Mol:FL5FACNSS005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 30 32 0 0 0 0 0 0 0 0999 V2000 -1.9630 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 -1.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 -1.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 -1.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 -0.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 -1.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 -1.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 -0.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 -2.1789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8183 -0.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 -0.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 0.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8183 0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 -2.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5191 0.5885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8833 -1.7251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2033 -1.7251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5639 -1.7192 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5639 -1.2297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5639 -2.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 1.7793 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 2.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9859 1.7793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7930 1.7793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5191 -0.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 0.9976 0.0000 O 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 8 20 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 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 2 0 0 0 0 1 29 1 0 0 0 0 16 30 1 0 0 0 0 30 25 1 0 0 0 0 S SKP 8 ID FL5FACNSS005 KNApSAcK_ID C00004960 NAME Quercetin 3,3'-di-O-sulfate CAS_RN 108909-05-3 FORMULA C15H10O13S2 EXACTMASS 461.956281786 AVERAGEMASS 462.3641 SMILES Oc(c3)cc(O1)c(c(O)3)C(=O)C(OS(O)(=O)=O)=C1c(c2)cc(c(O)c2)OS(O)(=O)=O M END