1.0 2016-10-03 18:22:25 UTC 2020-05-11 20:25:34 UTC BMDB0011658 BMDB11658 2,8-Dihydroxyquinoline-beta-D-glucuronide 2,8-Dihydroxyquinoline-b-D-glucuronide 2,8-Dihydroxyquinoline-β-D-glucuronide 2,8-Dihydroxyquinoline-beta-delta-glucuronide (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[(8-hydroxyquinolin-2-yl)oxy]oxane-2-carboxylate C15H15NO8 337.2815 337.079766461 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(8-hydroxyquinolin-2-yl)oxy]oxane-2-carboxylic acid (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(8-hydroxyquinolin-2-yl)oxy]oxane-2-carboxylic acid O[C@H]1[C@H](OC2=NC3=C(C=CC=C3O)C=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O InChI=1S/C15H15NO8/c17-7-3-1-2-6-4-5-8(16-9(6)7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-5,10-13,15,17-20H,(H,21,22)/t10-,11-,12+,13-,15+/m0/s1 YQBCNQXCTHWJOK-DKBOKBLXSA-N belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glucuronides 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 8-hydroxyquinolines Acetals Azacyclic compounds Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Hydroxyquinolines Monocarboxylic acids and derivatives Monosaccharides O-glycosyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Pyrans Pyridines and derivatives Quinolones and derivatives Secondary alcohols 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-o-glucuronide 8-hydroxyquinoline Acetal Alcohol Aromatic heteropolycyclic compound Azacycle Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxy acid Hydroxyquinoline Monocarboxylic acid or derivatives Monosaccharide O-glucuronide O-glycosyl compound Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Polyol Pyran Pyridine Quinoline Quinolone Secondary alcohol Aromatic heteropolycyclic compounds Solid logp -0.06 ALOGPS logs -1.61 ALOGPS logp -0.2 ChemAxon pka_strongest_acidic 3.16 ChemAxon pka_strongest_basic 2.13 ChemAxon iupac (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(8-hydroxyquinolin-2-yl)oxy]oxane-2-carboxylic acid ChemAxon average_mass 337.2815 ChemAxon mono_mass 337.079766461 ChemAxon smiles O[C@H]1[C@H](OC2=NC3=C(C=CC=C3O)C=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O ChemAxon formula C15H15NO8 ChemAxon inchi InChI=1S/C15H15NO8/c17-7-3-1-2-6-4-5-8(16-9(6)7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-5,10-13,15,17-20H,(H,21,22)/t10-,11-,12+,13-,15+/m0/s1 ChemAxon inchikey YQBCNQXCTHWJOK-DKBOKBLXSA-N ChemAxon polar_surface_area 149.57 ChemAxon refractivity 76.27 ChemAxon polarizability 31.25 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 3 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 9547 Specdb::CMs 39748 Specdb::CMs 135478 Specdb::CMs 143212 Specdb::MsMs 287074 Specdb::MsMs 287075 Specdb::MsMs 287076 Specdb::MsMs 325837 Specdb::MsMs 325838 Specdb::MsMs 325839 Specdb::MsMs 2416369 Specdb::MsMs 2416370 Specdb::MsMs 2416371 Specdb::MsMs 2546790 Specdb::MsMs 2546791 Specdb::MsMs 2546792 Specdb::NmrOneD 150830 Specdb::NmrOneD 150831 Specdb::NmrOneD 150832 Specdb::NmrOneD 150833 Specdb::NmrOneD 150834 Specdb::NmrOneD 150835 Specdb::NmrOneD 150836 Specdb::NmrOneD 150837 Specdb::NmrOneD 150838 Specdb::NmrOneD 150839 Specdb::NmrOneD 150840 Specdb::NmrOneD 150841 Specdb::NmrOneD 150842 Specdb::NmrOneD 150843 Specdb::NmrOneD 150844 Specdb::NmrOneD 150845 Specdb::NmrOneD 150846 Specdb::NmrOneD 150847 Specdb::NmrOneD 150848 Specdb::NmrOneD 150849 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 FDB028349 53481014 145209