Identification

PhytoHub ID
PHUB001791
Name
2-(3-Hydroxy-4-methylphenyl)propionic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
180.203
Monoisotopic Mass
180.078644246
Chemical Formula
C10H12O3
IUPAC Name
2-(3-hydroxy-4-methylphenyl)propanoic acid
InChI Key
FLJNIIPLPDDCKB-UHFFFAOYNA-N
InChI Identifier
InChI=1/C10H12O3/c1-6-3-4-8(5-9(6)11)7(2)10(12)13/h3-5,7,11H,1-2H3,(H,12,13)
SMILES
CC(C(O)=O)C1=CC=C(C)C(O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.81e+00 g/l
LogS (ALOGPS)
-2.00
LogP (ALOGPS)
1.69
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
57.53
Refractivity
48.9622
Polarizability
18.829056248821935
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.952663788237331
pKa (strongest acidic)
4.243485206335493
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

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Carvacrol 2-(3-Hydroxy-4-methylphenyl)propionic acidNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H12O3180.078644246

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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