metabolite

Showing entry for 2-Hydroxymethyl-5-(1-methylethyl)phenol

Identification

PhytoHub ID
PHUB001790
Name
2-Hydroxymethyl-5-(1-methylethyl)phenol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
166.22
Monoisotopic Mass
166.099379691
Chemical Formula
C10H14O2
IUPAC Name
2-(hydroxymethyl)-5-(propan-2-yl)phenol
InChI Key
XAZMRAYQQJAAJE-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H14O2/c1-7(2)8-3-4-9(6-11)10(12)5-8/h3-5,7,11-12H,6H2,1-2H3
SMILES
CC(C)C1=CC=C(CO)C(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.81e+00 g/l
LogS (ALOGPS)
-1.77
LogP (ALOGPS)
2.07
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
40.46
Refractivity
49.04560000000001
Polarizability
18.812806974393595
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9063435347935584
pKa (strongest acidic)
9.994698562106699
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
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
CarvacrolTerpenoidsMonoterpenoidsNot AvailableShow Food Phytochemical

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", "Aromatic alcohols", "Benzyl alcohols", "Cumenes", "Hydrocarbon derivatives", "Monocyclic monoterpenoids", "Phenylpropanes", "Primary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alcohol", "Aromatic alcohol", "Aromatic homomonocyclic compound", "Aromatic monoterpenoid", "Benzenoid", "Benzyl alcohol", "Cumene", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Monocyclic monoterpenoid", "Organic oxygen compound", "Organooxygen compound", "P-cymene", "Phenol", "Phenylpropane", "Primary alcohol"]

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 2.0 (Dockerfile v0.0.0).Positive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 2.0 (Dockerfile v0.0.0).Positive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 2.0 (Dockerfile v0.0.0).Positive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 2.0 (Dockerfile v0.0.0).Negative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 2.0 (Dockerfile v0.0.0).Negative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 2.0 (Dockerfile v0.0.0).Negative40VView Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
CarvacrolCommon oreganoHerbs and Spices PublicationsShow
CarvacrolCommon thymeHerbs and Spices PublicationsShow
CarvacrolHop marjoramHerbs and Spices PublicationsShow
CarvacrolNigella (Nigella sativa)Herbs and Spices PublicationsShow
CarvacrolSummer savoryHerbs and Spices PublicationsShow
CarvacrolSweet marjoramHerbs and Spices PublicationsShow
CarvacrolThyme (Thymus capitatus )Herbs and Spices PublicationsShow
CarvacrolWinter savoryHerbs and Spices PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Carvacrol 2-Hydroxymethyl-5-(1-methylethyl)phenolNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H14O2166.099379691

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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