1.0 2020-03-10 17:01:28 UTC 2020-05-11 20:27:28 UTC BMDB0096117 BMDB96117 Quercetin-3'-glucuronide Quercetin-3'-O-glucuronide 3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylate C21H20O13 480.3757 480.090390726 3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic acid 3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic acid OC1C(O)C(OC2=C(O)C=CC(=C2)C2OC3=CC(O)=CC(O)=C3C(=O)C2O)OC(C1O)C(O)=O InChI=1S/C21H20O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-8(23)10(3-6)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14-19,21-24,26-29H,(H,30,31) HXJMVCQRRSNMPB-UHFFFAOYSA-N belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tyrosine and derivatives 1-hydroxy-2-unsubstituted benzenoids Alpha amino acid esters Amphetamines and derivatives Aralkylamines Carbonyl compounds Fatty acid esters Hydrocarbon derivatives Methyl esters Monoalkylamines Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Phenylalanine and derivatives 1-hydroxy-2-unsubstituted benzenoid Alpha-amino acid ester Amine Amphetamine or derivatives Aralkylamine Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxylic acid ester Fatty acid ester Fatty acyl Hydrocarbon derivative Methyl ester Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Phenylalanine or derivatives Primary aliphatic amine Primary amine Tyrosine or derivatives Aromatic homomonocyclic compounds L-tyrosyl ester logp 0.38 ALOGPS logs -2.11 ALOGPS logp -0.13 ChemAxon pka_strongest_acidic 3.01 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic acid ChemAxon average_mass 480.3757 ChemAxon mono_mass 480.090390726 ChemAxon smiles OC1C(O)C(OC2=C(O)C=CC(=C2)C2OC3=CC(O)=CC(O)=C3C(=O)C2O)OC(C1O)C(O)=O ChemAxon formula C21H20O13 ChemAxon inchi InChI=1S/C21H20O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-8(23)10(3-6)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14-19,21-24,26-29H,(H,30,31) ChemAxon inchikey HXJMVCQRRSNMPB-UHFFFAOYSA-N ChemAxon polar_surface_area 223.67 ChemAxon refractivity 106.62 ChemAxon polarizability 44.08 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 13 ChemAxon donor_count 8 ChemAxon physiological_charge -1 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::CMs 15193 Specdb::CMs 41197 Specdb::CMs 161941 Specdb::CMs 161943 Specdb::CMs 161945 Specdb::CMs 167509 Specdb::CMs 280383 Specdb::MsMs 299683 Specdb::MsMs 299684 Specdb::MsMs 299685 Specdb::MsMs 341764 Specdb::MsMs 341765 Specdb::MsMs 341766 Specdb::MsMs 2430670 Specdb::MsMs 2430671 Specdb::MsMs 2430672 Specdb::MsMs 2508988 Specdb::MsMs 2508989 Specdb::MsMs 2508990 Specdb::NmrOneD 157330 Specdb::NmrOneD 157331 Specdb::NmrOneD 157332 Specdb::NmrOneD 157333 Specdb::NmrOneD 157334 Specdb::NmrOneD 157335 Specdb::NmrOneD 157336 Specdb::NmrOneD 157337 Specdb::NmrOneD 157338 Specdb::NmrOneD 157339 Specdb::NmrOneD 157340 Specdb::NmrOneD 157341 Specdb::NmrOneD 157342 Specdb::NmrOneD 157343 Specdb::NmrOneD 157344 Specdb::NmrOneD 157345 Specdb::NmrOneD 157346 Specdb::NmrOneD 157347 Specdb::NmrOneD 157348 Specdb::NmrOneD 157349 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 FDB031402 131700 131750813