EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:180749 - 3-Hydroxyibuprofen

ChEBI IDCHEBI:180749
ChEBI Name3-Hydroxyibuprofen
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC13H18O3
Net Charge0
Average Mass222.284
Monoisotopic Mass222.12559
SMILESCC(CO)Cc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C13H18O3/c1-9(8-14)7-11-3-5-12(6-4-11)10(2)13(15)16/h3-6,9-10,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyHFAIHLSDLUYLQA-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
blood serum (BTO:0000133) MetaboLights (MTBLS2150)
blood serum (BTO:0000133) MetaboLights (MTBLS2150)
blood serum (BTO:0000133) MetaboLights (MTBLS2150)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3-Hydroxyibuprofen (CHEBI:180749) is a benzenes (CHEBI:22712)
3-Hydroxyibuprofen (CHEBI:180749) is a monocarboxylic acid (CHEBI:25384)
IUPAC Name 
2-[4-(3-hydroxy-2-methylpropyl)phenyl]propanoic acid
Manual XrefsDatabases
HMDB0060921HMDB
32699261ChemSpider
Registry NumbersSources
CAS:53949-54-5ChemIDplus