Showing metabocard for 4-Hydroxy-3-methylbenzoic acid (BMDB0004815)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:10:38 UTC
Update Date2020-04-22 15:14:09 UTC
BMDB IDBMDB0004815
Secondary Accession Numbers
  • BMDB04815
Metabolite Identification
Common Name4-Hydroxy-3-methylbenzoic acid
Description4-Hydroxy-3-methylbenzoic acid, also known as 4,3-cresotic acid or 4-hydroxy-m-toluic acid, belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. Based on a literature review a small amount of articles have been published on 4-Hydroxy-3-methylbenzoic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4,3-Cresotic acidChEBI
4-Hydroxy-m-toluic acidChEBI
4,3-CresotateGenerator
4-Hydroxy-m-toluateGenerator
4-Hydroxy-3-methylbenzoateGenerator
3-Methyl-4-hydroxybenzoateHMDB
3-Methyl-4-hydroxybenzoic acidHMDB
4-Hydroxy-3-methyl-benzoateHMDB
4-Hydroxy-3-methyl-benzoic acidHMDB
4-Hydroxy-3-methoxybenzoic acidHMDB
Vanillic acidHMDB
4-Hydroxy-3-methylbenzoic acidHMDB
Chemical FormulaC8H8O3
Average Molecular Weight152.1473
Monoisotopic Molecular Weight152.047344122
IUPAC Name4-hydroxy-3-methylbenzoic acid
Traditional Name4-hydroxy-3-methylbenzoic acid
CAS Registry Number499-76-3
SMILES
CC1=CC(=CC=C1O)C(O)=O
InChI Identifier
InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)
InChI KeyLTFHNKUKQYVHDX-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentHydroxybenzoic acid derivatives
Alternative Parents
Substituents
  • Hydroxybenzoic acid
  • Benzoic acid
  • O-cresol
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Toluene
  • Phenol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility11.6 mg/mL at 100 °CNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.86ALOGPS
logP1.84ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)4.38ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.34 m³·mol⁻¹ChemAxon
Polarizability15.01 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0004815
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023425
KNApSAcK IDNot Available
Chemspider ID61446
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68138
PDB IDNot Available
ChEBI ID85239
References
Synthesis ReferenceKing, L. Carroll; McWhirter, Margaret; Barton, Daniel M. Reactions of acetophenols with iodine and pyridine and the preparation of hydroxybenzoic acids. Journal of the American Chemical Society (1945), 67 2089-92.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available