Record Information
Version1.0
Creation date2010-04-08 22:07:07 UTC
Update date2019-11-26 03:01:06 UTC
Primary IDFDB006371
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namecis-Pinane
DescriptionCis-pinane, also known as dihydropinene or pinane, (1r-(1alpha,2beta,5alpha))-isomer, is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other. Thus, cis-pinane is considered to be an isoprenoid lipid molecule. Cis-pinane can be found in pot marjoram, which makes cis-pinane a potential biomarker for the consumption of this food product.
CAS Number473-55-2
Structure
Thumb
Synonyms
SynonymSource
DihydropineneChEBI
(-)-trans-pinanebiospider
(1alpha,2beta,5alpha)-2,6,6-Trimethylbicyclo(3.1.1)heptanebiospider
1a,2b,5a-2,6,6-Trimethylbicyclo(3.1.1)heptanebiospider
2,6,6-Trimethylbicyclo(3.1.1)heptanebiospider
2,6,6-trimethylbicyclo[3.1.1]heptanebiospider
Bicyclo(3.1.1)heptane, 2,6,6-trimethyl-biospider
Bicyclo(3.1.1)heptane, 2,6,6-trimethyl-, (1R,2S,5R)-rel-biospider
Bicyclo(3.1.1)heptane, 2,6,6-trimethyl-, (1S,2S,5S)-biospider
Bicyclo(3.1.1)heptane, 2,6,6-trimethyl-, cis-biospider
Bicyclo[3.1.1]heptane, 2,6,6-trimethyl-biospider
Pinanebiospider
Pinane (8CI)biospider
Pinane, stereoisomerbiospider
Pinane(endo,exo)biospider
Predicted Properties
PropertyValueSource
Water Solubility0.0041 g/LALOGPS
logP4.04ALOGPS
logP3.21ChemAxon
logS-4.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.87 m³·mol⁻¹ChemAxon
Polarizability17.83 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H18
IUPAC name2,6,6-trimethylbicyclo[3.1.1]heptane
InChI IdentifierInChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3
InChI KeyXOKSLPVRUOBDEW-UHFFFAOYSA-N
Isomeric SMILESCC1CCC2CC1C2(C)C
Average Molecular Weight138.2499
Monoisotopic Molecular Weight138.140850576
Classification
ClassificationNot classified
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-567b1b2e42e8d836fc5cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-1af8c934e78446e5812dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dr-0900000000-39ca4f52c989a0a7344fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-45c9322db992bc801468JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-45c9322db992bc801468JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0079-0900000000-a5e54ece7d35304fce7aJSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10129
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDCIS-PINANE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).