metabolite

Showing entry for Cymen-8-ol (p-)

Identification

PhytoHub ID
PHUB000983
Name
Cymen-8-ol (p-)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
150.221
Monoisotopic Mass
150.104465071
Chemical Formula
C10H14O
IUPAC Name
2-(4-methylphenyl)propan-2-ol
InChI Key
XLPDVYGDNRIQFV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H14O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-7,11H,1-3H3
SMILES
CC1=CC=C(C=C1)C(C)(C)O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.22e+00 g/l
LogS (ALOGPS)
-2.09
LogP (ALOGPS)
2.53
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
20.23
Refractivity
46.9721
Polarizability
17.823212956917107
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9602058931878785
pKa (strongest acidic)
14.630987898518795
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoid metabolites
Class
Monoterpenoid metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Cymene-pTerpenoidsMonoterpenoidsNot AvailableShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Phenylpropanes
Direct Parent Name
Phenylpropanes
Alternative Parent Names
["Aromatic alcohols", "Hydrocarbon derivatives", "Tertiary alcohols", "Toluenes"]
External Descriptor Annotations
Not Available
Substituent Names
["Alcohol", "Aromatic alcohol", "Aromatic homomonocyclic compound", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Phenylpropane", "Tertiary alcohol", "Toluene"]

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
GC-MSEI-Binstrument=HITACHI M-80BpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI M-80BpositiveNot 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)O[Si](C)(C)C)C=C1)PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView 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

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
Cymene-pCommon thymeHerbs and Spices PublicationsShow
Cymene-pGrape wineBeverages, Alcoholic PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Cymene-p Cymen-8-ol (p-)rabbiturineunknownNot AvailableNot AvailableNot AvailableC10H14O150.104465071 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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