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Diclofenac acyl glucuronide

CAT: 0804-HY-126848Size: 500 µgDry Ice: NoHazardous: No
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CAT#:0804-HY-126848Size:500 µg
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Description
Diclofenac acyl glucuronide (D-1-O-G) is a major bile metabolite directly involved in small intestinal ulceration in rats[1].
CAS Number
64118-81-6
Product Name Alternative
D-1-O-G
UNSPSC
12352005
Hazard Statement
H301
Target
Drug Metabolite; Endogenous Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/diclofenac-acyl-glucuronide.html
Purity
98.34
Solubility
10 mM in DMSO
Smiles
O[C@H]1[C@H](OC(CC2=CC=CC=C2NC3=C(Cl)C=CC=C3Cl)=O)O[C@H](C(O)=O)[C@@H](O)[C@@H]1O
Molecular Formula
C20H19Cl2NO8
Molecular Weight
472.27
Precautions
H301
References & Citations
[1]Seitz S, et al. Diclofenac acyl glucuronide, a major biliary metabolite, is directly involved in small intestinal injury in rats. Gastroenterology. 1998 Dec;115 (6) :1476-82.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Diclofenac glucuronide

Diclofenac beta-D-glucosiduronic acid is a beta-D-glucosiduronic acid (beta-D-glucuronide) that is a metabolite of diclofenac. It has a role as a drug metabolite. It is a beta-D-glucosiduronic acid, a dichlorobenzene, a monocarboxylic acid and a secondary amino compound. It is functionally related to a diclofenac.

CAS Number64118-81-6
PubChem CID16084218
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC20H19Cl2NO8
Molecular Weight472.3
XLogP2.6
Topological Polar Surface Area146
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity630
SMILES
C1=CC=C(C(=C1)CC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)NC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C20H19Cl2NO8/c21-10-5-3-6-11(22)14(10)23-12-7-2-1-4-9(12)8-13(24)30-20-17(27)15(25)16(26)18(31-20)19(28)29/h1-7,15-18,20,23,25-27H,8H2,(H,28,29)/t15-,16-,17+,18-,20+/m0/s1
InChIKey
JXIKYYSIYCILNG-HBWRTXEVSA-N
Chemical Structure
2D Structure
2D structure of Diclofenac glucuronide
CAS: 64118-81-6
CID: 16084218
Formula: C20H19Cl2NO8
MW: 472.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.3
XLogP32.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass471.0487720
Monoisotopic Mass471.0487720
Topological Polar Surface Area146 Ų
Heavy Atom Count31
Formal Charge0
Complexity630
Isotope Atom Count0
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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527013Diclofenac Acyl Glucuronide
293102-01Diclofenac acyl-D-glucuronide
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