5-(3,5-dihydroxyphenyl)pentanoic acid
Showing entry for 5-(3,5-dihydroxyphenyl)pentanoic acid
Identification
- PhytoHub ID
- PHUB001380
- Name
- 5-(3,5-dihydroxyphenyl)pentanoic acid
- Systematic Name
- Not Available
- Synonyms
- 3,5-DHPPTA
- 5-(3',5'-dihydroxyphenyl)pentanoic acid
- 5-(3',5'-dihydroxyphenyl)valeric acid
- CAS Number
- 74356-41-5
- Average Mass
- 224.256
- Monoisotopic Mass
- 224.104858995
- Chemical Formula
- C12H16O4
- IUPAC Name
- 6-(3,5-dihydroxyphenyl)hexanoic acid
- InChI Key
- HWTXVJSKWWSVDJ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C12H16O4/c13-10-6-9(7-11(14)8-10)4-2-1-3-5-12(15)16/h6-8,13-14H,1-5H2,(H,15,16)
- SMILES
OC(=O)CCCCCC1=CC(O)=CC(O)=C1
- Structure
Structure for 5-(3,5-dihydroxyphenyl)pentanoic acid
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 6
- Polar Surface Area
- 77.75999999999999
- Refractivity
- 59.7314
- Polarizability
- 24.12504140291094
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -5.665057929352898
- pKa (strongest acidic)
- 3.9930505466693
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 14080911
Taxonomy as Metabolite
- Family
- Miscellaneous phytochemical metabolites
- Class
- Alkylresorcinol metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Alkenylresorcinol C19:0 | Polyphenols | Alkylresorcinols | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenols
- Super-class
- Benzenoids
- Sub-class
- Benzenediols
- Direct Parent Name
- Resorcinols
- 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", "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", "Resorcinol"]
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