Mol:FL63ACNS0011
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -0.9681 0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9681 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4296 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4296 0.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6474 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6474 0.9447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5064 0.9445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6969 -0.2831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6655 0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7549 0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7549 1.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6655 1.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3531 1.7340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4296 -0.9205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 2.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9842 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6081 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8989 -0.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4806 -0.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7715 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4806 -1.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8989 -1.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7714 -0.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3531 -1.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7714 -2.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 -2.0054 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 17 21 1 0 0 0 0 20 22 1 0 0 0 0 22 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 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 22 32 2 0 0 0 0 S SKP 8 ID FL63ACNS0011 KNApSAcK_ID C00008871 NAME Catechin 5-O-gallate CAS_RN 128232-62-2 FORMULA C22H18O10 EXACTMASS 442.089996796 AVERAGEMASS 442.37232000000006 SMILES Oc(c(O)1)cc(C(=O)Oc(c42)cc(cc2OC(C(C4)O)c(c3)ccc(c3O)O)O)cc(O)1 M END