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 Online Resources

Record IDSourceDescriptionView
JP000908MassBankEI-B Spectrum - -, [M]+*View Spectra
JP004060MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008423MassBankEI-B Spectrum - -, [M]+*View Spectra
JP010793MassBankEI-B Spectrum - -, [M]+*View Spectra
PS105302ReSpectN/A Spectrum - 20, [M+H]+View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-01p9-9700000000-e1a28495617d7b014e5c2012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-014i-9300000000-baeee6cdcafaadeebdec2012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-015c-9100000000-e1efa41eaf818832448a2012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - EI-B (SHIMADZU LKB-9000B) , Positivesplash10-000i-0900000000-333dc57384e65e3b4cfa2012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6L) , Positivesplash10-000i-1900000000-3679938a5ea114a30e482012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-000i-3900000000-f72f603d97f0f7081b8d2012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-QFT 10V, negativesplash10-0002-0900000000-d3ae016121d86e17ddb42020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-QFT 13V, negativesplash10-0002-1900000000-3e340243a54a9e3f0da42020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-QFT 19V, negativesplash10-00dm-8900000000-82e846f2a3546e27414c2020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 6V, negativesplash10-0002-0900000000-844f0c545c66f6c639932020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 10V, negativesplash10-0a4i-0900000000-d30a5d305446b3540d852020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-001i-2900000000-4e6c9c70215576f53b602021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-001i-2900000000-eeb06bc7587fcef0ba862021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-a8236f8b0194b3d088442021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-be4566e335ee9b00c7242021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-fde7d3d2a42203ba2b952021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-92d1da1fba9df31389ed2021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-32e3f430e6dfc819272b2016-09-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-2900000000-19305d290c7303afc3f52016-09-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pw9-7900000000-b0fcecf9ea71d35284082016-09-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-1b21dedfdc78e416ea8f2016-09-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-43b3e1a99ba193849bf42016-09-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0532-3900000000-a152936b0bcf0d3200922016-09-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-9800000000-947167dd66d5b69474162021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9600000000-df6822dada158a51482c2021-09-22View 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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