Mol:FLIBAENI0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 27 29 0 0 0 0 0 0 0 0999 V2000 -2.1831 1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1831 1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6268 0.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6268 2.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5142 0.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 1.2220 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0421 1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5142 2.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7878 0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7878 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 1.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7392 2.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5142 0.2555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 -0.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6268 0.2587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 1.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 -2.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1942 -2.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7878 0.2142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7878 0.2142 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 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 8 11 1 6 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 7 18 2 0 0 0 0 13 19 1 0 0 0 0 3 20 1 0 0 0 0 19 21 1 0 0 0 0 15 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 14 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 SVB 1 28 2.0247 0.0079 S SKP 8 ID FLIBAENI0001 KNApSAcK_ID C00009963 NAME 3S-5,7,3'-Trihydroxy-4'-methoxy-5'-prenylisoflavanone CAS_RN 123828-67-1 FORMULA C21H22O6 EXACTMASS 370.141638436 AVERAGEMASS 370.39578 SMILES COc(c(O)3)c(cc(c3)[C@H](C(=O)1)COc(c2)c1c(cc(O)2)O)CC=C(C)C M END