Chenodeoxycholic acid-2,2,4,4-d4 - ≥98 atom% D,≥98% , CAS No.99102-69-9

CAS: 99102-69-9 Cat. No.: C336194 Molecular Weight: 396.6 EC Number: 998-858-2

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

Cholan-24-oic-2,2,4,4-d4 acid, 3,7-dihydroxy-, (3a,5b,7a)- | Chenodeoxycholic Acid-d4 | Chenodeoxycholic acid-D4, 100 mug/mL in methanol, certified reference material | Chenodiol-d4 | F90597 | Chenodeoxycholic acid-2,2,4,4-d4, 98 atom % D, 98% (CP) | DTXS

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Product Describtion:

Chenodiol-d4 is a labeled Chenodiol (Chenodeoxycholic acid). Chenodiol-d4 is a major bile acid in many vertebrates, occurring as the N-glycine and/or N-taurine conjugate.

Product Application:

Labelled Chenodiol (Chenodeoxycholic acid). A major bile acid in many vertebrates, occurring as the N-glycine and/or N-taurine conjugate. With other bile acids, forms mixed micelles with lecithin in bile which solubilize cholesterol and thus facilitates its excretion. Fcilitates fat absorption in the small intestine by micellar solubilization of fatty acids and monoglycerides. Anticholelithogenic. Epimeric with Ursodiol.

Specifications

Synonyms

Cholan-24-oic-2, 2, 4, 4-d4 acid, 3, 7-dihydroxy-, (3a, 5b, 7a)- | Chenodeoxycholic Acid-d4 | Chenodeoxycholic acid-D4, 100 mug/mL in methanol, certified reference material | Chenodiol-d4 | F90597 | Chenodeoxycholic acid-2, 2, 4, 4-d4, 98 atom % D, 98% (CP) | DTXS

Specifications & Purity

≥98 atom% D, ≥98%

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 atom% D, ≥98%

Names and Identifiers

• Pubchem Sid: 488199241
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488199241
• Canonical Smiles: CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
• IUPAC Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,7-dihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• InChIKey: RUDATBOHQWOJDD-PSTGXAJBSA-N
• INCHI: 1S/C24H40O4/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)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1/i8D2,12D2
• Isomeric SMILES: [2H]C1(C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H](C[C@@H]2C([C@@H]1O)([2H])[2H])O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)[2H]
• Molecular Weight: 396.6
• Reaxy-Rn: 2820380
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2820380&ln=

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 Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Dihydroxy bile acid, alcohol, or derivatives - 3-hydroxysteroid - Hydroxysteroid - 3-alpha-hydroxysteroid - 7-hydroxysteroid - Cyclic alcohol - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Alcohol - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - 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: DMSO (Slightly), Dioxane (Slightly, Sonicated), Methanol (Slightly, Sonicated)
• Melt Point(°C): 134-137° C
• Molecular Weight: 396.600 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 396.318 Da
• Monoisotopic Mass: 396.318 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 605.000
• Isotope Atom Count: 4
• 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: 1