1.0 2016-10-03 18:04:51 UTC 2020-05-11 20:25:18 UTC BMDB0010349 BMDB10349 Estradiol-17alpha 3-D-glucuronoside 17alpha-Estradiol 3-glucuronide 17a-Estradiol 3-glucuronide 17Α-estradiol 3-glucuronide Estradiol-17a 3-D-glucuronoside Estradiol-17α 3-D-glucuronoside (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[[(17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]tetrahydropyran-2-carboxylic acid 17a-Estradiol 3-glucosiduronate 17a-Estradiol 3-glucosiduronic acid 17a-Hydroxyestra-1,3,5(10)-trien-3-yl b-D-glucopyranosiduronate 17a-Hydroxyestra-1,3,5(10)-trien-3-yl b-D-glucopyranosiduronic acid 17a-Hydroxyestra-1,3,5(10)-trien-3-yl b-delta-glucopyranosiduronate 17a-Hydroxyestra-1,3,5(10)-trien-3-yl b-delta-glucopyranosiduronic acid 17alpha-Estradiol 3-glucosiduronate 17alpha-Estradiol 3-glucosiduronic acid 17alpha-Hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronate 17alpha-Hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid 17alpha-Hydroxyestra-1,3,5(10)-trien-3-yl beta-delta-glucopyranosiduronate 17alpha-Hydroxyestra-1,3,5(10)-trien-3-yl beta-delta-glucopyranosiduronic acid Estradiol-17a 3-delta-glucuronoside Estradiol-17alpha 3-delta-glucuronoside Estradiol-17alpha 3-D-glucuronoside 17Α-estradiol 3-glucosiduronate 17Α-estradiol 3-glucosiduronic acid C24H32O8 448.5061 448.209718 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14R,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxy}oxane-2-carboxylic acid 17α-estradiol 3-glucuronide [H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3 InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17-,18+,19+,20-,21+,23-,24+/m1/s1 MUOHJTRCBBDUOW-FNUZHIFDSA-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 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 Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenanthrenes and derivatives Phenolic glycosides Polyols Pyrans Secondary alcohols Tetralins 1-o-glucuronide 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 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 Glucuronides steroid glucosiduronic acid Solid logp 1.46 ALOGPS logs -3.11 ALOGPS logp 1.8 ChemAxon pka_strongest_acidic 3.3 ChemAxon pka_strongest_basic -0.88 ChemAxon iupac (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14R,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxy}oxane-2-carboxylic acid ChemAxon average_mass 448.5061 ChemAxon mono_mass 448.209718 ChemAxon smiles [H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3 ChemAxon formula C24H32O8 ChemAxon inchi InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17-,18+,19+,20-,21+,23-,24+/m1/s1 ChemAxon inchikey MUOHJTRCBBDUOW-FNUZHIFDSA-N ChemAxon polar_surface_area 136.68 ChemAxon refractivity 111.92 ChemAxon polarizability 47.43 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 8 ChemAxon donor_count 5 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 22186 Specdb::CMs 39470 Specdb::CMs 147660 Specdb::MsMs 102363 Specdb::MsMs 102364 Specdb::MsMs 102365 Specdb::MsMs 168171 Specdb::MsMs 168172 Specdb::MsMs 168173 Specdb::MsMs 2456310 Specdb::MsMs 2456311 Specdb::MsMs 2456312 Specdb::MsMs 2478994 Specdb::MsMs 2478995 Specdb::MsMs 2478996 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 C04300 10160731 11988264 FDB027501 15822