Mol:FLIE2CNS0002
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 24 28 0 0 0 0 0 0 0 0999 V2000 -2.1566 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1566 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6003 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6003 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0686 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0686 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6247 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6247 -0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2194 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8142 -0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8142 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2194 0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4819 -0.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7129 1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6247 1.1573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4674 -1.0262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8711 -0.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4674 0.0850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8711 0.2853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1566 -0.1272 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 9 19 2 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 15 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 23 24 M SBL 1 1 27 M SMT 1 ^OCH3 M SBV 1 27 -6.2289 5.1145 S SKP 8 ID FLIE2CNS0002 KNApSAcK_ID C00009770 NAME Tephrosol;3-Hydroxy-2-methoxy-8,9-methylenedioxycoumestan CAS_RN 75656-29-0 FORMULA C17H10O7 EXACTMASS 326.042652674 AVERAGEMASS 326.2571 SMILES COc(c(O)5)cc(c(c5)4)c(o1)c(C(=O)O4)c(c2)c(cc(O3)c(OC3)2)1 M END
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