Mol:FL3FAENSS003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 30 32 0 0 0 0 0 0 0 0999 V2000 -1.3274 -0.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3274 -1.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 -1.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4253 -1.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4253 -0.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 -0.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 -1.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4768 -1.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4768 -0.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 -0.5390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 -1.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9277 -0.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3874 -0.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8472 -0.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8472 -0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3874 0.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9277 -0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3874 0.7879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7776 -0.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 -2.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3408 1.4611 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 1.4611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3032 2.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 1.4611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 -0.5189 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 0.1605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1518 -0.5189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 -1.2431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4374 0.3325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1518 -0.0800 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 16 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 21 22 2 0 0 0 0 21 24 2 0 0 0 0 18 21 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 19 25 1 0 0 0 0 21 23 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 29 30 M SBL 1 1 31 M SMT 1 OCH3 M SBV 1 31 -6.0089 3.5527 S SKP 8 ID FL3FAENSS003 KNApSAcK_ID C00004368 NAME Luteolin 4'-methyl ether 7,3'-disulfate CAS_RN 59176-64-6 FORMULA C16H12O12S2 EXACTMASS 459.977017228 AVERAGEMASS 460.39128 SMILES COc(c3)c(cc(c3)C(=C2)Oc(c1)c(C(=O)2)c(O)cc1OS(O)(=O)=O)OS(O)(=O)=O M END