ChemFOnt: Showing chemical card for Histidylisoleucine (CFc000010150)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:57:30 UTC

Chemfont ID

CFc000010150

Molecule Identification

Common Name

Histidylisoleucine

Definition

Histidylisoleucine is a dipeptide composed of histidine and isoleucine. 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
(2S,3S)-2-{[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino}-3-methylpentanoic acid	ChEBI
H-I	ChEBI
H-I dipeptide	ChEBI
HI	ChEBI
HI dipeptide	ChEBI
Histidine isoleucine dipeptide	ChEBI
L-Histidinyl-L-isoleucine	ChEBI
(2S,3S)-2-{[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino}-3-methylpentanoate	Generator
His-ile	HMDB
Histidine-isoleucine dipeptide	HMDB
Histidinyl-isoleucine	HMDB
Histidinylisoleucine	HMDB
Histidyl-isoleucine	HMDB
L-His-L-ile	HMDB
L-Histidyl-L-isoleucine	HMDB
N-Histidinylisoleucine	HMDB
N-Histidylisoleucine	HMDB
N-L-Histidinyl-L-isoleucine	HMDB
N-L-Histidyl-L-isoleucine	HMDB
Histidylisoleucine	ChEBI

Chemical Formula

C₁₂H₂₀N₄O₃

Average Molecular Weight

268.317

Monoisotopic Molecular Weight

268.15354052

IUPAC Name

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

Traditional Name

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

CAS Registry Number

129050-48-2

SMILES

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

InChI Identifier

InChI=1S/C12H20N4O3/c1-3-7(2)10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t7-,9-,10-/m0/s1

InChI Key

IDXZDKMBEXLFMB-HGNGGELXSA-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
Isoleucine 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
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

Feces (PMID: 27275383)

Source

Endogenous

Endogenous (HMDB: HMDB0028888)

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	4.05 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-2.4	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.6	ChemAxon
pKa (Strongest Basic)	7.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.1 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	68.39 m³·mol⁻¹	ChemAxon
Polarizability	28.21 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

HMDB0028888

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111917

KNApSAcK ID

Not Available

Chemspider ID

8075720

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9900065

PDB ID

Not Available

ChEBI ID

141437

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Histidylisoleucine (CFc000010150)

MOL for CFc000010150 (Histidylisoleucine)

3D MOL for CFc000010150 (Histidylisoleucine)

3D SDF for CFc000010150 (Histidylisoleucine)

3D-SDF for CFc000010150 (Histidylisoleucine)

PDB for CFc000010150 (Histidylisoleucine)

3D PDB for CFc000010150 (Histidylisoleucine)

SMILES for CFc000010150 (Histidylisoleucine)

INCHI for CFc000010150 (Histidylisoleucine)

Structure for CFc000010150 (Histidylisoleucine)

3D Structure for CFc000010150 (Histidylisoleucine)