Cholic acid-2,2,4,4-d4

Base Information

• Chemical Name: Cholic acid-2,2,4,4-d4
• CAS No.: 116380-66-6
• Molecular Formula: C24H36 D4 O5
• Molecular Weight: 412.6
• UNII: 88X15G5Z03
• NCI Thesaurus Code: C162163
• Mol file: 116380-66-6.mol

Synonyms:Cholic acid-2,2,4,4-d4;116380-66-6;cholic acid-d4;CHOLIC-2,2,4,4-D4 ACID;Cholic acid 2,2,4,4-D4;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,7,12-trihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;88X15G5Z03;UNII-88X15G5Z03;3ALPHA,7ALPHA,12ALPHA-TRIHYDROXY-5BETA-CHOLANIC ACID-D4;Cholan-24-oic-2,2,4,4-d4 acid, 3,7,12-trihydroxy-, (3alpha,5beta,7alpha,12alpha)-;Deuterated cholanic acid;SCHEMBL1330982;HY-N0324S;CHEBI:178065;AKOS037645161;AS-57850;CS-0202344;D98955;Cholic acid-2,2,4,4-d4, 98 atom % D, 98% (CP);Cholan-24-oic-2,2,4,4-d4acid,3,7,12-trihydroxy-,(3a,5b,7a,12a)-;Cholic acid-D4, 100 mug/mL in methanol, certified reference material;(4R)-4-[(1R,3aS,3bR,4R,5aR,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro(6,6,8,8-H)-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid;CHOLAN-24-OIC-2,2,4,4-D4 ACID, 3,7,12-TRIHYDROXY-, (3.ALPHA.,5.BETA.,7.ALPHA.,12.ALPHA.)-

Chemical Property of Cholic acid-2,2,4,4-d4

Chemical Property:

• Melting Point: 200-201°C (lit.)
• PSA: 97.99000
• LogP: 3.44870
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 412.31268136
• Heavy Atom Count: 29
• Complexity: 637

Purity/Quality:

99%, ^*data from raw suppliers

CholicAcid-d4 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
• Isomeric SMILES: [2H]C1(C[C@@]2([C@H]3C[C@@H]([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)O)C)[2H]
• Description: Cholic acid-d4 is intended for use as an internal standard for the quantification of cholic acid by GC- or LC-MS. Cholic acid is a primary bile acid. It is formed from cholesterol via a multistep process catalyzed by the cytochrome P450 (CYP) isoforms CYP7A1, CYP8B1, and CYP27A1. Cholic acid is conjugated to glycine or taurine by bile acid-CoA:amino acid N-acyltransferase (BAAT) to produce glycocholic acid (GCA; ) and taurocholic acid (TCA; ), respectively, in the liver, and is transformed into the secondary bile acid deoxycholic acid (DCA; ) by intestinal microbiota. It induces C. difficile colony formation in an agar dilution assay when used at a concentration of 0.1% w/v. Dietary administration of cholic acid (0.4% w/w) increases serum cholesterol levels, biliary phospholipid secretion, and fecal DCA levels in rats.
• Uses: Cholic Acid-d4 is a labelled analog of Cholic acid (C432600) which is a choleretic produced by, and isolated from liver cells.

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