Posted inUncategorized

Methyl-delta-ionone

Common Name

Methyl-delta-ionone Description

Methyl-delta-ionone is used as a food additive [EAFUS] (“EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]”).Methyl-delta-ionone belongs to the family of Monocyclic Monoterpenes. These are monoterpenes containing 1 ring in the isoprene chain. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB32397 (Methyl-delta-ionone)

Synonyms

Value Source 1-(2,6,6-Trimethyl-3-cyclohexen-1-yl)-1-penten-3-oneHMDB 1-(2,6,6-Trimethyl-3-cyclohexen-1-yl)pent-1-en-3-oneHMDB 5-(2,6,6-Trimethyl-3-cyclohexen-1-yl)-4-penten-3-oneHMDB delta-MethyliononeHMDB

Chemical Formlia

C14H22O Average Molecliar Weight

206.3239 Monoisotopic Molecliar Weight

206.167065326 IUPAC Name

(1E)-1-(2,6,6-trimethylcyclohex-3-en-1-yl)pent-1-en-3-one Traditional Name

(1E)-1-(2,6,6-trimethylcyclohex-3-en-1-yl)pent-1-en-3-one CAS Registry Number

7784-98-7 SMILES

CCC(=O)C=CC1C(C)C=CCC1(C)C

InChI Identifier

InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h6-9,11,13H,5,10H2,1-4H3/b9-8+

InChI Key

ZQJCPDKTEXSWTH-CMDGGOBGSA-N Chemical Taxonomy Description

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

Organic compounds Super Class

Lipids and lipid-like moleclies Class

Prenol lipids Sub Class

Sesquiterpenoids Direct Parent

Sesquiterpenoids Alternative Parents

  • Enones
  • Acryloyl compounds
  • Ketones
  • Hydrocarbon derivatives

    • Substituents

  • Megastigmane sesquiterpenoid
  • Sesquiterpenoid
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Ketone
  • 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

    • Application

  • 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 Solubility0.0042 mg/mLALOGPS logP4.35ALOGPS logP4.06ChemAxon logS-4.7ALOGPS pKa (Strongest Basic)-4.8ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count1ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area17.07 Å2ChemAxon Rotatable Bond Count3ChemAxon Refractivity66.98 m3·mol-1ChemAxon Polarizability25.06 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

    FDB009825 KNApSAcK ID

    Not Available Chemspider ID

    4576434 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB32397 Metagene Link

    HMDB32397 METLIN ID

    Not Available PubChem Compound

    5463913 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Trandolapril

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). EAFUS: Everything Added to Food in the United States.. .

    PMID: 17646428