Mol:FL4DCCNS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 23 25 0 0 0 0 0 0 0 0999 V2000 -1.9244 -0.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4035 -1.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8827 -0.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8827 -0.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4035 0.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9244 -0.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3618 -1.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1591 -0.7709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1591 -0.1695 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3618 0.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6795 0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3618 -1.5956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 -0.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7482 0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7482 0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 1.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6795 0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5905 -1.2023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4035 -1.6725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 1.6725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2817 1.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2817 0.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7817 1.3153 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 2 19 1 0 0 0 0 16 20 1 0 0 0 0 15 21 1 0 0 0 0 6 22 1 0 0 0 0 22 23 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 22 23 M SBL 1 1 24 M SMT 1 OCH3 M SVB 1 24 -2.2817 0.4493 S SKP 8 ID FL4DCCNS0001 KNApSAcK_ID C00008577 NAME Padmatin CAS_RN 80453-44-7 FORMULA C16H14O7 EXACTMASS 318.073952802 AVERAGEMASS 318.27816 SMILES COc(c3)cc(O1)c(c(O)3)C(=O)[C@H](O)[C@H]1c(c2)cc(O)c(O)c2 M END