Identification Common Name Sodium cholate Class Small Molecule Description Contaminant Sources ToxCast & Tox21 Chemicals Contaminant Type Not Available Chemical Structure Synonyms Value Source Cholic acid, monosodium salt ChEBI Cholate, monosodium salt Generator Sodium cholic acid Generator Sodium;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid Generator Cholate, sodium MeSH Choleate, sodium MeSH Sodium cholate MeSH Sodium choleate MeSH
Chemical Formula C24 H39 NaO5 Average Molecular Mass 430.561 g/mol Monoisotopic Mass 430.270 g/mol CAS Registry Number 361-09-1 IUPAC Name sodium (4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate Traditional Name sodium cholate SMILES [Na+].[H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C InChI Identifier InChI=1S/C24H40O5.Na/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-;/m1./s1 InChI Key NRHMKIHPTBHXPF-TUJRSCDTSA-M Chemical Taxonomy Description 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. Kingdom Organic compounds Super Class Lipids and lipid-like molecules Class Steroids and steroid derivatives Sub Class Bile acids, alcohols and derivatives Direct Parent Trihydroxy bile acids, alcohols and derivatives Alternative Parents Substituents Trihydroxy bile acid, alcohol, or derivatives
3-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
7-hydroxysteroid
3-alpha-hydroxysteroid
Cyclic alcohol
Carboxylic acid salt
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Organic alkali metal salt
Monocarboxylic acid or derivatives
Polyol
Organic sodium salt
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organic salt
Organic zwitterion
Aliphatic homopolycyclic compound Molecular Framework Aliphatic homopolycyclic compounds External Descriptors 
