Mol:FL63AGNS0015
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 31 34 0 0 0 0 0 0 0 0999 V2000 -2.2633 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2633 0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7248 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7248 1.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6478 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1092 0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1092 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6478 1.0436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8016 1.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3703 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 0.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4597 1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4597 1.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 1.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3703 1.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 2.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 -0.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 1.9527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3902 -1.5502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7248 -0.8215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0152 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0152 -2.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6107 -2.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2062 -2.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2062 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6107 -1.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8016 -2.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 0.6954 0.0000 O 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 9 12 1 6 0 0 0 12 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 12 1 0 0 0 0 16 18 1 0 0 0 0 8 19 1 6 0 0 0 15 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 3 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 24 1 0 0 0 0 27 30 1 0 0 0 0 14 31 1 0 0 0 0 S SKP 8 ID FL63AGNS0015 KNApSAcK_ID C00008902 NAME Epigallocatechin 3-O-(4-hydroxybenzoate) CAS_RN 159390-94-0 FORMULA C22H18O9 EXACTMASS 426.095082174 AVERAGEMASS 426.37292 SMILES c(c1)(O)cc(O3)c(CC(C(c(c4)cc(O)c(O)c(O)4)3)OC(=O)c(c2)ccc(c2)O)c(O)1 M END
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