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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:44 UTC
Update Date2023-02-21 17:21:48 UTC
HMDB IDHMDB0032252
Secondary Accession Numbers
  • HMDB32252
Metabolite Identification
Common NameEpoxyoxophorone
DescriptionEpoxyoxophorone 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. Based on a literature review very few articles have been published on Epoxyoxophorone.
Structure
Data?1677000108
Synonyms
ValueSource
1,3,3-Trimethyl-7-oxabicyclo-[4.1.0]-heptane-2,5-dioneHMDB
1,3,3-Trimethyl-7-oxabicyclo[4.1.0]heptane-2,5-dioneHMDB
Chemical FormulaC9H12O3
Average Molecular Weight168.1898
Monoisotopic Molecular Weight168.07864425
IUPAC Name1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2,5-dione
Traditional Name1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2,5-dione
CAS Registry Number38284-11-6
SMILES
CC12OC1C(=O)CC(C)(C)C2=O
InChI Identifier
InChI=1S/C9H12O3/c1-8(2)4-5(10)6-9(3,12-6)7(8)11/h6H,4H2,1-3H3
InChI KeyVOFRQXZPJRQJIW-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Oxepane
  • Ketone
  • Oxacycle
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility49.6 g/LALOGPS
logP1.13ALOGPS
logP1.57ChemAxon
logS-0.53ALOGPS
pKa (Strongest Acidic)16.41ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area46.67 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.84 m³·mol⁻¹ChemAxon
Polarizability16.93 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.31231661259
DarkChem[M-H]-133.32531661259
DeepCCS[M-2H]-172.46330932474
DeepCCS[M+Na]+148.00130932474
AllCCS[M+H]+135.032859911
AllCCS[M+H-H2O]+130.732859911
AllCCS[M+NH4]+138.932859911
AllCCS[M+Na]+140.032859911
AllCCS[M-H]-137.032859911
AllCCS[M+Na-2H]-137.932859911
AllCCS[M+HCOO]-138.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
EpoxyoxophoroneCC12OC1C(=O)CC(C)(C)C2=O1949.4Standard polar33892256
EpoxyoxophoroneCC12OC1C(=O)CC(C)(C)C2=O1276.9Standard non polar33892256
EpoxyoxophoroneCC12OC1C(=O)CC(C)(C)C2=O1234.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Epoxyoxophorone,1TMS,isomer #1CC1(C)CC(O[Si](C)(C)C)=C2OC2(C)C1=O1367.7Semi standard non polar33892256
Epoxyoxophorone,1TMS,isomer #1CC1(C)CC(O[Si](C)(C)C)=C2OC2(C)C1=O1342.3Standard non polar33892256
Epoxyoxophorone,1TMS,isomer #2CC1(C)C=C(O[Si](C)(C)C)C2OC2(C)C1=O1353.4Semi standard non polar33892256
Epoxyoxophorone,1TMS,isomer #2CC1(C)C=C(O[Si](C)(C)C)C2OC2(C)C1=O1314.2Standard non polar33892256
Epoxyoxophorone,1TBDMS,isomer #1CC1(C)CC(O[Si](C)(C)C(C)(C)C)=C2OC2(C)C1=O1620.6Semi standard non polar33892256
Epoxyoxophorone,1TBDMS,isomer #1CC1(C)CC(O[Si](C)(C)C(C)(C)C)=C2OC2(C)C1=O1595.3Standard non polar33892256
Epoxyoxophorone,1TBDMS,isomer #2CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2OC2(C)C1=O1588.5Semi standard non polar33892256
Epoxyoxophorone,1TBDMS,isomer #2CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2OC2(C)C1=O1539.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Epoxyoxophorone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a59-9100000000-0e64f12a790e20ff00ab2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Epoxyoxophorone 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 - Epoxyoxophorone 10V, Positive-QTOFsplash10-014i-0900000000-f8021281ee096d4e6ded2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxyoxophorone 20V, Positive-QTOFsplash10-014i-2900000000-e127c8de6f3c833ffa652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxyoxophorone 40V, Positive-QTOFsplash10-0536-9000000000-cc4a2fa9c5fcbe668b472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxyoxophorone 10V, Negative-QTOFsplash10-014i-0900000000-1273979bf2422ab9a5f12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxyoxophorone 20V, Negative-QTOFsplash10-014i-2900000000-7734a09b8bd82e3226122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxyoxophorone 40V, Negative-QTOFsplash10-0a59-9200000000-09bdcf17f5b2314db4042016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxyoxophorone 10V, Positive-QTOFsplash10-014i-2900000000-7c4c18ba13e525e266192021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxyoxophorone 20V, Positive-QTOFsplash10-0udi-8900000000-c1d364e7354a011eca692021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxyoxophorone 40V, Positive-QTOFsplash10-1003-9500000000-56d0914197cb5480b8492021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxyoxophorone 10V, Negative-QTOFsplash10-014i-0900000000-22a63a55dc69752bb3af2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxyoxophorone 20V, Negative-QTOFsplash10-014i-5900000000-35d87ceeda7f5a4351302021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxyoxophorone 40V, Negative-QTOFsplash10-014i-9500000000-9e10fb5bac6e2e8d9b782021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB009360
KNApSAcK IDNot Available
Chemspider ID3078355
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3853254
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. (). EAFUS: Everything Added to Food in the United States.. .