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(-)-Isopinocamphone

Common Name

(-)-Isopinocamphone Description

(-)-Isopinocamphone is found in hyssop. (-)-Isopinocamphone is a constituent of Mentha aquatica (water mint).(-)-Isopinocamphone belongs to the family of Bicyclic Monoterpenes. These are monoterpenes containing exactly 2 rings, which are fused to each other. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Structure for HMDB35744 ((-)-Isopinocamphone)

Synonyms

Value Source cis-3-PinanoneHMDB IsopinocamphoneHMDB

Chemical Formlia

C10H16O Average Molecliar Weight

152.2334 Monoisotopic Molecliar Weight

152.120115134 IUPAC Name

(1S,2S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one Traditional Name

(1S,2S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one CAS Registry Number

14575-93-0 SMILES

C[C@H]1[C@@H]2C[C@H](CC1=O)C2(C)C

InChI Identifier

InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3/t6-,7+,8-/m0/s1

InChI Key

MQPHVIPKLRXGDJ-RNJXMRFFSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Kingdom

Chemical entities Super Class

Organic compounds Class

Lipids and lipid-like moleclies Sub Class

Prenol lipids Direct Parent

Bicyclic monoterpenoids Alternative Parents

  • Cyclic ketones
  • Organic oxides
  • Hydrocarbon derivatives

    • Substituents

  • Pinane monoterpenoid
  • Bicyclic monoterpenoid
  • Cyclic ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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

  • Cytoplasm
  • 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 Solubility0.48 mg/mLALOGPS logP2.25ALOGPS logP2.28ChemAxon logS-2.5ALOGPS pKa (Strongest Basic)-7.4ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count1ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area17.07 Å2ChemAxon Rotatable Bond Count0ChemAxon Refractivity44.54 m3·mol-1ChemAxon Polarizability17.9 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

  • Cytoplasm
  • 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

    FDB014474 KNApSAcK ID

    C00000808 Chemspider ID

    19953543 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB35744 Metagene Link

    HMDB35744 METLIN ID

    Not Available PubChem Compound

    84532 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: NOD-IN-2

    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: 24966400