1.0 2016-09-30 23:25:47 UTC 2020-05-11 20:24:44 UTC BMDB0006766 BMDB06766 Estriol-16-Glucuronide 16-Glucuronide-estriol 16alpha,17beta-Estriol 16-(beta-D-glucuronide) 16alpha,17beta-Estriol 16-O-(beta-D-glucuronide) Estra-1,3,5(10)-triene-3,16alpha,17beta-triol 16-D-glucuronide Estriol-16-glucosiduronate Estriol-16alpha-glucuronide Oestriol-16alpha-glucuronide 16a,17b-Estriol 16-(b-D-glucuronide) 16Α,17β-estriol 16-(β-D-glucuronide) 16a,17b-Estriol 16-O-(b-D-glucuronide) 16Α,17β-estriol 16-O-(β-D-glucuronide) Estra-1,3,5(10)-triene-3,16a,17b-triol 16-D-glucuronide Estra-1,3,5(10)-triene-3,16α,17β-triol 16-D-glucuronide Estriol-16-glucosiduronic acid Estriol-16a-glucuronide Estriol-16α-glucuronide Oestriol-16a-glucuronide Oestriol-16α-glucuronide 16alpha,17beta-Estriol 16-(beta-delta-glucuronide) Estriol-16 alpha-(beta-D-glucuronide) Estriol-16 alpha-(beta-D-glucuronide), sodium salt Estriol-16-(beta-D-glucuronide), (16beta,17beta)-isomer 3,17 beta-Dihydroxy-1,3,5(10)-estratrien-16 alpha-yl-beta-D-glucopyranosiduronic acid Estriol-16 alpha-glucuronide C24H32O9 464.5055 464.204632622 (2S,3S,4S,5R,6R)-6-{[(1S,10R,11S,13R,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-13-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6R)-6-{[(1S,10R,11S,13R,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-13-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 1852-50-2 C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1C[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@@H]2O InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/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 FQYGGFDZJFIDPU-JRSYHJKYSA-N belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroidal glycosides 1-hydroxy-2-unsubstituted benzenoids 17-hydroxysteroids 3-hydroxysteroids Acetals Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Estrogens and derivatives Hexoses Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenanthrenes and derivatives Polyols Pyrans Secondary alcohols Tetralins 1-hydroxy-2-unsubstituted benzenoid 1-o-glucuronide 17-hydroxysteroid 3-hydroxysteroid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Estrane-skeleton Estrogen-skeleton 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 Polyol Pyran Secondary alcohol Steroidal glycoside Tetralin Aromatic heteropolycyclic compounds C18 steroids (estrogens) and derivatives Glucuronides Glucuronides steroid saponin Solid logp 1.03 ALOGPS logs -2.65 ALOGPS logp 1.22 ChemAxon pka_strongest_acidic 3.46 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac (2S,3S,4S,5R,6R)-6-{[(1S,10R,11S,13R,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-13-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 464.5055 ChemAxon mono_mass 464.204632622 ChemAxon smiles C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1C[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@@H]2O ChemAxon formula C24H32O9 ChemAxon inchi InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/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 FQYGGFDZJFIDPU-JRSYHJKYSA-N ChemAxon polar_surface_area 156.91 ChemAxon refractivity 113.55 ChemAxon polarizability 48.42 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 17740 Specdb::CMs 39080 Specdb::CMs 149171 Specdb::MsMs 89988 Specdb::MsMs 89989 Specdb::MsMs 89990 Specdb::MsMs 153045 Specdb::MsMs 153046 Specdb::MsMs 153047 Specdb::MsMs 2250677 Specdb::MsMs 2251712 Specdb::MsMs 3044611 Specdb::MsMs 3044612 Specdb::MsMs 3044613 Specdb::MsMs 3099145 Specdb::MsMs 3099146 Specdb::MsMs 3099147 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 FDB024069 122281 109041 C05504 766 45936