1.0 2016-10-03 18:05:01 UTC 2020-05-11 20:25:24 UTC BMDB0010357 BMDB10357 Tetrahydroaldosterone-3-glucuronide (2S,3S,4R,5R,6R)-3,4,5-Trihydroxy-6-{[(2S,14S,15R,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-methyl-17-oxapentacyclo[14.2.1.0,.0,.0,]nonadecan-11-yl]oxy}oxane-2-carboxylate C27H40O11 540.606 540.257062108 (2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-{[(2S,14S,15R,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-methyl-17-oxapentacyclo[14.2.1.0^{1,5}.0^{6,15}.0^{9,14}]nonadecan-11-yl]oxy}oxane-2-carboxylic acid (2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-{[(2S,14S,15R,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-methyl-17-oxapentacyclo[14.2.1.0^{1,5}.0^{6,15}.0^{9,14}]nonadecan-11-yl]oxy}oxane-2-carboxylic acid [H]C1(O)O[C@@]2([H])CC11[C@]([H])(CCC1([H])C1([H])CCC3([H])CC([H])(CC[C@]3(C)[C@]21[H])O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@@]([H])(O)[C@@]1([H])O)C(=O)CO InChI=1S/C27H40O11/c1-26-7-6-12(36-24-21(32)19(30)20(31)22(38-24)23(33)34)8-11(26)2-3-13-14-4-5-15(16(29)10-28)27(14)9-17(18(13)26)37-25(27)35/h11-15,17-22,24-25,28,30-32,35H,2-10H2,1H3,(H,33,34)/t11?,12?,13?,14?,15-,17+,18+,19-,20+,21-,22+,24-,25?,26+,27?/m1/s1 CGIURIOFMWUPSV-LKYXGHGMSA-N Solid logp -0.06 ALOGPS logs -2.56 ALOGPS logp -0.073 ChemAxon pka_strongest_acidic 3.47 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac (2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-{[(2S,14S,15R,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-methyl-17-oxapentacyclo[14.2.1.0^{1,5}.0^{6,15}.0^{9,14}]nonadecan-11-yl]oxy}oxane-2-carboxylic acid ChemAxon average_mass 540.606 ChemAxon mono_mass 540.257062108 ChemAxon smiles [H]C1(O)O[C@@]2([H])CC11[C@]([H])(CCC1([H])C1([H])CCC3([H])CC([H])(CC[C@]3(C)[C@]21[H])O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@@]([H])(O)[C@@]1([H])O)C(=O)CO ChemAxon formula C27H40O11 ChemAxon inchi InChI=1S/C27H40O11/c1-26-7-6-12(36-24-21(32)19(30)20(31)22(38-24)23(33)34)8-11(26)2-3-13-14-4-5-15(16(29)10-28)27(14)9-17(18(13)26)37-25(27)35/h11-15,17-22,24-25,28,30-32,35H,2-10H2,1H3,(H,33,34)/t11?,12?,13?,14?,15-,17+,18+,19-,20+,21-,22+,24-,25?,26+,27?/m1/s1 ChemAxon inchikey CGIURIOFMWUPSV-LKYXGHGMSA-N ChemAxon polar_surface_area 183.21 ChemAxon refractivity 127.78 ChemAxon polarizability 55.79 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 11 ChemAxon donor_count 6 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 1253974 Specdb::MsMs 1253975 Specdb::MsMs 1253976 Specdb::MsMs 1369189 Specdb::MsMs 1369190 Specdb::MsMs 1369191 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