metabolite

Showing entry for 4-Hydroxyphenylpropionic acid

Identification

PhytoHub ID
PHUB001177
Name
4-Hydroxyphenylpropionic acid
Systematic Name
3-(4'-Hydroxyphenyl)propanoic acid
Synonyms
  • 3-(4-Hydroxyphenyl)propanoic acid
  • 3-(4-Hydroxyphenyl)propionic acid
  • Desaminotyrosine
  • Hydroxyphenylpropionate
  • Phloretic acid
CAS Number
501-97-3
Average Mass
166.176
Monoisotopic Mass
166.062994182
Chemical Formula
C9H10O3
IUPAC Name
hydroxyphenyl propionic acid
InChI Key
NMHMNPHRMNGLLB-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)
SMILES
OC(=O)CCC1=CC=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.71e+00 g/l
LogS (ALOGPS)
-1.79
LogP (ALOGPS)
1.15
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
3
Polar Surface Area
57.53
Refractivity
43.947500000000005
Polarizability
16.972150949657607
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.958297991799354
pKa (strongest acidic)
4.214213970870649
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
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
Caffeic acid(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsShow Precursor
Orange flavanonesPolyphenolsFlavonoidsFlavanonesShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Caffeic acid 4-Hydroxyphenylpropionic acidratplasma, urineNot AvailableNot AvailableNot AvailableC9H10O3166.062994182 Publications
Orange flavanones 4-Hydroxyphenylpropionic acidhumanplasmagut microbiota metabolite5h-8h20-50 nmol/LC9H10O3166.062994182 Detailed Intervention Studies Publications
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