MiMeDB: Showing metabocard for L-Aspartyl-4-phosphate (MMDBc0029927)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:47:09 UTC

Update Date

2022-08-31 17:37:40 UTC

Metabolite ID

MMDBc0029927

Metabolite Identification

Common Name

L-Aspartyl-4-phosphate

Description

L-Aspartyl-4-phosphate is involved in both the lysine biosynthesis and homoserine biosynthesis pathways.

Structure

MOL SDF PDB SMILES InChI

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      20.710 -17.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.940 -18.733   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.250 -17.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.710 -20.067   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      18.400 -18.733   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0      23.020 -18.733   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      19.940 -21.401   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      22.250 -20.067   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      23.584 -13.963   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      20.916 -15.503   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      21.480 -13.399   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      23.020 -16.066   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0      22.250 -14.733   0.000  0.00  0.00           P+0
CONECT    1    2    3                                                       
CONECT    2    1    5    4                                                  
CONECT    3    1    6   12                                                  
CONECT    4    2    7    8                                                  
CONECT    5    2                                                            
CONECT    6    3                                                            
CONECT    7    4                                                            
CONECT    8    4                                                            
CONECT    9   13                                                            
CONECT   10   13                                                            
CONECT   11   13                                                            
CONECT   12    3   13                                                       
CONECT   13    9   10   11   12                                             
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

Synonyms

Value	Source
L-Aspartyl-4-phosphoric acid	Generator
4-Phospho-L-aspartate	HMDB
L-4-Aspartyl phosphate	HMDB
L-Aspartyl-4-p	HMDB
L-Aspartyl-b-phosphate	HMDB
L-Aspartyl-beta-phosphate	HMDB
L-b-Aspartyl-p	HMDB
L-b-Aspartyl-phosphate	HMDB
L-beta-Aspartyl-p	HMDB
L-beta-Aspartyl-phosphate	HMDB

Molecular Formula

C₄H₈NO₇P

Average Mass

213.0826

Monoisotopic Mass

213.003838127

IUPAC Name

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

Traditional Name

aspartyl phosphate

CAS Registry Number

22138-53-0

SMILES

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

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

Chemical Taxonomy

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

Functional Ontology

Not Available

Physical Properties

State

Solid

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

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0018056	L-Aspartic acid	L-Aspartyl-4-phosphate	Lysine-sensitive aspartokinase 3	Phosphorylation	PathBank	31602464
MMDBr0018057	L-Aspartyl-4-phosphate	L-Aspartate-semialdehyde	Aspartate-semialdehyde dehydrogenase	Dehydrogenation	PathBank	31602464
MMDBr0018299	L-Aspartyl-4-phosphate	L-Aspartate-semialdehyde	Aspartate-semialdehyde dehydrogenase	Dehydrogenation	PathBank	31602464
MMDBr0019444	L-Aspartyl-4-phosphate	L-Aspartate-semialdehyde	Aspartate-semialdehyde dehydrogenase	Dehydrogenation	PathBank	31602464
MMDBr0019445	L-Aspartic acid	L-Aspartyl-4-phosphate	Aspartokinase	Phosphorylation	PathBank	31602464
MMDBr0019505	L-Aspartic acid	L-Aspartyl-4-phosphate	Aspartokinase	Phosphorylation	PathBank	31602464
MMDBr0019506	L-Aspartyl-4-phosphate	L-Aspartate-semialdehyde	Aspartate-semialdehyde dehydrogenase	Dehydrogenation	PathBank	31602464

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0012250

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028892

KNApSAcK ID

Not Available

Chemspider ID

809

KEGG Compound ID

C03082

BioCyc ID

L-BETA-ASPARTYL-P

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

832

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for L-Aspartyl-4-phosphate (MMDBc0029927)

MOL for #<Metabolite:0x00007f921fad1728>

3D MOL for #<Metabolite:0x00007f921fad1728>

3D SDF for #<Metabolite:0x00007f921fad1728>

3D-SDF for #<Metabolite:0x00007f921fad1728>

PDB for #<Metabolite:0x00007f921fad1728>

3D PDB for #<Metabolite:0x00007f921fad1728>

SMILES for #<Metabolite:0x00007f921fad1728>

INCHI for #<Metabolite:0x00007f921fad1728>

Structure for #<Metabolite:0x00007f921fad1728>

3D Structure for #<Metabolite:0x00007f921fad1728>