Mol:FL63AGNS0010
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 44 48 0 0 0 0 0 0 0 0999 V2000 -2.2069 0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2069 -0.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6683 -0.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1298 -0.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1298 0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6683 0.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5913 -0.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0528 -0.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0528 0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5913 0.5589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7451 0.5588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4268 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9715 0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5162 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5162 1.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9715 1.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4268 1.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6683 -1.3062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9715 2.0967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3692 -0.9237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3713 -1.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 -2.0751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1089 -2.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6543 -3.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1997 -2.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1997 -2.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6543 -1.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1089 -2.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7451 -1.7528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7451 -3.0123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6543 -3.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0604 1.4681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0604 0.2107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4717 2.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8057 3.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2887 2.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5906 3.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 3.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 2.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 2.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5906 2.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 3.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 2.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 1.5510 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 9 12 1 6 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 3 18 1 0 0 0 0 16 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 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 26 29 1 0 0 0 0 25 30 1 0 0 0 0 28 21 1 0 0 0 0 24 31 1 0 0 0 0 8 20 1 6 0 0 0 15 32 1 0 0 0 0 14 33 1 0 0 0 0 19 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 36 1 0 0 0 0 38 42 1 0 0 0 0 39 43 1 0 0 0 0 40 44 1 0 0 0 0 S SKP 8 ID FL63AGNS0010 KNApSAcK_ID C00008888 NAME Epigallocatechin 3,3',-di-O-gallate CAS_RN 89013-66-1 FORMULA C29H22O15 EXACTMASS 610.095870034 AVERAGEMASS 610.4759799999999 SMILES c(c(O)1)c(O2)c(CC(OC(c(c5)cc(c(c5O)O)O)=O)C2c(c3)cc(OC(c(c4)cc(c(c4O)O)O)=O)c(O)c3O)c(O)c1 M END
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