1.0 2016-09-30 22:34:53 UTC 2020-05-11 20:21:20 UTC BMDB0000686 BMDB00686 Isoursodeoxycholic acid (3beta,5beta,7beta)-3,7-Dihydroxycholan-24-Oic acid 3beta,7beta-Dihydroxy-5beta-cholan-24-Oic acid 3beta,7beta-Dihydroxy-5beta-cholanoic acid ISO-ursodeoxycholIC ACID (3b,5b,7b)-3,7-Dihydroxycholan-24-Oate (3b,5b,7b)-3,7-Dihydroxycholan-24-Oic acid (3beta,5beta,7beta)-3,7-Dihydroxycholan-24-Oate (3Β,5β,7β)-3,7-dihydroxycholan-24-Oate (3Β,5β,7β)-3,7-dihydroxycholan-24-Oic acid 3b,7b-Dihydroxy-5b-cholan-24-Oate 3b,7b-Dihydroxy-5b-cholan-24-Oic acid 3beta,7beta-Dihydroxy-5beta-cholan-24-Oate 3Β,7β-dihydroxy-5β-cholan-24-Oate 3Β,7β-dihydroxy-5β-cholan-24-Oic acid 3b,7b-Dihydroxy-5b-cholanoate 3b,7b-Dihydroxy-5b-cholanoic acid 3beta,7beta-Dihydroxy-5beta-cholanoate 3Β,7β-dihydroxy-5β-cholanoate 3Β,7β-dihydroxy-5β-cholanoic acid ISO-ursodeoxycholate Isoursodeoxycholate 3b,7b-Dihydroxy-5b-cholanate 3b,7b-Dihydroxy-5b-cholanic acid 3b-Ursodeoxycholate 3b-Ursodeoxycholic acid 3,7-Dihydroxycholan-24-Oic acid Sodium OF isoursodeoxycholic acid 3beta,7beta-Dihydroxy-5beta-cholanic acid 3beta-Ursodeoxycholic acid 3β,7β-Dihydroxy-5β-cholanic acid 3β-Ursodeoxycholic acid Isoursodeoxycholic acid C24H40O4 392.572 392.292659768 (4R)-4-[(1S,2S,5S,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid (4R)-4-[(1S,2S,5S,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid 78919-26-3 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/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/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1 RUDATBOHQWOJDD-DNMBCGTGSA-N belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 3-beta-hydroxysteroids 7-alpha-hydroxysteroids Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols 3-beta-hydroxysteroid 3-hydroxysteroid 7-alpha-hydroxysteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Dihydroxy bile acid, alcohol, or derivatives Hydrocarbon derivative Hydroxysteroid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Aliphatic homopolycyclic compounds C24 bile acids, alcohols, and derivatives C24 bile acids, alcohols, and derivatives dihydroxy-5beta-cholanic acid Solid logp 3.01 ALOGPS logs -4.30 ALOGPS logp 3.71 ChemAxon pka_strongest_acidic 4.6 ChemAxon pka_strongest_basic -0.54 ChemAxon iupac (4R)-4-[(1S,2S,5S,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid ChemAxon average_mass 392.572 ChemAxon mono_mass 392.292659768 ChemAxon smiles [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O ChemAxon formula C24H40O4 ChemAxon inchi InChI=1S/C24H40O4/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/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1 ChemAxon inchikey RUDATBOHQWOJDD-DNMBCGTGSA-N ChemAxon polar_surface_area 77.76 ChemAxon refractivity 109.27 ChemAxon polarizability 46.72 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 3 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 21872 Specdb::CMs 37696 Specdb::CMs 137578 Specdb::CMs 145312 Specdb::CMs 1072427 Specdb::CMs 1072429 Specdb::CMs 1072431 Specdb::CMs 1072434 Specdb::CMs 1072436 Specdb::CMs 1072438 Specdb::CMs 1072440 Specdb::CMs 1072442 Specdb::CMs 1072444 Specdb::CMs 1072445 Specdb::CMs 1072447 Specdb::CMs 1072449 Specdb::CMs 1072451 Specdb::MsMs 52452 Specdb::MsMs 52453 Specdb::MsMs 52454 Specdb::MsMs 142734 Specdb::MsMs 142735 Specdb::MsMs 142736 Specdb::MsMs 2735489 Specdb::MsMs 2735490 Specdb::MsMs 2735491 Specdb::MsMs 2973084 Specdb::MsMs 2973085 Specdb::MsMs 2973086 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 FDB022182 127601 113205 C17662 43419 Thomas, Hans Guenter. Procedure for the preparation of isoursodeoxychloic acid. Ger. Offen. (1996), 8 pp.