metabolite

Showing entry for Tolylpropionic acid (alpha-,p-)

Identification

PhytoHub ID
PHUB000982
Name
Tolylpropionic acid (alpha-,p-)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
164.204
Monoisotopic Mass
164.083729626
Chemical Formula
C10H12O2
IUPAC Name
2-(4-methylphenyl)propanoic acid
InChI Key
XLPDVYGDNRIQFV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O2/c1-7-3-5-9(6-4-7)8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)
SMILES
CC(C(O)=O)C1=CC=C(C)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.50e-01 g/l
LogS (ALOGPS)
-2.29
LogP (ALOGPS)
2.46
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
37.3
Refractivity
46.981300000000005
Polarizability
17.921832705931852
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.71010622275275
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
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

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

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 Tolylpropionic acid (alpha-,p-)rabbiturineunknownNot AvailableNot AvailableNot AvailableC10H12O2164.083729626 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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