Mol:FL1CAANP0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 33 36 0 0 0 0 0 0 0 0999 V2000 1.7689 -0.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7689 -0.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3252 -1.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8815 -0.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8815 -0.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3252 0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5120 -0.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0683 -1.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0441 -1.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6051 -0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0441 -1.7248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6051 -0.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 0.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 -0.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 -0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 -1.7075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4378 0.2006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2630 0.2068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8156 -0.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8156 -0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2630 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3682 0.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4378 -0.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 0.8448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0527 0.2068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0527 0.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6052 1.1638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5999 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8133 1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6351 1.3222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3481 1.7248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0685 2.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 2 8 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 10 1 0 0 0 0 16 17 1 0 0 0 0 18 5 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 15 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 13 25 1 0 0 0 0 12 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 25 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 25 31 1 6 0 0 0 28 32 1 1 0 0 0 32 33 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 32 33 M SBL 1 1 35 M SMT 1 OCH3 M SVB 1 35 -0.3481 1.7248 S SKP 8 ID FL1CAANP0003 KNApSAcK_ID C00007104 NAME Derrichalcone CAS_RN 138079-39-3 FORMULA C26H28O7 EXACTMASS 452.18350325 AVERAGEMASS 452.49631999999997 SMILES O(C1(C)C)c(c3C(C=Cc(c4)ccc(O)c4)=O)c(c(O2)c(c3O)C=CC(C)(C)2)[C@@H]([C@H]1OC)O M END