ChemFOnt: Showing chemical card for Threonylglutamic acid (CFc000010313)

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

CFc000010313

Molecule Identification

Common Name

Threonylglutamic acid

Definition

Threonylglutamic acid is a dipeptide composed of threonine and glutamic acid. 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-Glu	ChEBI
TE	ChEBI
Threoninyl-glutamate	ChEBI
Threoninyl-glutamic acid	Generator
Threonylglutamate	Generator
L-Threoninyl-L-glutamate	HMDB
L-Threoninyl-L-glutamic acid	HMDB
L-Threonyl-L-glutamate	HMDB
L-Threonyl-L-glutamic acid	HMDB
N-L-Threoninyl-L-glutamate	HMDB
N-L-Threoninyl-L-glutamic acid	HMDB
N-L-Threonyl-L-glutamate	HMDB
N-L-Threonyl-L-glutamic acid	HMDB
N-Threoninylglutamate	HMDB
N-Threoninylglutamic acid	HMDB
N-Threonylglutamate	HMDB
N-Threonylglutamic acid	HMDB
T-e Dipeptide	HMDB
TE dipeptide	HMDB
THR-Glu	HMDB
Threonine glutamate dipeptide	HMDB
Threonine glutamic acid dipeptide	HMDB
Threonine-glutamate dipeptide	HMDB
Threonine-glutamic acid dipeptide	HMDB
Threoninylglutamate	HMDB
Threoninylglutamic acid	HMDB
Threonyl-glutamate	HMDB
Threonyl-glutamic acid	HMDB
Threonylglutamic acid	ChEBI

Chemical Formula

C₉H₁₆N₂O₆

Average Molecular Weight

248.235

Monoisotopic Molecular Weight

248.100836243

IUPAC Name

(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]pentanedioic acid

Traditional Name

(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]pentanedioic acid

CAS Registry Number

54532-73-9

SMILES

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

InChI Identifier

InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1

InChI Key

BECPPKYKPSRKCP-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
Glutamic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Fatty acid
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid
Hydrocarbon derivative
Organic nitrogen compound
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Carbonyl group
Alcohol
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:74857 )

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0029060)

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	20.9 g/L	ALOGPS
logP	-3.5	ALOGPS
logP	-4.7	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	7.92	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	149.95 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	54.55 m³·mol⁻¹	ChemAxon
Polarizability	23.1 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

HMDB0029060

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112066

KNApSAcK ID

Not Available

Chemspider ID

5383120

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7020163

PDB ID

Not Available

ChEBI ID

74857

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Threonylglutamic acid (CFc000010313)

MOL for CFc000010313 (Threonylglutamic acid)

3D MOL for CFc000010313 (Threonylglutamic acid)

3D SDF for CFc000010313 (Threonylglutamic acid)

3D-SDF for CFc000010313 (Threonylglutamic acid)

PDB for CFc000010313 (Threonylglutamic acid)

3D PDB for CFc000010313 (Threonylglutamic acid)

SMILES for CFc000010313 (Threonylglutamic acid)

INCHI for CFc000010313 (Threonylglutamic acid)

Structure for CFc000010313 (Threonylglutamic acid)

3D Structure for CFc000010313 (Threonylglutamic acid)