4-Hydroxyphenylpropionic acid
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
- 3-(4-hydroxyphenyl)propanoic 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
Structure for 4-Hydroxyphenylpropionic acid
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 Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Caffeic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
| Orange flavanones | Polyphenols | Flavonoids | Flavanones | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenylpropanoic acids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Not Available
- Direct Parent Name
- Phenylpropanoic acids
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides"]
- External Descriptor Annotations
- ["hydroxy monocarboxylic acid"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "3-phenylpropanoic-acid", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol"]
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 Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Caffeic acid | 4-Hydroxyphenylpropionic acid | rat | plasma, urine | Not Available | Not Available | Not Available | Not Available | C9H10O3 | 166.062994182 | Publications | |||
| Orange flavanones | 4-Hydroxyphenylpropionic acid | human | plasma | gut microbiota metabolite | 5h-8h | 20-50 nmol/L | Not Available | C9H10O3 | 166.062994182 | Detailed Intervention Studies | Publications |
Inter-Individual Variations Metabolism
No data on inter-individual variations available