1.0 2016-10-03 18:04:25 UTC 2020-05-11 20:25:00 UTC BMDB0010327 BMDB10327 Dehydroisoandrosterone 3-glucuronide (2R,3S,4S,5R,6R)-6-({2,15-dimethyl-14-oxotetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate C25H36O8 464.555 464.241018119 (2R,3S,4S,5R,6R)-6-({2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (2R,3S,4S,5R,6R)-6-({2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid [H]C12CCC(=O)C1(C)CCC1([H])C2([H])CC=C2CC([H])(CCC12C)O[C@]1([H])O[C@@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C25H36O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-29H,4-11H2,1-2H3,(H,30,31)/t13?,14?,15?,16?,18-,19-,20+,21+,23+,24?,25?/m0/s1 GLONBVCUAVPJFV-BCWCJBSTSA-N Solid logp 2.09 ALOGPS logs -3.21 ALOGPS logp 1.91 ChemAxon pka_strongest_acidic 3.43 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2R,3S,4S,5R,6R)-6-({2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 464.555 ChemAxon mono_mass 464.241018119 ChemAxon smiles [H]C12CCC(=O)C1(C)CCC1([H])C2([H])CC=C2CC([H])(CCC12C)O[C@]1([H])O[C@@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O ChemAxon formula C25H36O8 ChemAxon inchi InChI=1S/C25H36O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-29H,4-11H2,1-2H3,(H,30,31)/t13?,14?,15?,16?,18-,19-,20+,21+,23+,24?,25?/m0/s1 ChemAxon inchikey GLONBVCUAVPJFV-BCWCJBSTSA-N ChemAxon polar_surface_area 133.52 ChemAxon refractivity 116.94 ChemAxon polarizability 49.98 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 1278397 Specdb::MsMs 1278398 Specdb::MsMs 1278399 Specdb::MsMs 1393300 Specdb::MsMs 1393301 Specdb::MsMs 1393302 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