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Threoninyl-Leucine

July 21, 2017
Common Name

Threoninyl-Leucine Description

Threoninyl-Leucine is a dipeptide composed of threonine and leucine. 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 HMDB29065 (Threoninyl-Leucine)

Synonyms

Value Source L-Threoninyl-L-leucineHMDB T-L DipeptideHMDB THR-LeuHMDB Threonine leucine dipeptideHMDB Threonine-leucine dipeptideHMDB ThreoninylleucineHMDB TL DipeptideHMDB

Chemical Formlia

C10H20N2O4 Average Molecliar Weight

232.2768 Monoisotopic Molecliar Weight

232.142307138 IUPAC Name

2-(2-amino-3-hydroxybutanamido)-4-methylpentanoic acid Traditional Name

2-(2-amino-3-hydroxybutanamido)-4-methylpentanoic acid CAS Registry Number

Not Available SMILES

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

InChI Identifier

InChI=1S/C10H20N2O4/c1-5(2)4-7(10(15)16)12-9(14)8(11)6(3)13/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)

InChI Key

BQBCIBCLXBKYHW-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

  • Leucine 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
  • Leucine 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

    Detected 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-2.76Extrapolated

    Predicted Properties

    Property Value Source Water Solubility56.9 mg/mLALOGPS logP-1.9ALOGPS logP-2.8ChemAxon logS-0.61ALOGPS pKa (Strongest Acidic)3.84ChemAxon pKa (Strongest Basic)7.92ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count5ChemAxon Hydrogen Donor Count4ChemAxon Polar Surface Area112.65 Å2ChemAxon Rotatable Bond Count6ChemAxon Refractivity57.43 m3·mol-1ChemAxon Polarizability24.08 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

  • Feces

    • Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations

    Biofluid Status Value Age Sex Condition Reference Details FecesDetected but not Quantified Not SpecifiedBoth

    Normal

  • 25486321

    • details

    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

    HMDB29065 Metagene Link

    HMDB29065 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Astragaloside IV

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. Takata R: Genetic studies of the ribosomal proteins in Escherichia coli. IX. Mapping of the ribosomal proteins, S2 and S20, by intergeneric mating experiments between Serratia marcescens and Escherichia coli K12. Mol Gen Genet. 1976 Aug 2;146(3):233-8. [PubMed:794688 ]
    2. Xia XM, Enomoto M: A naturally occurring large chromosomal inversion in Escherichia coli K12. Mol Gen Genet. 1986 Nov;205(2):376-9. [PubMed:3543622 ]

    PMID: 25522428

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