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Record Information
Version3.6
Creation Date2012-09-11 21:43:00 UTC
Update Date2016-02-11 02:44:27 UTC
HMDB IDHMDB36560
Secondary Accession NumbersNone
Metabolite Identification
Common Namebeta-Pinene
Descriptionbeta-Pinene is found in allspice. beta-Pinene is widely distributed in plants, usually associated with a-Pinene JPV84-W but in smaller amounts. beta-Pinene is found in lime peel oil, ginger, nutmeg, mace, bitter fennel, rosemary and sage. beta-Pinene is a flavour ingredient.
Structure
Thumb
Synonyms
ValueSource
2(10)-PineneChEBI
6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptaneChEBI
NopineneChEBI
PseudopineneChEBI
b-PineneGenerator
β-pineneGenerator
2,2,6-trimethylbicyclo[3.1.1]Hept-2-eneHMDB
6,6-Dimethyl-2-methylene-bicyclo(3.1.1)heptaneHMDB
6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane, 9ciHMDB
6,6-Dimethyl-2-methylenenorpinaneHMDB
6,6-Dimethyl-2-methylidenebicyclo[3.1.1]heptaneHMDB
Pinene, betaHMDB
Chemical FormulaC10H16
Average Molecular Weight136.234
Monoisotopic Molecular Weight136.125200512
IUPAC Name6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane
Traditional Nameβ-PINENE
CAS Registry Number127-91-3
SMILES
CC1(C)C2CC1C(=C)CC2
InChI Identifier
InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
InChI KeyInChIKey=WTARULDDTDQWMU-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusDetected and Quantified
Origin
  • Endogenous
  • Food
Biofunction
  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability
  • Nutrient
Application
  • Nutrient
  • Stabilizers
  • Surfactants and Emulsifiers
Cellular locations
  • Extracellular
  • Membrane
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-61.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP4.16Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.064 mg/mLALOGPS
logP3.94ALOGPS
logP2.86ChemAxon
logS-3.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.65 m3·mol-1ChemAxon
Polarizability17.14 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-e26a5aa072ee3c657bb1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-9ce03af98198cbec9a56View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dr-0900000000-83547c837f75972195a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-ae6e9f2df0d7b06fe3beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-5e150dd4370565464dadView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-0900000000-45b2edf143e15a1e5867View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-f5dc0e6b97bae063b0b2View in MoNA
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biofluid Locations
  • Feces
  • Saliva
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
FecesDetected and Quantified0 - 36.29 ppmChildren (1-13 years old)Not Specified
Normal
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
SalivaDetected but not QuantifiedNot ApplicableAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Ulcerative Colitis
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)
details
FecesDetected and Quantified0 - 179.67 ppmChildren (1-13 years old)Not Specified
Treated celiac disease
details
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 IDFDB015464
KNApSAcK IDC00000816
Chemspider ID14198
KEGG Compound IDC09882
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBeta-pinene
NuGOwiki LinkHMDB36560
Metagene LinkHMDB36560
METLIN IDNot Available
PubChem Compound14896
PDB IDNot Available
ChEBI ID50025
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Uribe S, Rangel P, Pena A: Molecular association enhances the toxic effects of non-substituted monoterpene suspensions on isolated mitochondria. Xenobiotica. 1991 May;21(5):679-88. [1949901 ]
  2. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.