| Common Name |
Aspartyl-Threonine
| Description |
Aspartyl-Threonine is a dipeptide composed of aspartate 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. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an Expected metabolite.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB28763 (Aspartyl-Threonine)
| Synonyms |
| Value |
Source |
Asp-THRHMDB
Aspartate threonine dipeptideHMDB
Aspartate-threonine dipeptideHMDB
AspartylthreonineHMDB
D-T DipeptideHMDB
DT DipeptideHMDB
L-Aspartyl-L-threonineHMDB
| Chemical Formlia |
C8H14N2O6
| Average Molecliar Weight |
234.2066
| Monoisotopic Molecliar Weight |
234.08518619
| IUPAC Name |
2-(2-amino-3-carboxypropanamido)-3-hydroxybutanoic acid
| Traditional Name |
2-(2-amino-3-carboxypropanamido)-3-hydroxybutanoic acid
| CAS Registry Number |
Not Available
| SMILES |
CC(O)C(NC(=O)C(N)CC(O)=O)C(O)=O
| InChI Identifier |
InChI=1S/C8H14N2O6/c1-3(11)6(8(15)16)10-7(14)4(9)2-5(12)13/h3-4,6,11H,2,9H2,1H3,(H,10,14)(H,12,13)(H,15,16)
| InChI Key |
NTQDELBZOMWXRS-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organic acids and derivatives
| Sub Class |
Carboxylic acids and derivatives
| Direct Parent |
Dipeptides
| Alternative Parents |
Aspartic acid and derivatives
N-acyl-alpha amino acids
Alpha amino acid amides
Short-chain hydroxy acids and derivatives
Beta hydroxy acids and derivatives
N-acyl amines
Fatty acids and conjugates
Dicarboxylic acids and derivatives
Secondary carboxylic acid amides
Secondary alcohols
Amino acids
Carboxylic acids
Carbonyl compounds
Hydrocarbon derivatives
Monoalkylamines
Organic oxides
Organopnictogen compounds
| Substituents |
Alpha-dipeptide
Aspartic acid or derivatives
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
Dicarboxylic acid or derivatives
Fatty amide
Hydroxy acid
N-acyl-amine
Fatty acid
Fatty acyl
Amino acid or derivatives
Secondary carboxylic acid amide
Amino acid
Secondary alcohol
Carboxamide group
Carboxylic acid
Organic nitrogen compound
Alcohol
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Primary amine
Organic oxide
Organonitrogen compound
Hydrocarbon derivative
Amine
Primary aliphatic amine
Aliphatic acyclic compound
| Molecliar Framework |
Aliphatic acyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
| Biofunction |
Not Available
| Application |
Not Available
| Cellliar locations |
Not Available
| Physical Properties |
| State |
Solid
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-4.73Extrapolated
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility24.9 mg/mLALOGPS
logP-3.4ALOGPS
logP-4.9ChemAxon
logS-0.97ALOGPS
pKa (Strongest Acidic)3.01ChemAxon
pKa (Strongest Basic)8.53ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area149.95 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity49.79 m3·mol-1ChemAxon
Polarizability21.35 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
Not Available
| Biological Properties |
| Cellliar Locations |
Not Available
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
Not Available
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB28763
| Metagene Link |
HMDB28763
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: GSK180736A
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 21414898
