precursor

Showing entry for Eugenol

Identification

PhytoHub ID
PHUB000606
Name
Eugenol
Systematic Name
Not Available
Synonyms
  • 2-Methoxy-4-prop-2-enylbenzene
  • 4-Allylguaiacol
  • Eugenic acid
CAS Number
Not Available
Average Mass
164.204
Monoisotopic Mass
164.083729626
Chemical Formula
C10H12O2
IUPAC Name
2-methoxy-4-(prop-2-en-1-yl)phenol
InChI Key
RRAFCDWBNXTKKO-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
SMILES
COC1=CC(CC=C)=CC=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.44e+00 g/l
LogS (ALOGPS)
-2.06
LogP (ALOGPS)
2.66
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
3
Polar Surface Area
29.46
Refractivity
48.7894
Polarizability
17.898461035466806
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.892303223457161
pKa (strongest acidic)
9.941818320747016
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
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenols
Super-class
Benzenoids
Sub-class
Methoxyphenols
Direct Parent Name
Methoxyphenols
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Hydrocarbon derivatives", "Methoxybenzenes", "Phenoxy compounds"]
External Descriptor Annotations
["Monolignols", "a monoterpenol", "a phenol", "monomethoxybenzene", "phenols", "phenylpropanoid"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound"]

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
GC-MSEI-Binstrument=HITACHI RMS-4positiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI M-80positiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI M-80BpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMU-6MpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMS-4positiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMU-6MpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMS-4positiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI M-80positiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI M-80BpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMU-6MpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMS-4positiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMU-6MpositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=maXis (Bruker Daltonics)positiveVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=maXis (Bruker Daltonics)positiveVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=maXis (Bruker Daltonics)positiveVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=maXis (Bruker Daltonics)positiveVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=maXis (Bruker Daltonics)positiveVView Spectrum
LC-MS/MSLinear Ion Trapinstrument=Thermo Finnigan LTQpositiveVView Spectrum
LC-MS/MSNot AvailableNot AvailablePositive40VView Spectrum
LC-MS/MSNot AvailableNot AvailablePositive30VView Spectrum
LC-MS/MSNot AvailableNot AvailablePositive10VView Spectrum
LC-MS/MSNot AvailableNot AvailablePositive20VView Spectrum
LC-MS/MSNot AvailableNot AvailablePositive10VView Spectrum
LC-MS/MSNot AvailableNot AvailablePositive50VView Spectrum
LC-MS/MSNot AvailableNot AvailablePositive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive40VView Spectrum

Food Sources

NameGroup
BananaFruit, Tropical fruits PublicationsShow
Cassia cinnamonHerbs and SpicesShow
CinnamonHerbs and Spices PublicationsShow
ClovesHerbs and Spices PublicationsShow
CorianderHerbs and SpicesShow
NutmegHerbs and SpicesShow
Sweet basilHerbs and Spices PublicationsShow
Sweet marjoramHerbs 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

Back