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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:17:18 UTC
Update Date2022-03-07 02:56:42 UTC
HMDB IDHMDB0040712
Secondary Accession Numbers
  • HMDB40712
Metabolite Identification
Common 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). Outside of the human body, 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.
Structure
Data?1563863580
SynonymsNot Available
Chemical FormulaC15H24O2
Average Molecular Weight236.3499
Monoisotopic Molecular Weight236.177630012
IUPAC Name(8Z)-1,6,10,10-tetramethyl-5,13-dioxatricyclo[10.1.0.0⁴,⁶]tridec-8-ene
Traditional Name(8Z)-1,6,10,10-tetramethyl-5,13-dioxatricyclo[10.1.0.0⁴,⁶]tridec-8-ene
CAS Registry Number118899-63-1
SMILES
CC12CCC3OC3(C)C\C=C/C(C)(C)CC1O2
InChI Identifier
InChI=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
Chemical Taxonomy
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
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point106 - 107 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+155.01931661259
DarkChem[M-H]-153.23131661259
DeepCCS[M-2H]-192.86830932474
DeepCCS[M+Na]+167.90730932474
AllCCS[M+H]+157.032859911
AllCCS[M+H-H2O]+153.332859911
AllCCS[M+NH4]+160.532859911
AllCCS[M+Na]+161.532859911
AllCCS[M-H]-163.832859911
AllCCS[M+Na-2H]-164.132859911
AllCCS[M+HCOO]-164.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Humulene diepoxide ACC12CCC3OC3(C)C\C=C/C(C)(C)CC1O22411.6Standard polar33892256
Humulene diepoxide ACC12CCC3OC3(C)C\C=C/C(C)(C)CC1O21633.9Standard non polar33892256
Humulene diepoxide ACC12CCC3OC3(C)C\C=C/C(C)(C)CC1O21752.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Humulene diepoxide A GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-0090000000-d6780bac4cfbf169fdcc2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Humulene diepoxide A 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 - Humulene diepoxide A 10V, Positive-QTOFsplash10-000i-0090000000-37f3280bc3d61cf50b472017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene diepoxide A 20V, Positive-QTOFsplash10-014r-0090000000-c666f8bde8fc145e20c52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene diepoxide A 40V, Positive-QTOFsplash10-0gi9-0090000000-b78c9b6b8219853588682017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene diepoxide A 10V, Negative-QTOFsplash10-000i-0090000000-02953d326ead1b6c915a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene diepoxide A 20V, Negative-QTOFsplash10-000i-0090000000-f61404a96e9f49e31f752017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene diepoxide A 40V, Negative-QTOFsplash10-014i-0090000000-799ebac583ba488760f72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene diepoxide A 10V, Positive-QTOFsplash10-00kr-0090000000-33c04f3b68367260d8622021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene diepoxide A 20V, Positive-QTOFsplash10-014i-0090000000-0a591ccd7082972e55eb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene diepoxide A 40V, Positive-QTOFsplash10-0uxr-0090000000-a45c33a4af7cb29de6152021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene diepoxide A 10V, Negative-QTOFsplash10-000i-0090000000-c0031dc201eac6b6350a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene diepoxide A 20V, Negative-QTOFsplash10-000i-0090000000-68b4157e1723dce0c9df2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene diepoxide A 40V, Negative-QTOFsplash10-014r-0090000000-aa93f51a09c7747e47f02021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020517
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101215174
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .