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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:33 UTC
Update Date2019-07-23 06:10:57 UTC
HMDB IDHMDB0032388
Secondary Accession Numbers
  • HMDB32388
Metabolite Identification
Common NameMethyl n-acetylanthranilate
DescriptionMethyl n-acetylanthranilate, also known as 2-(acetylamino)-benzoic acid or methyl 2-(acetylamino)benzoate, belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. Methyl n-acetylanthranilate is an extremely weak basic (essentially neutral) compound (based on its pKa). Methyl n-acetylanthranilate is a very mild, fruity, and powdery tasting compound. Outside of the human body,.
Structure
Data?1563862257
Synonyms
ValueSource
Methyl N-acetylanthranilic acidGenerator
2-(Acetylamino)-benzoic acidHMDB
2-Acetylaminobenzoic acid, methyl esterHMDB
Anthranilic acid, N-acetyl-, methyl esterHMDB
Anthranilic acid, N-acetyl-, methyl ester (8ci)HMDB
Benzoic acid, 2-(acetylamino)-, methyl esterHMDB
Methyl 2-(acetylamino)benzoateHMDB
Methyl N-acetoanthranilateHMDB
N-Acetyl methyl anthranilateHMDB
N-AcetylanthranilateHMDB
N-Acetylanthranilic acidHMDB
N-[2-(Methoxycarbonyl)phenyl]ethanimidateGenerator
Chemical FormulaC10H11NO3
Average Molecular Weight193.1992
Monoisotopic Molecular Weight193.073893223
IUPAC Namemethyl 2-acetamidobenzoate
Traditional Namemethyl 2-acetamidobenzoate
CAS Registry Number2719-08-6
SMILES
COC(=O)C1=CC=CC=C1NC(C)=O
InChI Identifier
InChI=1S/C10H11NO3/c1-7(12)11-9-6-4-3-5-8(9)10(13)14-2/h3-6H,1-2H3,(H,11,12)
InChI KeyUYQKZKVNYKOXHG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentAcylaminobenzoic acid and derivatives
Alternative Parents
Substituents
  • Acylaminobenzoic acid or derivatives
  • Acetanilide
  • Benzoate ester
  • N-acetylarylamine
  • Anilide
  • Benzoyl
  • N-arylamide
  • Acetamide
  • Vinylogous amide
  • Methyl ester
  • Carboxamide group
  • Carboxylic acid ester
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP1.65Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.99 g/LALOGPS
logP1.46ALOGPS
logP1.86ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)12.55ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.4 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.95 m³·mol⁻¹ChemAxon
Polarizability19.74 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0h4o-3900000000-09aca43ca7b5c7498a3dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f6x-0900000000-eaba09e4747037493071Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-40469fdcb699f98f8852Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v4l-5900000000-db1d6b704d93ee53a7daSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-5cf8c42a1b494186c472Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6x-1900000000-2015760075b0b9e10b4dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-5900000000-94832726fcf935953d5eSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009808
KNApSAcK IDNot Available
Chemspider ID16658
KEGG Compound IDC06332
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17623
PDB IDNot Available
ChEBI ID16803
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .