ChemFOnt: Showing chemical card for 3,4-Dihydroxyphenylvaleric acid (CFc000010479)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:57:56 UTC

Chemfont ID

CFc000010479

Molecule Identification

Common Name

3,4-Dihydroxyphenylvaleric acid

Definition

3,4-Dihydroxyphenylvaleric acid is a common gut metabolite of Polyphenols (Isoflavones).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4-Dihydroxyphenylvalerate	Generator
5-(3',4'-Dihydroxyphenyl)-valeric acid	HMDB
5-(3,4-Dihydroxyphenyl) valerate	HMDB

Chemical Formula

C₁₁H₁₄O₄

Average Molecular Weight

210.2265

Monoisotopic Molecular Weight

210.089208936

IUPAC Name

5-(3,4-dihydroxyphenyl)pentanoic acid

Traditional Name

5-(3,4-dihydroxyphenyl)pentanoic acid

CAS Registry Number

None

SMILES

OC(=O)CCCCC1=CC(O)=C(O)C=C1

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)

InChI Key

KTDWBJGUMIZRHU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Organic compounds

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Medium-chain fatty acid
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Hydroxy fatty acid
Monocyclic benzene moiety
Fatty acyl
Fatty acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Biological location

Cellular substructure

Membrane (HMDB: HMDB0029233)
Cell membrane (HMDB: HMDB0029233)

Endogenous (HMDB: HMDB0029233)

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0029233)

Tea products (HMDB: HMDB0029233)

Nuts (HMDB: HMDB0029233)

Alcoholic beverage

Red wine (HMDB: HMDB0029233)

Berries (HMDB: HMDB0029233)

Apple (HMDB: HMDB0029233)

Not Available

Biological role

Nutrient (HMDB: HMDB0029233)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.68 g/L	ALOGPS
logP	1.87	ALOGPS
logP	2.34	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	4.05	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	55.13 m³·mol⁻¹	ChemAxon
Polarizability	22.01 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

PDB ID

Not Available

ChEBI ID

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available