Mol:FL63AGNS0018
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 33 36 0 0 1 0 0 0 0 0999 V2000 0.0051 1.0351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0017 0.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 1.4540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7159 -0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 -0.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 1.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 0.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1407 1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1407 -0.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4231 -1.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0052 -1.4404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8514 1.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8514 0.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1374 -1.0180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4196 -2.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1407 -1.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5690 1.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1338 -2.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8514 -1.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8479 -2.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1303 -3.5072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5690 -1.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5621 -2.6866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 1.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4334 1.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 2.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4402 2.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1545 2.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8583 1.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 3.5072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8652 2.6729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 10 1 0 8 11 1 0 8 12 2 0 9 13 2 0 10 14 2 0 10 15 1 0 11 16 2 0 11 17 1 0 13 18 1 0 16 19 1 0 17 20 2 0 19 21 2 0 19 22 1 0 20 23 1 0 21 24 1 0 6 7 2 0 13 14 1 0 20 21 1 0 1 25 1 1 1 2 1 0 1 3 1 0 2 4 1 0 2 5 1 6 3 6 1 0 4 7 1 0 5 8 1 0 6 9 1 0 25 26 2 0 25 27 1 0 26 28 1 0 27 29 2 0 28 30 2 0 28 31 1 0 29 32 1 0 30 33 1 0 29 30 1 0 S SKP 7 ID FL63AGNS0018 NAME (-)-Gallocatechin 3-gallate CAS_RN 4233-96-9 FORMULA C22H18O11 EXACTMASS 458.084911418 AVERAGEMASS SMILES AVERAGEMASS 458.37172000000004 SMILES Oc(c4)cc(O1)c(c(O)4)CC(OC(=O)c(c3)cc(O)c(O)c(O)3)C1c(c2)cc(O)c(O)c(O)2 M END