Name: Cholic acid-[2,2,4,4-d4]
Brand: BOC Sciences
Rating: 5 (1 reviews)

General Information

Catalog: BLP-011075

CAS: 116380-66-6

Molecular Formula: C24H36D4O5

Molecular Weight: 412.60

Chemical Structure

Description	Cholic acid-[2,2,4,4-d4] is the labelled analogue of Cholesteryl oleate. Cholesteryl oleate is an esterified form of cholesterol found in plasma.
Synonyms	3α,7α,12α-Trihydroxy-5β-cholanic acid-D4; Cholic acid-2,2,4,4-d4
IUPAC Name	(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
Related CAS	81-25-4 (unlabelled)
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]
Canonical SMILES	[2H]C1([2H])C[C@]2(C)[C@H]3C[C@H](O)[C@]4(C)[C@H](CC[C@H]4[C@@H]3[C@H](O)C[C@@H]2C([2H])([2H])[C@@H]1O)[C@H](C)CCC(O)=O
InChI	InChI=1S/C24H40O5/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/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1/i8D2,10D2
InChI Key	BHQCQFFYRZLCQQ-YFEOEUIKSA-N
Melting Point	200-201°C (lit.)
Purity	98% by CP; 98% atom D
Solubility	Soluble in DMSO, Ethanol, Methanol
Appearance	Off-white to Pale Beige Solid
Shelf Life	1 Year
Storage	-20°C

Cholic acid-[2,2,4,4-d4], a deuterium-labeled derivative of cholic acid primarily used for research, presents a variety of applications in metabolic research, pharmacokinetic analysis, chemical analysis, and toxicology studies. Here are key applications creatively presented with high perplexity and burstiness:

Metabolic Tracing Studies: Delving into the intricate world of metabolism, Cholic acid-[2,2,4,4-d4] emerges as a vital tool for researchers, enabling the tracing of bile acids' intricate paths within organisms. This labeled compound serves as a beacon, shedding light on its incorporation and transformations across diverse biological systems. Such insights are essential for unraveling the enigmatic roles of bile acids in processes like digestion, cholesterol metabolism, and enterohepatic circulation.

Pharmacokinetic Analysis: Navigating the realm of pharmacokinetics, Cholic acid-[2,2,4,4-d4] stands as a steadfast companion, offering a stable isotope route to monitor the intricate dance of drug absorption, distribution, metabolism, and excretion. Researchers harness this marker to gauge how novel drugs interplay with the labyrinthine pathways of bile acids. This insight is paramount for drug development, offering a glimpse into potential drug-induced twists in bile acid regulation.

Chemical Analysis: In the domain of analytical chemistry, Cholic acid-[2,2,4,4-d4] emerges as a beacon of precision, aiding in the development and validation of methods for quantifying bile acids within biological samples. This deuterated marvel acts as an internal compass, enhancing the finesse and accuracy of mass spectrometry analyses. Such meticulous scrutiny is pivotal for clinical diagnoses, offering a peek into liver function's intricate tapestry.

Toxicology Studies: Embarking on a quest into toxicology, Cholic acid-[2,2,4,4-d4] serves as a lantern, illuminating the shadows cast by xenobiotics on bile acid metabolism. Researchers leverage this labeled emissary to unveil how external compounds sway bile acid landscapes and liver well-being. This voyage aids in gauging the safety and potential hepatotoxicity of novel chemicals and pharmaceuticals, safeguarding against unseen perils lurking within the chemical cosmos.