1.0 2020-03-10 17:01:28 UTC 2020-05-11 20:27:27 UTC BMDB0096116 BMDB96116 Quercetin 3-O-glucuronide 6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate Miquelianin Quercetin 3-glucuronide Quercetin-3-glucuronidequercetin glucuronide Quercetin 3-O-beta-D-glucopyranoside Quercetin 3-O-beta-glucopyranoside Quercetin 3-O-glucopyranoside Querciturone C21H18O13 478.3598 478.074740662 6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid miquelianin OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)OC(C1O)C(O)=O InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31) DUBCCGAQYVUYEU-UHFFFAOYSA-N belongs to the class of organic compounds known as flavonoid-3-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C3-position. Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-3-O-glucuronides 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Benzene and substituted derivatives Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Catechols Chromones Flavones Flavonoid-3-O-glycosides Heteroaromatic compounds Hexoses Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-o-glucuronide 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Catechol Chromone Flavone Flavonoid-3-o-glucuronide Flavonoid-3-o-glycoside Glucuronic acid or derivatives Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Hydroxy acid Hydroxyflavonoid Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Pyran Pyranone Secondary alcohol Vinylogous acid Aromatic heteropolycyclic compounds logp 1.37 ALOGPS logs -2.30 ALOGPS logp 0.18 ChemAxon pka_strongest_acidic 2.65 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 478.3598 ChemAxon mono_mass 478.074740662 ChemAxon smiles OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)OC(C1O)C(O)=O ChemAxon formula C21H18O13 ChemAxon inchi InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31) ChemAxon inchikey DUBCCGAQYVUYEU-UHFFFAOYSA-N ChemAxon polar_surface_area 223.67 ChemAxon refractivity 109.14 ChemAxon polarizability 43.27 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 13 ChemAxon donor_count 8 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 101292 Specdb::MsMs 101293 Specdb::MsMs 101294 Specdb::MsMs 166887 Specdb::MsMs 166888 Specdb::MsMs 166889 Specdb::MsMs 2226581 Specdb::MsMs 2228121 Specdb::MsMs 2231629 Specdb::MsMs 2232545 Specdb::MsMs 2252500 Specdb::MsMs 2252654 Specdb::MsMs 2253062 Specdb::MsMs 2253384 Specdb::MsMs 2253839 Specdb::MsMs 2254005 Specdb::MsMs 2254662 Specdb::MsMs 2255896 Specdb::MsMs 2708555 Specdb::MsMs 2708556 Specdb::MsMs 2708557 Specdb::MsMs 2999860 Specdb::MsMs 2999861 Specdb::MsMs 2999862 Specdb::CMs 12258 Specdb::CMs 41196 Specdb::CMs 121450 Specdb::CMs 125962 Specdb::CMs 145862 Specdb::CMs 161196 Specdb::CMs 161198 Specdb::CMs 161200 Specdb::CMs 161202 Specdb::CMs 280328 Specdb::CMs 934896 Specdb::CMs 934897 Specdb::CMs 934898 Specdb::CMs 934899 Specdb::CMs 934900 Specdb::CMs 934901 Specdb::CMs 934902 Specdb::CMs 934903 Specdb::CMs 934904 Specdb::CMs 934905 Specdb::CMs 934906 Specdb::CMs 934907 Specdb::CMs 934908 Specdb::CMs 934909 Specdb::CMs 934910 Kidney Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Liver Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB031347 10176995 12004528