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Identification
YMDB IDYMDB01715
NameHumulene
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
DescriptionHumulene is possibly neutral. Humulene may be a unique S. cerevisiae (yeast) metabolite.
Structure
Thumb
Synonyms
  • (1E,4E,8E)-2,6,6,9-tetramethyl-1,4,8-cycloundecatriene
  • (E,E,E)-2,6,6,9-tetramethyl-1,4,8-cycloundecatriene
  • 1,4,8-Cycloundecatriene, 2,6,6,9-tetramethyl-, (E,E,E)-
  • 2,6,6,9-Tetramethyl-1,4,8-cycloundecatriene
  • alpha-caryophyllene
  • alpha-Humulen
  • alpha-Humulene
  • alpha-Humulene (alpha-caryophyllene)
  • alpha-Humulenen
  • Cycloundeca-1,4,8-triene,2,6,6,9-tetramethyl-
  • Humulene
CAS number6753-98-6
WeightAverage: 204.3511
Monoisotopic: 204.187800768
InChI KeyFAMPSKZZVDUYOS-OWEBEESNSA-N
InChIInChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6-,13-7+,14-10+
IUPAC Name(1Z,4E,8E)-4,8,11,11-tetramethylcycloundeca-1,4,8-triene
Traditional IUPAC Namehumulene
Chemical FormulaC15H24
SMILESC\C1=C/CC(C)(C)\C=C/C\C(C)=C\CC1
Chemical Taxonomy
Physical Properties
StateSolid
Charge0
Melting point< 25 °C
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP6.07ALOGPS
logP4.88ChemAxon
logS-4.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity71.55 m³·mol⁻¹ChemAxon
Polarizability25.46 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular LocationsNot Available
Organoleptic Properties
Flavour/OdourSource
WoodNot Available
WoodyNot Available
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-0920000000-6a79f6794db42ee36f8bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0290000000-d1375940e9b7ed7922b4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-2930000000-cdb29a58477970796a70JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kr-4900000000-788e8bfc0021846819aeJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-8ecbabe7146ad2762752JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0390000000-984bd28446d79854bd71JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ri-1900000000-139cbaab33ea7f90de6cJSpectraViewer
References
References:Not Available
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI ID5768
HMDB IDNot Available
Pubchem Compound ID23204
Kegg IDC09684
ChemSpider ID25995683
FOODB IDNot Available
Wikipedia IDHumulene
BioCyc IDNot Available