1.0 2011-09-21 00:06:42 UTC 2015-07-21 06:56:55 UTC FDB021995 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid A bile acid. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid is an uncommon bile acid with OH groups at C-3, 6, 7, and 12 positions. (High-performance liquid chromatography of bile acids. Effect of hydroxyl groups at C-3, 6, 7 and 12 on bile acid mobility. Batta, Ashok K.; Aggarwal, Suresht K.; Salen, Gerald. New Jersey Med. Sch., Univ. Med. Dent., Newark, NJ, USA. Journal of Liquid Chromatography (1992), 15(3), 467-78.) [HMDB] 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoate 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid C24H40O6 424.5708 424.282489012 (4R)-4-[(1S,2R,5R,7R,8S,9R,10R,11S,14R,15R,16R)-5,8,9,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid (4R)-4-[(1S,2R,5R,7R,8S,9R,10R,11S,14R,15R,16R)-5,8,9,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid 140852-41-1 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@H](O)C[C@@]1([H])[C@@]2([H])[C@@H](O)[C@@H](O)[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14-,15+,16+,17+,18-,20+,21+,22-,23-,24-/m1/s1 COCMFMBNEAMQMA-XEGXWRQYSA-N belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. Tetrahydroxy bile acids, alcohols and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Aliphatic homopolycyclic compounds 12-hydroxysteroids 3-alpha-hydroxysteroids 6-hydroxysteroids 7-alpha-hydroxysteroids Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Polyols Secondary alcohols 12-hydroxysteroid 3-alpha-hydroxysteroid 3-hydroxysteroid 6-hydroxysteroid 7-alpha-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 Tetrahydroxy bile acid, alcohol, or derivatives C24 bile acids, alcohols, and derivatives Solid logp 1.33 ALOGPS logs -2.92 ALOGPS solubility 5.12e-01 g/l ALOGPS logp 1.49 ChemAxon pka_strongest_acidic 4.48 ChemAxon pka_strongest_basic -0.4 ChemAxon iupac (4R)-4-[(1S,2R,5R,7R,8S,9R,10R,11S,14R,15R,16R)-5,8,9,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid ChemAxon average_mass 424.5708 ChemAxon mono_mass 424.282489012 ChemAxon smiles [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@H](O)C[C@@]1([H])[C@@]2([H])[C@@H](O)[C@@H](O)[C@]2([H])C[C@H](O)CC[C@]12C ChemAxon formula C24H40O6 ChemAxon inchi InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14-,15+,16+,17+,18-,20+,21+,22-,23-,24-/m1/s1 ChemAxon inchikey COCMFMBNEAMQMA-XEGXWRQYSA-N ChemAxon polar_surface_area 118.22 ChemAxon refractivity 112.07 ChemAxon polarizability 47.9 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18655 Specdb::CMs 37479 Specdb::CMs 167393 Specdb::CMs 1059936 Specdb::CMs 1059938 Specdb::CMs 1059940 Specdb::CMs 1059942 Specdb::CMs 1059944 Specdb::CMs 1059946 Specdb::CMs 1059948 Specdb::CMs 1059950 Specdb::CMs 1059952 Specdb::CMs 1059954 Specdb::CMs 1059956 Specdb::CMs 1059959 Specdb::CMs 1059961 Specdb::CMs 1059963 Specdb::CMs 1059965 Specdb::CMs 1059967 Specdb::CMs 1059969 Specdb::CMs 1059971 Specdb::CMs 1059973 Specdb::CMs 1059976 Specdb::CMs 1059978 Specdb::CMs 1059980 Specdb::MsMs 307408 Specdb::MsMs 307409 Specdb::MsMs 307410 Specdb::MsMs 351349 Specdb::MsMs 351350 Specdb::MsMs 351351 Specdb::MsMs 3053636 Specdb::MsMs 3053637 Specdb::MsMs 3053638 Specdb::MsMs 3116610 Specdb::MsMs 3116611 Specdb::MsMs 3116612 HMDB00377 #<Reference:0x00005636d2763900> #<Reference:0x00005636d2763428> Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columba 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 Animal Capra aegagrus hircus 9925 Domestic pig Type 1 Animal Sus scrofa domesticus 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus cuniculus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus hemionus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823