valerylsalicylic acid (CHEBI:78250)

ChEBI > Main

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name	valerylsalicylic acid

ChEBI ID	CHEBI:78250

Definition	A valerate ester that is salicylic acid in which the phenolic hydrogen is replaced by a valeryl (pentanoyl) group.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

Formula

C12H14O4

Net Charge

Average Mass

222.23720

Monoisotopic Mass

222.08921

InChI

InChI=1S/C12H14O4/c1-2-3-8-11(13)16-10-7-5-4-6-9(10)12(14)15/h4-7H,2-3,8H2,1H3,(H,14,15)

InChIKey

WJHZBTMHUNVIKC-UHFFFAOYSA-N

SMILES

CCCCC(=O)Oc1ccccc1C(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):	cyclooxygenase 1 inhibitor A cyclooxygenase inhibitor that interferes with the action of cyclooxygenase 1.

ChEBI Ontology
Outgoing	valerylsalicylic acid (CHEBI:78250) has functional parent salicylic acid (CHEBI:16914) valerylsalicylic acid (CHEBI:78250) has role cyclooxygenase 1 inhibitor (CHEBI:50630) valerylsalicylic acid (CHEBI:78250) is a benzoic acids (CHEBI:22723) valerylsalicylic acid (CHEBI:78250) is a salicylates (CHEBI:26596) valerylsalicylic acid (CHEBI:78250) is a valerate ester (CHEBI:50871)

IUPAC Name

2-(pentanoyloxy)benzoic acid

Last Modified

25 February 2016