EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:149609 - 3-[4-(sulfooxy)phenyl]propanoic acid

ChEBI IDCHEBI:149609
ChEBI Name3-[4-(sulfooxy)phenyl]propanoic acid
Stars
DefinitionAn aryl sulfate that is phenyl hydrogen sulfate substituted by a 2-carboxyethyl group at position 4. It is a human xenobiotic metabolite found in human plasma and urine after thyme consumption.
Last Modified6 August 2020
Submittermwilliams
DownloadsMolfile
FormulaC9H10O6S
Net Charge0
Average Mass246.240
Monoisotopic Mass246.01981
SMILESO=C(O)CCc1ccc(OS(=O)(=O)O)cc1
InChIInChI=1S/C9H10O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-2,4-5H,3,6H2,(H,10,11)(H,12,13,14)
InChIKeyYKAVCSNFDHAGEG-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
blood plasma (BTO_0000131) DOI (10.1016/j.foodres.2014.05.009)
urine (BTO:0001419) DOI (10.1016/j.foodres.2014.05.009)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
ChEBI Ontology
Outgoing Relation(s)
3-[4-(sulfooxy)phenyl]propanoic acid (CHEBI:149609) has role human xenobiotic metabolite (CHEBI:76967)
3-[4-(sulfooxy)phenyl]propanoic acid (CHEBI:149609) is a aryl sulfate (CHEBI:37919)
3-[4-(sulfooxy)phenyl]propanoic acid (CHEBI:149609) is a monocarboxylic acid (CHEBI:25384)
IUPAC Name 
3-[4-(sulfooxy)phenyl]propanoic acid
Synonym  Source
hydroxyphenylpropionic acid sulfateChEBI
Manual XrefsDatabases
HMDB0125171HMDB
Citations