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Glycodeoxycholic acid-d4

CAT: 0804-HY-125731S-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-125731S-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Glycodeoxycholic acid-d4 is the deuterium labeled Glycodeoxycholic Acid. Glycodeoxycholic Acid is an endogenous metabolite.
CAS Number
1069132-37-1
UNSPSC
12352211
Hazard Statement
H315, H319, H335
Target
Endogenous Metabolite; Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Metabolic Enzyme/Protease; Others
Field of Research
Metabolic Disease
Purity
99.90
Solubility
10 mM in DMSO|DMSO : 125mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
C[C@@]12[C@](CC[C@]2([H])[C@H](C)CCC(NCC(O)=O)=O)([H])[C@@]3([H])[C@@](C[C@@H]1O)([H])[C@@]4([C@](C([2H])([2H])[C@@H](C([2H])([2H])C4)O)([H])CC3)C
Molecular Formula
C26H39D4NO5
Molecular Weight
453.65
Precautions
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.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, protect from light)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Glycodeoxycholic-2,2,4,4-d4 acid

Glycodeoxycholic acid-2,2,4,4-d4 is a glycodeoxycholic acid and a deuterated compound.

CAS Number1069132-37-1
PubChem CID71309868
IUPAC Name2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,12-dihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
Molecular FormulaC26H43NO5
Molecular Weight453.6
XLogP4.3
Topological Polar Surface Area107
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity727
SMILES
[2H]C1(C[C@]2([C@H](CC[C@@H]3[C@@H]2C[C@@H]([C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=O)NCC(=O)O)C)O)C([C@@H]1O)([2H])[2H])C)[2H]
InChI
InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1/i10D2,12D2
InChIKey
WVULKSPCQVQLCU-JHVXYEQYSA-N
Chemical Structure
2D Structure
2D structure of Glycodeoxycholic-2,2,4,4-d4 acid
CAS: 1069132-37-1
CID: 71309868
Formula: C26H43NO5
MW: 453.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight453.6
XLogP34.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass453.33923046
Monoisotopic Mass453.33923046
Topological Polar Surface Area107 Ų
Heavy Atom Count32
Formal Charge0
Complexity727
Isotope Atom Count4
Defined Atom Stereocenter Count10
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
ESS0547-01Glycodeoxycholic Acid-D4
BUP16783-01GLYCODEOXYCHOLIC ACID
TRC-G641418-1MGGlycodeoxycholic Acid (2,2,4,4-d4)
RM-G123302-01Glycodeoxycholic-2,2,4,4-D4 Acid
T38468-01Glycodeoxycholic acid monohydrate
TRC-G641402-10MGGlycodeoxycholic Acid-D5

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