Mol:FL63ACNS0012
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -0.5207 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5207 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 -1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5564 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5564 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 0.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0949 -1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6334 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6334 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0949 0.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0589 0.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1444 -1.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2024 0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2024 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8006 0.9530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 -1.7015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 1.7015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6774 -0.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6774 -0.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2954 0.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2954 0.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7973 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2993 0.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2993 0.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7973 -0.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7973 1.6115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8006 1.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8006 -0.1262 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 11 22 1 0 0 0 0 22 23 2 0 0 0 0 22 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 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 S SKP 8 ID FL63ACNS0012 KNApSAcK_ID C00008872 NAME Catechin 7-O-gallate CAS_RN 89702-01-2 FORMULA C22H18O10 EXACTMASS 442.089996796 AVERAGEMASS 442.37232000000006 SMILES C(C3O)c(c(OC3c(c4)ccc(c4O)O)1)c(O)cc(OC(=O)c(c2)cc(O)c(O)c(O)2)c1 M END