structure of Sodium taurodehydrocholate

Sodium taurodehydrocholate

CAS No.: 57011-24-2
M. Wt: 531.63700
M. Fa: C26H38NNaO7S
InChI Key: RKSAYDXINPFQGF-PFGONMSQSA-M

Names and Identifiers of Sodium taurodehydrocholate

CAS Number

57011-24-2

IUPAC Name

sodium;2-[[(4R)-4-[(5S,10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate

InChI

InChI=1S/C26H39NO7S.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;/h15-16,18-20,24H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);/q;+1/p-1/t15-,16+,18-,19?,20?,24?,25+,26-;/m1./s1

InChIKey

RKSAYDXINPFQGF-PFGONMSQSA-M

Canonical SMILES

CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)C.[Na+]

Isomeric SMILES

C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CCC2[C@@]1(C(=O)CC3C2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C.[Na+]

Physical and chemical properties of Sodium taurodehydrocholate

Density

1.254g/cm3

Exact Mass

531.22700

LogP

4.12180

Molecular Formula

C26H38NNaO7S

Molecular Weight

531.63700

PSA

145.89000

Applications of Sodium taurodehydrocholate

Sodium taurodehydrocholate has several applications:

  • Pharmaceuticals: Used as an excipient in drug formulations to enhance solubility and bioavailability.
  • Nutritional Supplements: Included in formulations aimed at improving fat digestion and absorption.
  • Research: Utilized in studies exploring lipid metabolism and gastrointestinal health.

Interaction Studies of Sodium taurodehydrocholate

Research indicates that sodium taurodehydrocholate interacts with various biomolecules:

  • Proteins: It can alter protein structure and function by affecting protein folding and stability.
  • Lipids: Enhances the solubility of lipophilic compounds, facilitating their absorption across biological membranes.
  • Drug Interactions: Studies have shown that it can influence the pharmacokinetics of certain drugs by modifying their absorption profiles.

Biological Activity of Sodium taurodehydrocholate

Sodium taurodehydrocholate exhibits significant biological activity, primarily through its role as a surfactant in the gastrointestinal tract. It aids in the emulsification of dietary fats, enhancing their absorption through the intestinal wall. Furthermore, it has been shown to influence gene expression related to lipid metabolism, such as increasing the expression of the ATP-binding cassette sub-family G member 5 gene (ABCG5), which is involved in cholesterol transport.