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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 23:24:20 UTC
Update Date2022-03-07 02:55:38 UTC
HMDB IDHMDB0038121
Secondary Accession Numbers
  • HMDB38121
Metabolite Identification
Common Name1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane
Description1,7,7-Trimethyltricyclo[2.2.1.02,6]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. Thus, 1,7,7-trimethyltricyclo[2.2.1.02,6]heptane is considered to be an isoprenoid. Based on a literature review a small amount of articles have been published on 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane.
Structure
Data?1563863143
Synonyms
ValueSource
1,1,7-trimethyltricyclo(2.2.1.0(2.6))HeptaneHMDB
1,7,7-Trimethyl-tricyclo(2.2.1.02,6)heptaneHMDB
1,7,7-Trimethyl-tricyclo[2.2.1.0(2,6)]heptaneHMDB
1,7,7-Trimethyl-tricyclo[2.2.1.0*2,6*]heptaneHMDB
1,7,7-Trimethyl-tricyclo[2.2.1.02,6]heptaneHMDB
1,7,7-trimethyltricyclo(2.2.1.02,6)HeptaneHMDB
1,7,7-trimethyltricyclo[2.2.1.0,2,6]HeptaneHMDB
alpha-TricycleneHMDB
CycleneHMDB
TricycleneHMDB
1,7,7-Trimethyltricyclo[2.2.1.02,6]heptanePhytoBank
TeresantananePhytoBank
TricyclanePhytoBank
Chemical FormulaC10H16
Average Molecular Weight136.238
Monoisotopic Molecular Weight136.125200515
IUPAC Name1,7,7-trimethyltricyclo[2.2.1.0^{2,6}]heptane
Traditional Name1,7,7-trimethyltricyclo[2.2.1.0^{2,6}]heptane
CAS Registry Number508-32-7
SMILES
CC12C3CC(CC13)C2(C)C
InChI Identifier
InChI=1S/C10H16/c1-9(2)6-4-7-8(5-6)10(7,9)3/h6-8H,4-5H2,1-3H3
InChI KeyRRBYUSWBLVXTQN-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
  • Bornane monoterpenoid
  • Polycyclic hydrocarbon
  • Saturated hydrocarbon
  • Hydrocarbon
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point67 - 68 °CNot Available
Boiling Point152.00 to 153.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility7.48 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.975 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP3.43ALOGPS
logP2.44ChemAxon
logS-4.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.89 m³·mol⁻¹ChemAxon
Polarizability16.98 ųChemAxon
Number of Rings3ChemAxon
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]+130.88331661259
DarkChem[M-H]-124.3431661259
DeepCCS[M-2H]-169.84130932474
DeepCCS[M+Na]+145.21930932474
AllCCS[M+H]+127.232859911
AllCCS[M+H-H2O]+122.832859911
AllCCS[M+NH4]+131.332859911
AllCCS[M+Na]+132.532859911
AllCCS[M-H]-132.532859911
AllCCS[M+Na-2H]-133.632859911
AllCCS[M+HCOO]-134.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,7,7-Trimethyltricyclo[2.2.1.02,6]heptaneCC12C3CC(CC13)C2(C)C1006.5Standard polar33892256
1,7,7-Trimethyltricyclo[2.2.1.02,6]heptaneCC12C3CC(CC13)C2(C)C945.5Standard non polar33892256
1,7,7-Trimethyltricyclo[2.2.1.02,6]heptaneCC12C3CC(CC13)C2(C)C919.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dr-1900000000-0381445b90995eb87ca92017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,7,7-Trimethyltricyclo[2.2.1.02,6]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 - 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane 10V, Positive-QTOFsplash10-000i-0900000000-89e84f859d8f1f97d5c22015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane 20V, Positive-QTOFsplash10-000i-0900000000-fb8d56b761aae12a505c2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane 40V, Positive-QTOFsplash10-00dr-0900000000-bfe7e4ba927cd83956b42015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane 10V, Negative-QTOFsplash10-000i-0900000000-5e150dd4370565464dad2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane 20V, Negative-QTOFsplash10-000i-0900000000-5e150dd4370565464dad2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane 40V, Negative-QTOFsplash10-00kr-0900000000-b5dcbaea24fd03f1cbf92015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane 10V, Positive-QTOFsplash10-000i-0900000000-32bfa268614bcd6c4f812021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane 20V, Positive-QTOFsplash10-000i-0900000000-9aed2aabe2ae625198042021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane 40V, Positive-QTOFsplash10-000i-0900000000-d49f9a597cdeb89b1abf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane 10V, Negative-QTOFsplash10-000i-0900000000-a013b4ae27f975ab56212021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane 20V, Negative-QTOFsplash10-000i-0900000000-a013b4ae27f975ab56212021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane 40V, Negative-QTOFsplash10-000i-0900000000-afdd20de568fd3df81ea2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB017346
KNApSAcK IDC00011067
Chemspider ID71367
KEGG Compound IDC20241
BioCyc IDCPD-4902
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound79035
PDB IDNot Available
ChEBI ID64266
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1149991
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.