Mol:FLIABENI0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 28 30 0 0 0 0 0 0 0 0999 V2000 -2.1831 1.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1831 1.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6268 0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6268 2.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5142 0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 1.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 1.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5142 2.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 0.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 -0.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7878 0.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7878 0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 1.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5142 0.2597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7392 2.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 -0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3814 -2.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 -2.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 1.2450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7878 0.2152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7878 0.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0632 0.7413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3488 0.3288 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 13 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 15 24 1 0 0 0 0 14 25 1 0 0 0 0 25 26 1 0 0 0 0 3 27 1 0 0 0 0 27 28 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 27 28 M SBL 2 1 29 M SMT 2 OCH3 M SVB 2 29 -2.0632 0.7413 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 25 26 M SBL 1 1 27 M SMT 1 OCH3 M SVB 1 27 2.0247 0.0089 S SKP 8 ID FLIABENI0001 KNApSAcK_ID C00009879 NAME 7,3'-Dihydroxy-5,4'-dimethoxy-5'-prenylisoflavone CAS_RN 132587-59-8 FORMULA C22H22O6 EXACTMASS 382.141638436 AVERAGEMASS 382.40648000000004 SMILES c(c1CC=C(C)C)c(C(C3=O)=COc(c32)cc(cc(OC)2)O)cc(c1OC)O M END