Mol:FL4DDANS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 23 25 0 0 0 0 0 0 0 0999 V2000 -1.9244 -0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4035 -0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8827 -0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8827 0.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4035 0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9244 0.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3618 -0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1591 -0.4820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1591 0.1195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3618 0.4202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6795 0.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3618 -1.3066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7482 0.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7482 1.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 1.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6795 1.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5905 -0.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2817 1.3449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2817 0.7382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7818 1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8578 -0.9329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1434 -1.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 4 1 0 0 0 0 9 11 1 6 0 0 0 7 12 2 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 11 1 0 0 0 0 8 18 1 1 0 0 0 15 19 1 0 0 0 0 6 20 1 0 0 0 0 20 21 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 22 23 M SBL 2 1 24 M SMT 2 OCH3 M SVB 2 24 -1.8578 -0.9329 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 20 21 M SBL 1 1 22 M SMT 1 OCH3 M SVB 1 22 -2.2817 0.7382 S SKP 8 ID FL4DDANS0002 KNApSAcK_ID C00008558 NAME Aromadendrin 5,7-dimethyl ether CAS_RN 37971-70-3 FORMULA C17H16O6 EXACTMASS 316.094688244 AVERAGEMASS 316.30534 SMILES COc(c3)cc(O1)c(c(OC)3)C(=O)[C@H](O)[C@H]1c(c2)ccc(O)c2 M END