Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:29:24 UTC
Update Date2022-03-07 02:55:40 UTC
HMDB IDHMDB0038210
Secondary Accession Numbers
  • HMDB38210
Metabolite Identification
Common NameHumulene epoxide II
DescriptionHumulene epoxide II 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 epoxide II has been detected, but not quantified in, several different foods, such as alcoholic beverages, allspices (Pimenta dioica), gingers (Zingiber officinale), herbs and spices, and rosemaries (Rosmarinus officinalis). This could make humulene epoxide II a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Humulene epoxide II.
Structure
Data?1563863158
Synonyms
ValueSource
(-)-Humulene epoxide IIHMDB
1,5,5,8-Tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dieneHMDB
Humulene 1,2-epoxideHMDB
Humulene 6,7-epoxideHMDB
Humulene epoxide 2HMDB
Humulene II epoxideHMDB
Humulene oxide IIHMDB
Humulene-1,2-epoxideHMDB
Chemical FormulaC15H24O
Average Molecular Weight220.3505
Monoisotopic Molecular Weight220.18271539
IUPAC Name(3Z,7Z)-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene
Traditional Name(3Z,7Z)-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene
CAS Registry Number19888-34-7
SMILES
C\C1=C\CC(C)(C)\C=C/CC2(C)OC2CC1
InChI Identifier
InChI=1S/C15H24O/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5-,12-8-
InChI KeyQTGAEXCCAPTGLB-QZFXXANLSA-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
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point285.00 to 286.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.62 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.514 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0081 g/LALOGPS
logP5.03ALOGPS
logP3.98ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity70.31 m³·mol⁻¹ChemAxon
Polarizability26.76 ųChemAxon
Number of Rings2ChemAxon
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]+154.03131661259
DarkChem[M-H]-146.31331661259
DeepCCS[M+H]+158.20130932474
DeepCCS[M-H]-155.84330932474
DeepCCS[M-2H]-188.97630932474
DeepCCS[M+Na]+164.29430932474
AllCCS[M+H]+151.632859911
AllCCS[M+H-H2O]+147.732859911
AllCCS[M+NH4]+155.332859911
AllCCS[M+Na]+156.432859911
AllCCS[M-H]-159.732859911
AllCCS[M+Na-2H]-160.232859911
AllCCS[M+HCOO]-160.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Humulene epoxide IIC\C1=C\CC(C)(C)\C=C/CC2(C)OC2CC12075.0Standard polar33892256
Humulene epoxide IIC\C1=C\CC(C)(C)\C=C/CC2(C)OC2CC11571.2Standard non polar33892256
Humulene epoxide IIC\C1=C\CC(C)(C)\C=C/CC2(C)OC2CC11615.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Humulene epoxide II GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-0190000000-898f465078c857fad8472017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Humulene epoxide II GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Humulene epoxide II 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 epoxide II 10V, Positive-QTOFsplash10-00di-0090000000-6b5f02bb86416135b40f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene epoxide II 20V, Positive-QTOFsplash10-0fk9-3590000000-9ea26308d10645c71e992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene epoxide II 40V, Positive-QTOFsplash10-067i-9200000000-b284c5e00ba469a74c082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene epoxide II 10V, Negative-QTOFsplash10-014i-0090000000-73c93122f9142a67de852016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene epoxide II 20V, Negative-QTOFsplash10-014i-1290000000-aa0dbc4a46cd29e228082016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene epoxide II 40V, Negative-QTOFsplash10-0a4i-7920000000-2fe268858628530c70b92016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene epoxide II 10V, Positive-QTOFsplash10-00di-0090000000-718c634b5243a5bc43b82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene epoxide II 20V, Positive-QTOFsplash10-0udi-0090000000-a4325c50184ec1e3d3fd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene epoxide II 40V, Positive-QTOFsplash10-0udr-0790000000-d2dbb3fea3bd01ae96182021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene epoxide II 10V, Negative-QTOFsplash10-014i-0090000000-4af4c4ee1c4acef7e18b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene epoxide II 20V, Negative-QTOFsplash10-014i-0090000000-4af4c4ee1c4acef7e18b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulene epoxide II 40V, Negative-QTOFsplash10-0gba-0390000000-050e91f428f84e5d35b42021-09-23Wishart 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 IDFDB017452
KNApSAcK IDC00012444
Chemspider ID10438979
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23274265
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1565621
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.. .