1.0 2020-02-10 19:48:08 UTC 2020-03-13 17:47:21 UTC BMDB0063731 BMDB63731 19-Norandrosterone 3-glucuronide (3S,6R)-3,4,5-Trihydroxy-6-{[(1R,2S,5R,7R,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0,.0,]heptadecan-5-yl]oxy}oxane-2-carboxylate (3S,6R)-3,4,5-Trihydroxy-6-{[(1R,2S,5R,7R,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}oxane-2-carboxylate C24H36O8 452.544 452.241018119 (3S,6R)-3,4,5-trihydroxy-6-{[(1R,2S,5R,7R,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}oxane-2-carboxylic acid (3S,6R)-3,4,5-trihydroxy-6-{[(1R,2S,5R,7R,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}oxane-2-carboxylic acid [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@]([H])(CC[C@]12[H])O[C@]1([H])OC([H])(C(O)=O)[C@@]([H])(O)C([H])(O)C1([H])O InChI=1S/C24H36O8/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/h11-16,18-21,23,26-28H,2-10H2,1H3,(H,29,30)/t11-,12-,13+,14-,15-,16+,18?,19+,20?,21?,23-,24+/m1/s1 JGNAYBFRYHOLMC-QJOJGNLZSA-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-oxosteroids Acetals Beta hydroxy acids and derivatives Carboxylic acids Estrane steroids Hydrocarbon derivatives Ketones Monocarboxylic acids and derivatives Monosaccharides O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Pyrans Secondary alcohols 1-o-glucuronide 17-oxosteroid Acetal Alcohol Aliphatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Estrane-skeleton Glucuronic acid or derivatives Glycosyl compound 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 logp 1.48 ALOGPS logs -3.08 ALOGPS logp 2.02 ChemAxon pka_strongest_acidic 3.55 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (3S,6R)-3,4,5-trihydroxy-6-{[(1R,2S,5R,7R,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}oxane-2-carboxylic acid ChemAxon average_mass 452.544 ChemAxon mono_mass 452.241018119 ChemAxon smiles [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@]([H])(CC[C@]12[H])O[C@]1([H])OC([H])(C(O)=O)[C@@]([H])(O)C([H])(O)C1([H])O ChemAxon formula C24H36O8 ChemAxon inchi InChI=1S/C24H36O8/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/h11-16,18-21,23,26-28H,2-10H2,1H3,(H,29,30)/t11-,12-,13+,14-,15-,16+,18?,19+,20?,21?,23-,24+/m1/s1 ChemAxon inchikey JGNAYBFRYHOLMC-QJOJGNLZSA-N ChemAxon polar_surface_area 133.52 ChemAxon refractivity 111.61 ChemAxon polarizability 48.76 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::MsMs 1315840 Specdb::MsMs 1315841 Specdb::MsMs 1315842 Specdb::MsMs 1430305 Specdb::MsMs 1430306 Specdb::MsMs 1430307