N-Jasmonoylisoleucine

Common Name

N-Jasmonoylisoleucine Description

N-Jasmonoylisoleucine is found in plises. N-Jasmonoylisoleucine is isolated from Pinus mugo (dwarf mountain pine) and Vicia fabaN-jasmonoylisoleucine belongs to the family of N-acyl-alpha Amino Acids and Derivatives. These are compounds containing an alpha amino acid which bears an acyl group at his terminal nitrogen atom. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB29391 (N-Jasmonoylisoleucine)

Synonyms

Value Source N-[[3-oxo-2-(2-Pentenyl)cyclopentyl]acetyl]isoleucine, 9ciHMDB

Chemical Formlia

C18H29NO4 Average Molecliar Weight

323.4272 Monoisotopic Molecliar Weight

323.209658421 IUPAC Name

3-methyl-2-(2-{3-oxo-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetamido)pentanoic acid Traditional Name

3-methyl-2-(2-{3-oxo-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetamido)pentanoic acid CAS Registry Number

28838-58-6 SMILES

CCC=CCC1C(CC(=O)NC(C(C)CC)C(O)=O)CCC1=O

InChI Identifier

InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/b7-6+

InChI Key

IBZYPBGPOGJMBF-VOTSOKGWSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as isoleucine and derivatives. These are compounds containing isoleucine or a derivative thereof resliting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Kingdom

Chemical entities Super Class

Organic compounds Class

Organic acids and derivatives Sub Class

Carboxylic acids and derivatives Direct Parent

Isoleucine and derivatives Alternative Parents

  • N-acyl-alpha amino acids
  • Methyl-branched fatty acids
  • Secondary carboxylic acid amides
  • Cyclic ketones
  • Monocarboxylic acids and derivatives
  • Carboxylic acids
  • Organopnictogen compounds
  • Organonitrogen compounds
  • Organic oxides
  • Hydrocarbon derivatives
  • Substituents

  • Isoleucine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Branched fatty acid
  • Methyl-branched fatty acid
  • Fatty acyl
  • Carboxamide group
  • Ketone
  • Cyclic ketone
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
  • Molecliar Framework

    Aliphatic homomonocyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous
  • Food
  • Biofunction

    Not Available Application

  • Nutrient
  • Cellliar locations

  • Membrane
  • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.076 mg/mLALOGPS logP3.17ALOGPS logP3.21ChemAxon logS-3.6ALOGPS pKa (Strongest Acidic)4.06ChemAxon pKa (Strongest Basic)0.26ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count4ChemAxon Hydrogen Donor Count2ChemAxon Polar Surface Area83.47 Å2ChemAxon Rotatable Bond Count9ChemAxon Refractivity89.45 m3·mol-1ChemAxon Polarizability36.22 Å3ChemAxon Number of Rings1ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Membrane
  • 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

    FDB000472 KNApSAcK ID

    Not Available Chemspider ID

    24785127 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29391 Metagene Link

    HMDB29391 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Hexaconazole

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    PMID: 1535317

    N-Jasmonoylisoleucine

    Common Name

    N-Jasmonoylisoleucine Description

    N-Jasmonoylisoleucine is found in plises. N-Jasmonoylisoleucine is isolated from Pinus mugo (dwarf mountain pine) and Vicia fabaN-jasmonoylisoleucine belongs to the family of N-acyl-alpha Amino Acids and Derivatives. These are compounds containing an alpha amino acid which bears an acyl group at his terminal nitrogen atom. Structure

    MOLSDFPDBSMILESInChI

    Structure for HMDB29391 (N-Jasmonoylisoleucine)

    Synonyms

    Value Source N-[[3-oxo-2-(2-Pentenyl)cyclopentyl]acetyl]isoleucine, 9ciHMDB

    Chemical Formlia

    C18H29NO4 Average Molecliar Weight

    323.4272 Monoisotopic Molecliar Weight

    323.209658421 IUPAC Name

    3-methyl-2-(2-{3-oxo-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetamido)pentanoic acid Traditional Name

    3-methyl-2-(2-{3-oxo-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetamido)pentanoic acid CAS Registry Number

    28838-58-6 SMILES

    CCC=CCC1C(CC(=O)NC(C(C)CC)C(O)=O)CCC1=O

    InChI Identifier

    InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/b7-6+

    InChI Key

    IBZYPBGPOGJMBF-VOTSOKGWSA-N Chemical Taxonomy Description

    This compound belongs to the class of chemical entities known as isoleucine and derivatives. These are compounds containing isoleucine or a derivative thereof resliting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Kingdom

    Chemical entities Super Class

    Organic compounds Class

    Organic acids and derivatives Sub Class

    Carboxylic acids and derivatives Direct Parent

    Isoleucine and derivatives Alternative Parents

  • N-acyl-alpha amino acids
  • Methyl-branched fatty acids
  • Secondary carboxylic acid amides
  • Cyclic ketones
  • Monocarboxylic acids and derivatives
  • Carboxylic acids
  • Organopnictogen compounds
  • Organonitrogen compounds
  • Organic oxides
  • Hydrocarbon derivatives
  • Substituents

  • Isoleucine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Branched fatty acid
  • Methyl-branched fatty acid
  • Fatty acyl
  • Carboxamide group
  • Ketone
  • Cyclic ketone
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
  • Molecliar Framework

    Aliphatic homomonocyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous
  • Food
  • Biofunction

    Not Available Application

  • Nutrient
  • Cellliar locations

  • Membrane
  • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.076 mg/mLALOGPS logP3.17ALOGPS logP3.21ChemAxon logS-3.6ALOGPS pKa (Strongest Acidic)4.06ChemAxon pKa (Strongest Basic)0.26ChemAxon Physiological Charge-1ChemAxon Hydrogen Acceptor Count4ChemAxon Hydrogen Donor Count2ChemAxon Polar Surface Area83.47 Å2ChemAxon Rotatable Bond Count9ChemAxon Refractivity89.45 m3·mol-1ChemAxon Polarizability36.22 Å3ChemAxon Number of Rings1ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Membrane
  • 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

    FDB000472 KNApSAcK ID

    Not Available Chemspider ID

    24785127 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29391 Metagene Link

    HMDB29391 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Hexaconazole

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    PMID: 1535317