1.0 2016-10-03 18:04:46 UTC 2020-05-11 20:25:14 UTC BMDB0010345 BMDB10345 Aldosterone 18-glucuronide (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{[(2S,14R,15S,16R)-2-(2-hydroxyacetyl)-14-methyl-11-oxo-17-oxapentacyclo[14.2.1.0,.0,.0,]nonadec-9-en-18-yl]oxy}oxane-2-carboxylate C27H36O11 536.574 536.225761979 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2S,14R,15S,16R)-2-(2-hydroxyacetyl)-14-methyl-11-oxo-17-oxapentacyclo[14.2.1.0^{1,5}.0^{6,15}.0^{9,14}]nonadec-9-en-18-yl]oxy}oxane-2-carboxylic acid (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2S,14R,15S,16R)-2-(2-hydroxyacetyl)-14-methyl-11-oxo-17-oxapentacyclo[14.2.1.0^{1,5}.0^{6,15}.0^{9,14}]nonadec-9-en-18-yl]oxy}oxane-2-carboxylic acid [H][C@]12CC3(C([H])(O[C@]4([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)O1)[C@]([H])(CCC3([H])C1([H])CCC3=CC(=O)CC[C@]3(C)[C@@]21[H])C(=O)CO InChI=1S/C27H36O11/c1-26-7-6-12(29)8-11(26)2-3-13-14-4-5-15(16(30)10-28)27(14)9-17(18(13)26)36-25(27)38-24-21(33)19(31)20(32)22(37-24)23(34)35/h8,13-15,17-22,24-25,28,31-33H,2-7,9-10H2,1H3,(H,34,35)/t13?,14?,15-,17-,18-,19+,20+,21-,22+,24+,25?,26+,27?/m1/s1 OMRIQCUHVVBJKI-GYUQYEOYSA-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 Acetals Alpha-hydroxy ketones Beta hydroxy acids and derivatives Carboxylic acids Cyclohexenones Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Oxepanes Polyols Primary alcohols Pyrans Secondary alcohols Tetrahydrofurans 1-o-glucuronide Acetal Alcohol Aliphatic heteropolycyclic compound Alpha-hydroxy ketone Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic ketone Cyclohexenone 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 Oxepane Polyol Primary alcohol Pyran Secondary alcohol Steroid-glucuronide-skeleton Tetrahydrofuran Aliphatic heteropolycyclic compounds Solid logp 0.52 ALOGPS logs -2.51 ALOGPS logp 0.089 ChemAxon pka_strongest_acidic 3.34 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2S,14R,15S,16R)-2-(2-hydroxyacetyl)-14-methyl-11-oxo-17-oxapentacyclo[14.2.1.0^{1,5}.0^{6,15}.0^{9,14}]nonadec-9-en-18-yl]oxy}oxane-2-carboxylic acid ChemAxon average_mass 536.574 ChemAxon mono_mass 536.225761979 ChemAxon smiles [H][C@]12CC3(C([H])(O[C@]4([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)O1)[C@]([H])(CCC3([H])C1([H])CCC3=CC(=O)CC[C@]3(C)[C@@]21[H])C(=O)CO ChemAxon formula C27H36O11 ChemAxon inchi InChI=1S/C27H36O11/c1-26-7-6-12(29)8-11(26)2-3-13-14-4-5-15(16(30)10-28)27(14)9-17(18(13)26)36-25(27)38-24-21(33)19(31)20(32)22(37-24)23(34)35/h8,13-15,17-22,24-25,28,31-33H,2-7,9-10H2,1H3,(H,34,35)/t13?,14?,15-,17-,18-,19+,20+,21-,22+,24+,25?,26+,27?/m1/s1 ChemAxon inchikey OMRIQCUHVVBJKI-GYUQYEOYSA-N ChemAxon polar_surface_area 180.05 ChemAxon refractivity 127.58 ChemAxon polarizability 54.53 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 11 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 6 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1224763 Specdb::MsMs 1224764 Specdb::MsMs 1224765 Specdb::MsMs 1340371 Specdb::MsMs 1340372 Specdb::MsMs 1340373 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