1.0 2016-10-03 18:04:28 UTC 2020-05-11 20:25:02 UTC BMDB0010329 BMDB10329 Dopamine glucuronide 4-(2-Aminoethyl)-2-hydroxyphenyl beta-D-glucopyranosiduronate 4-(2-Aminoethyl)-2-hydroxyphenyl beta-D-glucopyranosiduronic acid 4-(2-Aminoethyl)-2-hydroxyphenyl beta-delta-glucopyranosiduronate 4-(2-Aminoethyl)-2-hydroxyphenyl beta-delta-glucopyranosiduronic acid Dopamine-4-O-glucuronide (2S,3S,4S,5R,6S)-6-[4-(2-Aminoethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate Dopamine glucuronide C14H19NO8 329.3026 329.111066589 (2S,3S,4S,5R,6S)-6-[4-(2-aminoethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid dopamine glucuronide 38632-24-5 NCCC1=CC(O)=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1 InChI=1S/C14H19NO8/c15-4-3-6-1-2-8(7(16)5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14,16-19H,3-4,15H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1 CQASRCDNLNMIJY-BYNIDDHOSA-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-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 2-arylethylamines Acetals Amino acids Aralkylamines Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Hexoses Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives O-glucuronides O-glycosyl compounds Organic oxides Organopnictogen compounds Oxacyclic compounds Oxanes Phenethylamines Phenol ethers Phenoxy compounds Polyols Pyrans Secondary alcohols 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-o-glucuronide 2-arylethylamine Acetal Alcohol Amine Amino acid Amino acid or derivatives Aralkylamine Aromatic heteromonocyclic compound Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Glucuronic acid or derivatives Hexose monosaccharide Hydrocarbon derivative Hydroxy acid Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glucuronide O-glycosyl compound Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Phenethylamine Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary aliphatic amine Primary amine Pyran Secondary alcohol Aromatic heteromonocyclic compounds Solid logp -2.12 ALOGPS logs -1.29 ALOGPS logp -3.4 ChemAxon pka_strongest_acidic 2.79 ChemAxon pka_strongest_basic 9.5 ChemAxon iupac (2S,3S,4S,5R,6S)-6-[4-(2-aminoethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 329.3026 ChemAxon mono_mass 329.111066589 ChemAxon smiles NCCC1=CC(O)=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1 ChemAxon formula C14H19NO8 ChemAxon inchi InChI=1S/C14H19NO8/c15-4-3-6-1-2-8(7(16)5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14,16-19H,3-4,15H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1 ChemAxon inchikey CQASRCDNLNMIJY-BYNIDDHOSA-N ChemAxon polar_surface_area 162.7 ChemAxon refractivity 75.26 ChemAxon polarizability 31.45 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 9 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 15813 Specdb::CMs 39452 Specdb::CMs 147668 Specdb::CMs 158758 Specdb::CMs 279630 Specdb::NmrOneD 92372 Specdb::NmrOneD 92373 Specdb::NmrOneD 92374 Specdb::NmrOneD 92375 Specdb::NmrOneD 92376 Specdb::NmrOneD 92377 Specdb::NmrOneD 92378 Specdb::NmrOneD 92379 Specdb::NmrOneD 92380 Specdb::NmrOneD 92381 Specdb::NmrOneD 92382 Specdb::NmrOneD 92383 Specdb::NmrOneD 92384 Specdb::NmrOneD 92385 Specdb::NmrOneD 92386 Specdb::NmrOneD 92387 Specdb::NmrOneD 92388 Specdb::NmrOneD 92389 Specdb::NmrOneD 92390 Specdb::NmrOneD 92391 Specdb::MsMs 96603 Specdb::MsMs 96604 Specdb::MsMs 96605 Specdb::MsMs 161124 Specdb::MsMs 161125 Specdb::MsMs 161126 Specdb::MsMs 2298891 Specdb::MsMs 2298892 Specdb::MsMs 2298893 Specdb::MsMs 2639506 Specdb::MsMs 2639507 Specdb::MsMs 2639508 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 FDB027481 2339915 3082490 88776 Beta-D-Glucuronides