ChemFOnt: Showing chemical card for Histidylasparagine (CFc000010142)

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

CFc000010142

Molecule Identification

Common Name

Histidylasparagine

Definition

Histidylasparagine is a dipeptide composed of histidine and asparagine. 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
H-N Dipeptide	HMDB
HN Dipeptide	HMDB
His-asn	HMDB
Histidine asparagine dipeptide	HMDB
Histidine-asparagine dipeptide	HMDB
Histidinyl-asparagine	HMDB
Histidinylasparagine	HMDB
Histidyl-asparagine	HMDB
L-His-L-asn	HMDB
L-Histidinyl-L-asparagine	HMDB
L-Histidyl-L-asparagine	HMDB
N2-Histidinylasparagine	HMDB
N2-Histidylasparagine	HMDB
N2-L-Histidinyl-L-asparagine	HMDB
N2-L-Histidyl-L-asparagine	HMDB
Histidylasparagine	HMDB

Chemical Formula

C₁₀H₁₅N₅O₄

Average Molecular Weight

269.261

Monoisotopic Molecular Weight

269.112403983

IUPAC Name

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

Traditional Name

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

CAS Registry Number

158691-82-8

SMILES

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

InChI Identifier

InChI=1S/C10H15N5O4/c11-6(1-5-3-13-4-14-5)9(17)15-7(10(18)19)2-8(12)16/h3-4,6-7H,1-2,11H2,(H2,12,16)(H,13,14)(H,15,17)(H,18,19)/t6-,7-/m0/s1

InChI Key

WSDOHRLQDGAOGU-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
Asparagine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Imidazolyl carboxylic acid derivative
Aralkylamine
Fatty amide
Fatty acyl
Azole
Imidazole
Heteroaromatic compound
Primary carboxylic acid amide
Amino acid
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Azacycle
Carboxylic acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Primary amine
Amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Primary aliphatic amine
Organic oxide
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0028880)

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	9.45 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-5.2	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.26	ChemAxon
pKa (Strongest Basic)	7.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	164.19 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	62.65 m³·mol⁻¹	ChemAxon
Polarizability	25.5 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

HMDB0028880

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111909

KNApSAcK ID

Not Available

Chemspider ID

8075731

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9900076

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Histidylasparagine (CFc000010142)

MOL for CFc000010142 (Histidylasparagine)

3D MOL for CFc000010142 (Histidylasparagine)

3D SDF for CFc000010142 (Histidylasparagine)

3D-SDF for CFc000010142 (Histidylasparagine)

PDB for CFc000010142 (Histidylasparagine)

3D PDB for CFc000010142 (Histidylasparagine)

SMILES for CFc000010142 (Histidylasparagine)

INCHI for CFc000010142 (Histidylasparagine)

Structure for CFc000010142 (Histidylasparagine)

3D Structure for CFc000010142 (Histidylasparagine)