1.0 2020-03-10 17:01:30 UTC 2020-05-11 20:27:29 UTC BMDB0096119 BMDB96119 Urolithin A-3-O-glucuronide Urolithin a-O-glucuronide 3,4,5-Trihydroxy-6-({8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylate 3,4,5-trihydroxy-6-(8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl)oxyoxane-2-carboxylic acid 8-hydroxy-urolithin-3-glucuronide C19H16O10 404.3243 404.074346732 3,4,5-trihydroxy-6-({8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid 3,4,5-trihydroxy-6-({8-hydroxy-6-oxobenzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid OC1C(O)C(OC2=CC=C3C(OC(=O)C4=CC(O)=CC=C34)=C2)OC(C1O)C(O)=O InChI=1S/C19H16O10/c20-7-1-3-9-10-4-2-8(6-12(10)28-18(26)11(9)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25) KXBXNRJGUDTJQS-UHFFFAOYSA-N belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic glycosides 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 2-benzopyrans Acetals Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Coumarins and derivatives Heteroaromatic compounds Hydrocarbon derivatives Isocoumarins and derivatives Lactones Monocarboxylic acids and derivatives Monosaccharides O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Pyranones and derivatives Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-o-glucuronide 2-benzopyran Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Coumarin Glucuronic acid or derivatives Heteroaromatic compound Hydrocarbon derivative Hydroxy acid Isocoumarin Lactone Monocarboxylic acid or derivatives Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organoheterocyclic compound Oxacycle Oxane Phenolic glycoside Polyol Pyran Pyranone Secondary alcohol Aromatic heteropolycyclic compounds logp 0.56 ALOGPS logs -2.33 ALOGPS logp 0.37 ChemAxon pka_strongest_acidic 3.19 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3,4,5-trihydroxy-6-({8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid ChemAxon average_mass 404.3243 ChemAxon mono_mass 404.074346732 ChemAxon smiles OC1C(O)C(OC2=CC=C3C(OC(=O)C4=CC(O)=CC=C34)=C2)OC(C1O)C(O)=O ChemAxon formula C19H16O10 ChemAxon inchi InChI=1S/C19H16O10/c20-7-1-3-9-10-4-2-8(6-12(10)28-18(26)11(9)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25) ChemAxon inchikey KXBXNRJGUDTJQS-UHFFFAOYSA-N ChemAxon polar_surface_area 162.98 ChemAxon refractivity 92.91 ChemAxon polarizability 37.93 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 11736 Specdb::CMs 41202 Specdb::CMs 170682 Specdb::MsMs 240781 Specdb::MsMs 240782 Specdb::MsMs 240783 Specdb::MsMs 242836 Specdb::MsMs 242837 Specdb::MsMs 242838 Specdb::MsMs 2686248 Specdb::MsMs 2686249 Specdb::MsMs 2686250 Specdb::MsMs 2992652 Specdb::MsMs 2992653 Specdb::MsMs 2992654 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 FDB031407 124202090 89099