PhytoHub: Showing entry for 5-(3,5-dihydroxyphenyl)pentanoic acid

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

Similar Structures

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 Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Alkenylresorcinol C19:0	Barley	Cereals and cereal products	Publications	Show
Alkenylresorcinol C19:0	Common wheat	Cereals and cereal products	Publications	Show
Alkenylresorcinol C19:0	Rye	Cereals and cereal products	Publications	Show

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
5-(3,5-dihydroxyphenyl)pentanoic acid	5-(3,5-dihydroxyphenyl)pentanoic sulfate	human	urine	host metabolism	Not Available	Not Available	Not Available	C₁₁H₁₄O₇S	290.046023965	Publications
5-(3,5-dihydroxyphenyl)pentanoic acid	5-(3,5-dihydroxyphenyl)pentanoic glucuronide	human	urine	host metabolism	Not Available	Not Available	Not Available			Publications
Alkenylresorcinol C19:0	5-(3,5-dihydroxyphenyl)pentanoic acid	human	urine	host metabolism	Not Available	Not Available	Not Available	C₁₂H₁₆O₄	224.104858995	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 5-(3,5-dihydroxyphenyl)pentanoic acid