Valyl-Isoleucine

Common Name

Valyl-Isoleucine Description

Valyl-Isoleucine is a dipeptide composed of valine 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 HMDB29130 (Valyl-Isoleucine)

Synonyms

Value Source L-Valyl-L-isoleucineHMDB V-I dipeptideHMDB Val-ileHMDB Valine isoleucine dipeptideHMDB Valine-isoleucine dipeptideHMDB ValylisoleucineHMDB VI dipeptideHMDB

Chemical Formlia

C11H22N2O3 Average Molecliar Weight

230.304 Monoisotopic Molecliar Weight

230.16304258 IUPAC Name

2-(2-amino-3-methylbutanamido)-3-methylpentanoic acid Traditional Name

2-(2-amino-3-methylbutanamido)-3-methylpentanoic acid CAS Registry Number

Not Available SMILES

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

InChI Identifier

InChI=1S/C11H22N2O3/c1-5-7(4)9(11(15)16)13-10(14)8(12)6(2)3/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)

InChI Key

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

  • Alpha-dipeptide
  • Isoleucine or derivatives
  • N-acyl-alpha-amino acid
  • Valine or derivatives
  • 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
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid
  • Carboxylic acid salt
  • Amino acid or derivatives
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary aliphatic amine
  • Primary amine
  • Organic zwitterion
  • Organic salt
  • 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-1.16Extrapolated

    Predicted Properties

    Property Value Source Water Solubility10.9 mg/mLALOGPS logP-1.1ALOGPS logP-1.2ChemAxon logS-1.3ALOGPS pKa (Strongest Acidic)4.06ChemAxon pKa (Strongest Basic)8.51ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count4ChemAxon Hydrogen Donor Count3ChemAxon Polar Surface Area92.42 Å2ChemAxon Rotatable Bond Count6ChemAxon Refractivity60.39 m3·mol-1ChemAxon Polarizability25.27 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

    HMDB29130 Metagene Link

    HMDB29130 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Sophoflavescenol

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. Yang S, Jia C, Zhu H, Han S: CYP1A1 Ile462Val polymorphism and cervical cancer: evidence from a meta-analysis. Tumour Biol. 2012 Dec;33(6):2265-72. doi: 10.1007/s13277-012-0488-y. Epub 2012 Sep 5. [PubMed:22948778 ]
    2. Yeaman SJ, Cohen P, Watson DC, Dixon GH: The substrate specificity of adenosine 3:5-cyclic monophosphate-dependent protein kinase of rabbit skeletal muscle. Biochem J. 1977 Feb 15;162(2):411-21. [PubMed:192223 ]
    3. Hirsch-Behnam A, Delius H, de Villiers EM: A comparative sequence analysis of two human papillomavirus (HPV) types 2a and 57. Virus Res. 1990 Dec;18(1):81-97. [PubMed:1964523 ]

    PMID: 8709108

    Valyl-Isoleucine

    Common Name

    Valyl-Isoleucine Description

    Valyl-Isoleucine is a dipeptide composed of valine 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 HMDB29130 (Valyl-Isoleucine)

    Synonyms

    Value Source L-Valyl-L-isoleucineHMDB V-I dipeptideHMDB Val-ileHMDB Valine isoleucine dipeptideHMDB Valine-isoleucine dipeptideHMDB ValylisoleucineHMDB VI dipeptideHMDB

    Chemical Formlia

    C11H22N2O3 Average Molecliar Weight

    230.304 Monoisotopic Molecliar Weight

    230.16304258 IUPAC Name

    2-(2-amino-3-methylbutanamido)-3-methylpentanoic acid Traditional Name

    2-(2-amino-3-methylbutanamido)-3-methylpentanoic acid CAS Registry Number

    Not Available SMILES

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

    InChI Identifier

    InChI=1S/C11H22N2O3/c1-5-7(4)9(11(15)16)13-10(14)8(12)6(2)3/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)

    InChI Key

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

  • Alpha-dipeptide
  • Isoleucine or derivatives
  • N-acyl-alpha-amino acid
  • Valine or derivatives
  • 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
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid
  • Carboxylic acid salt
  • Amino acid or derivatives
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary aliphatic amine
  • Primary amine
  • Organic zwitterion
  • Organic salt
  • 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-1.16Extrapolated

    Predicted Properties

    Property Value Source Water Solubility10.9 mg/mLALOGPS logP-1.1ALOGPS logP-1.2ChemAxon logS-1.3ALOGPS pKa (Strongest Acidic)4.06ChemAxon pKa (Strongest Basic)8.51ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count4ChemAxon Hydrogen Donor Count3ChemAxon Polar Surface Area92.42 Å2ChemAxon Rotatable Bond Count6ChemAxon Refractivity60.39 m3·mol-1ChemAxon Polarizability25.27 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

    HMDB29130 Metagene Link

    HMDB29130 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Sophoflavescenol

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. Yang S, Jia C, Zhu H, Han S: CYP1A1 Ile462Val polymorphism and cervical cancer: evidence from a meta-analysis. Tumour Biol. 2012 Dec;33(6):2265-72. doi: 10.1007/s13277-012-0488-y. Epub 2012 Sep 5. [PubMed:22948778 ]
    2. Yeaman SJ, Cohen P, Watson DC, Dixon GH: The substrate specificity of adenosine 3:5-cyclic monophosphate-dependent protein kinase of rabbit skeletal muscle. Biochem J. 1977 Feb 15;162(2):411-21. [PubMed:192223 ]
    3. Hirsch-Behnam A, Delius H, de Villiers EM: A comparative sequence analysis of two human papillomavirus (HPV) types 2a and 57. Virus Res. 1990 Dec;18(1):81-97. [PubMed:1964523 ]

    PMID: 8709108