metabolite

Showing entry for 3-(Phenyl)hydracrylic acid

Identification

PhytoHub ID
PHUB001593
Name
3-(Phenyl)hydracrylic acid
Systematic Name
3-hydroxy-3-(phenyl)propanoic acid
Synonyms
  • 3-(phenyl)-3-hydroxypropanoic acid
  • 3-Hydroxy-3-(phenyl)propanoic acid
CAS Number
3480-87-3
Average Mass
166.176
Monoisotopic Mass
166.062994182
Chemical Formula
C9H10O3
IUPAC Name
3-hydroxy-3-phenylpropanoic acid
InChI Key
AYOLELPCNDVZKZ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
SMILES
OC(CC(O)=O)C1=CC=CC=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.11e+01 g/l
LogS (ALOGPS)
-1.18
LogP (ALOGPS)
0.75
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
3
Polar Surface Area
57.53
Refractivity
43.328100000000006
Polarizability
16.398293247835216
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.1404587460080378
pKa (strongest acidic)
4.370497714392567
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
(Poly)phenol metabolites
Class
Phenolic acid metabolites
Sub-class
Phenylpropanoic acids

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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