5-(3',4'-dihydroxyphenyl)valeric acid
Showing entry for 5-(3',4'-dihydroxyphenyl)valeric acid
Identification
- PhytoHub ID
- PHUB001061
- Name
- 5-(3',4'-dihydroxyphenyl)valeric acid
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 210.229
- Monoisotopic Mass
- 210.089208931
- Chemical Formula
- C11H14O4
- IUPAC Name
- 5-(3,4-dihydroxyphenyl)pentanoic acid
- InChI Key
- KTDWBJGUMIZRHU-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C11H14O4/c12-9-6-5-8(7-10(9)13)3-1-2-4-11(14)15/h5-7,12-13H,1-4H2,(H,14,15)
- SMILES
OC(=O)CCCCC1=CC(O)=C(O)C=C1
- Structure
Structure for 5-(3',4'-dihydroxyphenyl)valeric acid
Calculated Properties
- Solubility (ALOGPS)
- 6.79e-01 g/l
- LogS (ALOGPS)
- -2.49
- LogP (ALOGPS)
- 1.87
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 5
- Polar Surface Area
- 77.75999999999999
- Refractivity
- 55.130400000000016
- Polarizability
- 21.99451448407269
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -6.249138264740745
- pKa (strongest acidic)
- 4.05045006519918
- 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
- Flavonoids
- Sub-class
- Flavan-3-ols
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 |
| (+)-Catechin | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenols
- Super-class
- Benzenoids
- Sub-class
- Benzenediols
- Direct Parent Name
- Catechols
- 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", "Medium-chain 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", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Catechol", "Fatty acid", "Fatty acyl", "Hydrocarbon derivative", "Hydroxy fatty acid", "Medium-chain fatty acid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound"]
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| (-)-Epicatechin | 5-(3',4'-dihydroxyphenyl)valeric acid | in vitro (human) | Not Available | gut microbiota metabolite | Not Available | Not Available | Not Available | C11H14O4 | 210.089208931 | Publications | |||
| Procyanidin dimer B2 | 5-(3',4'-dihydroxyphenyl)valeric acid | in vitro (human) | Not Available | gut microbiota metabolite | Not Available | Not Available | Not Available | C11H14O4 | 210.089208931 | Publications | |||
| (+)-Catechin | 5-(3',4'-dihydroxyphenyl)valeric acid | human | Not Available | gut microbiota metabolite | Not Available | Not Available | Not Available | C11H14O4 | 210.089208931 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|