1.0 2016-09-30 22:28:33 UTC 2020-05-11 20:08:14 UTC BMDB0000320 BMDB00320 3a,4b,7a-Trihydroxy-5b-cholanoic acid 3a,4b,7a-Trihydroxy-5b-cholanoate 3,4,7-Trihydroxycholanoate 3,4,7-Trihydroxycholanoic acid 3a,4b,7a-Trihydroxy-5b-cholan-24-Oate 3a,4b,7a-Trihydroxy-5b-cholan-24-Oic acid 3alpha,4beta,7alpha-Trihydroxy-5beta-cholan-24-Oate 3alpha,4beta,7alpha-Trihydroxy-5beta-cholan-24-Oic acid 3alpha,4beta,7alpha-Trihydroxy-5beta-cholanoate 3alpha,4beta,7alpha-Trihydroxy-5beta-cholanoic acid 3 alpha,4 beta,7 alpha-Trihydroxy-5 beta-cholanoic acid 3,4,7-TCOA (4S)-4-[(1S,2R,5R,6R,7S,9R,10S,11S,15R)-5,6,9-Trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate C24H40O5 408.5714 408.28757439 (4S)-4-[(1S,2R,5R,6R,7S,9R,10S,11S,15R)-5,6,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid 3,4,7-trihydroxycholanoic acid 117590-81-5 [H][C@@]12CCC([C@@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])[C@@H](O)[C@H](O)CC[C@]12C InChI=1S/C24H40O5/c1-13(4-7-20(27)28)14-5-6-15-21-16(8-10-23(14,15)2)24(3)11-9-18(25)22(29)17(24)12-19(21)26/h13-19,21-22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14?,15-,16-,17+,18+,19+,21-,22+,23+,24+/m0/s1 AIHWGPJJINPTRP-VSASKLEVSA-N belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Trihydroxy bile acids, alcohols and derivatives 3-alpha-hydroxysteroids 7-hydroxysteroids Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Polyols Secondary alcohols 3-alpha-hydroxysteroid 3-hydroxysteroid 4-hydroxysteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Hydrocarbon derivative Hydroxysteroid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Polyol Secondary alcohol Trihydroxy bile acid, alcohol, or derivatives Aliphatic homopolycyclic compounds Solid logp 2.11 ALOGPS logs -3.78 ALOGPS logp 2.72 ChemAxon pka_strongest_acidic 4.6 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac (4S)-4-[(1S,2R,5R,6R,7S,9R,10S,11S,15R)-5,6,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid ChemAxon average_mass 408.5714 ChemAxon mono_mass 408.28757439 ChemAxon smiles [H][C@@]12CCC([C@@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])[C@@H](O)[C@H](O)CC[C@]12C ChemAxon formula C24H40O5 ChemAxon inchi InChI=1S/C24H40O5/c1-13(4-7-20(27)28)14-5-6-15-21-16(8-10-23(14,15)2)24(3)11-9-18(25)22(29)17(24)12-19(21)26/h13-19,21-22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14?,15-,16-,17+,18+,19+,21-,22+,23+,24+/m0/s1 ChemAxon inchikey AIHWGPJJINPTRP-VSASKLEVSA-N ChemAxon polar_surface_area 97.99 ChemAxon refractivity 110.56 ChemAxon polarizability 47.05 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 4 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::MsMs 23915 Specdb::MsMs 23916 Specdb::MsMs 23917 Specdb::MsMs 30713 Specdb::MsMs 30714 Specdb::MsMs 30715 Specdb::MsMs 2820012 Specdb::MsMs 2820013 Specdb::MsMs 2820014 Specdb::MsMs 2889649 Specdb::MsMs 2889650 Specdb::MsMs 2889651 Specdb::CMs 9608 Specdb::CMs 37428 Specdb::CMs 167928 Specdb::CMs 1058327 Specdb::CMs 1058329 Specdb::CMs 1058332 Specdb::CMs 1058334 Specdb::CMs 1058336 Specdb::CMs 1058338 Specdb::CMs 1058340 Specdb::CMs 1058342 Specdb::CMs 1058344 Specdb::CMs 1058346 Specdb::CMs 1058347 Specdb::CMs 1058350 Specdb::CMs 1058352 Specdb::CMs 1058353 Specdb::CMs 1058356 Specdb::CMs 1058358 Specdb::CMs 1058360 Specdb::CMs 1058362 Specdb::CMs 1058364 Specdb::CMs 1058366 Specdb::CMs 1058367 Specdb::CMs 1058370 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 FDB021946 53477681 5309 Dumaswala R; Setchell K D; Zimmer-Nechemias L; Iida T; Goto J; Nambara T Identification of 3 alpha,4 beta,7 alpha-trihydroxy-5 beta-cholanoic acid in human bile: reflection of a new pathway in bile acid metabolism in humans. Journal of lipid research (1989), 30(6), 847-56.