Ibuprofen acyl-β-D-glucuronide , CAS No.115075-59-7

CAS: 115075-59-7 Cat. No.: I1428570 Molecular Weight: 382.4 PubChem CID: 163959

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Ibuprofen acyl-β-D-glucuronide (Ibuprofen glucuronide) is a selective TRPA1 antagonis. Ibuprofen acyl-β-D-glucuronide reduces AITC-evoked calcium response with an IC 50 value of 60μM.

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CC(C)CC1=CC=C(C=C1)C(C)C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O
• IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid
• InChIKey: ABOLXXZAJIAUGR-JPMMFUSZSA-N
• 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
• Isomeric 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
• PubChem CID: 163959
• Molecular Weight: 382.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Sugar acids and derivatives
          • Level6 Glucuronic acid derivatives
            • Level7 Glucuronides
              • Level8 O-glucuronides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Sugar acids and derivatives - Glucuronic acid derivatives - Glucuronides
• Direct Parent: O-glucuronides
• Alternative Parents: Aromatic monoterpenoids Monocyclic monoterpenoids Phenylpropanes Beta hydroxy acids and derivatives Pyrans Dicarboxylic acids and derivatives Monosaccharides Oxanes Secondary alcohols Carboxylic acid esters Polyols Carboxylic acids Acetals Oxacyclic compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-o-glucuronide - O-glucuronide - P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Monoterpenoid - Phenylpropane - Beta-hydroxy acid - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Hydroxy acid - Monosaccharide - Benzenoid - Pyran - Oxane - Carboxylic acid ester - Secondary alcohol - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Acetal - Oxacycle - Polyol - Alcohol - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y