Mol:FL4DF8NS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 27 29 0 0 0 0 0 0 0 0999 V2000 -1.6817 -0.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1608 -1.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6400 -0.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6400 -0.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1608 -0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6817 -0.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -1.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4018 -0.9172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4018 -0.3157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1191 -0.0150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -1.7418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1608 -1.8188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 -1.3602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9815 -0.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5102 -0.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 -0.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 0.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5102 0.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9815 0.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5132 0.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5132 1.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0653 1.8188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0091 1.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 0.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9552 1.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0390 0.3030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5391 1.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 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 4 1 0 0 0 0 7 11 2 0 0 0 0 2 12 1 0 0 0 0 8 13 1 1 0 0 0 9 14 1 6 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 5 24 1 0 0 0 0 24 25 1 0 0 0 0 6 26 1 0 0 0 0 26 27 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 26 27 M SBL 2 1 28 M SMT 2 OCH3 M SVB 2 28 -2.039 0.303 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 24 25 M SBL 1 1 26 M SMT 1 OCH3 M SVB 1 26 -0.4937 0.2188 S SKP 8 ID FL4DF8NS0002 KNApSAcK_ID C00008740 NAME 3,5,2'-Trihydroxy-7,8-dimethoxyflavanone 2'-acetate CAS_RN 110065-76-4 FORMULA C19H18O8 EXACTMASS 374.100167552 AVERAGEMASS 374.34142 SMILES c(c([C@@H](O2)[C@H](C(c(c(O)3)c2c(c(OC)c3)OC)=O)O)1)(cccc1)OC(C)=O M END