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
- Flavanols
Taxonomy of its Precursor(s)
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| (-)-Epicatechin | Polyphenols | Flavonoids | Flavanols | Show Precursor |
| Procyanidin dimer B2 | Polyphenols | Flavonoids | Flavanols | Show Precursor |
| (+)-Catechin | Polyphenols | Flavonoids | Flavanols | Show Precursor |
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
No spectra information available
Food Sources
No food source information available
Food Sources of its Precursor(s)
Metabolism
| Precursor | 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 Metabolism
No inter-individual variations available