Mol:FL63ACNS0009
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 33 36 0 0 0 0 0 0 0 0999 V2000 -2.4524 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4524 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9139 -0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3753 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3753 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9139 1.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8368 -0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2983 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2983 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8368 1.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9906 1.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2127 -0.0444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1813 1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2707 1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2707 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 2.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1813 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8689 1.9726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9139 -0.6818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2127 -0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1984 -1.1593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6968 -1.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6968 -1.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2233 -2.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7498 -1.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7498 -1.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2233 -0.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2762 -2.1133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2233 -2.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 2.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2762 -0.8976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9906 -1.3101 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 19 16 1 0 0 0 0 3 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 23 1 0 0 0 0 26 29 1 0 0 0 0 25 30 1 0 0 0 0 17 31 1 0 0 0 0 27 32 1 0 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 SBV 1 35 -5.3663 5.3838 S SKP 8 ID FL63ACNS0009 KNApSAcK_ID C00008869 NAME Epicatechin 3-O-(3-O-methylgallate) CAS_RN 83104-86-3 FORMULA C23H20O10 EXACTMASS 456.10564686 AVERAGEMASS 456.3989 SMILES c(c1)(O)cc(O2)c(CC(OC(c(c4)cc(OC)c(c(O)4)O)=O)C2c(c3)ccc(c3O)O)c(O)1 M END
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