ChemFOnt: Showing chemical card for Threonylhistidine (CFc000010316)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:57:43 UTC

Chemfont ID

CFc000010316

Molecule Identification

Common Name

Threonylhistidine

Definition

Threonylhistidine is a dipeptide composed of threonine and histidine. 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
L-THR-L-His	ChEBI
T-H	ChEBI
TH	ChEBI
L-Threoninyl-L-histidine	HMDB
L-Threonyl-L-histidine	HMDB
N-L-Threoninyl-L-histidine	HMDB
N-L-Threonyl-L-histidine	HMDB
N-Threoninylhistidine	HMDB
N-Threonylhistidine	HMDB
T-H Dipeptide	HMDB
TH Dipeptide	HMDB
THR-His	HMDB
Threonine histidine dipeptide	HMDB
Threonine-histidine dipeptide	HMDB
Threoninyl-histidine	HMDB
Threoninylhistidine	HMDB
Threonyl-histidine	HMDB
Threonylhistidine	HMDB

Chemical Formula

C₁₀H₁₆N₄O₄

Average Molecular Weight

256.262

Monoisotopic Molecular Weight

256.117155011

IUPAC Name

(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-(1H-imidazol-5-yl)propanoic acid

Traditional Name

(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-(3H-imidazol-4-yl)propanoic acid

CAS Registry Number

55831-93-1

SMILES

C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=CN=CN1)C(O)=O

InChI Identifier

InChI=1S/C10H16N4O4/c1-5(15)8(11)9(16)14-7(10(17)18)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

WXVIGTAUZBUDPZ-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-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
N-acyl-amine
Fatty acyl
Fatty amide
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxylic acid
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Primary amine
Organic oxygen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Primary aliphatic amine
Amine
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

dipeptide (CHEBI:73663 )

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0029063)

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	20.4 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-4.5	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.33	ChemAxon
pKa (Strongest Basic)	7.95	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	141.33 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	61.32 m³·mol⁻¹	ChemAxon
Polarizability	24.25 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

HMDB0029063

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112069

KNApSAcK ID

Not Available

Chemspider ID

8118661

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9943049

PDB ID

Not Available

ChEBI ID

73663

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Threonylhistidine (CFc000010316)

MOL for CFc000010316 (Threonylhistidine)

3D MOL for CFc000010316 (Threonylhistidine)

3D SDF for CFc000010316 (Threonylhistidine)

3D-SDF for CFc000010316 (Threonylhistidine)

PDB for CFc000010316 (Threonylhistidine)

3D PDB for CFc000010316 (Threonylhistidine)

SMILES for CFc000010316 (Threonylhistidine)

INCHI for CFc000010316 (Threonylhistidine)

Structure for CFc000010316 (Threonylhistidine)

3D Structure for CFc000010316 (Threonylhistidine)