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Lithocholic acid-d4

CAT: 0804-HY-B0172S-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-B0172S-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Lithocholic acid-d4 is the deuterium labeled Lithocholic acid, which is a toxic secondary bile acid[1].
CAS Number
83701-16-0
Product Name Alternative
3α-Hydroxy-5β-cholanic acid-d4
UNSPSC
12352211
Target
Apoptosis; Autophagy; Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Apoptosis; Autophagy; Others
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Purity
99.91
Solubility
DMSO : 50mg/mL (ultrasonic)
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@@H](C([2H])([2H])C4)O)([H])CC3)C
Molecular Formula
C24H36D4O3
Molecular Weight
380.60
References & Citations
[1]Staudinger JL, et al. 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.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

(3alpha,5beta)-3-Hydroxycholan-24-oic-2,2,4,4-d4 acid

Lithocholic acid-2,2,4,4-d4 is a lithocholic acid and a deuterated compound.

CAS Number83701-16-0
PubChem CID16217405
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
Molecular FormulaC24H40O3
Molecular Weight380.6
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]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
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
Chemical Structure
2D Structure
2D structure of (3alpha,5beta)-3-Hydroxycholan-24-oic-2,2,4,4-d4 acid
CAS: 83701-16-0
CID: 16217405
Formula: C24H40O3
MW: 380.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight380.6
XLogP36.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass380.32285212
Monoisotopic Mass380.32285212
Topological Polar Surface Area57.5 Ų
Heavy Atom Count27
Formal Charge0
Complexity574
Isotope Atom Count4
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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Alternative Products

CatalogName
TRC-L469182-2.5MGLithocholic Acid-d4
ESS0549-013β-Lithocholic Acid-D4
ESS0557-0124-Nor Lithocholic Acid-D4
IDA70116-01Lithocholic acid-2,2,4,4-d4
AR-C02627-01Lithocholic-2,2,4,4-d4 Acid
A8463-1000Lithocholic Acid

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