Showing metabocard for 2-Methylbenzoic acid (BMDB0062214)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-07-17 17:19:48 UTC
Update Date2020-04-22 15:51:36 UTC
BMDB IDBMDB0062214
Secondary Accession Numbers
  • BMDB62214
Metabolite Identification
Common Name2-Methylbenzoic acid
Description2-Methylbenzoic acid, also known as 2-toluic acid or O-methylbenzoate, belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. Based on a literature review a significant number of articles have been published on 2-Methylbenzoic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Toluic acidChEBI
O-Toluylic acidChEBI
Orthotoluic acidChEBI
O-MethylbenzoateKegg
O-Toluic acidKegg
2-ToluateGenerator
O-ToluylateGenerator
OrthotoluateGenerator
O-Methylbenzoic acidGenerator
O-ToluateGenerator
2-MethylbenzoateGenerator
2-Toluic acid, cadmium saltHMDB
2-Toluic acid, sodium salt, 11C-labeledHMDB
2-Methylbenzoic acidChEBI
Chemical FormulaC8H8O2
Average Molecular Weight136.1479
Monoisotopic Molecular Weight136.0524295
IUPAC Name2-methylbenzoic acid
Traditional Nameo-toluic acid
CAS Registry Number118-90-1
SMILES
CC1=C(C=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
InChI KeyZWLPBLYKEWSWPD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acids
Alternative Parents
Substituents
  • Benzoic acid
  • Benzoyl
  • Toluene
  • 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
StatusDetected but not Quantified
Origin
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.03ALOGPS
logP2.14ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)3.96ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.36 m³·mol⁻¹ChemAxon
Polarizability13.95 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0002340
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098186
KNApSAcK IDC00000487
Chemspider ID8070
KEGG Compound IDC07215
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkO-Toluic_acid
METLIN IDNot Available
PubChem Compound8373
PDB IDNot Available
ChEBI ID36632
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Xi X, Kwok LY, Wang Y, Ma C, Mi Z, Zhang H: Ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry MS(E)-based untargeted milk metabolomics in dairy cows with subclinical or clinical mastitis. J Dairy Sci. 2017 Jun;100(6):4884-4896. doi: 10.3168/jds.2016-11939. Epub 2017 Mar 23. [PubMed:28342601 ]