1.0 2020-03-10 17:01:27 UTC 2020-05-11 20:27:26 UTC BMDB0096115 BMDB96115 naringenin-7-O-glucuronide 3,4,5-Trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylate C21H20O11 448.3769 448.100561482 3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid 3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid OC1C(O)C(OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC=C(O)C=C2)OC(C1O)C(O)=O InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29) BDCRTIDKZGEVEN-UHFFFAOYSA-N belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-7-O-glucuronides 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 4'-hydroxyflavonoids 5-hydroxyflavonoids Acetals Alkyl aryl ethers Aryl alkyl ketones Benzene and substituted derivatives Beta hydroxy acids and derivatives Carboxylic acids Chromones Flavanones Flavonoid-7-O-glycosides Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Pyrans Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-o-glucuronide 4'-hydroxyflavonoid 5-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Benzopyran Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Chromane Chromone Ether Flavan Flavanone Flavonoid-7-o-glucuronide Flavonoid-7-o-glycoside Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid Hydroxyflavonoid Ketone 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 Phenolic glycoside Polyol Pyran Secondary alcohol Vinylogous acid Aromatic heteropolycyclic compounds logp 0.65 ALOGPS logs -2.42 ALOGPS logp 0.89 ChemAxon pka_strongest_acidic 2.73 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid ChemAxon average_mass 448.3769 ChemAxon mono_mass 448.100561482 ChemAxon smiles OC1C(O)C(OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC=C(O)C=C2)OC(C1O)C(O)=O ChemAxon formula C21H20O11 ChemAxon inchi InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29) ChemAxon inchikey BDCRTIDKZGEVEN-UHFFFAOYSA-N ChemAxon polar_surface_area 183.21 ChemAxon refractivity 103.3 ChemAxon polarizability 42.89 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 11 ChemAxon donor_count 6 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::MsMs 241129 Specdb::MsMs 241130 Specdb::MsMs 241131 Specdb::MsMs 243184 Specdb::MsMs 243185 Specdb::MsMs 243186 Specdb::MsMs 2717337 Specdb::MsMs 2717338 Specdb::MsMs 2717339 Specdb::MsMs 2961639 Specdb::MsMs 2961640 Specdb::MsMs 2961641 Specdb::CMs 24759 Specdb::CMs 41195 Specdb::CMs 152818 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 FDB031401 57486817 71772041