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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 20:38:10 UTC
Update Date2021-09-14 15:45:25 UTC
HMDB IDHMDB0035625
Secondary Accession Numbers
  • HMDB35625
Metabolite Identification
Common Name(-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane
Description(-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a small amount of articles have been published on (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane.
Structure
Data?1563862747
Synonyms
ValueSource
alpha-FencheneHMDB
Chemical FormulaC10H16
Average Molecular Weight136.234
Monoisotopic Molecular Weight136.125200512
IUPAC Name7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane
Traditional Name7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane
CAS Registry Number7378-37-2
SMILES
CC1(C)C2CCC1C(=C)C2
InChI Identifier
InChI=1S/C10H16/c1-7-6-8-4-5-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
InChI KeyXCPQUQHBVVXMRQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Bicyclic monoterpenoid
  • Branched unsaturated hydrocarbon
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Route of exposure

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 Solubility0.064 g/LALOGPS
logP10(4.05) g/LALOGPS
logP10(2.86) g/LChemAxon
logS10(-3.3) g/LALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.65 m³·mol⁻¹ChemAxon
Polarizability17.05 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+130.93131661259
DarkChem[M-H]-126.22131661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptaneCC1(C)C2CCC1C(=C)C21068.0Standard polar33892256
(-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptaneCC1(C)C2CCC1C(=C)C2931.2Standard non polar33892256
(-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptaneCC1(C)C2CCC1C(=C)C2931.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane GC-MS (Non-derivatized) - 70eV, Positivesplash10-05g1-9800000000-7631ba227ff66a9a8ac92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane 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 - (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane 10V, Positive-QTOFsplash10-000i-0900000000-cb7e9b81dbb4c230580f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane 20V, Positive-QTOFsplash10-000i-0900000000-d3a6e3dbdc4aeddddbbf2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane 40V, Positive-QTOFsplash10-0kfy-9300000000-1b71cdf0e9a22815f1562015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane 10V, Negative-QTOFsplash10-000i-0900000000-d89294cca561202a25102015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane 20V, Negative-QTOFsplash10-000i-0900000000-d89294cca561202a25102015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane 40V, Negative-QTOFsplash10-014r-1900000000-77a8a686c49d19c685632015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane 10V, Negative-QTOFsplash10-000i-0900000000-a013b4ae27f975ab56212021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane 20V, Negative-QTOFsplash10-000i-0900000000-a013b4ae27f975ab56212021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane 40V, Negative-QTOFsplash10-014r-0900000000-e6a62870045360b70d6d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane 10V, Positive-QTOFsplash10-000i-0900000000-69bcafa7f6308517cec92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane 20V, Positive-QTOFsplash10-054x-9300000000-57c5da55f9a0952192772021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane 40V, Positive-QTOFsplash10-000f-9100000000-a26bbdbd0f7dd29afdf32021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014331
KNApSAcK IDNot Available
Chemspider ID26910
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound28930
PDB IDNot Available
ChEBI ID89044
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.