1.0 2016-10-03 18:04:35 UTC 2020-05-11 20:25:07 UTC BMDB0010335 BMDB10335 Estriol-3-glucuronide (2S,3S,4S,5R,6S)-6-[[(13S,16R,17R)-16,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 16a,17b-Dihydroxyestra-1,3,5(10)-trien-3-yl-beta-D-glucosiduronic acid 16a,17b-Dihydroxyestra-1,3,5(10)-trien-3-yl-beta-delta-glucosiduronic acid 16a,17b-Dihydroxyestra-1,3,5(10)-trien-3-yl-glucopyranosiduronic acid 16alpha,17beta-Dihydroxyestra-1,3,5(10)-trien-3-yl-beta-D-glucosiduronic acid 16alpha,17beta-Dihydroxyestra-1,3,5(10)-trien-3-yl-beta-delta-glucosiduronic acid 16alpha,17beta-Dihydroxyestra-1,3,5(10)-trien-3-yl-glucopyranosiduronic acid Estriol 3-(beta-D-glucuronide) Estriol 3-(beta-delta-glucuronide) Estriol 3-beta-glucuronide Estriol 3-glucopyranuronoside Estriol 3-glucosiduronate Estriol 3-glucuronoside Estriol 3-monoglucuronide Estriol 3-glucuronide Estriol 3-glucuronide, (16beta,17beta)-isomer Estriol 3-glucuronide, monosodium salt Estriol 3-glucuronide, monosodium salt, 2,4,17-(2)H-labeled Estriol 3-glucuronide, (16alpha,17alpha)-isomer C24H32O9 464.5055 464.204632622 (2S,3S,4S,5R,6S)-6-{[(13R,14R,15S)-13,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6S)-6-{[(13R,14R,15S)-13,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 2479-91-6 C[C@]12CCC3C(CCC4=C3C=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C4)C1C[C@@H](O)[C@@H]2O InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13?,14?,15?,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1 UZKIAJMSMKLBQE-WTSDUJKYSA-N belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroid glucuronide conjugates 16-alpha-hydroxysteroids 17-hydroxysteroids Acetals Alkyl glycosides Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Estrane steroids Fatty acyl glycosides of mono- and disaccharides Hexoses Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenanthrenes and derivatives Phenolic glycosides Polyols Pyrans Secondary alcohols Tetralins 1-o-glucuronide 16-alpha-hydroxysteroid 16-hydroxysteroid 17-hydroxysteroid Acetal Alcohol Alkyl glycoside Aromatic heteropolycyclic compound Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Estrane-skeleton Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glucuronic acid or derivatives Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydroxy acid Hydroxysteroid Monocarboxylic acid or derivatives Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenanthrene Phenolic glycoside Polyol Pyran Secondary alcohol Steroid-glucuronide-skeleton Tetralin Aromatic heteropolycyclic compounds Solid logp 0.51 ALOGPS logs -2.76 ALOGPS logp 0.72 ChemAxon pka_strongest_acidic 3.3 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac (2S,3S,4S,5R,6S)-6-{[(13R,14R,15S)-13,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 464.5055 ChemAxon mono_mass 464.204632622 ChemAxon smiles C[C@]12CCC3C(CCC4=C3C=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C4)C1C[C@@H](O)[C@@H]2O ChemAxon formula C24H32O9 ChemAxon inchi InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13?,14?,15?,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1 ChemAxon inchikey UZKIAJMSMKLBQE-WTSDUJKYSA-N ChemAxon polar_surface_area 156.91 ChemAxon refractivity 113.28 ChemAxon polarizability 48.47 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 9 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 5 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 15852 Specdb::CMs 39457 Specdb::CMs 136635 Specdb::CMs 144369 Specdb::MsMs 42783 Specdb::MsMs 42784 Specdb::MsMs 42785 Specdb::MsMs 141264 Specdb::MsMs 141265 Specdb::MsMs 141266 Specdb::MsMs 2267642 Specdb::MsMs 2267643 Specdb::MsMs 2267644 Specdb::MsMs 3071976 Specdb::MsMs 3071977 Specdb::MsMs 3071978 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 FDB027487 141153 160638