1.0 2010-04-08 22:09:54 UTC 2025-11-18 23:32:15 UTC FDB011937 Sodium taurocholate Emulsifier in foods Sodium taurocholate Taurocholic acid, sodium salt C26H44NNaO7S 537.685 537.273618132 sodium 2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentanamido)ethane-1-sulfonate sodium 2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentanamido)ethanesulfonate 145-42-6 [Na+].CC(CCC(=O)NCCS([O-])(=O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C InChI=1S/C26H45NO7S.Na/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);/q;+1/p-1 JAJWGJBVLPIOOH-UHFFFAOYSA-M belongs to the class of organic compounds known as taurinated bile acids and derivatives. These are bile acid derivatives containing a taurine conjugated to the bile acid moiety. Taurinated bile acids and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Aliphatic homopolycyclic compounds 12-hydroxysteroids 3-hydroxysteroids 7-hydroxysteroids Alkanesulfonic acids Carbonyl compounds Cyclic alcohols and derivatives Hydrocarbon derivatives N-acyl amines Organic oxides Organic sodium salts Organonitrogen compounds Organopnictogen compounds Organosulfonic acids Polyols Secondary alcohols Secondary carboxylic acid amides Sulfonyls Trihydroxy bile acids, alcohols and derivatives 12-hydroxysteroid 3-hydroxysteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Alkanesulfonic acid Carbonyl group Carboxamide group Carboxylic acid derivative Cyclic alcohol Fatty acyl Fatty amide Hydrocarbon derivative Hydroxy bile acid, alcohol, or derivatives Hydroxysteroid N-acyl-amine Organic alkali metal salt Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organic sodium salt Organic sulfonic acid or derivatives Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfonic acid Organosulfonic acid or derivatives Organosulfur compound Polyol Secondary alcohol Secondary carboxylic acid amide Sulfonyl Taurinated bile acid Trihydroxy bile acid, alcohol, or derivatives logp 2.28 ALOGPS logs -3.82 ALOGPS solubility 8.14e-02 g/l ALOGPS melting_point Mp 235° (+ 2H2O) logp -0.53 ChemAxon pka_strongest_acidic -1.1 ChemAxon pka_strongest_basic 0.28 ChemAxon iupac sodium 2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentanamido)ethane-1-sulfonate ChemAxon average_mass 537.685 ChemAxon mono_mass 537.273618132 ChemAxon smiles [Na+].CC(CCC(=O)NCCS([O-])(=O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C ChemAxon formula C26H44NNaO7S ChemAxon inchi InChI=1S/C26H45NO7S.Na/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);/q;+1/p-1 ChemAxon inchikey JAJWGJBVLPIOOH-UHFFFAOYSA-M ChemAxon polar_surface_area 146.99 ChemAxon refractivity 131.07 ChemAxon polarizability 55.7 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 26546 Specdb::MsMs 324853 Specdb::MsMs 324854 Specdb::MsMs 324855 Specdb::MsMs 373378 Specdb::MsMs 373379 Specdb::MsMs 373380 HMDB33781 36276