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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:27 UTC
Update Date2022-03-07 02:52:56 UTC
HMDB IDHMDB0031348
Secondary Accession Numbers
  • HMDB31348
Metabolite Identification
Common NameEpiacorone
DescriptionEpiacorone belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. Epiacorone has been detected, but not quantified in, herbs and spices and root vegetables. This could make epiacorone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Epiacorone.
Structure
Data?1563862112
SynonymsNot Available
Chemical FormulaC15H24O2
Average Molecular Weight236.3499
Monoisotopic Molecular Weight236.177630012
IUPAC Name4,8-dimethyl-1-(propan-2-yl)spiro[4.5]decane-2,7-dione
Traditional Name1-isopropyl-4,8-dimethylspiro[4.5]decane-2,7-dione
CAS Registry NumberNot Available
SMILES
CC(C)C1C(=O)CC(C)C11CCC(C)C(=O)C1
InChI Identifier
InChI=1S/C15H24O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h9-11,14H,5-8H2,1-4H3
InChI KeyAGUISGUERLMHFF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclic ketones
Alternative Parents
Substituents
  • Cyclic ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
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 Solubility0.13 g/LALOGPS
logP2.4ALOGPS
logP3.43ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity68.16 m³·mol⁻¹ChemAxon
Polarizability27.36 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]+156.26231661259
DarkChem[M-H]-155.39831661259
DeepCCS[M-2H]-195.90430932474
DeepCCS[M+Na]+171.46930932474
AllCCS[M+H]+155.332859911
AllCCS[M+H-H2O]+151.632859911
AllCCS[M+NH4]+158.732859911
AllCCS[M+Na]+159.732859911
AllCCS[M-H]-163.832859911
AllCCS[M+Na-2H]-164.332859911
AllCCS[M+HCOO]-165.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
EpiacoroneCC(C)C1C(=O)CC(C)C11CCC(C)C(=O)C12345.9Standard polar33892256
EpiacoroneCC(C)C1C(=O)CC(C)C11CCC(C)C(=O)C11711.7Standard non polar33892256
EpiacoroneCC(C)C1C(=O)CC(C)C11CCC(C)C(=O)C11815.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Epiacorone,1TMS,isomer #1CC(C)C1=C(O[Si](C)(C)C)CC(C)C12CCC(C)C(=O)C21960.5Semi standard non polar33892256
Epiacorone,1TMS,isomer #1CC(C)C1=C(O[Si](C)(C)C)CC(C)C12CCC(C)C(=O)C21890.2Standard non polar33892256
Epiacorone,1TMS,isomer #2CC1=C(O[Si](C)(C)C)CC2(CC1)C(C)CC(=O)C2C(C)C1991.4Semi standard non polar33892256
Epiacorone,1TMS,isomer #2CC1=C(O[Si](C)(C)C)CC2(CC1)C(C)CC(=O)C2C(C)C1951.4Standard non polar33892256
Epiacorone,1TMS,isomer #3CC1CCC2(CC1=O)C(C)C=C(O[Si](C)(C)C)C2C(C)C1936.7Semi standard non polar33892256
Epiacorone,1TMS,isomer #3CC1CCC2(CC1=O)C(C)C=C(O[Si](C)(C)C)C2C(C)C1877.3Standard non polar33892256
Epiacorone,1TMS,isomer #4CC1CCC2(C=C1O[Si](C)(C)C)C(C)CC(=O)C2C(C)C1917.7Semi standard non polar33892256
Epiacorone,1TMS,isomer #4CC1CCC2(C=C1O[Si](C)(C)C)C(C)CC(=O)C2C(C)C1880.9Standard non polar33892256
Epiacorone,2TMS,isomer #1CC1=C(O[Si](C)(C)C)CC2(CC1)C(C(C)C)=C(O[Si](C)(C)C)CC2C2023.5Semi standard non polar33892256
Epiacorone,2TMS,isomer #1CC1=C(O[Si](C)(C)C)CC2(CC1)C(C(C)C)=C(O[Si](C)(C)C)CC2C2035.4Standard non polar33892256
Epiacorone,2TMS,isomer #2CC(C)C1=C(O[Si](C)(C)C)CC(C)C12C=C(O[Si](C)(C)C)C(C)CC21988.4Semi standard non polar33892256
Epiacorone,2TMS,isomer #2CC(C)C1=C(O[Si](C)(C)C)CC(C)C12C=C(O[Si](C)(C)C)C(C)CC21977.5Standard non polar33892256
Epiacorone,2TMS,isomer #3CC1=C(O[Si](C)(C)C)CC2(CC1)C(C)C=C(O[Si](C)(C)C)C2C(C)C2023.3Semi standard non polar33892256
Epiacorone,2TMS,isomer #3CC1=C(O[Si](C)(C)C)CC2(CC1)C(C)C=C(O[Si](C)(C)C)C2C(C)C2044.1Standard non polar33892256
Epiacorone,2TMS,isomer #4CC1CCC2(C=C1O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)C2C(C)C1948.0Semi standard non polar33892256
Epiacorone,2TMS,isomer #4CC1CCC2(C=C1O[Si](C)(C)C)C(C)C=C(O[Si](C)(C)C)C2C(C)C1955.0Standard non polar33892256
Epiacorone,1TBDMS,isomer #1CC(C)C1=C(O[Si](C)(C)C(C)(C)C)CC(C)C12CCC(C)C(=O)C22201.5Semi standard non polar33892256
Epiacorone,1TBDMS,isomer #1CC(C)C1=C(O[Si](C)(C)C(C)(C)C)CC(C)C12CCC(C)C(=O)C22136.5Standard non polar33892256
Epiacorone,1TBDMS,isomer #2CC1=C(O[Si](C)(C)C(C)(C)C)CC2(CC1)C(C)CC(=O)C2C(C)C2240.6Semi standard non polar33892256
Epiacorone,1TBDMS,isomer #2CC1=C(O[Si](C)(C)C(C)(C)C)CC2(CC1)C(C)CC(=O)C2C(C)C2180.2Standard non polar33892256
Epiacorone,1TBDMS,isomer #3CC1CCC2(CC1=O)C(C)C=C(O[Si](C)(C)C(C)(C)C)C2C(C)C2191.9Semi standard non polar33892256
Epiacorone,1TBDMS,isomer #3CC1CCC2(CC1=O)C(C)C=C(O[Si](C)(C)C(C)(C)C)C2C(C)C2074.5Standard non polar33892256
Epiacorone,1TBDMS,isomer #4CC1CCC2(C=C1O[Si](C)(C)C(C)(C)C)C(C)CC(=O)C2C(C)C2169.2Semi standard non polar33892256
Epiacorone,1TBDMS,isomer #4CC1CCC2(C=C1O[Si](C)(C)C(C)(C)C)C(C)CC(=O)C2C(C)C2091.5Standard non polar33892256
Epiacorone,2TBDMS,isomer #1CC1=C(O[Si](C)(C)C(C)(C)C)CC2(CC1)C(C(C)C)=C(O[Si](C)(C)C(C)(C)C)CC2C2486.9Semi standard non polar33892256
Epiacorone,2TBDMS,isomer #1CC1=C(O[Si](C)(C)C(C)(C)C)CC2(CC1)C(C(C)C)=C(O[Si](C)(C)C(C)(C)C)CC2C2437.0Standard non polar33892256
Epiacorone,2TBDMS,isomer #2CC(C)C1=C(O[Si](C)(C)C(C)(C)C)CC(C)C12C=C(O[Si](C)(C)C(C)(C)C)C(C)CC22449.6Semi standard non polar33892256
Epiacorone,2TBDMS,isomer #2CC(C)C1=C(O[Si](C)(C)C(C)(C)C)CC(C)C12C=C(O[Si](C)(C)C(C)(C)C)C(C)CC22353.5Standard non polar33892256
Epiacorone,2TBDMS,isomer #3CC1=C(O[Si](C)(C)C(C)(C)C)CC2(CC1)C(C)C=C(O[Si](C)(C)C(C)(C)C)C2C(C)C2493.6Semi standard non polar33892256
Epiacorone,2TBDMS,isomer #3CC1=C(O[Si](C)(C)C(C)(C)C)CC2(CC1)C(C)C=C(O[Si](C)(C)C(C)(C)C)C2C(C)C2384.6Standard non polar33892256
Epiacorone,2TBDMS,isomer #4CC1CCC2(C=C1O[Si](C)(C)C(C)(C)C)C(C)C=C(O[Si](C)(C)C(C)(C)C)C2C(C)C2424.9Semi standard non polar33892256
Epiacorone,2TBDMS,isomer #4CC1CCC2(C=C1O[Si](C)(C)C(C)(C)C)C(C)C=C(O[Si](C)(C)C(C)(C)C)C2C(C)C2308.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Epiacorone GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-4910000000-bb292cf7859c1c2fab5e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Epiacorone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Epiacorone 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 - Epiacorone 10V, Positive-QTOFsplash10-000i-0290000000-b455140c95bc25a9f8702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epiacorone 20V, Positive-QTOFsplash10-0kts-4930000000-83c0be4ae6b7c00d2de72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epiacorone 40V, Positive-QTOFsplash10-0a4i-9200000000-cdc692e2a4d4d9da7ae62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epiacorone 10V, Negative-QTOFsplash10-000i-0090000000-b6493678dd61af6577d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epiacorone 20V, Negative-QTOFsplash10-000i-0290000000-80ccf2d6eae255ef57f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epiacorone 40V, Negative-QTOFsplash10-066u-9750000000-36589173f3f4fbb14c192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epiacorone 10V, Negative-QTOFsplash10-000i-0090000000-c0031dc201eac6b6350a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epiacorone 20V, Negative-QTOFsplash10-000i-0290000000-ab9bae301abde97a77322021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epiacorone 40V, Negative-QTOFsplash10-002f-0900000000-8fa8b1dea1a1648e12cf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epiacorone 10V, Positive-QTOFsplash10-00kr-0390000000-d2494aaf761f5c8504132021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epiacorone 20V, Positive-QTOFsplash10-0gdr-1940000000-dca118423afe2beec2a82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epiacorone 40V, Positive-QTOFsplash10-0006-9300000000-4d032ab7d33807194b312021-09-25Wishart 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 IDFDB003412
KNApSAcK IDNot Available
Chemspider ID89360
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound98934
PDB IDNot Available
ChEBI ID173702
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.. .