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

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ChEBI Name 3-[4-(sulfooxy)phenyl]propanoic acid ChEBI ID CHEBI:149609 Definition An 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. Stars This entity has been manually annotated by the ChEBI Team. Submitter Mark Williams Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C9H10O6S Net Charge 0 Average Mass 246.230 Monoisotopic Mass 246.01981 InChI InChI=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) InChIKey YKAVCSNFDHAGEG-UHFFFAOYSA-N SMILES OC(=O)CCC1=CC=C(OS(O)(=O)=O)C=C1 Metabolite of Species Details Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO_0000131). See: DOI Homo sapiens (NCBI:txid9606) Found in urine (BTO:0001419). See: DOI 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): human xenobiotic metabolite Any human metabolite produced by metabolism of a xenobiotic compound in humans. View more via ChEBI Ontology ChEBI Ontology Outgoing 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 sulfate ChEBI Manual Xref Database HMDB0125171 HMDB View more database links Citations Types Sources 22939267 PubMed citation Europe PMC IND605432292 Agricola citation Europe PMC Last Modified 06 August 2020