precursor

Showing entry for Feniculin

Identification

PhytoHub ID
PHUB002527
Name
Feniculin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
78259-41-3
Average Mass
202.297
Monoisotopic Mass
202.1357652
Chemical Formula
C14H18O
IUPAC Name
1-[(3-methylbut-2-en-1-yl)oxy]-4-[(1Z)-prop-1-en-1-yl]benzene
InChI Key
JGELFJUQMIUNOO-PLNGDYQASA-N
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-
SMILES
C\C=C/C1=CC=C(OCC=C(C)C)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.87e-02 g/l
LogS (ALOGPS)
-4.03
LogP (ALOGPS)
4.76
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
4
Polar Surface Area
9.23
Refractivity
66.9992
Polarizability
24.742632886769336
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.857531052651331
pKa (strongest acidic)
Not Available
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Miscellaneous phytochemicals
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenol ethers
Super-class
Benzenoids
Sub-class
Not Available
Direct Parent Name
Phenol ethers
Alternative Parent Names
["Alkyl aryl ethers", "Hydrocarbon derivatives", "Phenoxy compounds", "Styrenes"]
External Descriptor Annotations
Not Available
Substituent Names
["Alkyl aryl ether", "Aromatic homomonocyclic compound", "Ether", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound", "Styrene"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2390000000-445b95096587048b42d52016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9720000000-9a71abec22547cef62b52016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9500000000-6be35c1acc824dc3a62c2016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0490000000-0f0cc3aec6efe0a07a442016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1910000000-546d593d5de82042d7772016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-3900000000-2c76181845a3872f755b2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-4970000000-fdc810bb8eb5cebfb6302021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-978d7a9457f521fa7c112021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9200000000-99cbd36374515fbb034a2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0920000000-2aa429da21b79a0e945c2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1910000000-c1b904438fde48ae10752021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0159-2900000000-fdcce6776a49248a881a2021-09-22View Spectrum

Food Sources

NameGroup
Star aniseHerbs and Spices PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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