Record Information
Version1.0
Creation date2010-04-08 22:15:05 UTC
Update date2019-11-26 03:19:03 UTC
Primary IDFDB020517
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHumulene diepoxide A
DescriptionHumulene diepoxide A belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). Humulene diepoxide A is an extremely weak basic (essentially neutral) compound (based on its pKa). Humulene diepoxide A has been detected, but not quantified in, alcoholic beverages and herbs and spices. This could make humulene diepoxide a a potential biomarker for the consumption of these foods.
CAS Number118899-63-1
Structure
Thumb
Synonyms
SynonymSource
Humulene diepoxide Adb_source
Predicted Properties
PropertyValueSource
Water Solubility0.0076 g/LALOGPS
logP3.51ALOGPS
logP3.08ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.06 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity69.07 m³·mol⁻¹ChemAxon
Polarizability27.38 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H24O2
IUPAC name(8Z)-1,6,10,10-tetramethyl-5,13-dioxatricyclo[10.1.0.0⁴,⁶]tridec-8-ene
InChI IdentifierInChI=1S/C15H24O2/c1-13(2)7-5-8-14(3)11(16-14)6-9-15(4)12(10-13)17-15/h5,7,11-12H,6,8-10H2,1-4H3/b7-5-
InChI KeyUFBUQKAQYQDEOE-ALCCZGGFSA-N
Isomeric SMILESCC12CCC3OC3(C)C\C=C/C(C)(C)CC1O2
Average Molecular Weight236.3499
Monoisotopic Molecular Weight236.177630012
Classification
Description Belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassEpoxides
Sub ClassNot Available
Direct ParentEpoxides
Alternative Parents
Substituents
  • Oxacycle
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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 76.23%; H 10.23%; O 13.54%DFC
Melting PointMp 106-107°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D -83.5 (CHCl3)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSHumulene diepoxide A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-0090000000-d6780bac4cfbf169fdccSpectrum
Predicted GC-MSHumulene diepoxide A, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-37f3280bc3d61cf50b472017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-0090000000-c666f8bde8fc145e20c52017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gi9-0090000000-b78c9b6b8219853588682017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-02953d326ead1b6c915a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-f61404a96e9f49e31f752017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0090000000-799ebac583ba488760f72017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-0090000000-33c04f3b68367260d8622021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0090000000-0a591ccd7082972e55eb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-0090000000-a45c33a4af7cb29de6152021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-c0031dc201eac6b6350a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-68b4157e1723dce0c9df2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-0090000000-aa93f51a09c7747e47f02021-09-23View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40712
CRC / DFC (Dictionary of Food Compounds) IDMTG20-M:MTG20-M
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
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