Common Name |
N-Phenylacetylaspartic acid
Description |
N-Phenylacetylaspartic acid is found in plises. N-Phenylacetylaspartic acid is a constituent of pea (Pisum sativum).N-Phenylacetylaspartic acid belongs to the family of N-acyl-alpha Amino Acids and Derivatives. These are compounds containing an alpha amino acid which bears an acyl group at his terminal nitrogen atom.
Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29355 (N-Phenylacetylaspartic acid)
Synonyms |
Not Available
Chemical Formlia |
C12H13NO5
Average Molecliar Weight |
251.2353
Monoisotopic Molecliar Weight |
251.079372531
IUPAC Name |
2-(2-phenylacetamido)butanedioic acid
Traditional Name |
2-(2-phenylacetamido)butanedioic acid
CAS Registry Number |
2752-32-1
SMILES |
OC(=O)CC(NC(=O)CC1=CC=CC=C1)C(O)=O
InChI Identifier |
InChI=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 Key |
SVFKZPQPMMZHLZ-UHFFFAOYSA-N
Chemical Taxonomy |
Description |
This compound belongs to the class of chemical entities known as aspartic acid and derivatives. These are compounds containing an aspartic acid or a derivative thereof resliting 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.
Kingdom |
Chemical entities
Super Class |
Organic compounds
Class |
Organic acids and derivatives
Sub Class |
Carboxylic acids and derivatives
Direct Parent |
Aspartic acid and derivatives
Alternative Parents |
N-acyl-alpha amino acids
Phenylacetamides
Dicarboxylic acids and derivatives
Secondary carboxylic acid amides
Carboxylic acids
Organopnictogen compounds
Organonitrogen compounds
Organic oxides
Hydrocarbon derivatives
Carbonyl compounds
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
Molecliar Framework |
Aromatic homomonocyclic compounds
External Descriptors |
Not Available
Ontology |
Status |
Expected but not Quantified
Origin |
Endogenous
Food
Biofunction |
Not Available
Application |
Nutrient
Cellliar locations |
Cytoplasm
Extracellliar
Physical Properties |
State |
Not Available
Experimental Properties |
Property |
Value |
Reference |
Melting Point136 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties |
Property |
Value |
Source |
Water Solubility1.5 mg/mLALOGPS
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 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity60.7 m3·mol-1ChemAxon
Polarizability24.2 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
Spectra |
Spectra |
Spectrum Type |
Description |
Splash Key |
|
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
Biological Properties |
Cellliar Locations |
Cytoplasm
Extracellliar
Biofluid Locations |
Not Available
Tissue Location |
Not Available
Pathways |
Not Available
Normal Concentrations |
Not Available |
Abnormal Concentrations |
|
Not Available
Associated Disorders and Diseases |
Disease References |
None
Associated OMIM IDs |
None
External Links |
DrugBank ID |
Not Available
DrugBank Metabolite ID |
Not Available
Phenol Explorer Compound ID |
Not Available
Phenol Explorer Metabolite ID |
Not Available
FoodDB ID |
FDB000420
KNApSAcK ID |
Not Available
Chemspider ID |
489124
KEGG Compound ID |
Not Available
BioCyc ID |
Not Available
BiGG ID |
Not Available
Wikipedia Link |
Not Available
NuGOwiki Link |
HMDB29355
Metagene Link |
HMDB29355
METLIN ID |
Not Available
PubChem Compound |
562665
PDB ID |
Not Available
ChEBI ID |
Not Available
Product: Inosine
References |
Synthesis Reference |
Not Available |
Material Safety Data Sheet (MSDS) |
Not Available |
General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 1359584