Survey with prize
Record Information
Version1.0
Creation date2011-09-21 01:46:53 UTC
Update date2019-11-26 03:21:29 UTC
Primary IDFDB028892
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameL-Aspartyl-4-phosphate
DescriptionL-Aspartyl-4-phosphate is involved in both the lysine biosynthesis I and homoserine biosynthesis pathways. In the lysine biosynthesis I pathway, L-Aspartyl-4-phosphate is produced from a reaction between L-aspartate and ATP, with ADP as a byproduct. The reaction is catalyzed by aspartate kinase. L-aspartyl-4-phosphate reacts with NADPH to produce phosphate, L-aspartate-semialdehyde, and NADP+ . Aspartate-semialdehyde dehydrogenase catalyzes this reaction. In the homoserine biosynthesis pathway, L-Aspartyl-4-phosphate is produced from a reaction between L-aspartate and ATP, with ADP as a byproduct. The reaction is catalyzed by aspartate kinase. L-aspartyl-4-phosphate reacts with NADPH to produce phosphate, L-aspartate-semialdehyde, and NADP+ . Aspartate-semialdehyde dehydrogenase catalyzes this reaction. [HMDB]. L-Aspartyl-4-phosphate is found in many foods, some of which are oyster mushroom, java plum, lowbush blueberry, and prairie turnip.
CAS Number22138-53-0
Structure
Thumb
Synonyms
SynonymSource
L-Aspartyl-4-phosphoric acidGenerator
4-Phospho-L-aspartateHMDB
L-4-Aspartyl phosphateHMDB
L-Aspartyl-4-pHMDB
L-Aspartyl-b-phosphateHMDB
L-Aspartyl-beta-phosphateHMDB
L-b-Aspartyl-pHMDB
L-b-Aspartyl-phosphateHMDB
L-beta-Aspartyl-pHMDB
L-beta-Aspartyl-phosphateHMDB
4-O-L-AspartateHMDB
4-phospho-L-aspartatehmdb
L-4-Aspartyl ateHMDB
L-4-aspartyl phosphatehmdb
L-aspartyl-4-Phmdb
L-Aspartyl-b-ateHMDB
L-aspartyl-b-phosphatehmdb
L-Aspartyl-beta-ateHMDB
L-aspartyl-beta-phosphatehmdb
L-b-Aspartyl-ateHMDB
L-b-aspartyl-Phmdb
L-b-aspartyl-phosphatehmdb
L-beta-Aspartyl-ateHMDB
L-beta-aspartyl-Phmdb
L-beta-aspartyl-phosphatehmdb
Predicted Properties
PropertyValueSource
Water Solubility13.2 g/LALOGPS
logP-1.9ALOGPS
logP-3.4ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)1.08ChemAxon
pKa (Strongest Basic)8.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area147.15 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.69 m³·mol⁻¹ChemAxon
Polarizability16.08 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H8NO7P
IUPAC name2-amino-4-oxo-4-(phosphonooxy)butanoic acid
InChI IdentifierInChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)
InChI KeyIXZNKTPIYKDIGG-UHFFFAOYSA-N
Isomeric SMILESNC(CC(=O)OP(O)(O)=O)C(O)=O
Average Molecular Weight213.0826
Monoisotopic Molecular Weight213.003838127
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
  • Alpha-amino acid
  • Acyl monophosphate
  • Acyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Fatty acid
  • Carboxylic acid salt
  • Amino acid
  • Carboxylic acid
  • Organic salt
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Amine
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
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-MSL-Aspartyl-4-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9100000000-9a4ebec80a996ceb6040Spectrum
Predicted GC-MSL-Aspartyl-4-phosphate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00xr-9510000000-fa31ef1b6e354291d94fSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-4910000000-7a0e522ac0bb6aada3aeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xs-9400000000-090a883ab8d4353e4af2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-2a76e0c5095038de7b5eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9220000000-92fa110ca2d5693f4ec6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-e85bd4bcd5e9577442b2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-2fb9c2e1a0877c05b10eSpectrum
NMRNot Available
ChemSpider ID809
ChEMBL IDNot Available
KEGG Compound IDC03082
Pubchem Compound ID832
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB12250
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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