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InChI=1S/CH4O/c1-2/h2H,1H3
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> Main
CHEBI:78250 - valerylsalicylic acid
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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.
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Formula
C12H14O4
Net Charge
0
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 (Br
o
nsted base).
(via
oxoacid
)
Biological Role
(s):
cyclooxygenase 1 inhibitor
A cyclooxygenase inhibitor that interferes with the action of cyclooxygenase 1.
View more via ChEBI Ontology
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
Synonyms
Sources
2-pentanoyloxybenzoic acid
ChEBI
2-valeryloxybenzoic acid
ChEBI
O
-pentanoylsalicylic acid
ChEBI
O
-valerylsalicylic acid
ChEBI
Salicylic acid, valerate
ChemIDplus
valeryl salicylate
ChEBI
Manual Xref
Database
LSM-25643
LINCS
View more database links
Registry Numbers
Types
Sources
3292055
Reaxys Registry Number
Reaxys
64206-54-8
CAS Registry Number
ChemIDplus
Citations
Types
Sources
7872783
PubMed citation
Europe PMC
9689531
PubMed citation
Europe PMC
9836494
PubMed citation
Europe PMC
9927229
PubMed citation
Europe PMC
9990676
PubMed citation
Europe PMC
Last Modified
25 February 2016