1.0 2016-09-30 22:31:17 UTC 2020-05-11 20:20:58 UTC BMDB0000476 BMDB00476 3-Oxo-4,6-choladienoic acid 3-oxo-4,6-Choladienoate 3-oxo-4,6-Choladien-24-Oate 3-oxo-4,6-Choladien-24-Oic acid 3-Oxochola-4,6-dien-24-Oate (4R)-4-[(1S,2R,10S,11S,14R,15R)-2,15-Dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-14-yl]pentanoate 3-oxo-4,6-Choladienoic acid C24H34O3 370.525 370.250794954 (4R)-4-[(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-14-yl]pentanoic acid 3-oxo-4,6-choladienoic acid 88179-71-9 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C InChI=1S/C24H34O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,14-15,18-21H,4,7-13H2,1-3H3,(H,26,27)/t15-,18+,19-,20+,21+,23+,24-/m1/s1 CREVIXFSUWYGRJ-IHMUCKAYSA-N belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Bile acids, alcohols and derivatives 3-oxosteroids Carboxylic acids Cyclohexenones Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides 3-oxosteroid Aliphatic homopolycyclic compound Bile acid, alcohol, or derivatives Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic ketone Cyclohexenone Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Aliphatic homopolycyclic compounds C24 bile acids, alcohols, and derivatives Solid logp 4.19 ALOGPS logs -5.56 ALOGPS logp 4.82 ChemAxon pka_strongest_acidic 4.81 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac (4R)-4-[(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-14-yl]pentanoic acid ChemAxon average_mass 370.525 ChemAxon mono_mass 370.250794954 ChemAxon smiles [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C ChemAxon formula C24H34O3 ChemAxon inchi InChI=1S/C24H34O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,14-15,18-21H,4,7-13H2,1-3H3,(H,26,27)/t15-,18+,19-,20+,21+,23+,24-/m1/s1 ChemAxon inchikey CREVIXFSUWYGRJ-IHMUCKAYSA-N ChemAxon polar_surface_area 54.37 ChemAxon refractivity 108.6 ChemAxon polarizability 43.86 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 24639 Specdb::CMs 37555 Specdb::CMs 174353 Specdb::CMs 1063180 Specdb::CMs 1063181 Specdb::CMs 1063183 Specdb::MsMs 320572 Specdb::MsMs 320573 Specdb::MsMs 320574 Specdb::MsMs 367960 Specdb::MsMs 367961 Specdb::MsMs 367962 Specdb::MsMs 2369412 Specdb::MsMs 2369413 Specdb::MsMs 2369414 Specdb::MsMs 2568789 Specdb::MsMs 2568790 Specdb::MsMs 2568791 Gallbladder 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 Intestine 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 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 FDB022063 4447080 5283992 88112 5463 Takehara, Jun; Fujiwara, Naoya; Endou, Kyouko; Kawai, Junya; Hosokawa, Akemi; Sumitani, Naoko. Process for production of steroids. PCT Int. Appl. (2007), 138pp.