ChemFOnt: Showing chemical card for Histidylaspartic acid (CFc000010143)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:57:29 UTC

Chemfont ID

CFc000010143

Molecule Identification

Common Name

Histidylaspartic acid

Definition

Histidylaspartic acid is a dipeptide composed of histidine and aspartic acid. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling 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
HD	ChEBI
Histidinyl-aspartate	ChEBI
Histidylaspartate	ChEBI
L-His-L-asp	ChEBI
Histidinyl-aspartic acid	Generator
H-D Dipeptide	HMDB
HD Dipeptide	HMDB
His-asp	HMDB
Histidine aspartate dipeptide	HMDB
Histidine aspartic acid dipeptide	HMDB
Histidine-aspartate dipeptide	HMDB
Histidine-aspartic acid dipeptide	HMDB
Histidinylaspartate	HMDB
Histidinylaspartic acid	HMDB
Histidyl-aspartate	HMDB
Histidyl-aspartic acid	HMDB
L-Histidinyl-L-aspartate	HMDB
L-Histidinyl-L-aspartic acid	HMDB
L-Histidyl-L-aspartate	HMDB
L-Histidyl-L-aspartic acid	HMDB
N-Histidinylaspartate	HMDB
N-Histidinylaspartic acid	HMDB
N-Histidylaspartate	HMDB
N-Histidylaspartic acid	HMDB
N-L-Histidinyl-L-aspartate	HMDB
N-L-Histidinyl-L-aspartic acid	HMDB
N-L-Histidyl-L-aspartate	HMDB
N-L-Histidyl-L-aspartic acid	HMDB
Histidylaspartic acid	ChEBI

Chemical Formula

C₁₀H₁₄N₄O₅

Average Molecular Weight

270.245

Monoisotopic Molecular Weight

270.096419567

IUPAC Name

(2S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]butanedioic acid

Traditional Name

(2S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]butanedioic acid

CAS Registry Number

41658-60-0

SMILES

N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C10H14N4O5/c11-6(1-5-3-12-4-13-5)9(17)14-7(10(18)19)2-8(15)16/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1

InChI Key

MDCTVRUPVLZSPG-BQBZGAKWSA-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
Histidine or derivatives
Aspartic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Acyl-homoserine
N-acyl-l-alpha-amino acid
Acyl-l-homoserine
Alpha-amino acid amide
Alpha-amino acid or derivatives
Imidazolyl carboxylic acid derivative
Aralkylamine
Dicarboxylic acid or derivatives
Fatty amide
Fatty acyl
Azole
Imidazole
Heteroaromatic compound
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxamide group
Organoheterocyclic compound
Carboxylic acid
Azacycle
Primary amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Primary aliphatic amine
Organic oxide
Carbonyl group
Amine
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

dipeptide (CHEBI:73925 )

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0028881)

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	5.91 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-5.6	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.12	ChemAxon
pKa (Strongest Basic)	7.84	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	158.4 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	60.83 m³·mol⁻¹	ChemAxon
Polarizability	25.11 Å³	ChemAxon
Number of Rings	1	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

HMDB0028881

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111910

KNApSAcK ID

Not Available

Chemspider ID

5383051

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7020094

PDB ID

Not Available

ChEBI ID

73925

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Histidylaspartic acid (CFc000010143)

MOL for CFc000010143 (Histidylaspartic acid)

3D MOL for CFc000010143 (Histidylaspartic acid)

3D SDF for CFc000010143 (Histidylaspartic acid)

3D-SDF for CFc000010143 (Histidylaspartic acid)

PDB for CFc000010143 (Histidylaspartic acid)

3D PDB for CFc000010143 (Histidylaspartic acid)

SMILES for CFc000010143 (Histidylaspartic acid)

INCHI for CFc000010143 (Histidylaspartic acid)

Structure for CFc000010143 (Histidylaspartic acid)

3D Structure for CFc000010143 (Histidylaspartic acid)