1.0 2011-09-21 00:12:05 UTC 2015-07-21 06:57:09 UTC FDB022320 Taurallocholic acid An ethanesulfonic acid derivative of Cholane. Tauroallocholic acid is 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. [HMDB] Taurallocholate Taurallocholic acid C26H45NO7S 515.703 515.291673489 2-[(4R)-4-[(2S,5R,7R,9R,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid 2-[(4R)-4-[(2S,5R,7R,9R,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethanesulfonic acid 59005-70-8 [H][C@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@H](CCC3C1[C@H](O)C2)[C@H](C)CCC(=O)NCCS(O)(=O)=O InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16-,17-,18-,19?,20?,21-,22+,24?,25+,26-/m1/s1 WBWWGRHZICKQGZ-ZKUTWGMOSA-N belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. Indolyl carboxylic acids and derivatives Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Aromatic heteropolycyclic compounds 3-alkylindoles Amino acids Aralkylamines Azacyclic compounds Benzenoids Carbonyl compounds Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives L-alpha-amino acids Monoalkylamines Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Substituted pyrroles 3-alkylindole Alpha-amino acid Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Heteroaromatic compound Hydrocarbon derivative Indole Indolyl carboxylic acid derivative L-alpha-amino acid Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Pyrrole Substituted pyrrole Common amino acids L-alpha-amino acid erythrose 4-phosphate/phosphoenolpyruvate family amino acid proteinogenic amino acid tryptophan Solid logp 0.79 ALOGPS logs -3.83 ALOGPS solubility 7.71e-02 g/l ALOGPS logp -0.53 ChemAxon pka_strongest_acidic -1.1 ChemAxon pka_strongest_basic 0.28 ChemAxon iupac 2-[(4R)-4-[(2S,5R,7R,9R,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid ChemAxon average_mass 515.703 ChemAxon mono_mass 515.291673489 ChemAxon smiles [H][C@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@H](CCC3C1[C@H](O)C2)[C@H](C)CCC(=O)NCCS(O)(=O)=O ChemAxon formula C26H45NO7S ChemAxon inchi InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16-,17-,18-,19?,20?,21-,22+,24?,25+,26-/m1/s1 ChemAxon inchikey WBWWGRHZICKQGZ-ZKUTWGMOSA-N ChemAxon polar_surface_area 144.16 ChemAxon refractivity 132.19 ChemAxon polarizability 57.61 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20149 Specdb::CMs 37844 Specdb::MsMs 310888 Specdb::MsMs 310889 Specdb::MsMs 310890 Specdb::MsMs 355750 Specdb::MsMs 355751 Specdb::MsMs 355752 HMDB00922 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 Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 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 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