Mol:FL5FDDNS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 25 27 0 0 0 0 0 0 0 0999 V2000 -1.9630 -0.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 -1.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 -0.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 -1.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 -0.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 0.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 -1.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8183 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 -0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 1.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8183 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5191 0.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9523 0.8044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1282 -1.3137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 -1.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6687 1.7079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1101 2.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8431 -1.2954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1286 -1.7079 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 1 18 1 0 0 0 0 15 19 1 0 0 0 0 8 20 1 0 0 0 0 20 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 1 0 0 0 0 3 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 -1.8431 -1.2954 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 1.6687 1.7079 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 0.4611 -1.0199 S SKP 8 ID FL5FDDNS0002 KNApSAcK_ID C00004645 NAME Quercetin 3,5,3'-trimethyl ether CAS_RN 13459-09-1 FORMULA C18H16O7 EXACTMASS 344.089602866 AVERAGEMASS 344.31543999999997 SMILES O(c12)C(c(c3)cc(OC)c(O)c3)=C(C(c(c(OC)cc(O)c2)1)=O)OC M END