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Showing Compound N-Phenylacetylaspartic acid (FDB000420)

Record Information
Version1.0
Creation date2010-04-08 22:04:33 UTC
Update date2020-02-24 19:10:07 UTC
Primary IDFDB000420
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-Phenylacetylaspartic acid
DescriptionN-Phenylacetylaspartic acid belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-Phenylacetylaspartic acid has been detected, but not quantified in, common peas (Pisum sativum) and pulses. This could make N-phenylacetylaspartic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-Phenylacetylaspartic acid.
CAS Number2752-32-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
N-PhenylacetylaspartateGenerator
2-[(1-Hydroxy-2-phenylethylidene)amino]butanedioateHMDB
N-Phenylacetylaspartic aciddb_source
Predicted Properties
PropertyValueSource
Water Solubility1.5 g/LALOGPS
logP0.46ALOGPS
logP0.43ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)3.67ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area103.7 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity60.7 m³·mol⁻¹ChemAxon
Polarizability24.2 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H13NO5
IUPAC name2-(2-phenylacetamido)butanedioic acid
InChI IdentifierInChI=1S/C12H13NO5/c14-10(6-8-4-2-1-3-5-8)13-9(12(17)18)7-11(15)16/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18)
InChI KeySVFKZPQPMMZHLZ-UHFFFAOYSA-N
Isomeric SMILESOC(=O)CC(NC(=O)CC1=CC=CC=C1)C(O)=O
Average Molecular Weight251.2353
Monoisotopic Molecular Weight251.079372531
Classification
Description Belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAspartic acid and derivatives
Alternative Parents
Substituents
  • Aspartic acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Phenylacetamide
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 57.37%; H 5.22%; N 5.58%; O 31.84%DFC
Melting Point136DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSN-Phenylacetylaspartic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9420000000-0fb8d93f8469843a927bSpectrum
Predicted GC-MSN-Phenylacetylaspartic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9312000000-31749c220daa28bedaa0Spectrum
Predicted GC-MSN-Phenylacetylaspartic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 6V, Negativesplash10-001i-2910000000-ad5a3ec83c307ebfa1972021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f89-2690000000-277dd09c981c810c25492016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-007c-9720000000-70a7f0c675bcf667a9cd2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000l-9100000000-c8a787bf1ed2b0e25d082016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zfr-0390000000-c42c40d89864bd35ef1b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pwi-2960000000-fccac80e3ab01871d9192016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000f-9500000000-5fa5eb27530deefac5992016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01p9-8920000000-7603dee6ecf2cf753da22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9300000000-3cbbbd229b3c5cc2ac652021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000l-9100000000-fb5da009144c4d91b6092021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2690000000-6af887b084ddf95098c02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kf-9700000000-1b1f27ef6ddc16f908442021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-171545845f29aadf865a2021-09-22View Spectrum
NMRNot Available
ChemSpider ID489124
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID562665
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29355
CRC / DFC (Dictionary of Food Compounds) IDHJB19-Y:BBY54-Y
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
FoodReference
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