1.0 2016-09-30 23:00:52 UTC 2020-05-11 20:23:19 UTC BMDB0002579 BMDB02579 Glycochenodeoxycholic acid 3-glucuronide Glycochenodeoxycholate 3-glucuronide (2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,10R,11S,15R)-14-[(2R)-4-[(carboxymethyl)-C-hydroxycarbonimidoyl]butan-2-yl]-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate C32H51NO11 625.756 625.346211466 (2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,10R,11S,15R)-14-[(2R)-4-[(carboxymethyl)-C-hydroxycarbonimidoyl]butan-2-yl]-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,10R,11S,15R)-14-[(2R)-4-(carboxymethyl-C-hydroxycarbonimidoyl)butan-2-yl]-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid [H][C@@](C)(CCC(O)=NCC(O)=O)C1([H])CC[C@@]2([H])[C@]3([H])C([H])(O)C[C@]4([H])C[C@@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C32H51NO11/c1-15(4-7-22(35)33-14-23(36)37)18-5-6-19-24-20(9-11-32(18,19)3)31(2)10-8-17(12-16(31)13-21(24)34)43-30-27(40)25(38)26(39)28(44-30)29(41)42/h15-21,24-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42)/t15-,16+,17-,18?,19+,20+,21?,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1 ABFZMYIIUREPLL-UJTPFOFVSA-N Solid logp 1.99 ALOGPS logs -3.75 ALOGPS logp 1.75 ChemAxon pka_strongest_acidic 3.33 ChemAxon pka_strongest_basic 1.9 ChemAxon iupac (2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,10R,11S,15R)-14-[(2R)-4-[(carboxymethyl)-C-hydroxycarbonimidoyl]butan-2-yl]-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 625.756 ChemAxon mono_mass 625.346211466 ChemAxon smiles [H][C@@](C)(CCC(O)=NCC(O)=O)C1([H])CC[C@@]2([H])[C@]3([H])C([H])(O)C[C@]4([H])C[C@@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O ChemAxon formula C32H51NO11 ChemAxon inchi InChI=1S/C32H51NO11/c1-15(4-7-22(35)33-14-23(36)37)18-5-6-19-24-20(9-11-32(18,19)3)31(2)10-8-17(12-16(31)13-21(24)34)43-30-27(40)25(38)26(39)28(44-30)29(41)42/h15-21,24-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42)/t15-,16+,17-,18?,19+,20+,21?,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1 ChemAxon inchikey ABFZMYIIUREPLL-UJTPFOFVSA-N ChemAxon polar_surface_area 206.57 ChemAxon refractivity 154.88 ChemAxon polarizability 67.89 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 12 ChemAxon donor_count 7 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 5 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1255159 Specdb::MsMs 1255160 Specdb::MsMs 1255161 Specdb::MsMs 1370347 Specdb::MsMs 1370348 Specdb::MsMs 1370349 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