Back to Compounds

Showing Compound 5,9:6,9-Diepoxy-4-megastigmene (FDB017914)

Record Information
Version1.0
Creation date2010-04-08 22:13:23 UTC
Update date2019-11-26 03:15:25 UTC
Primary IDFDB017914
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5,9:6,9-Diepoxy-4-megastigmene
Description5,9:6,9-Diepoxy-4-megastigmene belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. 5,9:6,9-Diepoxy-4-megastigmene has been detected, but not quantified in, alcoholic beverages. This could make 5,9:6,9-diepoxy-4-megastigmene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5,9:6,9-Diepoxy-4-megastigmene.
CAS Number133661-30-0
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.42 g/LALOGPS
logP3.36ALOGPS
logP2.57ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity60 m³·mol⁻¹ChemAxon
Polarizability23.7 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H20O2
IUPAC name2,2,9-trimethyl-8,12-dioxatricyclo[7.2.1.0¹,⁶]dodec-5-ene
InChI IdentifierInChI=1S/C13H20O2/c1-11(2)6-4-5-10-9-14-12(3)7-8-13(10,11)15-12/h5H,4,6-9H2,1-3H3
InChI KeyAKKNWGRLXKHQDH-UHFFFAOYSA-N
Isomeric SMILESCC12CCC3(O1)C(CO2)=CCCC3(C)C
Average Molecular Weight208.2967
Monoisotopic Molecular Weight208.146329884
Classification
Description Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxepanes
Sub ClassNot Available
Direct ParentOxepanes
Alternative Parents
Substituents
  • Ketal
  • Oxepane
  • Meta-dioxane
  • Tetrahydrofuran
  • Oxacycle
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS5,9:6,9-Diepoxy-4-megastigmene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002f-4900000000-c020ea74bbdad36ea1aeSpectrum
Predicted GC-MS5,9:6,9-Diepoxy-4-megastigmene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5,9:6,9-Diepoxy-4-megastigmene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0190000000-1fce9484c17d26ec5abb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-7490000000-c9dcbda04d77e56d9d3e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-9100000000-78067b13adbfe3cf73cd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-c3f19a789e66c47793c02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0390000000-9b48e9ba54e35d1f7dfd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03g1-2900000000-a6b4f826e06d77e63f512016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-43a9bdbf7663e467c30d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0090000000-43a9bdbf7663e467c30d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-0970000000-5f400a5c7a78b094f6fc2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-6638fe304d11533570422021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-8290000000-fae4b607f59976ddc26e2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-003f-8920000000-b05a4714f5bbd8a6db9e2021-09-25View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID73817713
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38529
CRC / DFC (Dictionary of Food Compounds) IDLBS77-J:LBS77-J
EAFUS IDNot Available
Dr. Duke IDNot Available
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
Processing...
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