Record Information
Version1.0
Creation date2010-04-08 22:14:08 UTC
Update date2019-11-26 03:17:06 UTC
Primary IDFDB019102
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-Malonylanthranilic acid
Description2-(Malonylamino)benzoic acid 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. 2-(Malonylamino)benzoic acid has been detected, but not quantified in, nuts. This could make 2-(malonylamino)benzoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-(Malonylamino)benzoic acid.
CAS Number53947-84-5
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility1.34 g/LALOGPS
logP0.26ALOGPS
logP1.41ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)3.19ChemAxon
pKa (Strongest Basic)-7.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area103.7 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity54.52 m³·mol⁻¹ChemAxon
Polarizability20.38 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H9NO5
IUPAC name2-(2-carboxyacetamido)benzoic acid
InChI IdentifierInChI=1S/C10H9NO5/c12-8(5-9(13)14)11-7-4-2-1-3-6(7)10(15)16/h1-4H,5H2,(H,11,12)(H,13,14)(H,15,16)
InChI KeyZDSSCYCDBASEJQ-UHFFFAOYSA-N
Isomeric SMILESOC(=O)CC(=O)NC1=CC=CC=C1C(O)=O
Average Molecular Weight223.1822
Monoisotopic Molecular Weight223.048072403
Classification
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
  • Benzoic acid
  • Anilide
  • Benzoyl
  • N-arylamide
  • Dicarboxylic acid or derivatives
  • 1,3-dicarbonyl compound
  • Vinylogous amide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organonitrogen compound
  • Organic oxide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSN-Malonylanthranilic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-5920000000-6a0a26330b4c8bcc2ebcSpectrum
Predicted GC-MSN-Malonylanthranilic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dr-9482000000-eda068a249e4625331c7Spectrum
Predicted GC-MSN-Malonylanthranilic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0960000000-64fc6a5f8ba7bfb3e1dd2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-2910000000-668a44cbbfe2e1449c002016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f76-9600000000-e12348a5340ec3d99efd2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00b9-1940000000-04d3622576af0a7f7b062016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-2900000000-a94870c3ff32cbae86d02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9600000000-abe669f5090a3f2199ee2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9400000000-a856f2b65e16f5a0d8df2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-9100000000-7bfc27d77c9c2919404b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-67e8c072fff4814f1d3c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-dfbfe9e3c1ad855f375f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-2a84382389cb76e37ea52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-6900000000-95b9e07d602c6bc2cc892021-09-22View Spectrum
NMRNot Available
ChemSpider ID388954
ChEMBL IDCHEMBL1342669
KEGG Compound IDC03147
Pubchem Compound ID439922
Pubchem Substance IDNot Available
ChEBI ID52430
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39495
CRC / DFC (Dictionary of Food Compounds) IDBLS86-X:LPC97-H
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference