2.0 2015-06-08 15:05:35 -0600 2015-07-23 12:07:27 -0600 ECMDB23858 M2MDB005455 N-Acyl-D-mannosamine 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3,4-dihydroxyphenyl)-3-(sulfooxy) 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3,4-dihydroxyphenyl)-3-(sulphooxy) Quercetin 3-(hydrogen sulfate) Quercetin 3-(hydrogen sulfuric acid) Quercetin 3-(hydrogen sulphate) Quercetin 3-(hydrogen sulphuric acid) Quercetin 3-monosulfate Quercetin 3-monosulfuric acid Quercetin 3-monosulphate Quercetin 3-monosulphuric acid Quercetin 3-O-sulfate Quercetin 3-O-sulfuric acid Quercetin 3-O-sulphate Quercetin 3-O-sulphuric acid Quercetin 3-sulfate Quercetin 3-sulfuric acid Quercetin 3-sulphate Quercetin 3-sulphuric acid C15H10O10S 382.299 381.99946723 [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxidanesulfonic acid quercetin 3-sulfate OC1=CC(O)=C2C(=O)C(OS(O)(=O)=O)=C(OC2=C1)C1=CC=C(O)C(O)=C1 InChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23) DNAYVNOVGHZZLH-UHFFFAOYSA-N logp 0.87 ALOGPS logs -2.81 ALOGPS solubility 5.98e-01 g/l ALOGPS logp 1.68 ChemAxon pka_strongest_acidic -2.5 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxidanesulfonic acid ChemAxon average_mass 382.299 ChemAxon mono_mass 381.99946723 ChemAxon smiles OC1=CC(O)=C2C(=O)C(OS(O)(=O)=O)=C(OC2=C1)C1=CC=C(O)C(O)=C1 ChemAxon formula C15H10O10S ChemAxon inchi InChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23) ChemAxon inchikey DNAYVNOVGHZZLH-UHFFFAOYSA-N ChemAxon polar_surface_area 170.82 ChemAxon refractivity 86.85 ChemAxon polarizability 33.35 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Amino sugar and nucleotide sugar metabolism ec00520 Metabolic pathways eco01100 Specdb::CMs 1083943 Specdb::NmrOneD 266328 Specdb::NmrOneD 266329 Specdb::NmrOneD 266330 Specdb::NmrOneD 266331 Specdb::NmrOneD 266332 Specdb::NmrOneD 266333 Specdb::NmrOneD 266334 Specdb::NmrOneD 266335 Specdb::NmrOneD 266336 Specdb::NmrOneD 266337 Specdb::NmrOneD 266338 Specdb::NmrOneD 266339 Specdb::NmrOneD 266340 Specdb::NmrOneD 266341 Specdb::NmrOneD 266342 Specdb::NmrOneD 266343 Specdb::NmrOneD 266344 Specdb::NmrOneD 266345 Specdb::NmrOneD 266346 Specdb::NmrOneD 266347 Specdb::MsMs 23030 Specdb::MsMs 23031 Specdb::MsMs 23032 Specdb::MsMs 29828 Specdb::MsMs 29829 Specdb::MsMs 29830 Specdb::MsMs 3606643 Specdb::MsMs 3606644 Specdb::MsMs 3606645 Specdb::MsMs 3606646 Specdb::MsMs 3606647 Specdb::MsMs 3606648 C00625 Adenosine triphosphate + N-Acyl-D-mannosamine <> ADP + N-Acyl-D-mannosamine 6-phosphate R02650