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Lithocholic acid-d5

CAT: 0804-HY-B0172S1-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-B0172S1-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Lithocholic acid-d5 is deuterium labeled Lithocholic acid.
CAS Number
52840-06-9
Product Name Alternative
3α-Hydroxy-5β-cholanic acid-d5
UNSPSC
12352211
Target
Apoptosis; Autophagy; Endogenous Metabolite; Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Apoptosis; Autophagy; Metabolic Enzyme/Protease; Others
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Solubility
10 mM in DMSO
Smiles
C[C@@]12[C@](CC[C@]2([H])[C@H](C)CCC(O)=O)([H])[C@@]3([H])[C@@](CC1)([H])[C@@]4([C@](C([2H])([2H])[C@](C([2H])([2H])C4)([2H])O)([H])CC3)C
Molecular Formula
C24H35D5O3
Molecular Weight
381.60
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216.|[2]Goldberg, A.A., et al., Lithocholic bile acid selectively kills neuroblastoma cells, while sparing normal neuronal cells. Oncotarget, 2011. 2 (10) : p. 761-82.|[3]Jenkins, D.J., et al., Effect on blood lipids of very high intakes of fiber in diets low in saturated fat and cholesterol. N Engl J Med, 1993. 329 (1) : p. 21-6.|[4]Matsubara, T., et al., TGF-beta-SMAD3 signaling mediates hepatic bile acid and phospholipid metabolism following lithocholic acid-induced liver injury. J Lipid Res, 2012. 53 (12) : p. 2698-707.|[5]Yang R, et al. Metabolomic analysis of cholestatic liver damage in mice. Food Chem Toxicol. 2018 Jul 14;120:253-260.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Lithocholic acid-d5
CAS Number52840-06-9
PubChem CID16217613
IUPAC Name(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-2,2,3,4,4-pentadeuterio-3-hydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular FormulaC24H40O3
Molecular Weight381.6
XLogP6.3
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity574
SMILES
[2H][C@]1(C(C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC[C@@H]2C1([2H])[2H])CC[C@@H]4[C@H](C)CCC(=O)O)C)C)([2H])[2H])O
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/i10D2,14D2,17D
InChIKey
SMEROWZSTRWXGI-WODFLMNXSA-N
Chemical Structure
2D Structure
2D structure of Lithocholic acid-d5
CAS: 52840-06-9
CID: 16217613
Formula: C24H40O3
MW: 381.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight381.6
XLogP36.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass381.32912886
Monoisotopic Mass381.32912886
Topological Polar Surface Area57.5 Ų
Heavy Atom Count27
Formal Charge0
Complexity574
Isotope Atom Count5
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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164771Lithocholic Acid-d5
sc-489376Lithocholic acid-d5 (major)
AR-L07565-0112-oxo-Lithocholic Acid-d5
TBW00763Lithocholic acid

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