1.0 2016-09-30 23:20:20 UTC 2020-05-11 20:24:36 UTC BMDB0006203 BMDB06203 5-alpha-Dihydrotestosterone glucuronide (5alpha,17beta)-3-Oxoandrostan-17-yl beta-D-glucopyranosiduronic acid 17beta-Hydroxy-5alpha-androstan-3-one glucuronide 5alpha-Dihydrotestosterone 17-(beta-D-glucuronide) 5alpha-Dihydrotestosterone 17-beta-glucuronide 5alpha-Dihydrotestosterone 17-O-(beta-D-glucuronic acid) 5alpha-Dihydrotestosterone glucuronide 5alpha-Dihydrotestosterone-17g Dihydrotestosterone 17-glucuronide Dihydrotestosterone glucuronide Stanolone 17-glucuronide Stanolone glucuronate (5a,17b)-3-Oxoandrostan-17-yl b-D-glucopyranosiduronate (5a,17b)-3-Oxoandrostan-17-yl b-D-glucopyranosiduronic acid (5alpha,17beta)-3-Oxoandrostan-17-yl beta-D-glucopyranosiduronate (5Α,17β)-3-oxoandrostan-17-yl β-D-glucopyranosiduronate (5Α,17β)-3-oxoandrostan-17-yl β-D-glucopyranosiduronic acid 17b-Hydroxy-5a-androstan-3-one glucuronide 17Β-hydroxy-5α-androstan-3-one glucuronide 5a-Dihydrotestosterone 17-(b-D-glucuronide) 5Α-dihydrotestosterone 17-(β-D-glucuronide) 5a-Dihydrotestosterone 17-b-glucuronide 5Α-dihydrotestosterone 17-β-glucuronide 5a-Dihydrotestosterone 17-O-(b-D-glucuronate) 5a-Dihydrotestosterone 17-O-(b-D-glucuronic acid) 5alpha-Dihydrotestosterone 17-O-(beta-D-glucuronate) 5Α-dihydrotestosterone 17-O-(β-D-glucuronate) 5Α-dihydrotestosterone 17-O-(β-D-glucuronic acid) 5a-Dihydrotestosterone glucuronide 5Α-dihydrotestosterone glucuronide 5a-Dihydrotestosterone-17g 5Α-dihydrotestosterone-17g Stanolone glucuronic acid 5-a-Dihydrotestosterone glucuronide 5-Α-dihydrotestosterone glucuronide Dihydrotestosterone glucuronide, (5beta,17beta)-isomer Dihydrotestosterone diglucuronide C25H38O8 466.5644 466.256668192 (2S,3S,4S,5R,6R)-6-{[(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6R)-6-{[(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 42037-24-1 [H][C@@]12CC[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])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C InChI=1S/C25H38O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h12,14-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1 CLQMBSSRTBUNDV-CPKOJWPQSA-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 3-oxo-5-alpha-steroids Acetals Androgens and derivatives Beta hydroxy acids and derivatives Carboxylic acids Cyclic ketones Hexoses Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Pyrans Secondary alcohols 1-o-glucuronide 3-oxo-5-alpha-steroid 3-oxosteroid Acetal Alcohol Aliphatic heteropolycyclic compound Androgen-skeleton Androstane-skeleton Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic ketone Glucuronic acid or derivatives Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydroxy acid Ketone Monocarboxylic acid or derivatives Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxosteroid Polyol Pyran Secondary alcohol Steroid-glucuronide-skeleton Aliphatic heteropolycyclic compounds Glucuronides Solid logp 2.10 ALOGPS logs -3.15 ALOGPS logp 1.96 ChemAxon pka_strongest_acidic 3.63 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6R)-6-{[(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 466.5644 ChemAxon mono_mass 466.256668192 ChemAxon smiles [H][C@@]12CC[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])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C ChemAxon formula C25H38O8 ChemAxon inchi InChI=1S/C25H38O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h12,14-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1 ChemAxon inchikey CLQMBSSRTBUNDV-CPKOJWPQSA-N ChemAxon polar_surface_area 133.52 ChemAxon refractivity 115.88 ChemAxon polarizability 50.03 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 8 ChemAxon donor_count 4 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 22010 Specdb::CMs 38963 Specdb::CMs 173148 Specdb::MsMs 103089 Specdb::MsMs 103090 Specdb::MsMs 103091 Specdb::MsMs 169035 Specdb::MsMs 169036 Specdb::MsMs 169037 Specdb::MsMs 2353075 Specdb::MsMs 2353076 Specdb::MsMs 2353077 Specdb::MsMs 2585587 Specdb::MsMs 2585588 Specdb::MsMs 2585589 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 24850129 44263365 FDB023835 2423365 89417