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Showing metabocard for Methyl 2-aminobenzoate (HMDB0029703)

IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:09 UTC
Update Date2019-01-11 19:38:39 UTC
HMDB IDHMDB0029703
Secondary Accession Numbers
  • HMDB29703
Metabolite Identification
Common NameMethyl 2-aminobenzoate
DescriptionMethyl 2-aminobenzoate is found in alcoholic beverages. Methyl 2-aminobenzoate is found in essential oils, including bergamot, orange peel, lemon peel, jasmine, ylang-ylang and neroli. Also present in concord grape, strawberry, star fruit, wines, cocoa, black tea and rice bran. Methyl 2-aminobenzoate is a flavouring agent
Structure
Data?1547235519
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-(Methoxycarbonyl)anilineChEBI
2-Aminobenzoic acid methyl esterChEBI
2-CarbomethoxyanilineChEBI
Anthranilic acid methyl esterChEBI
Methyl O-aminobenzoateChEBI
O-Aminobenzoic acid methyl esterChEBI
O-CarbomethoxyanilineChEBI
O-Methyl anthranilateChEBI
Methyl 2-aminobenzoic acidGenerator
2-Aminobenzoate methyl esterGenerator
Anthranilate methyl esterGenerator
Methyl O-aminobenzoic acidGenerator
O-Aminobenzoate methyl esterGenerator
O-Methyl anthranilic acidGenerator
CarbomethoxyanilineHMDB
FEMA 2682HMDB
Methyl ester OF O-aminobenzoic acidHMDB
O-amino Methyl benzoateHMDB
Chemical FormulaC8H9NO2
Average Molecular Weight151.1626
Monoisotopic Molecular Weight151.063328537
IUPAC Namemethyl 2-aminobenzoate
Traditional Namemethyl anthranilate
CAS Registry Number134-20-3
SMILES
COC(=O)C1=CC=CC=C1N
InChI Identifier
InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3
InChI KeyVAMXMNNIEUEQDV-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Aminobenzoic acid or derivatives
  • Benzoate ester
  • Benzoyl
  • Aniline or substituted anilines
  • Vinylogous amide
  • Methyl ester
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point24 - 25 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.85 mg/mL at 25 °CNot Available
LogP1.88Not Available
Predicted Properties
PropertyValueSource
Water Solubility5.07 g/LALOGPS
logP1.6ALOGPS
logP1.8ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)19.4ChemAxon
pKa (Strongest Basic)2.12ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.78 m³·mol⁻¹ChemAxon
Polarizability15.22 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-9700000000-dfe3727f600ad4c1a3fcView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0gb9-4900000000-aadfdb770e0e737f8b6aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-9700000000-dfe3727f600ad4c1a3fcView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0gb9-4900000000-aadfdb770e0e737f8b6aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-6900000000-cbb0e5d181285b3afaaaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-8f28628545d92d6eba85View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-2900000000-2eab000fe93ae5bfde36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gi3-9100000000-56145c723f7acb283feeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-53f5c61d1ffff7e9c43eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-5ddd8e2bdd8ab9a9f5f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9700000000-5b947aa002295f2ebfaeView in MoNA
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
FoodDB IDFDB000897
KNApSAcK IDC00034600
Chemspider ID13858096
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethyl_anthranilate
METLIN IDNot Available
PubChem Compound8635
PDB IDNot Available
ChEBI ID73244
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .