Sodium glycocholate hydrate - ≥98% , CAS No.338950-81-5

CAS: 338950-81-5 Cat. No.: S101417 Molecular Weight: 487.6 Beilstein Registry Number: 3854517 EC Number: 212-730-9 PubChem CID: 23702132

GRADE & PURITY ≥98%

Synonyms

Glycocholic acid sodium salt hydrate | N-Cholylglycine sodium salt | 3α,7α,12α-Trihydroxy-5β-cholan-24-oic acid N-(carboxymethyl)amide sodium salt | N-(3α,7α,12α-Trihydroxy-24-oxocholan-24-yl)glycine sodium salt N-(3α,7α,12α-Trihydroxy-24-oxocholan-24-yl)

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Sodium glycocholate hydrate is a conjugated bile salt and an ionic biologic detergent.
Sodium glycocholate hydrate has been used in a study to assess serum total bile acids via a fluorimetric and enzymatic method. It has also been used in a study to investigate its effect on micelle formation and solubilization of testosterone.

Specifications

Synonyms

Glycocholic acid sodium salt hydrate | N-Cholylglycine sodium salt | 3α, 7α, 12α-Trihydroxy-5β-cholan-24-oic acid N-(carboxymethyl)amide sodium salt | N-(3α, 7α, 12α-Trihydroxy-24-oxocholan-24-yl)glycine sodium salt N-(3α, 7α, 12α-Trihydroxy-24-oxocholan-24-yl)

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Bile Salt

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504769702
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769702
• Canonical Smiles: CC(CCC(=O)NCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.O.[Na+]
• IUPAC Name: sodium;2-[[(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]pentanoyl]amino]acetate;hydrate
• InChIKey: YWROUPFMHKARON-HJRQWJHVSA-M
• INCHI: 1S/C26H43NO6.Na.H2O/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29;;/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33);;1H2/q;+1;/p-1/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-;;/m1../s1
• Isomeric SMILES: C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C.O.[Na+]
• Alternate CAS: 863-57-0
• PubChem CID: 23702132
• Molecular Weight: 487.6
• Beilstein: 3854517

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: Glycinated bile acids and derivatives
• Alternative Parents: Trihydroxy bile acids, alcohols and derivatives 12-hydroxysteroids 3-alpha-hydroxysteroids 7-hydroxysteroids N-acyl-alpha amino acids N-acyl amines Secondary carboxylic acid amides Secondary alcohols Carboxylic acid salts Cyclic alcohols and derivatives Polyols Carboxylic acids Monocarboxylic acids and derivatives Organic sodium salts Organopnictogen compounds Organic zwitterions Carbonyl compounds Hydrocarbon derivatives Organonitrogen compounds Organic oxides
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Glycinated bile acid - Trihydroxy bile acid, alcohol, or derivatives - Hydroxy bile acid, alcohol, or derivatives - 3-hydroxysteroid - 12-hydroxysteroid - Hydroxysteroid - 7-hydroxysteroid - 3-alpha-hydroxysteroid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Fatty amide - Fatty acyl - N-acyl-amine - Cyclic alcohol - Secondary alcohol - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid salt - Polyol - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Organic alkali metal salt - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic sodium salt - Organic salt - Organic zwitterion - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Alcohol - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as glycinated bile acids and derivatives. These are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Heat sensitive
• Specific Rotation[α]: 30 ° (C=1, H2O)
• Melt Point(°C): 210-215°C
• Molecular Weight: 505.600 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 505.302 Da
• Monoisotopic Mass: 505.302 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 766.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• 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

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2. Zijun Tao, Jian Zhang, Fuge Niu, Huien Zhang, Zhongfa Chen, Shanfu Wang, Yuli Zhang, Jie Li, Peng Liu.  (2024)  Polygonati rhizoma fermentation by Monascus ruber and evaluation of fermentation products in vitro.  PROCESS BIOCHEMISTRY,      [PMID:] [10.1016/j.procbio.2024.07.013]

3. Jin Wang, Jie Li, Xiao Luo, Mei-Mei Qu Mo, Jing Feng, Wen-Bing Li, Huiling Yan, Yi-Chen Hu, Liang Zou, Ding-Tao Wu.  (2024)  Structural properties and biological effects of pectic polysaccharides extracted from Tartary buckwheat sprouts by high pressure-assisted deep eutectic solvent extraction.  LWT-FOOD SCIENCE AND TECHNOLOGY,      [PMID:] [10.1016/j.lwt.2024.116397]

4. Ying You, Chen Song, Yinghuan Fu, Yujiao Sun, Chengrong Wen, Beiwei Zhu, Shuang Song.  (2024)  Structure-activity relationship of Caulerpa lentillifera polysaccharide in inhibiting lipid digestion.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:38228205] [10.1016/j.ijbiomac.2024.129435]

5. Wanjun Ma, Honger Yao, Li Zhao, Haipeng Lv.  (2026)  Effects of the flowering process on the metabolite profiles and bioactivities of Shaanxi Fu brick tea.  Food Chemistry-X,      [PMID:] [10.1016/j.fochx.2026.103741]