ChemFOnt: Showing chemical card for Histidylthreonine (CFc000010157)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:57:31 UTC

Chemfont ID

CFc000010157

Molecule Identification

Common Name

Histidylthreonine

Definition

Histidylthreonine is a dipeptide composed of histidine and threonine. 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-T Dipeptide	HMDB
HT Dipeptide	HMDB
His-THR	HMDB
Histidine threonine dipeptide	HMDB
Histidine-threonine dipeptide	HMDB
Histidinyl-threonine	HMDB
Histidinylthreonine	HMDB
Histidyl-threonine	HMDB
L-His-L-THR	HMDB
L-Histidinyl-L-threonine	HMDB
L-Histidyl-L-threonine	HMDB
N-Histidinylthreonine	HMDB
N-Histidylthreonine	HMDB
N-L-Histidinyl-L-threonine	HMDB
N-L-Histidyl-L-threonine	HMDB
Histidylthreonine	HMDB

Chemical Formula

C₁₀H₁₆N₄O₄

Average Molecular Weight

256.262

Monoisotopic Molecular Weight

256.117155011

IUPAC Name

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

Traditional Name

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

CAS Registry Number

142879-28-5

SMILES

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

InChI Identifier

InChI=1S/C10H16N4O4/c1-5(15)8(10(17)18)14-9(16)7(11)2-6-3-12-4-13-6/h3-5,7-8,15H,2,11H2,1H3,(H,12,13)(H,14,16)(H,17,18)/t5-,7+,8+/m1/s1

InChI Key

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0028895)

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	21.4 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-4.4	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	7.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	141.33 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	60.75 m³·mol⁻¹	ChemAxon
Polarizability	24.98 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

HMDB0028895

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111924

KNApSAcK ID

Not Available

Chemspider ID

8053970

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9878293

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Histidylthreonine (CFc000010157)

MOL for CFc000010157 (Histidylthreonine)

3D MOL for CFc000010157 (Histidylthreonine)

3D SDF for CFc000010157 (Histidylthreonine)

3D-SDF for CFc000010157 (Histidylthreonine)

PDB for CFc000010157 (Histidylthreonine)

3D PDB for CFc000010157 (Histidylthreonine)

SMILES for CFc000010157 (Histidylthreonine)

INCHI for CFc000010157 (Histidylthreonine)

Structure for CFc000010157 (Histidylthreonine)

3D Structure for CFc000010157 (Histidylthreonine)