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Threoninyl-Aspartate

July 21, 2017
Common Name

Threoninyl-Aspartate Description

Threoninyl-Aspartate is a dipeptide composed of threonine and aspartate. 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 HMDB29057 (Threoninyl-Aspartate)

Synonyms

Value Source L-Threoninyl-L-aspartateHMDB T-D DipeptideHMDB TD DipeptideHMDB THR-AspHMDB Threonine aspartate dipeptideHMDB Threonine-aspartate dipeptideHMDB ThreoninylaspartateHMDB

Chemical Formlia

C8H14N2O6 Average Molecliar Weight

234.2066 Monoisotopic Molecliar Weight

234.08518619 IUPAC Name

2-(2-amino-3-hydroxybutanamido)butanedioic acid Traditional Name

2-(2-amino-3-hydroxybutanamido)butanedioic acid CAS Registry Number

Not Available SMILES

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

InChI Identifier

InChI=1S/C8H14N2O6/c1-3(11)6(9)7(14)10-4(8(15)16)2-5(12)13/h3-4,6,11H,2,9H2,1H3,(H,10,14)(H,12,13)(H,15,16)

InChI Key

IOWJRKAVLALBQB-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
  • Acyl homoserines
  • N-acyl-alpha amino acids
  • Alpha amino acid amides
  • 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
  • Acyl-homoserine
  • 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

    • 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-4.92Extrapolated

    Predicted Properties

    Property Value Source Water Solubility26.3 mg/mLALOGPS logP-3.4ALOGPS logP-4.7ChemAxon logS-0.95ALOGPS pKa (Strongest Acidic)3.25ChemAxon pKa (Strongest Basic)7.92ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count7ChemAxon Hydrogen Donor Count5ChemAxon Polar Surface Area149.95 Å2ChemAxon Rotatable Bond Count6ChemAxon Refractivity49.79 m3·mol-1ChemAxon Polarizability21.09 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

    HMDB29057 Metagene Link

    HMDB29057 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Taranabant ((1R,2R)stereoisomer)

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. Van de Bittner GC, Bertozzi CR, Chang CJ: Strategy for dual-analyte luciferin imaging: in vivo bioluminescence detection of hydrogen peroxide and caspase activity in a murine model of acute inflammation. J Am Chem Soc. 2013 Feb 6;135(5):1783-95. doi: 10.1021/ja309078t. Epub 2013 Jan 25. [PubMed:23347279 ]

    PMID: 1479590

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