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Asparaginyl-Threonine

July 21, 2017
Common Name

Asparaginyl-Threonine Description

Asparaginyl-Threonine is a dipeptide composed of asparagine 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 HMDB28741 (Asparaginyl-Threonine)

Synonyms

Value Source Asn-THRHMDB Asparagine threonine dipeptideHMDB Asparagine-threonine dipeptideHMDB AsparaginylthreonineHMDB L-Asparaginyl-L-threonineHMDB N-T DipeptideHMDB NT DipeptideHMDB

Chemical Formlia

C8H15N3O5 Average Molecliar Weight

233.2218 Monoisotopic Molecliar Weight

233.101170605 IUPAC Name

2-(2-amino-3-carbamoylpropanamido)-3-hydroxybutanoic acid Traditional Name

2-(2-amino-3-carbamoylpropanamido)-3-hydroxybutanoic acid CAS Registry Number

Not Available SMILES

CC(O)C(NC(=O)C(N)CC(N)=O)C(O)=O

InChI Identifier

InChI=1S/C8H15N3O5/c1-3(12)6(8(15)16)11-7(14)4(9)2-5(10)13/h3-4,6,12H,2,9H2,1H3,(H2,10,13)(H,11,14)(H,15,16)

InChI Key

VBKIFHUVGLOJKT-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

  • Asparagine 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
  • Secondary carboxylic acid amides
  • Secondary alcohols
  • Primary carboxylic acid amides
  • Amino acids
  • Monocarboxylic acids and derivatives
  • Carboxylic acids
  • Carbonyl compounds
  • Hydrocarbon derivatives
  • Monoalkylamines
  • Organic oxides
  • Organopnictogen compounds

    • Substituents

  • Alpha-dipeptide
  • Asparagine 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
  • 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

    • 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-5.46Extrapolated

    Predicted Properties

    Property Value Source Water Solubility19.0 mg/mLALOGPS logP-3.2ALOGPS logP-5.5ChemAxon logS-1.1ALOGPS pKa (Strongest Acidic)3.39ChemAxon pKa (Strongest Basic)7.35ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count6ChemAxon Hydrogen Donor Count5ChemAxon Polar Surface Area155.74 Å2ChemAxon Rotatable Bond Count6ChemAxon Refractivity51.61 m3·mol-1ChemAxon Polarizability21.76 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

    HMDB28741 Metagene Link

    HMDB28741 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Allopregnanolone

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References Not Available

    PMID: 2991499

    Last updated on