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Cholic acid-[2,2,4,4-d4]

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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	CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
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