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CHEBI:133199 - carboxyibuprofen

Default Structure
ChEBI IDCHEBI:133199
ChEBI Namecarboxyibuprofen
Stars
DefinitionA dicarboxylic acid that is ibuprofen in which one of the methyl groups in the isobutyl portion has been converted to the corresponding carboxylic acid.
Last Modified9 September 2016
SubmitterSteve
DownloadsMolfile
FormulaC13H16O4
Net Charge0
Average Mass236.267
Monoisotopic Mass236.10486
SMILESCC(Cc1ccc(C(C)C(=O)O)cc1)C(=O)O
InChIInChI=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)
InChIKeyDIVLBIVDYADZPL-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - PubMed (9094205)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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  Source
2,4'-(2-Carboxypropyl)phenylpropionic acidChemIDplus
2-(4-(2-Carboxypropyl)phenyl)propionic acidChemIDplus
Carboxy-ibuprofenHMDB
Ibuprofen COOHChemIDplus
Manual XrefsDatabases
HMDB0060564HMDB
Registry NumbersSources
Reaxys:5951324Reaxys
CAS:15935-54-3ChemIDplus
Citations