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Gemfibrozil 1-O-β-glucuronide-d6

CAT: 0804-HY-W699866-01Size: 500 µgDry Ice: NoHazardous: No
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CAT#:0804-HY-W699866-01Size:500 µg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Gemfibrozil 1-O-β-glucuronide-d6 is the deuterium labeled Gemfibrozil 1-O-β-glucuronide. Gemfibrozil 1-O-β-Glucuronide, a metabolite of Gemfibrozil (CI-719; HY-B0258), is a potent and competitive P450 (CYP) isoform CYP2C8 inhibitor with an IC50 of 4.07 μM[1][2].
CAS Number
1703747-47-0
UNSPSC
12352005
Target
Cytochrome P450; Drug Metabolite; Isotope-Labeled Compounds; PPAR
Related Pathways
Cell Cycle/DNA Damage; Metabolic Enzyme/Protease; Others; Vitamin D Related/Nuclear Receptor
Field of Research
Metabolic Disease
Smiles
CC(C=CC(C)=C1)=C1OCCCC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C(O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)C(O)=O)=O
Molecular Formula
C21H24D6O9
Molecular Weight
432.49
References & Citations
[1]Shitara Y, et al. Gemfibrozil and its glucuronide inhibit the organic anion transporting polypeptide 2 (OATP2/OATP1B1:SLC21A6) -mediated hepatic uptake and CYP2C8-mediated metabolism of cerivastatin: analysis of the mechanism of the clinically relevant drug-drug interaction between cerivastatin and gemfibrozil. J Pharmacol Exp Ther. 2004 Oct;311 (1) :228-36.|[2]Baer BR, et al. Benzylic oxidation of gemfibrozil-1-O-beta-glucuronide by P450 2C8 leads to heme alkylation and irreversible inhibition. Chem Res Toxicol. 2009 Jul;22 (7) :1298-309.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Gemfibrozil 1-O-beta-Glucuronide-d6
CAS Number1703747-47-0
PubChem CID71317054
IUPAC Name(2S,3S,4S,5R,6S)-6-[5-(2,5-dimethylphenoxy)-2,2-bis(trideuteriomethyl)pentanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC21H30O9
Molecular Weight432.5
XLogP2.2
Topological Polar Surface Area143
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count30
Formal Charge0
Complexity593
SMILES
[2H]C([2H])([2H])C(CCCOC1=C(C=CC(=C1)C)C)(C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C([2H])([2H])[2H]
InChI
InChI=1S/C21H30O9/c1-11-6-7-12(2)13(10-11)28-9-5-8-21(3,4)20(27)30-19-16(24)14(22)15(23)17(29-19)18(25)26/h6-7,10,14-17,19,22-24H,5,8-9H2,1-4H3,(H,25,26)/t14-,15-,16+,17-,19-/m0/s1/i3D3,4D3
InChIKey
CJMNXSKEVNPQOK-JAJJZQMZSA-N
Chemical Structure
2D Structure
2D structure of Gemfibrozil 1-O-beta-Glucuronide-d6
CAS: 1703747-47-0
CID: 71317054
Formula: C21H30O9
MW: 432.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight432.5
XLogP32.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass432.22664301
Monoisotopic Mass432.22664301
Topological Polar Surface Area143 Ų
Heavy Atom Count30
Formal Charge0
Complexity593
Isotope Atom Count6
Defined Atom Stereocenter Count5
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
sc-280723Gemfibrozil 1-O-β-Glucuronide-d6
TRC-G305762-10MGGemfibrozil 1-O-Beta-Glucuronide-d6
sc-221665B-CWGemfibrozil 1-O-β-Glucuronide
164274Gemfibrozil-d6 1-O-β-D-Glucuronide Benzyl Ester
TRC-G305755-1MGGemfibrozil 1-O-Beta-Glucuronide
MG07428-01Gemfibrozil b-D-glucuronide-D6
G2024-53R-01Gemfibrozil 1-O-b-Glucuronide discontinued
MBS6018950-01Gemfibrozil 1-O-b-Glucuronide-d6 (1-[5-(2,5-Dimethylphenoxy)-2,2-dimethylpentanoate] b-D-Glucopyranuroic Acid-d6,Gemfibrozil Glucuronide)
AR-G02182-01Gemfibrozil Acyl beta-D-Glucuronide-d6
CS-O-02962Gemfibrozil-d6

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