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
Thumb
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
ChemSpider
2006563
ChEBI
36276
ChEMBL
CHEMBL443728
Wikipedia
Taurocholic_acid
Predicted Properties
PropertyValueSource
Water Solubility0.0814 mg/mLALOGPS
logP2.28ALOGPS
logP-0.24ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)-0.88ChemAxon
pKa (Strongest Basic)-0.053ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area146.99 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity131.07 m3·mol-1ChemAxon
Polarizability57.08 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon