06164 52.72116 42.61857 3dd2e9ad-db9a-460e-8a6b-c01b0f67ac4e Threonine Acid (Amino) M000016 101 L- C4H9NO3 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 72-19-5 ChEBI:16857 C00188 threonine 22.25403 17.3438 0.4109856 0.5216681 18.51899 0.3863057 15.64024 19.95586 67.70994 19.86902 10.61981 0.5966333 22.49023 49.64141 100 17.74852 0.391813 22.64203 37.36084 39.07771 22.33901 15.95641 22.51401 35.09529 0.6114577 23.06603 50.87192 25.84577 38.50416 48.67358 0.7190891 24.27914 16.71128 0.4635077 50.07656 46.60856 42.89109 1.738279 13.49721 21.63501 67.25794 52.49457 1.748313 1.386772 46.07085 39.30062 22.74987 17.03452 32.36594 45.07158 48.32345 40.09417 57.88967 27.41535 59.4167 26.57118 8.748338 16.50886 12.27287 21.71535 40.18386 16.92928 49.07118 59.99986 22.48601 49.37011 60.708 24.51887 43.20012 12.36566 0.8721467 22.91064 31.57421 31.96946 0.574861 0.7942069 71.87302 47.6344 7.523794 14.59396 21.19778 43.13445 38.39269 0.4547936 41.08155 27.59651 9.990631 30.24998 44.93014 2.366872 20.82184 47.70042 61.38441 18.39178 0.7706059 0.5961934 56.53506 25.94711 12.58088 35.06435 40.16613 60.42455 32.72563 20.5593 19.60921 73.91514 40.06851 11.64545 8.33427 25.20234 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 52.17587 24.13513 14.62133 18.24153 36.35864 12.44541 26.66132 26.21095 21.58982 40.64469 36.19109 32.54049 42.37608 30.64177 57.37492 21.83141 13.33735 40.09265 21.07444 42.91427 16.9405 20.97744 16.87873 21.86889 27.68204 41.31082 39.7564 27.2315 19.03343 34.72246 17.59124 25.48367 40.24512 19.96608 34.5212 18.19077 20.70776 27.13119 31.619 37.68197 18.84049 17.47136 18.37525 36.13673 26.83074 19.70231 29.58757 17.16569 21.5408 33.68495 20.8813 23.21128 17.53938 31.63323 17.38451 26.90537 45.23937 100 47.12569 26.77772 37.49727 32.26152 19.9567 21.36275 23.88385 18.18205 21.09723 38.82917 13.97294 39.76588 40.84978 33.3347 57.19858 21.47464 14.08464 17.52068 32.853 24.98736 1.96182 26.37661 25.40962 19.50421 38.66571 30.27062 19.03125 22.67353 37.30664 23.33692 18.23921 32.36058 43.96638 23.25785 37.0559 31.89159 43.48395 12.16884 24.40279 20.71724 32.90996 43.00657 37.36164 33.63849 33.59093 36.03965 18.90983 19.87006 18.29789 29.17496 6.012301 23.60398 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 1.150152 1.251937 0.2620573 0.2738011 1.024728 0.8821545 1.170868 2.207031 100 1.153632 1.669072 1.609946 1.226039 33.21153 59.3839 1.653858 0.7540328 2.46412 6.125529 4.185988 2.065772 1.244964 4.260324 5.79101 0.2237353 1.615565 10.98048 1.988476 10.57694 16.14583 0.3955745 2.547494 0.8999391 0.4252258 18.54239 16.52055 11.62616 0.4223433 2.428117 1.170889 76.00018 31.01563 0.3994799 0.44287 5.794893 16.49304 2.916048 2.371644 9.187311 13.23208 20.11503 14.46364 41.29399 2.477923 43.1229 3.746998 2.414188 3.026361 2.348272 1.974652 36.54468 1.003132 25.38006 57.03135 1.669202 13.24069 28.52271 1.443147 22.63137 1.444011 2.21884 1.514983 4.153055 4.459697 1.165465 0.5321673 48.05484 24.05447 11.96431 1.191309 2.29393 8.601122 4.278475 0.5215077 6.10111 5.577798 2.393802 3.604642 20.14737 0.8411565 0.7846802 24.85072 20.3865 1.291528 0.7489957 0.3148288 24.92346 2.093617 3.124952 3.371111 6.616544 46.85925 4.28337 4.034687 1.865155 76.67309 4.429811 0.9884869 1.060291 3.634222 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 23.07518 22.72852 0.2116413 0.3225441 26.89801 0.2982575 27.04178 25.43643 98.66068 19.8382 18.81948 0.2559529 17.30258 31.55383 63.26406 26.71612 0.3498797 28.1867 28.52769 29.55346 31.77263 23.53764 29.45784 35.60492 0.1991669 27.56036 30.93589 33.49262 38.49955 28.39223 0.3571919 40.72102 23.96895 0.3158495 28.05822 52.02787 40.16634 1.409185 24.56673 27.67438 69.43466 56.46891 0.2733641 0.4474137 38.34165 46.74396 28.00428 24.07582 30.23897 21.60803 42.6652 48.23356 57.31719 23.69548 100 34.13006 28.00856 27.8037 20.78865 24.84853 41.02183 25.93497 63.06512 78.71325 29.86354 41.78456 38.26094 26.2031 49.29586 18.43565 0.3599561 30.52099 41.85275 32.85358 0.214915 0.3623209 45.21627 60.24188 9.640729 24.13874 22.57425 37.14395 19.47929 0.2265803 38.10052 35.72749 27.60297 30.23959 57.88762 0.2172712 17.30378 52.4748 37.0768 27.03734 0.2141923 0.2196263 48.64415 26.76168 21.26536 33.29376 24.44866 33.77511 25.80828 30.45614 24.81602 79.50479 38.22952 24.87076 24.648 32.12085 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 64.5041 68.06516 35.54244 55.84538 51.47374 41.34976 57.66812 85.10229 70.56486 77.17667 47.89985 52.08522 50.60376 65.84599 47.23161 58.67339 45.43287 30.55411 58.64087 39.9072 40.67079 56.30871 39.12563 66.46413 42.59629 89.55917 44.67459 94.73228 74.29896 66.3203 56.04193 29.08584 73.34795 57.72035 55.9072 64.44707 28.48947 83.52512 88.57351 32.22046 66.25685 42.29591 62.51083 66.25967 39.46333 63.0204 94.74298 39.46894 46.17038 41.35586 55.96871 33.94358 43.54433 43.35085 71.85207 79.68678 40.42099 81.08333 47.76471 94.80006 57.45389 36.34084 29.99401 69.1289 33.13912 41.54936 38.33671 45.91249 31.4136 39.32914 66.76505 59.77697 40.24961 79.50554 45.84871 43.42356 68.53349 33.30367 5.233509 39.38408 60.353 46.65345 46.92064 52.96404 75.60957 54.32441 86.36755 76.50566 49.6834 37.30991 42.87452 26.03944 31.14032 100 51.58923 35.91906 70.32642 61.69762 99.90813 84.90595 59.78923 57.38539 72.88284 82.68922 56.43386 68.10672 69.13582 59.15633 38.17466 84.9312 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 22.2937 18.39558 29.49059 24.69205 22.18111 79.15162 20.90364 7.4938 16.6833 44.65886 68.76457 26.02103 30.12424 57.52493 28.90827 53.85768 23.50172 34.5387 38.22184 25.38059 38.1352 13.15821 67.91611 36.35757 46.88932 19.84542 38.64223 61.43699 83.44955 18.94571 34.41235 85.42319 95.40779 50.98598 53.36717 19.72353 36.64835 85.1179 40.4719 82.0176 75.74793 96.27962 18.06188 100 38.71484 29.98032 21.94734 10.38841 37.73607 70.30161 25.19382 68.65033 79.93291 33.90726 75.31606 50.6476 21.85916 77.47879 21.65396 37.98428 43.09906 51.41727 56.36028 66.19288 7.868423 16.83091 39.28311 70.10967 20.18175 42.73054 72.08906 18.56277 38.46877 92.69103 18.52899 73.80614 50.15891 24.6331 69.03793 16.39615 14.67561 46.64698 27.75348 59.94026 35.53243 35.2781 33.48915 93.6236 59.48067 31.54202 56.46178 25.52645 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 71.61728 56.69542 15.37602 22.46546 52.58915 15.30179 46.46773 52.00231 59.34507 46.32122 39.98076 36.07807 57.72577 37.0005 94.5984 40.04139 13.54257 32.76899 61.9885 61.217 40.36737 40.6095 34.3007 37.26369 34.84591 51.97669 45.12275 54.28928 35.86514 44.62339 26.20019 40.39978 54.46727 23.77905 52.55746 37.90239 52.0135 38.11405 45.07184 41.8083 66.90228 40.99135 22.8617 26.65982 56.53038 50.49853 75.43069 30.3704 59.56417 45.0308 57.89583 58.332 53.32345 37.01367 45.33349 67.54259 39.48009 100 57.34256 50.67637 53.1934 49.41014 61.16302 50.89295 45.32254 47.52787 44.65564 43.28936 49.56975 40.04402 54.41117 46.73933 58.31563 42.73184 16.93732 15.58676 62.12315 64.5237 6.331365 42.22308 37.5791 51.10225 58.83072 32.28728 49.39878 37.70768 61.28756 66.68723 43.46394 21.80673 56.79227 44.85137 55.66694 71.68622 55.58826 14.42361 65.73347 48.87195 67.17127 66.62189 60.68634 50.03511 62.83102 42.05582 35.84901 63.5485 46.45797 51.35632 8.28432 44.53751 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 4.517881 5.8915 7.453121 9.548367 8.466234 6.98279 7.367265 6.471199 5.81621 14.21015 10.84791 9.501663 5.492597 100 11.44617 1.151105 17.01456 7.682171 9.107434 5.580111 9.191883 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 75.4475 21.37174 13.31204 7.423577 42.34819 11.10402 40.56866 22.03511 13.62078 54.22322 25.1385 18.91803 61.90966 27.27241 65.70921 23.16671 15.33737 38.30408 19.40817 57.91308 24.83452 19.49111 25.03108 11.77938 18.7159 30.32777 44.90913 16.13127 13.59163 34.58456 7.491963 26.07929 54.85923 8.06339 46.87642 11.77606 22.75269 9.23595 23.6073 27.30504 15.21091 17.45249 5.330639 9.245977 33.42416 11.93964 22.1095 27.49015 16.01044 54.31137 16.38117 26.07365 24.6697 38.9207 8.638924 14.33242 56.80293 100 45.73581 20.60981 29.02865 27.55954 18.711 10.86421 27.33838 22.10697 38.87667 40.6122 27.74602 44.33769 33.94622 38.04568 68.73532 16.94065 12.91351 22.25792 38.97596 26.4651 1.294045 28.00386 18.83609 19.7143 52.46728 22.83997 15.97612 24.88801 31.61129 24.72623 17.55429 16.85205 74.08012 21.88861 41.27287 25.85818 47.51492 13.06743 17.91646 11.90103 32.59921 59.60514 42.30033 40.07347 43.25948 35.88767 20.56774 16.23215 12.34876 40.85126 15.46377 21.94125 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 62.90511 67.34519 2.726896 4.766133 27.30774 2.219933 30.75786 72.48808 58.28 45.31728 37.65006 4.321955 38.95602 40.37716 43.86309 30.83521 3.60177 29.97792 73.16056 46.10672 41.36758 29.06771 29.69075 73.68377 3.657841 32.86357 42.54296 77.03443 68.39308 45.16301 4.001236 50.70943 45.28637 6.140436 38.39779 60.43978 58.23361 5.912102 37.36332 38.22044 64.76446 49.15228 1.276229 7.944768 59.50576 69.28963 75.269 30.78894 100 25.50592 81.96076 62.15445 52.5417 32.54991 66.79382 82.79202 18.3144 29.87123 31.78779 74.88811 12.21213 51.37488 66.2497 62.69621 47.80336 55.86746 43.73989 38.59197 45.47773 41.93728 5.863077 35.14961 8.119597 99.43696 2.347341 7.907785 55.75912 68.39384 6.609432 35.18095 83.5182 46.84865 38.53653 3.646941 77.73804 46.50409 36.77335 73.79102 37.50218 5.94208 40.36969 49.16756 54.84083 65.93275 15.70737 4.530358 72.42398 54.67971 31.88684 34.74555 42.69339 36.08531 33.94095 6.294097 36.03511 60.18058 80.10045 37.1695 42.86825 68.31818 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 17.8509 62.90924 0.4158152 0.427049 4.24281 0.3938598 29.93832 63.87477 14.99145 18.03497 17.08253 0.4015359 13.01872 8.053507 11.02899 20.9549 0.5410429 8.643709 30.38932 13.90536 18.27839 16.34698 24.83402 48.13763 0.243382 2.855099 3.391331 46.1571 21.01175 9.620531 0.4315606 13.60641 16.11628 0.39597 8.168228 11.68849 7.198061 0.6921034 23.39636 17.80689 21.87971 6.400741 0.3753878 0.3611193 9.277225 24.19188 56.08206 23.47983 62.02682 3.611181 33.01207 7.853205 6.628912 5.348855 17.15981 47.28225 1.549728 4.23631 21.22206 57.23007 0.7603301 19.78974 5.100589 27.11553 11.72643 19.3649 5.283198 11.49129 17.62531 5.924239 0.4370629 8.659923 0.6970634 36.01137 0.5416761 0.6912838 7.848352 5.114474 2.810725 15.1695 100 12.61421 14.12321 0.2188036 23.06928 15.37172 25.78534 68.03349 1.408964 0.3429679 22.12909 5.081026 6.151211 61.8174 0.4407817 0.2824068 29.68959 43.31414 17.69945 8.841161 12.70624 1.858071 3.199836 0.5591166 14.9491 11.11649 26.56173 32.74011 7.898063 24.72712 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 41.35026 43.25101 9.9332 14.81979 29.82627 8.996413 35.52701 56.87572 65.16962 37.04262 51.81145 14.37093 25.25972 47.88612 94.42854 30.21439 12.14534 43.22163 50.35387 47.3661 34.05797 28.68166 25.05012 87.82679 13.38012 42.3213 53.09074 89.10984 58.96507 40.02647 14.6602 42.52204 34.33911 17.01336 35.89776 82.50739 38.18357 29.21324 42.70232 42.05686 73.11714 41.96092 19.20978 30.38331 47.82605 77.671 82.87537 24.0966 43.86047 29.88905 52.21589 46.65829 47.27939 43.34025 98.42529 81.27633 46.14244 96.03236 45.3987 68.80833 37.04784 39.29362 47.32411 100 35.39361 36.49518 44.9183 47.86478 31.92219 43.27936 17.44615 32.193 55.03096 75.01628 10.60656 14.78017 48.60325 54.34149 6.473603 40.21115 40.66766 35.29016 31.03475 15.28446 76.14779 32.68266 50.27116 59.6248 40.59067 12.76658 24.94435 49.04943 62.1908 75.80483 18.86763 11.86356 90.39656 78.50135 39.82308 39.73578 32.70586 43.56053 38.11797 42.74358 28.84643 82.23454 86.994 40.6235 59.41679 88.69109 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 59.25482 48.00692 3.024279 3.897097 30.49374 37.44067 47.81446 60.66821 29.54763 33.42679 3.38467 35.03902 53.95797 88.5528 25.2847 2.423548 29.42093 30.75776 41.2108 40.86803 34.67613 29.09216 62.2206 1.623165 17.51029 36.44996 79.96204 75.98429 60.35852 3.832414 45.36784 32.01902 2.821714 57.40805 90.22799 38.2441 33.32596 51.24104 47.2196 35.92439 2.376369 3.288786 46.18102 100 48.21769 31.16774 54.44038 50.97244 60.33316 32.4573 36.66669 29.75625 89.93679 46.85353 12.44468 37.14604 39.06977 19.89403 48.71251 38.23086 36.88829 96.79714 36.89722 45.0303 41.85979 41.56832 31.81859 25.51254 31.36078 26.07923 73.04211 2.433451 43.59857 34.21891 7.352173 30.60897 56.82805 32.3465 41.08948 1.988245 99.49444 44.28248 38.56986 50.7732 36.97068 4.74847 34.33279 29.65215 40.13657 50.24188 4.214692 3.916713 45.31726 66.96632 29.54259 23.85483 40.29696 74.05328 25.59303 18.04475 23.66976 71.03307 84.31036 49.88974 26.39451 22.80082 d2034526-73eb-4446-b917-f6fd61ea63e3 Boric-acid M001531 101 95.22248 13.89044 7.536817 14.4435 23.06446 7.58597 19.77935 16.96067 16.46221 20.16066 13.24148 7.971045 31.54525 14.87362 100 19.47229 8.301256 53.47576 16.52884 47.21556 16.61333 18.69751 24.78675 1.298866 7.425292 46.46583 47.93335 6.745608 10.47854 31.5058 14.00885 25.6305 23.77811 14.51248 24.45255 7.113379 46.52309 32.74995 27.35912 32.31542 10.30212 12.4674 14.07595 20.65451 44.79681 7.556256 22.62207 25.33986 1.319612 26.84396 9.547944 26.38664 20.29241 13.14154 9.766891 20.06455 36.59529 67.27056 22.27888 23.53735 21.98239 28.97745 33.25186 1.316562 22.479 19.56713 12.41052 21.74206 17.53542 15.30476 10.74235 22.82434 41.79524 18.3144 8.099861 9.549968 33.21545 31.72245 1.804294 17.58603 16.47222 18.458 20.63715 12.78642 13.04518 18.38095 20.82184 27.77416 24.60328 5.41216 19.07552 13.47351 19.59802 20.3158 16.05396 6.657311 16.76491 7.00616 17.47837 26.59808 19.74043 23.55909 24.56673 19.96001 18.36302 19.73017 6.699334 13.80831 0.4986323 22.88519 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 17.13365 12.19601 40.578 62.56066 25.47214 82.82273 11.99359 17.86977 31.42591 13.60309 19.70507 68.43146 43.55975 12.59407 33.86539 27.02744 12.60642 100 63.73652 9.545173 13.61884 53.74256 11.67518 16.51205 8.021156 11.80746 25.46658 40.86852 27.77157 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 51.46815 46.44153 45.75057 39.09662 46.97735 20.95712 49.62862 79.55104 22.42869 28.42906 36.30264 53.21347 42.20253 28.17319 29.02026 48.87287 44.83703 25.3478 31.94059 40.77006 30.14131 45.08931 25.66419 23.51944 64.2242 43.89374 24.82427 25.5574 41.00362 99.60828 56.79381 19.32482 33.57403 36.28449 24.35909 56.61175 43.17148 50.97686 25.07285 29.21048 45.72687 25.29101 32.42941 24.40595 72.47758 43.68667 70.60036 86.34834 48.69785 43.44266 66.96445 31.40195 20.50039 52.39668 34.0531 34.03944 46.09711 25.3083 62.03922 64.26003 36.58005 36.91057 30.76257 26.46508 2.156088 59.40921 44.63227 36.16788 23.30836 38.25476 57.77023 100 41.06176 26.59911 39.49459 29.82346 32.88488 72.01458 25.07509 26.67073 70.05299 44.03847 29.95425 34.75116 30.13337 36.53385 49.01983 23.61654 40.92556 89.9821 71.73433 51.03271 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 31.43071 43.52217 48.97937 29.05929 97.72054 58.76836 38.53595 44.53041 37.16526 66.43233 73.21471 20.35848 73.42257 25.74734 19.17274 35.31087 26.71709 21.57211 54.30112 39.16518 44.07395 85.5574 62.44734 88.44299 49.59142 31.05317 72.77022 72.06653 38.53838 65.54543 74.00853 46.59753 56.32003 31.84178 79.73268 40.78799 14.35733 63.52627 84.64779 38.21385 15.85497 50.12614 32.84649 72.86378 57.53164 48.37989 54.02482 77.1488 28.33251 35.20003 52.07633 29.04792 31.01489 38.12839 18.57218 46.81604 47.77776 48.95406 89.84989 57.13566 31.08706 6.44167 5.998079 96.28815 26.36128 34.08315 85.09689 62.06903 19.29969 58.17898 48.02143 18.1902 22.9208 20.40661 39.20112 41.52532 70.075 15.07021 36.7158 100 35.93118 60.06363 26.20954 52.67596 88.04524 20.41564 34.66037 43.01888