5-(3'-hydroxyphenyl)valeric acid
Showing entry for 5-(3'-hydroxyphenyl)valeric acid
Identification
- PhytoHub ID
- PHUB001063
- Name
- 5-(3'-hydroxyphenyl)valeric acid
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 194.23
- Monoisotopic Mass
- 194.094294311
- Chemical Formula
- C11H14O3
- IUPAC Name
- 5-(3-hydroxyphenyl)pentanoic acid
- InChI Key
- CMLIEOOXQFWANJ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C11H14O3/c12-10-6-3-5-9(8-10)4-1-2-7-11(13)14/h3,5-6,8,12H,1-2,4,7H2,(H,13,14)
- SMILES
OC(=O)CCCCC1=CC=CC(O)=C1
- Structure
Structure for 5-(3'-hydroxyphenyl)valeric acid
Calculated Properties
- Solubility (ALOGPS)
- 4.50e-01 g/l
- LogS (ALOGPS)
- -2.64
- LogP (ALOGPS)
- 1.97
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 5
- Polar Surface Area
- 57.53
- Refractivity
- 53.1495
- Polarizability
- 21.05764035977122
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -5.47842226254725
- pKa (strongest acidic)
- 4.484398036989744
- 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
- Flavonoid metabolites
- Sub-class
- Phenylvalerolactones and phenylvaleric 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 B2 | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Fatty Acyls
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Fatty acids and conjugates
- Direct Parent Name
- Medium-chain fatty acids
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Hydroxy fatty acids", "Monocarboxylic acids and derivatives", "Organic oxides"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Hydroxy fatty acid", "Medium-chain fatty acid", "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