Lithocholic acid-d4 is deuterium-labeled lithocholic acid, a toxic secondary bile acid.

Physicochemical Properties

Molecular Formula	C24H36D4O3
Molecular Weight	380.60
Exact Mass	380.323
CAS #	83701-16-0
Related CAS #	Lithocholic acid;434-13-9
PubChem CID	16217405
Appearance	White to off-white solid powder
Density	1.085 g/cm3
Boiling Point	510.992ºC at 760 mmHg
Melting Point	184-186ºC(lit.)
Flash Point	276.926ºC
LogP	5.507
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	27
Complexity	574
Defined Atom Stereocenter Count	9
SMILES	[2H]C1(C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC[C@@H]2C([C@@H]1O)([2H])[2H])CC[C@@H]4[C@H](C)CCC(=O)O)C)C)[2H]
InChi Key	SMEROWZSTRWXGI-POXZWENPSA-N
InChi Code	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
Chemical 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
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

ln Vitro	Lithocholic acid is a secondary bile acid that is toxic[1].
References	[1]. The nuclear receptor PXR is a lithocholic acid sensor that protects against liver toxicity. Proc Natl Acad Sci U S A. 2001;98(6):3369-3374.
Additional Infomation	Lithocholic acid-2,2,4,4-d4 is a deuterated compound and a lithocholic acid.

Solubility Data

Solubility (In Vitro)

DMSO : 50 mg/mL (131.37 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 5 mg/mL (13.14 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 50.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 2: ≥ 5 mg/mL (13.14 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 50.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.6274 mL	13.1372 mL	26.2743 mL
	5 mM	0.5255 mL	2.6274 mL	5.2549 mL
	10 mM	0.2627 mL	1.3137 mL	2.6274 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.