3-(3'-Hydroxyphenyl)propionic acid
Showing entry for 3-(3'-Hydroxyphenyl)propionic acid
Identification
- PhytoHub ID
- PHUB001047
- Name
- 3-(3'-Hydroxyphenyl)propionic acid
- Systematic Name
- 3-(3'-Hydroxyphenyl)propanoic acid
- Synonyms
- 3-(3-Hydroxyphenyl)propanoic acid
- 3-(3-hydroxyphenyl)propionic acid
- 3-hydroxy-dihydrocinnamic acid
- 3-hydroxyphenylpropionic acid
- 3'-Hydroxy-dihydrocinnamic acid
- m-Hydroxy-dihydrocinnamic acid
- CAS Number
- 621-54-5
- Average Mass
- 166.176
- Monoisotopic Mass
- 166.062994182
- Chemical Formula
- C9H10O3
- IUPAC Name
- 3-(3-hydroxyphenyl)propanoic acid
- InChI Key
- QVWAEZJXDYOKEH-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)
- SMILES
OC(=O)CCC1=CC(O)=CC=C1
- Structure
Structure for 3-(3'-Hydroxyphenyl)propionic acid
Calculated Properties
- Solubility (ALOGPS)
- 2.80e+00 g/l
- LogS (ALOGPS)
- -1.77
- LogP (ALOGPS)
- 1.14
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 3
- Polar Surface Area
- 57.53
- Refractivity
- 43.9475
- Polarizability
- 16.91543079087822
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -5.964060407587342
- pKa (strongest acidic)
- 4.214566239011227
- 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
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| (-)-Epicatechin | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Procyanidin dimer A2 | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Procyanidin dimer B2 | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Hesperetin | Polyphenols | Flavonoids | Flavanones | Show Food Phytochemical |
| Caffeic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
| Caftaric acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
| 5-O-Caffeoylquinic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
| Dihydrocaffeic acid | Polyphenols | Phenolic acids | Phenolic acids subclass not specified | Show Food Phytochemical |
| Ferulic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
| Rosmarinic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
| Orange flavanones | Polyphenols | Flavonoids | Flavanones | Show Food Phytochemical |
| Cocoa Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Coffee Chlorogenic acids | Polyphenols | Phenolic acids | Hydroxycinnamic acids | 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", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides"]
- External Descriptor Annotations
- ["monocarboxylic acid"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-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 Phytohub
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