Mol:FLIAADNI0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 27 29 0 0 0 0 0 0 0 0999 V2000 -2.3617 -0.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3617 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8054 -1.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2491 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2491 -0.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8054 0.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6928 -1.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1365 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1365 -0.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6928 0.1942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4196 -1.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4196 -1.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0144 -2.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -1.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -1.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0144 -0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6928 -1.7326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9178 0.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2034 -2.1203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8054 -1.7326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8054 0.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3615 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3615 1.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9176 2.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8054 2.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2034 -0.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9178 -1.1598 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 14 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 15 26 1 0 0 0 0 26 27 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 28 M SMT 1 OCH3 M SBV 1 28 -4.7540 4.8361 S SKP 8 ID FLIAADNI0002 KNApSAcK_ID C00009901 NAME 5,7,4'-Trihydroxy-3'-methoxy-8-prenylisoflavone CAS_RN 120727-35-7 FORMULA C21H20O6 EXACTMASS 368.125988372 AVERAGEMASS 368.37989999999996 SMILES c(c3)(O)c(C1=O)c(c(CC=C(C)C)c3O)OC=C(c(c2)cc(c(O)c2)OC)1 M END