Sodium taurodeoxycholate hydrate - ≥95% , CAS No.207737-97-1

CAS: 207737-97-1 Cat. No.: S168485 Molecular Weight: 521.69（anhy） EC Number: 805-952-8

GRADE & PURITY ≥95%

Synonyms

F20490 | Taurodeoxycholic acid sodium salt hydrate | Sodium taurodeoxycholate hydrate | Sodium taurodeoxycholate hydrate, BioXtra, >=97% (TLC) | MFCD00149238 | Sodium 2-((R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Bile salt-related, anionic detergent used for isolation of membrane proteins including inner mitochondrial membrane proteins.
Sodium taurodeoxycholate hydrate has been used in a study to assess the effect of submicellar concentrations of bile salts on the lipid bilayer membrane. It has also been used in a study to investigate polymorphic behavior in protein-surfactant mixtures. 

Specifications

Synonyms

F20490 | Taurodeoxycholic acid sodium salt hydrate | Sodium taurodeoxycholate hydrate | Sodium taurodeoxycholate hydrate, BioXtra, >=97% (TLC) | MFCD00149238 | Sodium 2-((R)-4-((3R, 5R, 8R, 9S, 10S, 12S, 13R, 14S, 17R)-3, 12-dihydroxy-10, 13-dimethylhexadecahydro-1

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ACTIVATOR

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488200588
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200588
• Canonical Smiles: CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.O.[Na+]
• IUPAC Name: sodium;2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate;hydrate
• InChIKey: OLPIZAYYAVQETM-GGPRKOIFSA-M
• INCHI: 1S/C26H45NO6S.Na.H2O/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3;;/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);;1H2/q;+1;/p-1/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-;;/m1../s1
• Isomeric SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.O.[Na+]
• Alternate CAS: 1180-95-6；110026-03-4；516-50-7
• Molecular Weight: 521.69（anhy）

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Bile acids, alcohols and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Bile acids, alcohols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Taurinated bile acids and derivatives
• Alternative Parents: Dihydroxy bile acids, alcohols and derivatives 3-alpha-hydroxysteroids 12-hydroxysteroids N-acyl amines Sulfonyls Organosulfonic acids Alkanesulfonic acids Secondary carboxylic acid amides Secondary alcohols Cyclic alcohols and derivatives Organopnictogen compounds Organonitrogen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Taurinated bile acid - Dihydroxy bile acid, alcohol, or derivatives - Hydroxy bile acid, alcohol, or derivatives - 3-alpha-hydroxysteroid - Hydroxysteroid - 12-hydroxysteroid - 3-hydroxysteroid - Fatty acyl - N-acyl-amine - Fatty amide - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Cyclic alcohol - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Organic alkali metal salt - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - Aliphatic homopolycyclic compound
• Description: This compound 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.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 168°C
• Molecular Weight: 539.700 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 539.289 Da
• Monoisotopic Mass: 539.289 Da
• Topological Polar Surface Area: 136.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 864.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3

References

1. Jingjing Cong, Pianpian Liu, Zili Han, Wei Ying, Chaoliang Li, Yifei Yang, Shuling Wang, Jianbo Yang, Fei Cao, Juntao Shen, Yu Zeng, Yu Bai, Congzhao Zhou, Lilin Ye, Rongbin Zhou, Chunjun Guo, Chunlei Cang, Dennis L. Kasper, Xinyang Song, Lei Dai, Linfeng Sun, Wen Pan, Shu Zhu.  (2024)  Bile acids modified by the intestinal microbiota promote colorectal cancer growth by suppressing CD8+ T cell effector functions.  IMMUNITY,      [PMID:38479384] [10.1016/j.immuni.2024.02.014]

2. Shanglin Xiang, Jingjin Cai, Peng Wang, Bingjie Ge, Jun Zhang, Dongyu Cai.  (2025)  Solar-driven degradation of encapsulated polyurethane adhesives in aluminum-plastic laminates via MXene-enhanced ternary heterojunction Photocatalysis.  JOURNAL OF ADHESION,      [PMID:] [10.1080/00218464.2025.2587224]