Mol:FL63ACNS0016
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 43 47 0 0 0 0 0 0 0 0999 V2000 -1.1719 0.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1719 -0.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6334 -0.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0949 -0.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0949 0.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6334 0.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4437 -0.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9822 -0.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9822 0.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4437 0.6400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7101 0.6398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4932 -0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4617 0.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0064 0.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5512 0.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5512 1.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0064 1.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4617 1.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1494 1.5943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6334 -1.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0064 2.1778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0043 -1.9204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0043 -1.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6867 -1.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9899 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5964 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8996 -1.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5964 -0.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9899 -0.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8996 -0.1938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5060 -1.2441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8996 -2.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2484 0.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7854 0.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2484 -0.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7854 1.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3593 1.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9332 1.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9332 0.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3593 0.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3593 2.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5060 1.6325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5060 0.3084 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 23 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 23 22 2 0 0 0 0 23 12 1 0 0 0 0 11 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 34 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 34 1 0 0 0 0 37 41 1 0 0 0 0 38 42 1 0 0 0 0 39 43 1 0 0 0 0 S SKP 8 ID FL63ACNS0016 KNApSAcK_ID C00008876 NAME Catechin 3,7,-di-O-galate CAS_RN 128397-04-6 FORMULA C29H22O14 EXACTMASS 594.100955412 AVERAGEMASS 594.47658 SMILES c(c1)(c(c(cc1C(OC(C(c(c5)ccc(O)c5O)2)Cc(c4O)c(cc(c4)OC(=O)c(c3)cc(c(O)c3O)O)O2)=O)O)O)O M END
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