Sodium taurocholateProduct ingredient for Taurocholic acid
- Name
- Sodium taurocholate
- Drug Entry
- Taurocholic acid
The product of conjugation of cholic acid with taurine. Its sodium salt is the chief ingredient of the bile of carnivorous animals. It acts as a detergent to solubilize fats for absorption and is itself absorbed. It is used as a cholagogue and cholerectic.
- Accession Number
- DBSALT002887
- Structure
Structure for Sodium taurocholate (DBSALT002887)
- Synonyms
- Taurocholate sodium
- UNII
- M6N3TH81NO
- CAS Number
- 145-42-6
- Weight
- Average: 537.69
Monoisotopic: 537.27361821 - Chemical Formula
- C26H44NNaO7S
- InChI Key
- JAJWGJBVLPIOOH-IZYKLYLVSA-M
- 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/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;/m1./s1
- IUPAC Name
- sodium 2-[(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]ethane-1-sulfonate
- SMILES
- [Na+].[H][C@@]1(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)[C@H](C)CCC(=O)NCCS([O-])(=O)=O
- External Links
- ChemSpider
- 2006563
- ChEBI
- 36276
- ChEMBL
- CHEMBL443728
- Wikipedia
- Taurocholic_acid
- Predicted Properties
Property Value Source Water Solubility 0.0814 mg/mL ALOGPS logP 2.28 ALOGPS logP -0.24 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) -0.88 Chemaxon pKa (Strongest Basic) -0.053 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 146.99 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 131.07 m3·mol-1 Chemaxon Polarizability 57.08 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon