ChemFOnt: Showing chemical card for Glutaminylthreonine (CFc000010076)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:57:24 UTC

Chemfont ID

CFc000010076

Molecule Identification

Common Name

Glutaminylthreonine

Definition

Glutaminylthreonine is a dipeptide composed of glutamine and threonine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling 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
GLN-THR	HMDB
L-Glutaminyl-L-threonine	HMDB
N-Glutaminylthreonine	HMDB
N-L-Glutaminyl-L-threonine	HMDB
Glutaminyl-threonine	HMDB
Glutamine threonine dipeptide	HMDB
Glutamine-threonine dipeptide	HMDB
Q-T Dipeptide	HMDB
QT Dipeptide	HMDB
L-GLN-L-THR	HMDB
(2S,3R)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-3-hydroxybutanoate	HMDB
Glutaminylthreonine	HMDB

Chemical Formula

C₉H₁₇N₃O₅

Average Molecular Weight

247.251

Monoisotopic Molecular Weight

247.116820659

IUPAC Name

(2S,3R)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-hydroxybutanoic acid

Traditional Name

(2S,3R)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-hydroxybutanoic acid

CAS Registry Number

74408-69-8

SMILES

C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(O)=O

InChI Identifier

InChI=1S/C9H17N3O5/c1-4(13)7(9(16)17)12-8(15)5(10)2-3-6(11)14/h4-5,7,13H,2-3,10H2,1H3,(H2,11,14)(H,12,15)(H,16,17)/t4-,5+,7+/m1/s1

InChI Key

HHSJMSCOLJVTCX-ZDLURKLDSA-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
Glutamine 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
Beta-hydroxy acid
Short-chain hydroxy acid
Fatty amide
Hydroxy acid
N-acyl-amine
Fatty acyl
Fatty acid
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Hydrocarbon derivative
Primary aliphatic amine
Organic nitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Amine
Organonitrogen compound
Organooxygen compound
Primary amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0028807)

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	17.5 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-5.2	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	8.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.74 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	56.37 m³·mol⁻¹	ChemAxon
Polarizability	23.86 Å³	ChemAxon
Number of Rings	0	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

HMDB0028807

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111853

KNApSAcK ID

Not Available

Chemspider ID

57560809

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53877870

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Glutaminylthreonine (CFc000010076)

MOL for CFc000010076 (Glutaminylthreonine)

3D MOL for CFc000010076 (Glutaminylthreonine)

3D SDF for CFc000010076 (Glutaminylthreonine)

3D-SDF for CFc000010076 (Glutaminylthreonine)

PDB for CFc000010076 (Glutaminylthreonine)

3D PDB for CFc000010076 (Glutaminylthreonine)

SMILES for CFc000010076 (Glutaminylthreonine)

INCHI for CFc000010076 (Glutaminylthreonine)

Structure for CFc000010076 (Glutaminylthreonine)

3D Structure for CFc000010076 (Glutaminylthreonine)