Mol:FLIAEANS0009
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 24 26 0 0 0 0 0 0 0 0999 V2000 -3.0709 0.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9963 0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1624 1.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7830 1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2372 0.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 1.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8745 2.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4950 2.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9492 1.8636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4205 2.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7571 2.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2714 2.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4492 3.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1126 3.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5982 3.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0880 1.3649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3759 0.2902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8353 -0.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 -0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2579 4.2841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 4.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7611 -0.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7270 -0.2754 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 3 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 1 23 1 0 0 0 0 23 24 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 23 24 M SBL 3 1 25 M SMT 3 OCH3 M SVB 3 25 -2.4612 1.4439 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 21 22 M SBL 2 1 23 M SMT 2 OCH3 M SVB 2 23 2.1039 -1.0314 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 19 20 M SBL 1 1 21 M SMT 1 OCH3 M SVB 1 21 -2.8184 0.2742 S SKP 8 ID FLIAEANS0009 KNApSAcK_ID C00009469 NAME 7,4'-Di-O-methyltectorigenin;5-Hydroxy-6,7,4'-trimethoxyisoflavone CAS_RN 13186-08-8 FORMULA C18H16O6 EXACTMASS 328.094688244 AVERAGEMASS 328.31604 SMILES c(C(C3=O)=COc(c23)cc(c(c2O)OC)OC)(c1)ccc(OC)c1 M END