Phloretic acid
precursor
Showing entry for Phloretic acid
Identification
- PhytoHub ID
- PHUB000605
- Name
- Phloretic acid
- Systematic Name
- 3-(4'-hydroxyphenyl)propanoic acid
- Synonyms
- 3-(4-Hydroxyphenyl)propanoic acid
- 3-(4'-Hydroxyphenyl)propionic acid
- 4-Hydroxy-dihydrocinnamic acid
- 4-Hydroxyphenylpropionic acid
- Dihydro-p-coumaric acid
- m-hydroxy-dihydrocinnamic acid
- m-hydroxy-hydrocinnamic acid
- p-Hydroxyphenylpropanoate
- 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 Phloretic 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 Precursor
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Phenylpropanoic acids
Taxonomy as Metabolite
- Metabolite Family
- Not Available
- Metabolite Class
- Not Available
- Metabolite Sub-class
- Not Available
Taxonomy of its Precursor(s)
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Naringenin | Polyphenols | Flavonoids | Flavanones | Show Precursor |
| Naringin | Polyphenols | Flavonoids | Flavanones | Show Precursor |
| Coumaric acid (p-) | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
| Ferulic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
| Quercetin | Polyphenols | Flavonoids | Flavonols | Show Precursor |
| Caffeic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
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
| Record ID | Source | Description | View |
|---|---|---|---|
| JP000540 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP000542 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP006335 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP011626 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| KO001096 | MassBank | LC-ESI-QQ Spectrum - 10 V, unspecified | View Spectra |
| KO001097 | MassBank | LC-ESI-QQ Spectrum - 20 V, unspecified | View Spectra |
| KO001098 | MassBank | LC-ESI-QQ Spectrum - 30 V, unspecified | View Spectra |
| KO001099 | MassBank | LC-ESI-QQ Spectrum - 40 V, unspecified | View Spectra |
| KO001100 | MassBank | LC-ESI-QQ Spectrum - 50 V, unspecified | View Spectra |
| PS115701 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Olive, black | Fruit, Drupes | Publications | Show | |
| Olive, green | Fruit, Drupes | Publications | Show |
Food Sources of its Precursor(s)
Metabolism
| Precursor | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Naringenin | Phloretic acid | in vitro (pig) rat | urine (major) | host-gut microbiota co-metabolite | Not Available | Not Available | Not Available | C9H10O3 | 166.062994182 | Publications | |||
| Naringin | Phloretic acid | human | plasma | host metabolism | Not Available | Not Available | Not Available | C9H10O3 | 166.062994182 | Publications | |||
| Coumaric acid (p-) | Phloretic acid | human | urine | host metabolism | Not Available | Not Available | Not Available | C9H10O3 | 166.062994182 | Publications | |||
| Ferulic acid | Phloretic acid | human | urine | host metabolism | Not Available | Not Available | Not Available | C9H10O3 | 166.062994182 | ||||
| Quercetin | Phloretic acid | human | urine | host metabolism | Not Available | Not Available | Not Available | C9H10O3 | 166.062994182 | Publications | |||
| Caffeic acid | Phloretic acid | human | Not Available | gut microbiota metabolite | Not Available | Not Available | Not Available | C9H10O3 | 166.062994182 | Publications |
Inter-Individual Variations Metabolism
No data on inter-individual variations available