CHEBI:64414 - 3-(3-sulfooxyphenyl)propanoic acid

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ChEBI Name 3-(3-sulfooxyphenyl)propanoic acid
ChEBI ID CHEBI:64414
Definition A monocarboxylic acid that is propionic acid carrying a 3-sulfooxyphenyl substituent at C-3.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C9H10O6S
Net Charge 0
Average Mass 246.239
Monoisotopic Mass 246.01981
InChI InChI=1S/C9H10O6S/c10-9(11)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-3,6H,4-5H2,(H,10,11)(H,12,13,14)
InChIKey IQWLPDPKVFZEOK-UHFFFAOYSA-N
SMILES C(CC=1C=C(C=CC1)OS(O)(=O)=O)C(O)=O
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): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 3-(3-sulfooxyphenyl)propanoic acid (CHEBI:64414) has functional parent propionic acid (CHEBI:30768)
3-(3-sulfooxyphenyl)propanoic acid (CHEBI:64414) has role metabolite (CHEBI:25212)
3-(3-sulfooxyphenyl)propanoic acid (CHEBI:64414) is a aryl sulfate (CHEBI:37919)
3-(3-sulfooxyphenyl)propanoic acid (CHEBI:64414) is a monocarboxylic acid (CHEBI:25384)
3-(3-sulfooxyphenyl)propanoic acid (CHEBI:64414) is conjugate acid of 3-(3-sulfooxyphenyl)propanoate(2−) (CHEBI:133701)
3-(3-sulfooxyphenyl)propanoic acid (CHEBI:64414) is conjugate acid of 3-(3-sulfooxyphenyl)propanoic acid anion (CHEBI:133700)
Incoming 3-(3-sulfooxyphenyl)propanoate(2−) (CHEBI:133701) is conjugate base of 3-(3-sulfooxyphenyl)propanoic acid (CHEBI:64414)
3-(3-sulfooxyphenyl)propanoic acid anion (CHEBI:133700) is conjugate base of 3-(3-sulfooxyphenyl)propanoic acid (CHEBI:64414)
IUPAC Name
3-[3-(sulfooxy)phenyl]propanoic acid
Synonyms Sources
3-(3-hydroxyphenyl)propanoic acid sulfate ChEBI
3-(m-sulfooxyphenyl)propanoic acid ChEBI
mhppa sulfate ChEBI
Registry Numbers Types Sources
3353649 Reaxys Registry Number Reaxys
86321-32-6 CAS Registry Number ChemIDplus
Citation Waiting for Citations Type Source
17190852 PubMed citation Europe PMC
Last Modified
10 October 2016