Mol:FLIAG8NS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 27 29 0 0 0 0 0 0 0 0999 V2000 -1.1231 0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6794 -0.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6793 -0.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1231 -1.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5668 -0.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5668 -0.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 -1.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5668 -2.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 -1.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 -1.2624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5668 -2.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1615 -3.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1615 -3.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5667 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 -3.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 -3.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6792 -2.2259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2355 -1.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5280 -4.7643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8378 0.4038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9809 -0.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6823 -3.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6809 -3.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0685 -0.2531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 -0.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7658 0.6411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2657 1.5070 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 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 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 1 2 1 0 0 0 0 7 17 2 0 0 0 0 3 18 1 0 0 0 0 15 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 1 0 0 0 0 6 24 1 0 0 0 0 24 25 1 0 0 0 0 1 26 1 0 0 0 0 26 27 1 0 0 0 0 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 26 27 M SBL 4 1 28 M SMT 4 OCH3 M SVB 4 28 -2.2825 1.1685 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 24 25 M SBL 3 1 26 M SMT 3 OCH3 M SVB 3 26 -1.091 1.4439 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 1.7479 0.5137 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 -2.6398 -0.0012 S SKP 8 ID FLIAG8NS0001 KNApSAcK_ID C00009869 NAME 5,3'-Dihydroxy-6,7,8,2'-tetramethoxyisoflavone CAS_RN 129724-36-3 FORMULA C19H18O8 EXACTMASS 374.100167552 AVERAGEMASS 374.34142 SMILES c(c(C(C2=O)=COc(c3OC)c(c(c(c3OC)OC)O)2)1)(OC)c(O)ccc1 M END