Mol:FL3FACGSS003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 36 39 0 0 0 0 0 0 0 0999 V2000 2.6349 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6349 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3493 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0638 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0638 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3493 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9204 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2059 0.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4915 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4915 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2059 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9204 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2230 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2230 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2059 -1.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6520 0.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2230 -1.7609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7694 1.8016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6383 0.2433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2863 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8738 0.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0757 0.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2825 0.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 0.7448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4931 0.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6500 1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1297 1.3984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7694 0.2794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3224 0.3070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2472 -0.3827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2472 -1.1487 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 -1.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8563 -1.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2472 -1.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 7 2 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 10 1 0 0 0 0 14 18 1 0 0 0 0 11 17 2 0 0 0 0 16 19 1 0 0 0 0 5 20 1 0 0 0 0 4 21 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 22 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 18 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 S SKP 8 ID FL3FACGSS003 KNApSAcK_ID C00013671 NAME Luteorin 7-(2''-sulfatoglucoside);Thalassiolin A;2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-[(2-O-sulfo-beta-D-glucopyranosyl)oxy]-4H-1-benzopyran-4-one CAS_RN 207683-70-3 FORMULA C21H20O14S EXACTMASS 528.057376038 AVERAGEMASS 528.4411 SMILES O(S(O)(=O)=O)C(C4O)C(OC(C4O)CO)Oc(c3)cc(c(c(O)3)2)OC(=CC(=O)2)c(c1)cc(c(O)c1)O M END