1.0 2016-10-03 18:04:18 UTC 2020-05-11 20:24:55 UTC BMDB0010321 BMDB10321 3,17-Androstanediol glucuronide 3-alpha-Androstanediol glucuronide Androstane-3,17-diol glucuronide, (3beta,5alpha,17beta)-isomer 3-Hydroxyandrostan-17-yl-glucopyranosiduronic acid 5-alpha-Androstane-3 alpha,17 beta-diol glucuronide Androstane-3,17-diol glucuronide, (3alpha,5beta,17beta)-isomer 3 alpha-Diol g Androstane-3,17-diol glucuronide (1S,2S,5R,7S,10R,11S,14S,15S)-14-Hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid 3,17-Androstanediol glucuronide C25H40O8 468.5803 468.272318256 (1S,2S,5R,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate (1S,2S,5R,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](CC[C@]12C)OC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C25H40O8/c1-24-9-7-13(32-23(31)21-19(28)18(27)20(29)22(30)33-21)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-22,26-30H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17-,18-,19-,20+,21-,22+,24-,25-/m0/s1 TWDCYBTXSUNASK-WGGIPMEBSA-N belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid esters Steroid esters 17-hydroxysteroids Androstane steroids Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acid esters Cyclic alcohols and derivatives Glucuronic acid derivatives Hemiacetals Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Pyrans Secondary alcohols 17-hydroxysteroid Alcohol Aliphatic heteropolycyclic compound Androstane-skeleton Beta-hydroxy acid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Glucuronic acid or derivatives Hemiacetal Hydrocarbon derivative Hydroxy acid Hydroxysteroid Monocarboxylic acid or derivatives Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Pyran Secondary alcohol Steroid ester Aliphatic heteropolycyclic compounds Solid logp 1.53 ALOGPS logs -3.00 ALOGPS logp 1.26 ChemAxon pka_strongest_acidic 11.28 ChemAxon pka_strongest_basic -0.88 ChemAxon iupac (1S,2S,5R,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate ChemAxon average_mass 468.5803 ChemAxon mono_mass 468.272318256 ChemAxon smiles [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](CC[C@]12C)OC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O ChemAxon formula C25H40O8 ChemAxon inchi InChI=1S/C25H40O8/c1-24-9-7-13(32-23(31)21-19(28)18(27)20(29)22(30)33-21)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-22,26-30H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17-,18-,19-,20+,21-,22+,24-,25-/m0/s1 ChemAxon inchikey TWDCYBTXSUNASK-WGGIPMEBSA-N ChemAxon polar_surface_area 136.68 ChemAxon refractivity 116.93 ChemAxon polarizability 51.3 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 7 ChemAxon donor_count 5 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 Specdb::CMs 10791 Specdb::CMs 39445 Specdb::CMs 134117 Specdb::CMs 141851 Specdb::MsMs 43509 Specdb::MsMs 43510 Specdb::MsMs 43511 Specdb::MsMs 151407 Specdb::MsMs 151408 Specdb::MsMs 151409 Specdb::MsMs 2395257 Specdb::MsMs 2395258 Specdb::MsMs 2395259 Specdb::MsMs 2540894 Specdb::MsMs 2540895 Specdb::MsMs 2540896 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 116053 3034755 FDB027473 Beta-D-Glucuronides 172699