Sodium Dehydrocholate - 10mM in DMSO , CAS No.145-41-5

CAS: 145-41-5 Cat. No.: S421673 Molecular Weight: 424.51 EC Number: 205-652-1 PubChem CID: 23675007

GRADE & PURITY 10mM in DMSO

Synonyms

Biliron | Dycholium | Sodium 3,7,12-trioxo-5-beta-cholan-24-oate | Sodium 3,7,12-trioxo-5beta-cholan-24-oate | Q27292264 | Dilabil sodium | 1-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropyl

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

biological activity

Dehydrocholic sodium is a hydrocholeretic, increasing bile output to clear increased bile acid load.

Specifications

Synonyms

Biliron | Dycholium | Sodium 3, 7, 12-trioxo-5-beta-cholan-24-oate | Sodium 3, 7, 12-trioxo-5beta-cholan-24-oate | Q27292264 | Dilabil sodium | 1-(4-{[(2R, 4S)-2-(2, 4-dichlorophenyl)-2-(1H-1, 2, 4-triazol-1-ylmethyl)-1, 3-dioxolan-4-yl]methoxy}phenyl)-4-isopropyl

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Canonical Smiles: CC(CCC(=O)[O-])C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)C.[Na+]
• IUPAC Name: sodium;(4R)-4-[(5S,8R,9S,10S,13R,14S,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]pentanoate
• InChIKey: FKJIJBSJQSMPTI-CAOXKPNISA-M
• INCHI: 1S/C24H34O5.Na/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1/t13-,14+,16-,17+,18+,22+,23+,24-;/m1./s1
• Isomeric SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C.[Na+]
• PubChem CID: 23675007
• Molecular Weight: 424.51

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: Bile acids, alcohols and derivatives
• Alternative Parents: 7-oxosteroids 3-oxo-5-beta-steroids Cyclic ketones Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Bile acid, alcohol, or derivatives - 3-oxosteroid - 12-oxosteroid - Oxosteroid - 7-oxosteroid - 3-oxo-5-beta-steroid - Carboxylic acid salt - Ketone - Cyclic ketone - Organic alkali metal salt - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic sodium salt - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic salt - Organic oxide - Organic cation - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid.
• 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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Specific Rotation[α]: [α]D 27° (C=5,H2O)
• Molecular Weight: 424.500 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 424.223 Da
• Monoisotopic Mass: 424.223 Da
• Topological Polar Surface Area: 91.300 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 763.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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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