Mol:FL3FECNSS009
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 34 0 0 0 0 0 0 0 0999 V2000 -1.8736 -0.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8736 -0.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4225 -1.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9715 -0.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9715 -0.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4225 0.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5204 -1.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0693 -0.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0693 -0.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5204 0.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5204 -1.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3816 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 -0.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3010 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3010 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3816 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4225 -1.5529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3884 0.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3884 0.9680 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8725 0.9680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3884 1.5529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0698 0.9680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9223 0.6399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 0.6451 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 -0.1389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3454 0.6454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 1.3681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6309 -1.3868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3454 -0.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1027 1.3681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8172 0.9556 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 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 1 19 1 0 0 0 0 24 25 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 24 15 1 0 0 0 0 2 29 1 0 0 0 0 29 30 1 0 0 0 0 16 31 1 0 0 0 0 31 32 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 -7.0570 3.4136 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 31 32 M SBL 2 1 33 M SMT 2 OCH3 M SBV 2 33 -6.0382 4.5910 S SKP 8 ID FL3FECNSS009 KNApSAcK_ID C00004412 NAME 6-Hydroxyluteolin 6,3'-dimethyl ether 7,4'-disulfate CAS_RN 111509-39-8 FORMULA C17H14O13S2 EXACTMASS 489.987581914 AVERAGEMASS 490.41726 SMILES COc(c1)c(ccc1C(=C3)Oc(c2)c(C(=O)3)c(O)c(OC)c2OS(O)(=O)=O)OS(O)(=O)=O M END