Mol:FL5FACNSS006
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 30 32 0 0 0 0 0 0 0 0999 V2000 -2.6198 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6198 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0635 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0635 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9509 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9509 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9509 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1615 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7285 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2955 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2955 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7285 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1615 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0635 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2265 -1.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5465 -1.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9071 -1.1806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9071 -0.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9071 -1.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1759 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8559 1.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1759 1.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 1.0881 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 1.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 0.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7285 1.7816 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 8 19 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 20 21 1 0 0 0 0 19 21 1 0 0 0 0 1 24 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 26 27 1 0 0 0 0 25 27 1 0 0 0 0 15 25 1 0 0 0 0 16 30 1 0 0 0 0 S SKP 8 ID FL5FACNSS006 KNApSAcK_ID C00004961 NAME Quercetin 3,4'-di-O-sulfate CAS_RN 71368-04-2 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(O)c(c2)OS(O)(=O)=O M END