Mol:FLICQUNS0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 23 25 0 0 0 0 0 0 0 0999 V2000 -2.1831 1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1831 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6268 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6268 1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5142 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 0.4859 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0421 1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5142 1.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 -0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 -0.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7878 -0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7878 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -0.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7392 1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 0.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 -1.0220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5199 -1.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 -1.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4901 -1.4494 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 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 8 11 1 0 0 0 0 11 12 1 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 1 0 0 0 0 16 11 2 0 0 0 0 1 2 1 0 0 0 0 12 17 2 0 0 0 0 1 18 1 0 0 0 0 15 19 2 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 13 22 1 0 0 0 0 22 23 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 22 23 M SBL 2 1 24 M SMT 2 OCH3 M SVB 2 24 0.7756 -1.0369 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 SVB 1 22 2.0247 -0.7282 S SKP 8 ID FLICQUNS0003 KNApSAcK_ID C00009742 NAME Pendulone;7-Hydroxy-3',4'-dimethoxyisoflavanquinone CAS_RN 69359-09-7 FORMULA C17H16O6 EXACTMASS 316.094688244 AVERAGEMASS 316.30534 SMILES COc(c(=O)3)c(OC)c(=O)c(c3)C(C1)Cc(c2)c(cc(O)c2)O1 M END