Mol:FL63ACNS0013
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -3.2401 0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2401 -0.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7016 -0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1631 -0.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1631 0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7016 0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6246 -0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 -0.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6246 0.5588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7784 0.5586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5751 -0.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6065 0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0618 0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4829 0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4829 1.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0618 1.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6065 1.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0811 1.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7016 -1.3064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0271 0.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2767 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8622 -0.8473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9591 -0.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2623 -0.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8688 -0.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1720 -0.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8688 0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2623 0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1720 0.6325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7784 -0.4178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1720 -1.4682 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 8 12 1 1 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 15 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 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 28 30 1 0 0 0 0 27 31 1 0 0 0 0 26 32 1 0 0 0 0 S SKP 8 ID FL63ACNS0013 KNApSAcK_ID C00008873 NAME Catechin 3'-O-gallate CAS_RN 110801-35-9 FORMULA C22H18O10 EXACTMASS 442.089996796 AVERAGEMASS 442.37232000000006 SMILES c(c4)c(cc(c(O)4)OC(=O)c(c3)cc(O)c(O)c(O)3)C(C(O)2)Oc(c1C2)cc(cc1O)O M END
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