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

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Category	Standards
Catalog NO.	BPG-3232
Product Name	Lithocholic acid-2,2,4,4-[d4]
CAS	83701-16-0
Molecular Formula	C24H36D4O3
Molecular Weight	380.60

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Description	Lithocholic acid-2,2,4,4-[d4] is the labelled analogue of Lithocholic acid. Lithocholic acid is a toxic secondary bile acid, causes intrahepatic cholestasis, has tumor-promoting activity, its toxic effect can be protected after it activates the vitamin D receptor, PXR and FXR.
Synonyms	Lithocholic-2,2,4,4-d4 acid; Lithocholic acid-2,2,4,4-d4; CTK8G0614; DTXSID60584371; AKOS030242863; (3alpha,5beta)-3-Hydroxy(2,2,4,4-~2~H4)cholan-24-oic acid; LITHOCHOLIC-2,2,4,4-D4 ACID; Lithocholic acid-2,2,4,4-d4; Lithocholic Acid-d4
IUPAC Name	(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-2,2,4,4-tetradeuterio-3-hydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Canonical SMILES	CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
InChI	InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1/i10D2,14D2
InChIKey	SMEROWZSTRWXGI-POXZWENPSA-N
Purity	≥ 98% (CP); ≥ 98% atom D
Solubility	Soluble in methanol (≥100 μg/mL)
Application	A labelled cholic acid derivative as TGR5 modulator. Found in ox bile, human bile, rabbit bile, and in ox and pig gallstones.
Shelf Life	1 Year
Storage	-20°C
Exact Mass	380.32
Hygroscopic	No
Light Sensitive	No
Percent Composition	C 75.74%, H 11.65%, O 12.61

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