1.0 2016-09-30 22:34:32 UTC 2020-05-11 20:21:19 UTC BMDB0000664 BMDB00664 Isohyodeoxycholic acid Isohyodeoxycholate 3b,6a-Dihydroxy-5b-cholan-24-Oate 3b,6a-Dihydroxy-5b-cholan-24-Oic acid 3b,6a-Dihydroxy-5b-cholanoate 3b,6a-Dihydroxy-5b-cholanoic acid b-Hyodeoxycholate b-Hyodeoxycholic acid beta-Hyodeoxycholate beta-Hyodeoxycholic acid Isohydroxycholate C24H40O4 392.572 392.292659768 (4R)-4-[(1S,2R,5S,7R,8S,10S,11S,14R,15R)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid (4R)-4-[(1S,2R,5S,7R,8S,10S,11S,14R,15R)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid 570-84-3 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](O)[C@]2([H])C[C@@H](O)CC[C@]12C InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1 DGABKXLVXPYZII-MMTMODRTSA-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 6-hydroxysteroids Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols 3-beta-hydroxysteroid 3-hydroxysteroid 6-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 Solid logp 2.98 ALOGPS logs -4.42 ALOGPS logp 3.71 ChemAxon pka_strongest_acidic 4.79 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac (4R)-4-[(1S,2R,5S,7R,8S,10S,11S,14R,15R)-5,8-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@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](O)[C@]2([H])C[C@@H](O)CC[C@]12C ChemAxon formula C24H40O4 ChemAxon inchi InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1 ChemAxon inchikey DGABKXLVXPYZII-MMTMODRTSA-N ChemAxon polar_surface_area 77.76 ChemAxon refractivity 109.27 ChemAxon polarizability 46.63 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::MsMs 301900 Specdb::MsMs 301901 Specdb::MsMs 301902 Specdb::MsMs 344506 Specdb::MsMs 344507 Specdb::MsMs 344508 Specdb::MsMs 2436676 Specdb::MsMs 2436677 Specdb::MsMs 2436678 Specdb::MsMs 2528532 Specdb::MsMs 2528533 Specdb::MsMs 2528534 Specdb::CMs 16206 Specdb::CMs 37681 Specdb::CMs 164344 Specdb::CMs 1072242 Specdb::CMs 1072244 Specdb::CMs 1072247 Specdb::CMs 1072249 Specdb::CMs 1072251 Specdb::CMs 1072253 Specdb::CMs 1072255 Specdb::CMs 1072257 Specdb::CMs 1072260 Specdb::CMs 1072262 Specdb::CMs 1072264 Specdb::CMs 1072266 Specdb::CMs 1072267 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 FDB022170 4446910 5283822 5634 Lida, Takashi; Momose, Toshiaki; Tamura, Toshitake; Matsumoto, Taro; Chang, Frederic C.; Goto, Junichi; Nambara, Toshio. Potential bile acid metabolites. 13. Improved routes to 3b,6b- and 3b,6a-dihydroxy-5b-cholanoic acids. Journal of Lipid Research (1988), 29(2), 165-71.