Mol:FLIE1CNS0002
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 22 25 0 0 0 0 0 0 0 0999 V2000 -2.3616 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3616 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8053 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8053 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6927 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1364 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1364 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6927 1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 -0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0145 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6093 -0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6093 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0145 0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6869 -0.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9179 1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2035 -1.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 1.1573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2035 0.2159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9179 -0.1966 0.0000 C 0 0 0 0 0 0 0 0 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 2 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 8 11 1 0 0 0 0 11 12 1 0 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 11 2 0 0 0 0 7 17 1 0 0 0 0 1 2 1 0 0 0 0 18 1 1 0 0 0 0 12 17 1 0 0 0 0 14 19 1 0 0 0 0 9 20 2 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 21 22 M SBL 1 1 24 M SMT 1 OCH3 M SBV 1 24 -4.9189 5.1599 S SKP 8 ID FLIE1CNS0002 KNApSAcK_ID C00009763 NAME 8-Methoxycoumestrol;3'-Methoxycoumestrol;7,12-Dihydroxy-11-methoxycoumestan CAS_RN 13360-66-2 FORMULA C16H10O6 EXACTMASS 298.047738052 AVERAGEMASS 298.24699999999996 SMILES COc(c(O)4)cc(c(c4)3)c(C(=O)1)c(o3)c(c2)c(cc(O)c2)O1 M END
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