Posted inUncategorized

Lysyl-Isoleucine

July 21, 2017
Common Name

Lysyl-Isoleucine Description

Lysyl-Isoleucine is a dipeptide composed of lysine and isoleucine. 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 HMDB28954 (Lysyl-Isoleucine)

Synonyms

Value Source K-I dipeptideHMDB KI dipeptideHMDB L-Lysyl-L-isoleucineHMDB Lys-ileHMDB Lysine isoleucine dipeptideHMDB Lysine-isoleucine dipeptideHMDB LysylisoleucineHMDB

Chemical Formlia

C12H25N3O3 Average Molecliar Weight

259.3452 Monoisotopic Molecliar Weight

259.189591681 IUPAC Name

2-(2,6-diaminohexanamido)-3-methylpentanoic acid Traditional Name

2-(2,6-diaminohexanamido)-3-methylpentanoic acid CAS Registry Number

Not Available SMILES

CCC(C)C(NC(=O)C(N)CCCCN)C(O)=O

InChI Identifier

InChI=1S/C12H25N3O3/c1-3-8(2)10(12(17)18)15-11(16)9(14)6-4-5-7-13/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18)

InChI Key

FMIIKPHLJKUXGE-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

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

    • Substituents

  • Alpha-dipeptide
  • Isoleucine 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
  • Methyl-branched fatty acid
  • N-acyl-amine
  • Fatty amide
  • Fatty acid
  • Fatty acyl
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organooxygen compound
  • Primary amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • 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-2.31Extrapolated

    Predicted Properties

    Property Value Source Water Solubility5.57 mg/mLALOGPS logP-1.9ALOGPS logP-2.3ChemAxon logS-1.7ALOGPS pKa (Strongest Acidic)3.87ChemAxon pKa (Strongest Basic)10.21ChemAxon Physiological Charge1ChemAxon Hydrogen Acceptor Count5ChemAxon Hydrogen Donor Count4ChemAxon Polar Surface Area118.44 Å2ChemAxon Rotatable Bond Count9ChemAxon Refractivity68.7 m3·mol-1ChemAxon Polarizability29.14 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

    HMDB28954 Metagene Link

    HMDB28954 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: BAY1125976

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. Gregerson DS, Kelly B, Levy JG: The immune response to oxidized ferredoxin. I. Specificity of the response to the amino terminal determinant. Immunology. 1976 Sep;31(3):371-8. [PubMed:68923 ]

    PMID: 8666030

    Last updated on