Mol:FL5FACNSS004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 30 32 0 0 0 0 0 0 0 0999 V2000 -1.3945 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8382 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2819 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2819 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8382 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2744 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8307 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8307 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2744 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2744 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3868 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9537 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9537 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3868 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8382 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4517 -1.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8070 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4464 0.2012 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4464 0.6907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4464 -0.3425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0875 0.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7717 -1.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1324 -1.1806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1324 -0.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1324 -1.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9537 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 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 22 25 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 20 27 1 0 0 0 0 1 21 1 0 0 0 0 16 30 1 0 0 0 0 S SKP 8 ID FL5FACNSS004 KNApSAcK_ID C00004959 NAME Quercetin 3,7-di-O-sulfate CAS_RN 106533-85-1 FORMULA C15H10O13S2 EXACTMASS 461.956281786 AVERAGEMASS 462.3641 SMILES Oc(c3)c(O)cc(c3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(c2)OS(O)(=O)=O)1 M END