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(R)-(E)-4,7-Megastigmadien-9-one

Common Name

(R)-(E)-4,7-Megastigmadien-9-one Description

(R)-(E)-4,7-Megastigmadien-9-one is a constituent of many essential oils. (R)-(E)-4,7-Megastigmadien-9-one is a flavouring agent with woody-violet fragrance.(R)-(E)-4,7-Megastigmadien-9-one belongs to the family of Monoterpenes. These are compounds contaning a chain of two isoprene units. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Structure for HMDB35753 ((R)-(E)-4,7-Megastigmadien-9-one)

Synonyms

Value Source (+)-(6R)-alpha-IononeHMDB (+)-alpha-IononeHMDB (R)-(+)-alpha-IononeHMDB (R)-alpha-IononeHMDB (R-(e))-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-oneHMDB 3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (R)-(+)- (8ci)HMDB 4-[(1R)-2,6,6-Trimethyl-2-cyclohexen-1-yl]-(3E)-3-buten-2-oneHMDB ParmoneHMDB

Chemical Formlia

C13H20O Average Molecliar Weight

192.2973 Monoisotopic Molecliar Weight

192.151415262 IUPAC Name

(3E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one Traditional Name

(3E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one CAS Registry Number

24190-29-2 SMILES

CC(=O)C=C[C@H]1C(C)=CCCC1(C)C

InChI Identifier

InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+/t12-/m0/s1

InChI Key

UZFLPKAIBPNNCA-GUOLPTJISA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Kingdom

Chemical entities Super Class

Organic compounds Class

Lipids and lipid-like moleclies Sub Class

Prenol lipids Direct Parent

Sesquiterpenoids Alternative Parents

  • Enones
  • Acryloyl compounds
  • Ketones
  • Organic oxides
  • Hydrocarbon derivatives

    • Substituents

  • Cyclofarsesane sesquiterpenoid
  • Megastigmane sesquiterpenoid
  • Sesquiterpenoid
  • Ionone derivative
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen 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

  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability
  • Nutrient

    • Application

  • Flavoring Agent
  • Nutrient
  • Stabilizers
  • Surfactants and Emlisifiers

    • Cellliar locations

  • Extracellliar
  • 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 Solubility0.05 mg/mLALOGPS logP4.14ALOGPS logP3.32ChemAxon logS-3.6ALOGPS pKa (Strongest Acidic)19.83ChemAxon pKa (Strongest Basic)-4.9ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count1ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area17.07 Å2ChemAxon Rotatable Bond Count2ChemAxon Refractivity62.09 m3·mol-1ChemAxon Polarizability23.08 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

  • Extracellliar
  • 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

    FDB014487 KNApSAcK ID

    Not Available Chemspider ID

    4594306 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB35753 Metagene Link

    HMDB35753 METLIN ID

    Not Available PubChem Compound

    5498521 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Apoptozole

    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: 8496905