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Acorenone

Common Name

Acorenone Description

Acorenone is found in carrot. Acorenone is a constituent of carrot (Daucus carota) and Acorus calamus (sweet flag).Acorenone belongs to the family of Monoterpenes. These are compounds contaning a chain of two isoprene units. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Structure for HMDB35704 (Acorenone)

Synonyms

Not Available Chemical Formlia

C15H24O Average Molecliar Weight

220.3505 Monoisotopic Molecliar Weight

220.18271539 IUPAC Name

1,8-dimethyl-4-(propan-2-yl)spiro[4.5]dec-8-en-7-one Traditional Name

1-isopropyl-4,8-dimethylspiro[4.5]dec-8-en-7-one CAS Registry Number

5956-05-8 SMILES

CC(C)C1CCC(C)C11CC=C(C)C(=O)C1

InChI Identifier

InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-13H,5-6,8-9H2,1-4H3

InChI Key

HBTHUBMUAHAWBC-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as cyclohexenones. These are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Kingdom

Chemical entities Super Class

Organic compounds Class

Organic oxygen compounds Sub Class

Organooxygen compounds Direct Parent

Cyclohexenones Alternative Parents

  • Organic oxides
  • Hydrocarbon derivatives

    • Substituents

  • Cyclohexenone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homopolycyclic compound

    • Molecliar Framework

    Aliphatic homopolycyclic 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

  • 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 Solubility0.0088 mg/mLALOGPS logP4.5ALOGPS logP4.2ChemAxon logS-4.4ALOGPS pKa (Strongest Basic)-4.7ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count1ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area17.07 Å2ChemAxon Rotatable Bond Count1ChemAxon Refractivity68.37 m3·mol-1ChemAxon Polarizability26.65 Å3ChemAxon Number of Rings2ChemAxon 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

    FDB014426 KNApSAcK ID

    Not Available Chemspider ID

    498199 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB35704 Metagene Link

    HMDB35704 METLIN ID

    Not Available PubChem Compound

    573024 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: D-Glutamine

    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: 15198639