carboxyibuprofen (CHEBI:133199)

ChEBI > Main

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name	carboxyibuprofen

ChEBI ID	CHEBI:133199

Definition	A dicarboxylic acid that is ibuprofen in which one of the methyl groups in the isobutyl portion has been converted to the corresponding carboxylic acid.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

Formula

C13H16O4

Net Charge

Average Mass

236.264

Monoisotopic Mass

236.10486

InChI

InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17)

InChIKey

DIVLBIVDYADZPL-UHFFFAOYSA-N

SMILES

C=1C=C(C=CC1C(C(=O)O)C)CC(C(=O)O)C

Metabolite of Species	Details
Homo sapiens (NCBI:txid9606)	See: PubMed

Roles Classification
Chemical Role(s):	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid )

Biological Role(s):	drug metabolite

ChEBI Ontology
Outgoing	carboxyibuprofen (CHEBI:133199) has functional parent ibuprofen (CHEBI:5855) carboxyibuprofen (CHEBI:133199) has role drug metabolite (CHEBI:49103) carboxyibuprofen (CHEBI:133199) is a dicarboxylic acid (CHEBI:35692) carboxyibuprofen (CHEBI:133199) is conjugate acid of carboxyibuprofen anion (CHEBI:133198) carboxyibuprofen (CHEBI:133199) is conjugate acid of carboxyibuprofen(2−) (CHEBI:133200)

Incoming	carboxyibuprofen anion (CHEBI:133198) is conjugate base of carboxyibuprofen (CHEBI:133199) carboxyibuprofen(2−) (CHEBI:133200) is conjugate base of carboxyibuprofen (CHEBI:133199)

IUPAC Name

3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid

Synonyms	Sources
2,4'-(2-Carboxypropyl)phenylpropionic acid	ChemIDplus
2-(4-(2-Carboxypropyl)phenyl)propionic acid	ChemIDplus
Carboxy-ibuprofen	HMDB
Ibuprofen COOH	ChemIDplus

Last Modified

09 September 2016