Mol:FLIAAINP0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 29 32 0 0 0 0 0 0 0 0999 V2000 -1.8407 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8407 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2844 0.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7281 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7281 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2844 1.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1718 0.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3845 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3845 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1718 1.3109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9406 0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9406 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5354 -1.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1302 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1302 0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5354 0.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1718 -0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3968 1.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3969 0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7244 -1.0035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2844 -0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9533 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9533 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9533 1.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4388 0.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 -1.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8325 -1.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7244 0.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4388 -0.0431 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 1 18 1 0 0 0 0 2 19 1 0 0 0 0 14 20 1 0 0 0 0 3 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 23 19 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 13 26 1 0 0 0 0 26 27 1 0 0 0 0 15 28 1 0 0 0 0 28 29 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 26 27 M SBL 1 1 29 M SMT 1 OCH3 M SBV 1 29 -4.9765 4.5514 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 28 29 M SBL 2 1 31 M SMT 2 OCH3 M SBV 2 31 -3.9649 5.0659 S SKP 8 ID FLIAAINP0001 KNApSAcK_ID C00009893 NAME Pumilaisoflavone D CAS_RN 122221-91-4 FORMULA C22H20O7 EXACTMASS 396.120902994 AVERAGEMASS 396.39 SMILES C(O4)(C=Cc(c43)c(c(C1=O)c(c3)OC=C(c(c2)cc(c(c(OC)2)O)OC)1)O)(C)C M END