1.0 2016-10-03 18:04:32 UTC 2020-05-11 20:25:05 UTC BMDB0010333 BMDB10333 Estriol-17-glucuronide (16alpha,17beta)-3,16-Dihydroxyestra-1,3,5(10)-trien-17-yl beta-D-glucopyranosiduronic acid (16alpha,17beta)-3,16-Dihydroxyestra-1,3,5(10)-trien-17-yl beta-delta-glucopyranosiduronic acid 17beta-(beta-D-Glucopyranuronosyloxy)estra-1,3,5(10)-triene-3,16alpha-diol 17beta-(beta-delta-Glucopyranuronosyloxy) estra-1,3,5(10)-triene-3,16alpha-diol 17beta-(beta-delta-Glucopyranuronosyloxy)estra-1,3,5(10)-triene-3,16alpha-diol 3,16alpha-Dihydroxyestra-1,3,5(10)-trien-17beta-yl glucopyranosiduronic acid beta-D-Glucopyranosiduronic acid derivative OF estrane beta-delta-Glucopyranosiduronic acid derivative OF estrane Estriol 17-glucuronide Estriol 17beta-(beta-D-glucuronide) Estriol 17beta-glucuronide Estriol 17beta-monoglucuronide 16-a,17-b-Estriol 17-b-D-glucuronide 16-Α,17-β-estriol 17-β-D-glucuronide Estriol 17β-(β-D-glucuronide) Estriol 17beta-(β-D-glucuronide) 16Α,17β-estriol 17-(β-D-glucuronide) 16alpha,17beta-Estriol 17-(beta-D-glucuronide) 16-alpha,17-beta-Estriol 17-beta-D-glucuronide C24H32O9 464.511 464.20463261 (2S,3S,4S,5R,6R)-6-{[(1S,10R,11S,13R,14R,15S)-5,13-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6R)-6-{[(1S,10R,11S,13R,14R,15S)-5,13-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 7219-89-8 [H][C@@]12C[C@@H](O)[C@H](O[C@]3([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)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 CZGFLAQOJPXVRV-FLVROIOLSA-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 16-alpha-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 16-alpha-hydroxysteroid 16-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 1.22 ChemAxon pka_strongest_acidic 3.55 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac (2S,3S,4S,5R,6R)-6-{[(1S,10R,11S,13R,14R,15S)-5,13-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 464.511 ChemAxon mono_mass 464.20463261 ChemAxon smiles [H][C@@]12C[C@@H](O)[C@H](O[C@]3([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 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(26)21(24)33-23-19(29)17(27)18(28)20(32-23)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 CZGFLAQOJPXVRV-FLVROIOLSA-N ChemAxon polar_surface_area 156.91 ChemAxon refractivity 113.55 ChemAxon polarizability 48.3 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::MsMs 1218409 Specdb::MsMs 1218410 Specdb::MsMs 1218411 Specdb::MsMs 2740399 Specdb::MsMs 2740400 Specdb::MsMs 2740401 Specdb::MsMs 2937871 Specdb::MsMs 2937872 Specdb::MsMs 2937873 Specdb::CMs 130878 Specdb::CMs 138612 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 FDB027485 4445190 5281904 C11346