Threoninyl-Valine

Common Name

Threoninyl-Valine Description

Threoninyl-Valine is a dipeptide composed of threonine and valine. 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 HMDB29074 (Threoninyl-Valine)

Synonyms

Value Source L-Threoninyl-L-valineHMDB T-V DipeptideHMDB THR-ValHMDB Threonine valine dipeptideHMDB Threonine-valine dipeptideHMDB ThreoninylvalineHMDB TV DipeptideHMDB

Chemical Formlia

C9H18N2O4 Average Molecliar Weight

218.2502 Monoisotopic Molecliar Weight

218.126657074 IUPAC Name

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

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

Not Available SMILES

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

InChI Identifier

InChI=1S/C9H18N2O4/c1-4(2)7(9(14)15)11-8(13)6(10)5(3)12/h4-7,12H,10H2,1-3H3,(H,11,13)(H,14,15)

InChI Key

CKHWEVXPLJBEOZ-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

  • Valine and derivatives
  • N-acyl-alpha amino acids
  • Alpha amino acid amides
  • Methyl-branched fatty acids
  • Hydroxy fatty acids
  • N-acyl amines
  • Secondary carboxylic acid amides
  • Secondary alcohols
  • Amino acids
  • Monocarboxylic acids and derivatives
  • Carboxylic acids
  • Hydrocarbon derivatives
  • Monoalkylamines
  • Carbonyl compounds
  • Organic oxides
  • Organopnictogen compounds
  • Substituents

  • Alpha-dipeptide
  • Valine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Branched fatty acid
  • Hydroxy fatty acid
  • Methyl-branched fatty acid
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Fatty acid
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Primary aliphatic amine
  • Organic oxide
  • Alcohol
  • Organic nitrogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Primary 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-3.12Extrapolated

    Predicted Properties

    Property Value Source Water Solubility83.2 mg/mLALOGPS logP-2.3ALOGPS logP-3.1ChemAxon logS-0.42ALOGPS pKa (Strongest Acidic)3.77ChemAxon pKa (Strongest Basic)7.92ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count5ChemAxon Hydrogen Donor Count4ChemAxon Polar Surface Area112.65 Å2ChemAxon Rotatable Bond Count5ChemAxon Refractivity52.75 m3·mol-1ChemAxon Polarizability22.24 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

    HMDB29074 Metagene Link

    HMDB29074 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Antibiotic-5d

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

    PMID: 8102646