4-Hydroxyphenylpropionic acid
Showing entry for 4-Hydroxyphenylpropionic acid
Identification
- PhytoHub ID
- PHUB001177
- Name
- 4-Hydroxyphenylpropionic acid
- Systematic Name
- Not Available
- Synonyms
- 3-(4-Hydroxyphenyl)propanoic acid
- 3-(4-Hydroxyphenyl)propionic acid
- Desaminotyrosine
- Hydroxyphenylpropionate
- Phloretic acid
- CAS Number
- 501-97-3
- Average Mass
- 166.1739
- Monoisotopic Mass
- 166.062994186
- 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
External Links
- HMDB
- HMDB02199
Precursor Taxonomy
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Caffeic acid | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | Show Precursor |
Spectra
No spectra information available
Food Sources
Metabolism
| Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
|---|---|---|---|---|---|---|---|---|
| Caffeic acid | 4-Hydroxyphenylpropionic acid | rat | plasma, urine | C9H10O3 | 166.062994186 | Publications |