1.0 2016-09-30 22:31:09 UTC 2020-05-11 20:20:57 UTC BMDB0000467 BMDB00467 Nutriacholic acid Nutriacholate 3a-Hydroxy-7-oxo-5b-cholanoate 3a-Hydroxy-7-oxo-5b-cholanoic acid 5b-Cholanic acid-3a-ol-7-one 7-Ketochenodeoxycholate 7-Ketochenodeoxycholic acid 7-Ketolithocholate 7-Ketolithocholic acid 7-oxo-3a-Hydroxycholan-24-Oate 7-oxo-3a-Hydroxycholan-24-Oic acid 7-Oxolithocholate 7-Oxolithocholic acid 3 alpha-Hydroxy-7-keto-5 beta-cholanoate 3 alpha-Ol-7-one-5 beta-cholanoic acid 7-Ketolithocholic acid, (3beta,5alpha)-isomer (4S)-4-[(1S,2S,5R,7S,10R,11S,15R)-5-Hydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate C24H38O4 390.5561 390.277009704 (4S)-4-[(1S,2S,5R,7S,10R,11S,15R)-5-hydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid (4S)-4-[(1S,2S,5R,7S,10R,11S,15R)-5-hydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid 4651-67-6 [H][C@@]12CCC([C@@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(=O)C[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17?,18-,19-,22-,23-,24+/m0/s1 DXOCDBGWDZAYRQ-QPVZPPSOSA-N belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Monohydroxy bile acids, alcohols and derivatives 3-alpha-hydroxysteroids 7-oxosteroids Carboxylic acids Cyclic alcohols and derivatives Hydrocarbon derivatives Ketones Monocarboxylic acids and derivatives Organic oxides Secondary alcohols 3-alpha-hydroxysteroid 3-hydroxysteroid 7-oxosteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Hydrocarbon derivative Hydroxysteroid Ketone Monocarboxylic acid or derivatives Monohydroxy bile acid, alcohol, or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Secondary alcohol Aliphatic homopolycyclic compounds Solid logp 3.52 ALOGPS logs -4.47 ALOGPS logp 4.1 ChemAxon pka_strongest_acidic 4.56 ChemAxon pka_strongest_basic -1.3 ChemAxon iupac (4S)-4-[(1S,2S,5R,7S,10R,11S,15R)-5-hydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid ChemAxon average_mass 390.5561 ChemAxon mono_mass 390.277009704 ChemAxon smiles [H][C@@]12CCC([C@@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(=O)C[C@]2([H])C[C@H](O)CC[C@]12C ChemAxon formula C24H38O4 ChemAxon inchi InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17?,18-,19-,22-,23-,24+/m0/s1 ChemAxon inchikey DXOCDBGWDZAYRQ-QPVZPPSOSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 108.35 ChemAxon polarizability 44.94 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 2 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::NmrOneD 1382 Specdb::NmrTwoD 1326 Specdb::MsMs 677 Specdb::MsMs 678 Specdb::MsMs 679 Specdb::MsMs 312178 Specdb::MsMs 312179 Specdb::MsMs 312180 Specdb::MsMs 357364 Specdb::MsMs 357365 Specdb::MsMs 357366 Specdb::MsMs 2472672 Specdb::MsMs 2472673 Specdb::MsMs 2472674 Specdb::MsMs 2490084 Specdb::MsMs 2490085 Specdb::MsMs 2490086 Specdb::CMs 20732 Specdb::CMs 37551 Specdb::CMs 153619 Specdb::CMs 1063055 Specdb::CMs 1063057 Specdb::CMs 1063059 Specdb::CMs 1063061 Specdb::CMs 1063063 Specdb::CMs 1063065 Specdb::CMs 1063067 Specdb::CMs 1063069 Specdb::CMs 1063071 Specdb::CMs 1063073 Specdb::CMs 1063075 Specdb::CMs 1063077 Specdb::CMs 1063079 Specdb::CMs 1063081 Specdb::CMs 1063083 Specdb::CMs 1063085 Specdb::CMs 1063087 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 59651435 FDB022059 53477693 5454 Kimura, Noriyuki; Mikami, Kazutoshi; Iwase, Mitsuyoshi. 3a,7b-Dihydroxy-5b-cholanic acid. Jpn. Kokai Tokkyo Koho (1985), 3 pp.