precursor

Showing entry for Thymol

Identification

PhytoHub ID
PHUB000096
Name
Thymol
Systematic Name
Not Available
Synonyms
  • 3-p-cymenol
  • Timol
CAS Number
Not Available
Average Mass
150.221
Monoisotopic Mass
150.104465071
Chemical Formula
C10H14O
IUPAC Name
5-methyl-2-(propan-2-yl)phenol
InChI Key
MGSRCZKZVOBKFT-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3
SMILES
CC(C)C1=C(O)C=C(C)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.43e-01 g/l
LogS (ALOGPS)
-2.37
LogP (ALOGPS)
3.16
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
20.23
Refractivity
47.270900000000005
Polarizability
17.839609246484677
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.231344648281414
pKa (strongest acidic)
10.592932954134925
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Monoterpenoids
Direct Parent Name
Aromatic monoterpenoids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Cumenes", "Hydrocarbon derivatives", "Meta cresols", "Monocyclic monoterpenoids", "Organooxygen compounds", "Phenylpropanes", "Toluenes"]
External Descriptor Annotations
["Cyclic monoterpenes", "Menthane monoterpenoids", "monoterpenoid", "phenols"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Aromatic monoterpenoid", "Benzenoid", "Cumene", "Hydrocarbon derivative", "M-cresol", "Monocyclic benzene moiety", "Monocyclic monoterpenoid", "Organic oxygen compound", "Organooxygen compound", "P-cymene", "Phenol", "Phenylpropane", "Toluene"]

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
GC-MSEI-Binstrument=SHIMADZU LKB-9000BpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMU-6LpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI M-80BpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=JEOL JMS-D-300positiveNot AvailableView Spectrum
GC-MSGC-EI-TOFinstrument=Leco Pegasus IVpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=SHIMADZU LKB-9000BpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMU-6LpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI M-80BpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=JEOL JMS-D-300positiveNot AvailableView Spectrum
GC-MSGC-EI-TOFinstrument=Leco Pegasus IVpositiveNot 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: CC1=CC=C(C(C)C)C(O[Si](C)(C)C)=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/MSQuattro_QQQdelivery=Flow_Injection analyzer=Triple_QuadPositive10VView Spectrum
LC-MS/MSQuattro_QQQdelivery=Flow_Injection analyzer=Triple_QuadPositive25VView Spectrum
LC-MS/MSQuattro_QQQdelivery=Flow_Injection analyzer=Triple_QuadPositive40VView Spectrum
LC-MS/MSEI-B (SHIMADZU LKB-9000B)Not AvailablePositiveVView Spectrum
LC-MS/MSEI-B (HITACHI RMU-6L)Not AvailablePositiveVView Spectrum
LC-MS/MSEI-B (HITACHI M-80B)Not AvailablePositiveVView Spectrum
LC-MS/MSESI-QFTadduct_type [M-H]- original_collision_energy 35HCD CannabisDB spectra from MoNa 2020 June Thermo Q Exactive HF Vaniya/Fiehn Natural Products Librarynegative10VView Spectrum
LC-MS/MSESI-QFTadduct_type [M-H]- original_collision_energy 45HCD CannabisDB spectra from MoNa 2020 June Thermo Q Exactive HF Vaniya/Fiehn Natural Products Librarynegative13VView Spectrum
LC-MS/MSESI-QFTadduct_type [M-H]- original_collision_energy 65HCD CannabisDB spectra from MoNa 2020 June Thermo Q Exactive HF Vaniya/Fiehn Natural Products Librarynegative19VView Spectrum
LC-MS/MSOrbitrapadduct_type [M-H]- original_collision_energy 23 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrapnegative6VView Spectrum
LC-MS/MSn/aadduct_type [M-H]- original_collision_energy 35 % nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrapnegative10VView Spectrum
LC-MS/MSNot AvailableNot AvailableNegative40VView Spectrum
LC-MS/MSNot AvailableNot AvailableNegative30VView Spectrum
LC-MS/MSNot AvailableNot AvailableNegative10VView Spectrum
LC-MS/MSNot AvailableNot AvailableNegative20VView Spectrum
LC-MS/MSNot AvailableNot AvailableNegative10VView Spectrum
LC-MS/MSNot AvailableNot AvailableNegative20VView 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 4.0Positive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive20VView Spectrum

Food Sources

NameGroup
Common oreganoHerbs and Spices PublicationsShow
Common thymeHerbs and Spices PublicationsShow
Nigella (Nigella sativa)Herbs and Spices PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Thymol 2,5-dihydroxy-p-cymeneNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H14O2166.099379691
Thymol 2-(2-hydroxy-4-methylphenyl)propan-1-olNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H14O2166.099379691
Thymol 5-hydroxymethyl-2-(1-methylethyl)phenolNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H14O2166.099379691
Thymol 3-hydroxy-4-(1-methylethyl)benzoic acidNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H12O3180.078644246
Thymol 2-(4-hydroxymethyl-2-hydroxyphenyl)propan-1-olNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H14O3182.094294311
Thymol 2-(2-hydroxy-4-methylphenyl)propionic acidNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H12O3180.078644246

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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