Mol:FL5FECNS0016
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 26 28 0 0 0 0 0 0 0 0999 V2000 -1.9630 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 -1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 0.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 -1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 0.1107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 -1.6749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8183 0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 -0.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 0.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 1.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8183 0.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5191 -1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 1.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5191 1.0925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3202 0.4082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8202 1.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1282 -1.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 -1.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8431 -1.3346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1286 -1.7471 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 2 18 1 0 0 0 0 16 19 1 0 0 0 0 15 20 1 0 0 0 0 1 21 1 0 0 0 0 21 22 1 0 0 0 0 8 23 1 0 0 0 0 23 24 1 0 0 0 0 3 25 1 0 0 0 0 25 26 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 25 26 M SBL 3 1 27 M SMT 3 OCH3 M SVB 3 27 -1.8431 -1.3346 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 23 24 M SBL 2 1 25 M SMT 2 OCH3 M SVB 2 25 0.4611 -1.0591 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 21 22 M SBL 1 1 23 M SMT 1 OCH3 M SVB 1 23 -2.3202 0.4082 S SKP 8 ID FL5FECNS0016 KNApSAcK_ID C00004691 NAME Quercetagetin 3,5,7-trimethyl ether CAS_RN 82784-42-7 FORMULA C18H16O8 EXACTMASS 360.08451748799996 AVERAGEMASS 360.31484 SMILES c(c3OC)c(O1)c(c(c3O)OC)C(C(=C1c(c2)cc(O)c(O)c2)OC)=O M END