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Deoxycholic acid-d5

CAT: 0804-HY-N0593S1Size: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N0593S1Size:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Deoxycholic acid-d5 is the deuterium labeled Deoxycholic acid. Deoxycholic acid is specifically responsible for activating the G protein-coupled bile acid receptor TGR5 that stimulates brown adipose tissue (BAT) thermogenic activity.
CAS Number
52840-14-9
UNSPSC
12352211
Hazard Statement
H302, H315, H319, H335
Target
Endogenous Metabolite; G protein-coupled Bile Acid Receptor 1; Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
GPCR/G Protein; Metabolic Enzyme/Protease; Others
Field of Research
Metabolic Disease
Purity
99.90
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@@](C[C@@H]1O)([H])[C@@]4([C@](C([2H])([2H])[C@](C([2H])([2H])C4)([2H])O)([H])CC3)C
Molecular Formula
C24H35D5O4
Molecular Weight
397.60
Precautions
H302, H315, H319, H335
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216. |[2]Somm E, et al. β-Klotho deficiency protects against obesity through a crosstalk between liver, microbiota, and brown adipose tissue. JCI Insight. 2017 Apr 20;2 (8) . pii: 91809.|[3]Wang X, et al. Acidified bile acids enhance tumor progression and telomerase activity of gastric cancer in micedependent on c-Myc expression. Cancer Med. 2017 Apr;6 (4) :788-797.
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

Deoxycholic Acid-d5
CAS Number52840-14-9
PubChem CID71315441
IUPAC Name(4R)-4-[(3R,5R,10S,12S,13R,14S,17R)-2,2,3,4,4-pentadeuterio-3,12-dihydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular FormulaC24H40O4
Molecular Weight397.6
XLogP4.9
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity605
SMILES
[2H][C@]1(C(C[C@]2([C@@H](C1([2H])[2H])CCC3C2C[C@@H]([C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=O)O)C)O)C)([2H])[2H])O
InChI
InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17?,18-,19+,20?,21+,23+,24-/m1/s1/i10D2,12D2,16D
InChIKey
KXGVEGMKQFWNSR-JTHHUVBGSA-N
Chemical Structure
2D Structure
2D structure of Deoxycholic Acid-d5
CAS: 52840-14-9
CID: 71315441
Formula: C24H40O4
MW: 397.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight397.6
XLogP34.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass397.32404348
Monoisotopic Mass397.32404348
Topological Polar Surface Area77.8 Ų
Heavy Atom Count28
Formal Charge0
Complexity605
Isotope Atom Count5
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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