Sodium chenodeoxycholate - Moligand™, ≥97% , CAS No.2646-38-0

CAS: 2646-38-0 Cat. No.: S102128 Formula: C₂₄H₃₉NaO₄ Molecular Weight: 414.55 EC Number: 627-685-4 PubChem CID: 23696998

GRADE & PURITY Moligand™, ≥97%

Synonyms

6V4571KSKE | Cholan-24-oic acid, 3,7-dihydroxy-, monosodium salt, (3-alpha,5-beta,7-alpha)- | S0941 | CCRIS 637 | sodium;(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a

Storage

Room temperature

Shipped In

Normal

Overview

Chenodeoxycholic Acid, Sodium Salt is a bile acid that has been shown to increase intracellular Ca2+ in isolated rat hepatocyte couplets. Induces a permeability transition in freshly isolated rat liver mitochondria.
A bile acid used in rat hepatocyte studies

Specifications

Synonyms

6V4571KSKE | Cholan-24-oic acid, 3,7-dihydroxy-, monosodium salt, (3-alpha,5-beta,7-alpha)- | S0941 | CCRIS 637 | sodium;(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a

Specifications & Purity

Moligand™, ≥97%

Biochemical and Physiological Mechanisms

Bile Salt

Storage

Room temperature

Shipped In

Normal

Grade

Moligand™

Action Type

ANTAGONIST

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488200574
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200574
• Canonical Smiles: CC(CCC(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.[Na+]
• IUPAC Name: sodium;(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-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]pentanoate
• InChIKey: WDFRNBJHDMUMBL-OICFXQLMSA-M
• INCHI: 1S/C24H40O4.Na/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26;/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-;/m1./s1
• Isomeric SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
• WGK Germany: 3
• PubChem CID: 23696998
• Molecular Weight: 414.55

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Bile acids, alcohols and derivatives
        • Level5 Hydroxy bile acids, alcohols and derivatives
          • Level6 Dihydroxy 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: Hydroxy bile acids, alcohols and derivatives
• Direct Parent: Dihydroxy bile acids, alcohols and derivatives
• Alternative Parents: 7-hydroxysteroids 3-alpha-hydroxysteroids Secondary alcohols Cyclic alcohols and derivatives Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Dihydroxy bile acid, alcohol, or derivatives - 3-hydroxysteroid - 7-hydroxysteroid - 3-alpha-hydroxysteroid - Hydroxysteroid - Cyclic alcohol - Carboxylic acid salt - Secondary alcohol - Carboxylic acid derivative - Organic alkali metal salt - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Organic zwitterion - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Carbonyl group - Alcohol - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. These are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.
• 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

• Solubility: Soluble in water (20 mg/ml), and Aqueous buffers (20 mg/ml).
• Melt Point(°C): 298 °C(dec.)
• Molecular Weight: 414.600 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 414.275 Da
• Monoisotopic Mass: 414.275 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 612.000
• 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: 2

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