Mol:FLIAAINF0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 34 37 0 0 0 0 0 0 0 0999 V2000 -1.9487 1.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3924 0.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8361 0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8361 1.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3924 1.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2798 0.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 1.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2798 1.4507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8326 0.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8326 -0.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4274 -0.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0222 -0.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0222 0.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4274 0.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5596 1.3280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9372 0.8083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5596 0.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3924 -0.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2798 -0.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5793 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9003 0.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9003 1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6164 -0.8638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2585 -0.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9003 -0.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2585 0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9003 -0.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9003 -1.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6164 0.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4825 1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 -1.0356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7245 -1.4481 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 1 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 2 1 0 0 0 0 3 20 1 0 0 0 0 7 21 2 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 14 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 15 31 1 0 0 0 0 31 32 1 0 0 0 0 13 33 1 0 0 0 0 33 34 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 33 34 M SBL 2 1 36 M SMT 2 OCH3 M SVB 2 36 1.0101 -1.0356 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 34 M SMT 1 OCH3 M SVB 1 34 2.6164 0.5091 S SKP 8 ID FLIAAINF0001 KNApSAcK_ID C00009895 NAME Pumilaisoflavone B CAS_RN 115712-90-8 FORMULA C27H28O7 EXACTMASS 464.18350325 AVERAGEMASS 464.50702 SMILES C(=C3)(c(c4)cc(OC)c(c(OC)4)OC(C)(C)C=C)C(c(c1O)c(O3)cc(O2)c1CC2C(C)=C)=O M END