Mol:FL5FFANS0021
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 27 29 0 0 0 0 0 0 0 0999 V2000 -2.3696 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3696 -0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8133 -1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 -0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8133 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7007 -1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1444 -0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1444 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7007 0.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7007 -1.6148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4117 0.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9787 -0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5457 0.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5457 0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9787 1.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4117 0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4117 -1.1138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8133 -1.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8133 0.8129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3585 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8683 1.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3585 1.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 1.1526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8270 0.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7268 0.4683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2268 1.3343 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 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 7 11 2 0 0 0 0 9 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 17 2 0 0 0 0 17 12 1 0 0 0 0 8 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 21 22 1 0 0 0 0 21 23 2 0 0 0 0 15 24 1 0 0 0 0 24 25 1 0 0 0 0 1 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 -2.7268 0.4683 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 2.1125 1.1526 S SKP 8 ID FL5FFANS0021 KNApSAcK_ID C00004926 NAME Herbacetin 7,4'-dimethyl ether 8-acetate CAS_RN 69436-87-9 FORMULA C19H16O8 EXACTMASS 372.08451748799996 AVERAGEMASS 372.32554 SMILES c(C(O2)=C(C(c(c(O)3)c2c(c(OC)c3)OC(C)=O)=O)O)(c1)ccc(OC)c1 M END