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(6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene

Common Name

(6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene Description

(6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene is a constituent of Tolu balsam (Myroxylon balsamum var. balsamum). (6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene is a flavouring agent.(6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene belongs to the family of Sesquiterpenes. These are terpenes with three consecutive isoprene units. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB35707 ((6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene)

Synonyms

Value Source 1(5),3-AromadendradieneHMDB

Chemical Formlia

C15H22 Average Molecliar Weight

202.3352 Monoisotopic Molecliar Weight

202.172150704 IUPAC Name

1,1,4,7-tetramethyl-1H,1aH,2H,3H,4H,5H,7bH-cyclopropa[e]azliene Traditional Name

1,1,4,7-tetramethyl-1aH,2H,3H,4H,5H,7bH-cyclopropa[e]azliene CAS Registry Number

111778-06-4 SMILES

CC1CCC2C(C3=C1CC=C3C)C2(C)C

InChI Identifier

InChI=1S/C15H22/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h5,9,12,14H,6-8H2,1-4H3

InChI Key

YBLUUFTVJWBMRJ-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as azlienes. These are polycyclic aromatic compounds containing the azliene skeleton, which consists of the cyclopentadiene ring fused to a cycloheptadiene ring. Kingdom

Chemical entities Super Class

Organic compounds Class

Hydrocarbons Sub Class

Unsaturated hydrocarbons Direct Parent

Azlienes Alternative Parents

  • Polycyclic hydrocarbons
  • Branched unsaturated hydrocarbons
  • Unsaturated aliphatic hydrocarbons

    • Substituents

  • Azliene
  • Branched unsaturated hydrocarbon
  • Polycyclic hydrocarbon
  • Unsaturated aliphatic hydrocarbon
  • 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

  • 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 Solubility0.055 mg/mLALOGPS logP4.7ALOGPS logP3.64ChemAxon logS-3.6ALOGPS pKa (Strongest Acidic)15.94ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count0ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area0 Å2ChemAxon Rotatable Bond Count0ChemAxon Refractivity66.35 m3·mol-1ChemAxon Polarizability25.59 Å3ChemAxon Number of Rings3ChemAxon 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

    FDB014429 KNApSAcK ID

    C00021203 Chemspider ID

    Not Available KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB35707 Metagene Link

    HMDB35707 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: D-alpha-Hydroxyglutaric acid (disodium salt)

    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: 11078888