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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:27:56 UTC
Update Date2023-02-21 17:26:23 UTC
HMDB IDHMDB0038184
Secondary Accession Numbers
  • HMDB38184
Metabolite Identification
Common NameEgomaketone
DescriptionEgomaketone belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Egomaketone has been detected, but not quantified in, fats and oils and herbs and spices. This could make egomaketone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Egomaketone.
Structure
Data?1677000383
Synonyms
ValueSource
1-(3-Furanyl)-4-methyl-3-penten-1-oneHMDB
1-(3-Furanyl)-4-methyl-3-penten-1-one, 9ciHMDB
3-(4-Methyl-3-pentenoyl)furanHMDB
3-Penten-1-oneHMDB
EgomacetoneHMDB
Chemical FormulaC10H12O2
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
IUPAC Name1-(furan-3-yl)-4-methylpent-3-en-1-one
Traditional Nameegomaketone
CAS Registry Number59204-74-9
SMILES
CC(C)=CCC(=O)C1=COC=C1
InChI Identifier
InChI=1S/C10H12O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h3,5-7H,4H2,1-2H3
InChI KeyMGIXHQSSTZKVOO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point17 °CNot Available
Boiling Point244.63 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility241.6 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.001 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.68 g/LALOGPS
logP2.25ALOGPS
logP2.14ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)16.74ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.2 m³·mol⁻¹ChemAxon
Polarizability17.45 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+139.23130932474
DeepCCS[M-H]-136.37930932474
DeepCCS[M-2H]-173.17330932474
DeepCCS[M+Na]+148.71130932474
AllCCS[M+H]+134.032859911
AllCCS[M+H-H2O]+129.632859911
AllCCS[M+NH4]+138.132859911
AllCCS[M+Na]+139.332859911
AllCCS[M-H]-135.032859911
AllCCS[M+Na-2H]-136.132859911
AllCCS[M+HCOO]-137.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
EgomaketoneCC(C)=CCC(=O)C1=COC=C11847.4Standard polar33892256
EgomaketoneCC(C)=CCC(=O)C1=COC=C11286.1Standard non polar33892256
EgomaketoneCC(C)=CCC(=O)C1=COC=C11317.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Egomaketone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9100000000-1dc86c5e01791b89d55a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Egomaketone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Egomaketone 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 - Egomaketone 10V, Positive-QTOFsplash10-014i-1900000000-bb585ad07e7bb52f2ca62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Egomaketone 20V, Positive-QTOFsplash10-00kb-9700000000-3545020af428cc443a0a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Egomaketone 40V, Positive-QTOFsplash10-014i-9200000000-39f68bbaaf55532760e52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Egomaketone 10V, Negative-QTOFsplash10-03di-0900000000-a59beeb74ea16134f9452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Egomaketone 20V, Negative-QTOFsplash10-03xr-3900000000-9811fee63549f824286c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Egomaketone 40V, Negative-QTOFsplash10-014i-6900000000-9eab17cd699835dd7bb42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Egomaketone 10V, Negative-QTOFsplash10-03di-3900000000-0e7a9cb04e75dcdbc6bd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Egomaketone 20V, Negative-QTOFsplash10-03xr-9700000000-6670e4c886a0fdf3180b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Egomaketone 40V, Negative-QTOFsplash10-014i-9200000000-70a379900c6191235c9c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Egomaketone 10V, Positive-QTOFsplash10-014i-5900000000-9fd01f3cf08be155b5c22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Egomaketone 20V, Positive-QTOFsplash10-014m-9000000000-616c62b64d898224c33b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Egomaketone 40V, Positive-QTOFsplash10-0002-9000000000-0f46c004821b560dc3402021-09-22Wishart 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 IDFDB017423
KNApSAcK IDC00010313
Chemspider ID39173
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound42978
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1065881
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.. .