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Record Information
Creation Date2014-10-08 15:55:51 UTC
Update Date2017-03-02 22:06:32 UTC
Secondary Accession NumbersNone
Metabolite Identification
Common Namealpha-Bourbonene
Descriptionalpha-Bourbonene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
Chemical FormulaC15H24
Average Molecular Weight204.3511
Monoisotopic Molecular Weight204.187800768
IUPAC Name3,7-dimethyl-10-(propan-2-yl)tricyclo[²,⁶]dec-3-ene
Traditional Name10-isopropyl-3,7-dimethyltricyclo[²,⁶]dec-3-ene
CAS Registry NumberNot Available
InChI Identifier
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomChemical entities
Super ClassOrganic compounds
ClassLipids and lipid-like molecules
Sub ClassPrenol lipids
Direct ParentSesquiterpenoids
Alternative Parents
  • Bourbonane sesquiterpenoid
  • Sesquiterpenoid
  • Branched unsaturated hydrocarbon
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
Water Solubility0.0018 mg/mLALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity65.77 m3·mol-1ChemAxon
Polarizability25.97 Å3ChemAxon
Number of Rings3ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Biological Properties
Cellular LocationsNot Available
Biofluid Locations
  • Saliva
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
SalivaDetected but not Quantified Adult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB61850
Metagene LinkHMDB61850
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Orav A, Raal A, Arak E: Essential oil composition of Pimpinella anisum L. fruits from various European countries. Nat Prod Res. 2008 Feb 15;22(3):227-32. doi: 10.1080/14786410701424667. [PubMed:18266152 ]
  2. Schreier P, Drawert F, Junker A: [Sesquiterpene hydrocarbons from grapes (author's transl)]. Z Lebensm Unters Forsch. 1976;160(3):271-4. [PubMed:983335 ]
  3. Roussis V, Vagias C, Tsitsimpikou C, Diamantopoulou N: Chemical variability of the volatile metabolites from the Caribbean corals of the genus Gorgonia. Z Naturforsch C. 2000 May-Jun;55(5-6):431-41. [PubMed:10928556 ]
  4. Thoppil JE: Essential oil analysis of Eusteralis deccanensis Panigrahi (Lamiaceae). Boll Chim Farm. 2000 Jul-Aug;139(4):194-5. [PubMed:11059104 ]
  5. Reza GH, Ebrahim S, Hossien H: Analysis by gas chromatography-mass spectrometry of essential oil from seeds and aerial parts of Ferulago angulata (Schlecht.) Boiss gathered in Nevakoh and Shahoo, Zagross mountain, West of Iran. Pak J Biol Sci. 2007 Mar 1;10(5):814-7. [PubMed:19069871 ]
  6. Ozturk M, Tel G, Duru ME, Harmandar M, Topcu G: The effect of temperature on the essential oil components of Salvia potentillifolia obtained by various methods. Nat Prod Commun. 2009 Jul;4(7):1017-20. [PubMed:19731615 ]
  7. Hajdari A, Mustafa B, Franz C, Novak J: Variability of essential oils of Betonica officinalis (Lamiaceae) from different wild populations in Kosovo. Nat Prod Commun. 2011 Sep;6(9):1343-6. [PubMed:21941911 ]