metabolite

Showing entry for 2-(-3-Hydroxy-4-methylphenyl)propan-2-ol

Identification

PhytoHub ID
PHUB001788
Name
2-(-3-Hydroxy-4-methylphenyl)propan-2-ol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
166.22
Monoisotopic Mass
166.099379691
Chemical Formula
C10H14O2
IUPAC Name
5-(2-hydroxypropan-2-yl)-2-methylphenol
InChI Key
YZZAPGQHAYCEDP-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H14O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4-6,11-12H,1-3H3
SMILES
CC1=CC=C(C=C1O)C(C)(C)O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.69e+00 g/l
LogS (ALOGPS)
-1.33
LogP (ALOGPS)
1.95
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
40.46
Refractivity
48.953
Polarizability
18.633508051659653
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9794597950466466
pKa (strongest acidic)
9.708431195174487
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
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Phenylpropanes
Direct Parent Name
Phenylpropanes
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Aromatic alcohols", "Hydrocarbon derivatives", "Ortho cresols", "Tertiary alcohols", "Toluenes"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alcohol", "Aromatic alcohol", "Aromatic homomonocyclic compound", "Hydrocarbon derivative", "O-cresol", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenylpropane", "Tertiary alcohol", "Toluene"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-0900000000-c77a56e0b88d0a9d1d282019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aos-0900000000-074844b5160ebfaba91d2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-008a-5900000000-e71ab807b2a864f09e352019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-312d3b637f861b502fbb2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-0900000000-26545fb5fce986cf5e7d2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2900000000-444c69cea99a9c219e622019-02-23View 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-(-3-Hydroxy-4-methylphenyl)propan-2-olNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H14O2166.099379691

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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