Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:54:21 UTC
Update Date2022-03-07 02:55:02 UTC
HMDB IDHMDB0036736
Secondary Accession Numbers
  • HMDB36736
Metabolite Identification
Common Namebeta-Patchoulene
Descriptionbeta-Patchoulene, also known as β-patchoulene, belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms. beta-Patchoulene is possibly neutral. Outside of the human body, beta-patchoulene has been detected, but not quantified in, herbs and spices. This could make beta-patchoulene a potential biomarker for the consumption of these foods.
Structure
Data?1563862918
Synonyms
ValueSource
b-PatchouleneGenerator
Β-patchouleneGenerator
1,2,3,4,5,6,7,8-Octahydro-1,4,9,9-tetramethyl-4,7-methanoazulene, 9ciHMDB
beta-PatchouleneMeSH
Chemical FormulaC15H24
Average Molecular Weight204.3511
Monoisotopic Molecular Weight204.187800768
IUPAC Name1,5,11,11-tetramethyltricyclo[6.2.1.0²,⁶]undec-2(6)-ene
Traditional Name1,5,11,11-tetramethyltricyclo[6.2.1.0²,⁶]undec-2(6)-ene
CAS Registry Number514-51-2
SMILES
CC1CCC2=C1CC1CCC2(C)C1(C)C
InChI Identifier
InChI=1S/C15H24/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)14(11,2)3/h10-11H,5-9H2,1-4H3
InChI KeyCSKINCSXMLCMAR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassPolycyclic hydrocarbons
Sub ClassNot Available
Direct ParentPolycyclic hydrocarbons
Alternative Parents
Substituents
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP5.68ALOGPS
logP4.06ChemAxon
logS-4.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity65.43 m³·mol⁻¹ChemAxon
Polarizability25.68 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+149.05731661259
DarkChem[M-H]-147.63931661259
DeepCCS[M+H]+153.09930932474
DeepCCS[M-H]-150.74130932474
DeepCCS[M-2H]-184.96430932474
DeepCCS[M+Na]+159.66630932474
AllCCS[M+H]+147.732859911
AllCCS[M+H-H2O]+143.832859911
AllCCS[M+NH4]+151.432859911
AllCCS[M+Na]+152.432859911
AllCCS[M-H]-158.632859911
AllCCS[M+Na-2H]-158.932859911
AllCCS[M+HCOO]-159.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
beta-PatchouleneCC1CCC2=C1CC1CCC2(C)C1(C)C1636.2Standard polar33892256
beta-PatchouleneCC1CCC2=C1CC1CCC2(C)C1(C)C1458.4Standard non polar33892256
beta-PatchouleneCC1CCC2=C1CC1CCC2(C)C1(C)C1380.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - beta-Patchoulene GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ti-1900000000-2d7a3a8d049ac57cd8b02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Patchoulene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Patchoulene 10V, Positive-QTOFsplash10-0a4i-0190000000-25c747dd9b9dad18fd0b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Patchoulene 20V, Positive-QTOFsplash10-0a4i-4690000000-28ca738ff387aa98d09e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Patchoulene 40V, Positive-QTOFsplash10-0udr-9600000000-c80b8a400bfc2f4a62992015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Patchoulene 10V, Negative-QTOFsplash10-0udi-0090000000-1baf93a940cd95f4a7e42015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Patchoulene 20V, Negative-QTOFsplash10-0udi-0090000000-cf364b1176c50c407bbe2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Patchoulene 40V, Negative-QTOFsplash10-000i-2910000000-82f8cd5766e4f9cb0fb72015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Patchoulene 10V, Negative-QTOFsplash10-0udi-0090000000-7ccf03fa1149a1e9f55f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Patchoulene 20V, Negative-QTOFsplash10-0udi-0090000000-7ccf03fa1149a1e9f55f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Patchoulene 40V, Negative-QTOFsplash10-0udi-0090000000-858f1eceba4ae0a70e7b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Patchoulene 10V, Positive-QTOFsplash10-0a4i-6690000000-1e212c0db8b12cf7bf262021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Patchoulene 20V, Positive-QTOFsplash10-0btd-9710000000-a62435e45e3cb6e7af482021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Patchoulene 40V, Positive-QTOFsplash10-00or-9200000000-29103c5bf407db1ffda02021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015673
KNApSAcK IDC00021290
Chemspider ID91917
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101731
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot 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.. .