metabolite

Showing entry for 2-(4-hydroxymethyl-2-hydroxyphenyl)propan-1-ol

Identification

PhytoHub ID
PHUB001829
Name
2-(4-hydroxymethyl-2-hydroxyphenyl)propan-1-ol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
182.219
Monoisotopic Mass
182.094294311
Chemical Formula
C10H14O3
IUPAC Name
5-(hydroxymethyl)-2-(1-hydroxypropan-2-yl)phenol
InChI Key
QOHXGIFTUIWUKS-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H14O3/c1-7(5-11)9-3-2-8(6-12)4-10(9)13/h2-4,7,11-13H,5-6H2,1H3
SMILES
CC(CO)C1=CC=C(CO)C=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.37e+00 g/l
LogS (ALOGPS)
-1.62
LogP (ALOGPS)
0.58
Hydrogen Acceptors
3
Hydrogen Donors
3
Rotatable Bond Count
3
Polar Surface Area
60.69
Refractivity
50.89730000000001
Polarizability
19.680850397972755
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.6609304192661005
pKa (strongest acidic)
9.718017994415339
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
ThymolTerpenoidsMonoterpenoidsNot AvailableShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
ThymolCommon oreganoHerbs and Spices PublicationsShow
ThymolCommon thymeHerbs and Spices PublicationsShow
ThymolNigella (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-(4-hydroxymethyl-2-hydroxyphenyl)propan-1-olNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H14O3182.094294311

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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