Survey with prize
Record Information
Version1.0
Creation date2010-04-08 22:12:00 UTC
Update date2019-11-26 03:12:04 UTC
Primary IDFDB015699
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePregeijerene
DescriptionPregeijerene belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. Pregeijerene is possibly neutral. Pregeijerene has been detected, but not quantified in, a few different foods, such as anises, fruits, and herbs and spices. This could make pregeijerene a potential biomarker for the consumption of these foods.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
1,7-Dimethyl-1,3,7-cyclodecatrieneHMDB
Pregeijerenedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.08 g/LALOGPS
logP4.96ALOGPS
logP3.85ChemAxon
logS-3.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity57.92 m³·mol⁻¹ChemAxon
Polarizability20.19 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H18
IUPAC name(1Z,3Z,7Z)-1,7-dimethylcyclodeca-1,3,7-triene
InChI IdentifierInChI=1S/C12H18/c1-11-7-4-3-5-8-12(2)10-6-9-11/h3-4,7,10H,5-6,8-9H2,1-2H3/b4-3-,11-7-,12-10-
InChI KeyACTKFDMFHYIKRY-MBDGBGPPSA-N
Isomeric SMILESC\C1=C\CC\C(C)=C/C=C\CC1
Average Molecular Weight162.2713
Monoisotopic Molecular Weight162.140850576
Classification
Description Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassBranched unsaturated hydrocarbons
Direct ParentBranched unsaturated hydrocarbons
Alternative Parents
Substituents
  • Branched unsaturated hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 88.82%; H 11.18%DFC
Melting PointNot Available
Boiling PointBp5 82°DFC
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPregeijerene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03dj-0900000000-31fd197057b4976b9c59Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-a71f45b074f8f145ce74Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-3900000000-88ec9d560009e175184fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v4i-9300000000-c7b07045f43c02a6c4d2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-664f87cc972a5d5e08fdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-6313e9470835446f2cf4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02a2-3900000000-b54b8b0bb040575d995cSpectrum
NMRNot Available
ChemSpider ID20122402
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID21160126
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36759
CRC / DFC (Dictionary of Food Compounds) IDJGX79-X:KGG64-T
EAFUS IDNot Available
Dr. Duke IDPREGEIJERENE
BIGG IDNot Available
KNApSAcK IDC00012406
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).