Mol:FL2FGANS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 25 27 0 0 0 0 0 0 0 0999 V2000 -1.8838 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8838 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3275 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7712 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7712 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3275 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3414 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3414 0.1513 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2149 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4645 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0315 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0315 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4645 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 -1.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3275 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0494 1.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6128 1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2295 0.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7055 1.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 -0.3321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -0.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 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 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 7 17 2 0 0 0 0 14 18 1 0 0 0 0 3 19 1 0 0 0 0 6 20 1 0 0 0 0 20 21 1 0 0 0 0 1 22 1 0 0 0 0 22 23 1 0 0 0 0 2 24 1 0 0 0 0 24 25 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 24 25 M SBL 3 1 26 M SMT 3 OCH3 M SVB 3 26 -2.5983 -0.3321 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 22 23 M SBL 2 1 24 M SMT 2 OCH3 M SVB 2 24 -2.2295 0.79 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 20 21 M SBL 1 1 22 M SMT 1 OCH3 M SVB 1 22 -1.0494 1.0455 S SKP 8 ID FL2FGANS0002 KNApSAcK_ID C00008257 NAME 5,4'-Dihydroxy-6,7,8-trimethoxyflavanone CAS_RN 75933-09-4 FORMULA C18H18O7 EXACTMASS 346.10525293 AVERAGEMASS 346.33132 SMILES c(C(O2)CC(c(c3O)c2c(c(c3OC)OC)OC)=O)(c1)ccc(O)c1 M END