1.0 2016-09-30 23:09:34 UTC 2020-05-11 20:23:48 UTC BMDB0004482 BMDB04482 2-Methoxyestrone 3-glucuronide 2-Methoxyestrone 3-glucuronide 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. 2-Methoxyestrone 3-glucuronide exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. In cattle, 2-methoxyestrone 3-glucuronide is involved in the metabolic pathway called the estrone metabolism pathway. 2-Methoxyestrone-3-glucuronide 2-Methoxyestrone-3-glucuronoside C24H32O8 448.5061 448.209718 (1S,10R,11S,15S)-4-methoxy-15-methyl-5-{[(2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-one 2-methoxyestrone 3-glucuronide 25577-70-2 [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=CC(OC)=C(O[C@@H]4O[C@H](O)[C@@H](O)[C@H](O)[C@H]4O)C=C3CC[C@@]21[H] InChI=1S/C24H32O8/c1-24-8-7-12-13(15(24)5-6-18(24)25)4-3-11-9-17(16(30-2)10-14(11)12)31-23-21(28)19(26)20(27)22(29)32-23/h9-10,12-13,15,19-23,26-29H,3-8H2,1-2H3/t12-,13+,15-,19-,20-,21+,22-,23+,24-/m0/s1 CLTGLDLWQUZPJU-OOJOVCNMSA-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 17-oxosteroids Acetals Alkyl aryl ethers Anisoles Estrane steroids Hemiacetals Hydrocarbon derivatives Ketones Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenanthrenes and derivatives Phenolic glycosides Polyols Secondary alcohols Tetralins 17-oxosteroid Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Carbonyl group Estrane-skeleton Ether Glycosyl compound Hemiacetal Hydrocarbon derivative Ketone Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxosteroid Phenanthrene Phenolic glycoside Polyol Secondary alcohol Steroidal glycoside Tetralin Aromatic heteropolycyclic compounds Solid melting_point 254.5 °C logp 1.35 ALOGPS logs -3.05 ALOGPS logp 2.15 ChemAxon pka_strongest_acidic 11.22 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (1S,10R,11S,15S)-4-methoxy-15-methyl-5-{[(2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-one ChemAxon average_mass 448.5061 ChemAxon mono_mass 448.209718 ChemAxon smiles [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=CC(OC)=C(O[C@@H]4O[C@H](O)[C@@H](O)[C@H](O)[C@H]4O)C=C3CC[C@@]21[H] ChemAxon formula C24H32O8 ChemAxon inchi InChI=1S/C24H32O8/c1-24-8-7-12-13(15(24)5-6-18(24)25)4-3-11-9-17(16(30-2)10-14(11)12)31-23-21(28)19(26)20(27)22(29)32-23/h9-10,12-13,15,19-23,26-29H,3-8H2,1-2H3/t12-,13+,15-,19-,20-,21+,22-,23+,24-/m0/s1 ChemAxon inchikey CLTGLDLWQUZPJU-OOJOVCNMSA-N ChemAxon polar_surface_area 125.68 ChemAxon refractivity 112.76 ChemAxon polarizability 47.84 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge 0 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 Estrone Metabolism SMP0087272 Specdb::CMs 23744 Specdb::CMs 38763 Specdb::MsMs 80412 Specdb::MsMs 80413 Specdb::MsMs 80414 Specdb::MsMs 141282 Specdb::MsMs 141283 Specdb::MsMs 141284 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 FDB023375 17216256 22833612 7062