Showing Compound L-Aspartyl-4-phosphate (FDB028892)

Record Information

Version

1.0

Creation date

2011-09-21 01:46:53 UTC

Update date

2019-11-26 03:21:29 UTC

Primary ID

FDB028892

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

L-Aspartyl-4-phosphate

Description

L-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 Number

22138-53-0

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
4-O-L-Aspartate	HMDB
4-Phospho-L-aspartate	HMDB
4-phospho-L-aspartate	hmdb
L-4-Aspartyl ate	HMDB
L-4-Aspartyl phosphate	HMDB
L-4-aspartyl phosphate	hmdb
L-Aspartyl-4-p	HMDB
L-aspartyl-4-P	hmdb
L-Aspartyl-4-phosphoric acid	Generator
L-Aspartyl-b-ate	HMDB

Showing 1 to 10 of 25 entries

Predicted Properties

Property	Value	Source
Water Solubility	13.2 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-3.4	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	1.08	ChemAxon
pKa (Strongest Basic)	8.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	147.15 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	37.69 m³·mol⁻¹	ChemAxon
Polarizability	16.08 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C4H8NO7P

IUPAC name

2-amino-4-oxo-4-(phosphonooxy)butanoic acid

InChI Identifier

InChI=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 Key

IXZNKTPIYKDIGG-UHFFFAOYSA-N

Isomeric SMILES

NC(CC(=O)OP(O)(O)=O)C(O)=O

Average Molecular Weight

213.0826

Monoisotopic Molecular Weight

213.003838127

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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Aspartic 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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Biofluid and excreta:

Urine

Source:

Biological:

Plant:

Animal

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	L-Aspartyl-4-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0002-9100000000-9a4ebec80a996ceb6040	Spectrum
Predicted GC-MS	L-Aspartyl-4-phosphate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00xr-9510000000-fa31ef1b6e354291d94f	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-4910000000-7a0e522ac0bb6aada3ae	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00xs-9400000000-090a883ab8d4353e4af2	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-2a76e0c5095038de7b5e	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9220000000-92fa110ca2d5693f4ec6	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-e85bd4bcd5e9577442b2	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-2fb9c2e1a0877c05b10e	2015-09-15	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

809

ChEMBL ID

Not Available

KEGG Compound ID

C03082

Pubchem Compound ID

832

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB12250

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Abalone	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Abiyuch	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis, HMDB
Acerola	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis, HMDB
Acorn	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis, HMDB
Adzuki bean	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis, HMDB
Agar	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Agave	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis, HMDB
Alaska blueberry	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis, HMDB
Alaska wild rhubarb	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis, HMDB
Alfalfa	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis, HMDB