metabolite

Showing entry for Tolyl-alpha-hydroxylpropionic acid (alpha-)

Identification

PhytoHub ID
PHUB000984
Name
Tolyl-alpha-hydroxylpropionic acid (alpha-)
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-hydroxy-2-(4-methylphenyl)propanoic acid
InChI Key
LXGWCXBGZLLXHZ-UHFFFAOYNA-N
InChI Identifier
InChI=1/C10H12O3/c1-7-3-5-8(6-4-7)10(2,13)9(11)12/h3-6,13H,1-2H3,(H,11,12)
SMILES
CC1=CC=C(C=C1)C(C)(O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.01e+00 g/l
LogS (ALOGPS)
-1.35
LogP (ALOGPS)
1.26
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
57.53
Refractivity
48.4583
Polarizability
18.683524311623493
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.140831285645276
pKa (strongest acidic)
3.9484193352191217
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
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Cymene-pTerpenoidsMonoterpenoidsNot 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
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 Tolyl-alpha-hydroxylpropionic acid (alpha-)rabbiturineunknownNot AvailableNot AvailableNot AvailableC10H12O3180.078644246 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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