ChemFOnt: Showing chemical card for Asparaginylglutamic acid (CFc000009999)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:57:18 UTC

Chemfont ID

CFc000009999

Molecule Identification

Common Name

Asparaginylglutamic acid

Definition

Asparaginylglutamic acid is a dipeptide composed of asparagine and glutamic acid. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
L-Asn-L-glu	ChEBI
NE	ChEBI
Asparaginylglutamate	Generator
Asn-glu	HMDB
Asparagine glutamate dipeptide	HMDB
Asparagine glutamic acid dipeptide	HMDB
Asparagine-glutamate dipeptide	HMDB
Asparagine-glutamic acid dipeptide	HMDB
Asparaginyl-glutamate	HMDB
Asparaginyl-glutamic acid	HMDB
L-Asparaginyl-L-glutamate	HMDB
L-Asparaginyl-L-glutamic acid	HMDB
N-Asparaginylglutamate	HMDB
N-Asparaginylglutamic acid	HMDB
N-e Dipeptide	HMDB
N-L-Asparaginyl-L-glutamate	HMDB
N-L-Asparaginyl-L-glutamic acid	HMDB
NE dipeptide	HMDB
Asparaginylglutamic acid	ChEBI

Chemical Formula

C₉H₁₅N₃O₆

Average Molecular Weight

261.234

Monoisotopic Molecular Weight

261.096085215

IUPAC Name

(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]pentanedioic acid

Traditional Name

(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]pentanedioic acid

CAS Registry Number

20917-58-2

SMILES

N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C9H15N3O6/c10-4(3-6(11)13)8(16)12-5(9(17)18)1-2-7(14)15/h4-5H,1-3,10H2,(H2,11,13)(H,12,16)(H,14,15)(H,17,18)/t4-,5-/m0/s1

InChI Key

IIFDPDVJAHQFSR-WHFBIAKZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Glutamic acid or derivatives
Asparagine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acyl-amine
Fatty acyl
Fatty acid
Dicarboxylic acid or derivatives
Fatty amide
Amino acid
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73824 )

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0028730)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	7.19 g/L	ALOGPS
logP	-3.6	ALOGPS
logP	-5.5	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.11	ChemAxon
pKa (Strongest Basic)	7.35	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.81 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	56.44 m³·mol⁻¹	ChemAxon
Polarizability	23.96 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

External Links

HMDB ID

HMDB0028730

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111787

KNApSAcK ID

Not Available

Chemspider ID

5382948

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7019991

PDB ID

Not Available

ChEBI ID

73824

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Asparaginylglutamic acid (CFc000009999)

MOL for CFc000009999 (Asparaginylglutamic acid)

3D MOL for CFc000009999 (Asparaginylglutamic acid)

3D SDF for CFc000009999 (Asparaginylglutamic acid)

3D-SDF for CFc000009999 (Asparaginylglutamic acid)

PDB for CFc000009999 (Asparaginylglutamic acid)

3D PDB for CFc000009999 (Asparaginylglutamic acid)

SMILES for CFc000009999 (Asparaginylglutamic acid)

INCHI for CFc000009999 (Asparaginylglutamic acid)

Structure for CFc000009999 (Asparaginylglutamic acid)

3D Structure for CFc000009999 (Asparaginylglutamic acid)