CHEBI:58744 - 3-(3,4-dihydroxyphenyl)propanoate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-(3,4-dihydroxyphenyl)propanoate
ChEBI ID CHEBI:58744
Definition A monocarboxylic acid anion that is the conjugate base of 3-(3,4-dihydroxyphenyl)propanoic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C9H9O4
Net Charge -1
Average Mass 181.16540
Monoisotopic Mass 181.050
InChI InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)/p-1
InChIKey DZAUWHJDUNRCTF-UHFFFAOYSA-M
SMILES Oc1ccc(CCC([O-])=O)cc1O
Roles Classification
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-(3,4-dihydroxyphenyl)propanoate (CHEBI:58744) has role human xenobiotic metabolite (CHEBI:76967)
3-(3,4-dihydroxyphenyl)propanoate (CHEBI:58744) is a monocarboxylic acid anion (CHEBI:35757)
3-(3,4-dihydroxyphenyl)propanoate (CHEBI:58744) is conjugate base of 3-(3,4-dihydroxyphenyl)propanoic acid (CHEBI:48400)
Incoming 3-(3,4-dihydroxyphenyl)propanoic acid (CHEBI:48400) is conjugate acid of 3-(3,4-dihydroxyphenyl)propanoate (CHEBI:58744)
IUPAC Name
3-(3,4-dihydroxyphenyl)propanoate
Synonym Source
3-(3,4-dihydroxyphenyl)propanoate UniProt
Last Modified
20 December 2014