Mol:FLIABANS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 21 23 0 0 0 0 0 0 0 0999 V2000 -2.0044 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0044 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4481 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8918 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8918 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4481 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3355 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3355 1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7769 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7769 -0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3717 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 -0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3717 0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3355 -0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5607 1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5607 -1.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8845 -0.2879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1700 -0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 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 11 1 0 0 0 0 7 17 2 0 0 0 0 1 18 1 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 20 21 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 20 21 M SBL 1 1 22 M SMT 1 OCH3 M SBV 1 22 -6.3554 3.0888 S SKP 8 ID FLIABANS0001 KNApSAcK_ID C00009452 NAME 5-O-Methylgenistein CAS_RN 4569-98-6 FORMULA C16H12O5 EXACTMASS 284.068473494 AVERAGEMASS 284.26348 SMILES COc(c3)c(c2cc(O)3)C(=O)C(=CO2)c(c1)ccc(O)c1 M END