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Ibuprofen acyl-β-D-glucuronide

CAT: 0804-HY-113018-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-113018-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Ibuprofen acyl-β-D-glucuronide (Ibuprofen glucuronide) is a selective TRPA1 antagonis. Ibuprofen acyl-β-D-glucuronide reduces AITC-evoked calcium response with an IC50 value of 60μM[1].
CAS Number
115075-59-7
Product Name Alternative
Ibuprofen glucuronide
UNSPSC
12352005
Hazard Statement
H302-H312-H332
Target
Endogenous Metabolite; TRP Channel
Type
Natural Products
Related Pathways
Membrane Transporter/Ion Channel; Metabolic Enzyme/Protease; Neuronal Signaling
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/1-_alpha-Methyl-4-_2-methylpropyl_benzeneacetate_-beta-D-Glucopyranuronic_acid.html
Smiles
CC(C(O[C@@H]1O[C@H](C(O)=O)[C@H]([C@@H]([C@H]1O)O)O)=O)C2=CC=C(C=C2)CC(C)C
Molecular Formula
C19H26O8
Molecular Weight
382.40
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P501
References & Citations
[1]Francesco De Logu, et al. The acyl-glucuronide metabolite of ibuprofen has analgesic and anti-inflammatory effects via the TRPA1 channel. Pharmacol Res. 2019 Apr:142:127-139.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Ibuprofen glucuronide

1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid is a terpene glycoside.

CAS Number115075-59-7
PubChem CID163959
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid
Molecular FormulaC19H26O8
Molecular Weight382.4
XLogP2
Topological Polar Surface Area134
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count27
Formal Charge0
Complexity514
SMILES
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C19H26O8/c1-9(2)8-11-4-6-12(7-5-11)10(3)18(25)27-19-15(22)13(20)14(21)16(26-19)17(23)24/h4-7,9-10,13-16,19-22H,8H2,1-3H3,(H,23,24)/t10?,13-,14-,15+,16-,19-/m0/s1
InChIKey
ABOLXXZAJIAUGR-JPMMFUSZSA-N
Chemical Structure
2D Structure
2D structure of Ibuprofen glucuronide
CAS: 115075-59-7
CID: 163959
Formula: C19H26O8
MW: 382.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight382.4
XLogP32
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass382.16276778
Monoisotopic Mass382.16276778
Topological Polar Surface Area134 Ų
Heavy Atom Count27
Formal Charge0
Complexity514
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
T201643-01Ibuprofen acyl-β-D-glucuronide
MI10192-01Ibuprofen acyl-b-D-glucuronide
I0475-25-01Ibuprofen Acyl-beta-D-glucuronide
ESS0448-01(S) -Ibuprofen acyl-β-D-glucuronide
sc-280815Ibuprofen-d3 Acyl-β-D-glucuronide
AR-I01045-01S-Ibuprofen-Acyl-beta-D-Glucuronide
BICL4117-01(R, S) -Ibuprofen-acyl-beta-D-glucuronide
TRC-I140030-5MGIbuprofen Acyl-Beta-D-glucuronide (mixture of diastereomers)
GC3123-1mg(R, S) -Ibuprofen-d4 acyl-β-D-glucuronide
TRC-I140105-25MGIbuprofen O-Benzyloxy-acyl-beta-D-glucuronide

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