Mol:FL63BDNS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 23 25 0 0 0 0 0 0 0 0999 V2000 -1.8645 -0.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8645 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 -1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 -0.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 0.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2489 -1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2896 -0.7665 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2896 -0.1447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2489 0.1663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4027 0.1661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8006 -1.0615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7691 0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3138 -0.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8586 0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8586 0.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3138 1.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7691 0.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8586 0.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7713 -1.2328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0569 -1.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5859 1.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0169 2.5476 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 4 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 5 1 0 0 0 0 1 11 1 0 0 0 0 8 12 1 6 0 0 0 9 13 1 6 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 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 16 19 1 0 0 0 0 3 20 1 0 0 0 0 20 21 1 0 0 0 0 17 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 1.5859 1.6453 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 -1.7713 -1.2328 S SKP 8 ID FL63BDNS0001 KNApSAcK_ID C00008811 NAME Epicatechin 5,3'-dimethyl ether CAS_RN 97914-18-6 FORMULA C17H18O6 EXACTMASS 318.110338308 AVERAGEMASS 318.32122 SMILES COc(c(O)3)cc(cc3)[C@@H](O1)[C@H](O)Cc(c(OC)2)c(cc(O)c2)1 M END