Mol:FL63AGNS0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 33 36 0 0 0 0 0 0 0 0999 V2000 -2.1972 0.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1972 0.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6587 -0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1202 0.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1202 0.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6587 1.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5817 -0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0431 0.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0431 0.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5817 1.1328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7355 1.1327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 -0.0949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 1.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9811 0.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5258 1.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5258 1.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9811 2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 1.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6587 -0.7323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0700 2.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9811 2.6706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0700 0.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 -0.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0145 -0.9633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9775 -0.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9775 -1.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5636 -1.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 -1.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 -0.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5636 -0.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7355 -0.6408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5636 -2.6706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7355 -1.9940 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 3 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 15 22 1 0 0 0 0 12 23 1 0 0 0 0 23 24 2 0 0 0 0 23 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 29 1 0 0 0 0 29 30 2 0 0 0 0 30 25 1 0 0 0 0 29 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 S SKP 8 ID FL63AGNS0004 KNApSAcK_ID C00008882 NAME Gallocatechin 3-O-gallate CAS_RN 5127-64-0 FORMULA C22H18O11 EXACTMASS 458.084911418 AVERAGEMASS 458.37172000000004 SMILES Oc(c(O)1)cc(C(=O)OC(C2)C(c(c4)cc(O)c(O)c(O)4)Oc(c3)c2c(O)cc(O)3)cc(O)1 M END