Mol:FL63ACNS0022
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 30 33 0 0 0 0 0 0 0 0999 V2000 -2.2456 0.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2456 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 -0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1685 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1685 0.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 1.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 -0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0915 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0915 0.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 1.0335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7838 1.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3881 0.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9328 0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4775 0.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4775 1.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9328 1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3881 1.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9328 2.5713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 -0.4491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0217 1.9426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0923 -1.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 -1.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 -2.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5925 -2.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1884 -2.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1884 -1.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5925 -1.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7838 -2.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 -0.6554 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 16 18 1 0 0 0 0 8 19 1 6 0 0 0 15 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 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 26 29 1 0 0 0 0 3 30 1 0 0 0 0 S SKP 8 ID FL63ACNS0022 KNApSAcK_ID C00008896 NAME Epicatechin 3-O-p-hydroxybenzoate CAS_RN 108907-45-5 FORMULA C22H18O8 EXACTMASS 410.100167552 AVERAGEMASS 410.37352000000004 SMILES C(C2)(OC(=O)c(c4)ccc(c4)O)C(Oc(c3)c2c(O)cc(O)3)c(c1)ccc(c1O)O M END