Mol:FL5FEANSS001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 27 29 0 0 0 0 0 0 0 0999 V2000 -1.3526 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3526 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3163 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8726 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8726 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3163 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3163 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4287 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5626 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5626 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4287 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1294 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9095 0.6257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1294 0.6110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5488 0.6316 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5488 1.1211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5488 0.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9087 -0.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7386 -0.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6046 -1.4911 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 3 18 1 0 0 0 0 15 19 1 0 0 0 0 20 1 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 21 22 1 0 0 0 0 20 22 1 0 0 0 0 2 25 1 0 0 0 0 8 26 1 0 0 0 0 26 27 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 26 27 M SBL 1 1 28 M SMT 1 OCH3 M SVB 1 28 1.0714 -0.6973 S SKP 8 ID FL5FEANSS001 KNApSAcK_ID C00004952 NAME 6-Hydroxykaempferol 3-methyl ether 7-O-sulfate CAS_RN 78876-28-5 FORMULA C16H12O10S EXACTMASS 396.015117294 AVERAGEMASS 396.32648000000006 SMILES COC(C(=O)2)=C(Oc(c3)c(c(O)c(O)c3OS(O)(=O)=O)2)c(c1)ccc(O)c1 M END