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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:39:20 UTC
Update Date2021-10-13 06:11:19 UTC
HMDB IDHMDB0030838
Secondary Accession Numbers
  • HMDB30838
Metabolite Identification
Common NameFeniculin
DescriptionFeniculin belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Feniculin is found, on average, in the highest concentration within star anises (Illicium verum). Feniculin has also been detected, but not quantified in, fennels (Foeniculum vulgare) and herbs and spices. This could make feniculin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Feniculin.
Structure
Data?1563862045
SynonymsNot Available
Chemical FormulaC14H18O
Average Molecular Weight202.2921
Monoisotopic Molecular Weight202.135765198
IUPAC Name1-[(3-methylbut-2-en-1-yl)oxy]-4-[(1Z)-prop-1-en-1-yl]benzene
Traditional Name1-[(3-methylbut-2-en-1-yl)oxy]-4-[(1Z)-prop-1-en-1-yl]benzene
CAS Registry Number78259-41-3
SMILES
C\C=C/C1=CC=C(OCC=C(C)C)C=C1
InChI Identifier
InChI=1S/C14H18O/c1-4-5-13-6-8-14(9-7-13)15-11-10-12(2)3/h4-10H,11H2,1-3H3/b5-4-
InChI KeyJGELFJUQMIUNOO-PLNGDYQASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Styrene
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point23.5 - 24.5 °CNot Available
Boiling Point313.68 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1.56 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.842 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.019 g/LALOGPS
logP10(4.76) g/LALOGPS
logP10(4.3) g/LChemAxon
logS10(-4) g/LALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity67 m³·mol⁻¹ChemAxon
Polarizability24.62 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+150.74731661259
DarkChem[M-H]-149.34731661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Feniculin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a5i-1900000000-ec4e62e730102dac13e42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Feniculin 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 - Feniculin 10V, Positive-QTOFsplash10-0udi-2390000000-445b95096587048b42d52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Feniculin 20V, Positive-QTOFsplash10-014i-9720000000-9a71abec22547cef62b52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Feniculin 40V, Positive-QTOFsplash10-014i-9500000000-6be35c1acc824dc3a62c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Feniculin 10V, Negative-QTOFsplash10-0udi-0490000000-0f0cc3aec6efe0a07a442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Feniculin 20V, Negative-QTOFsplash10-001i-1910000000-546d593d5de82042d7772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Feniculin 40V, Negative-QTOFsplash10-001i-3900000000-2c76181845a3872f755b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Feniculin 10V, Positive-QTOFsplash10-0ue9-4970000000-fdc810bb8eb5cebfb6302021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Feniculin 20V, Positive-QTOFsplash10-014i-9000000000-978d7a9457f521fa7c112021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Feniculin 40V, Positive-QTOFsplash10-00kf-9200000000-99cbd36374515fbb034a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Feniculin 10V, Negative-QTOFsplash10-001i-0920000000-2aa429da21b79a0e945c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Feniculin 20V, Negative-QTOFsplash10-001i-1910000000-c1b904438fde48ae10752021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Feniculin 40V, Negative-QTOFsplash10-0159-2900000000-fdcce6776a49248a881a2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB002794
KNApSAcK IDNot Available
Chemspider ID30776854
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91746961
PDB IDNot Available
ChEBI ID168725
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1635151
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.. .