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CHEBI:20141 - 3-methylsalicylic acid

Default Structure
ChEBI IDCHEBI:20141
ChEBI Name3-methylsalicylic acid
Stars
DefinitionA monohydroxybenzoic acid consisting of salicylic acid carrying a methyl group at the 3-position.
Last Modified25 February 2016
DownloadsMolfile
FormulaC8H8O3
Net Charge0
Average Mass152.149
Monoisotopic Mass152.04734
SMILESCc1cccc(C(=O)O)c1O
InChIInChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)
InChIKeyWHSXTWFYRGOBGO-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
bacterial xenobiotic metabolite  Any bacterial metabolite produced by metabolism of a xenobiotic compound in bacteria.
ChEBI Ontology
Outgoing Relation(s)
3-methylsalicylic acid (CHEBI:20141) has functional parent salicylic acid (CHEBI:16914)
3-methylsalicylic acid (CHEBI:20141) has role bacterial xenobiotic metabolite (CHEBI:76976)
3-methylsalicylic acid (CHEBI:20141) is a monohydroxybenzoic acid (CHEBI:25389)
3-methylsalicylic acid (CHEBI:20141) is conjugate acid of 3-methylsalicylate (CHEBI:231638)
Incoming Relation(s)
3-methylsalicylate (CHEBI:231638) is conjugate base of 3-methylsalicylic acid (CHEBI:20141)
IUPAC Name 
2-hydroxy-3-methylbenzoic acid
INNs  Source
acide hydroxytoluiqueChemIDplus
acido hidroxitoluicoChemIDplus
acidum hydroxytoluicumChemIDplus
hydroxytoluic acidChemIDplus
Synonyms  Source
2,3-Cresotinic acidChemIDplus
2-Hydroxy-3-methylbenzoic acidChemIDplus
2-Hydroxy-m-toluic acidChemIDplus
2-Hydroxy-m-toluic acidNIST Chemistry WebBook
3-Methyl-2-hydroxybenzoic acidChemIDplus
3-MethylsalicylsäureChemIDplus
Manual XrefsDatabases
C14088KEGG COMPOUND
HMDB0002390HMDB
LSM-25625LINCS
Registry NumbersSources
Reaxys:2086811Reaxys
CAS:83-40-9NIST Chemistry WebBook
CAS:83-40-9ChemIDplus
Citations