ChemFOnt: Showing chemical card for 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid (CFc000022540)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:14:54 UTC

Chemfont ID

CFc000022540

Molecule Identification

Common Name

4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid

Definition

4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid is a polyphenol metabolite detected in biological fluids (PMID: 20428313 ).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxy-(3',4'-dihydroxyphenyl)-valerate	Generator
4-Hydroxy-5-(3,4-dihydroxyphenyl)valerate	HMDB
4-hydroxy-5-(3',4'-dihydroxyphenyl)valeric acid	HMDB
4-hydroxy-5-(3,4-dihydroxyphenyl)valeric acid	HMDB

Chemical Formula

C₁₁H₁₄O₅

Average Molecular Weight

226.2259

Monoisotopic Molecular Weight

226.084123558

IUPAC Name

5-(3,4-dihydroxyphenyl)-4-hydroxypentanoic acid

Traditional Name

5-(3,4-dihydroxyphenyl)-4-hydroxypentanoic acid

CAS Registry Number

None

SMILES

OC(CCC(O)=O)CC1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C11H14O5/c12-8(2-4-11(15)16)5-7-1-3-9(13)10(14)6-7/h1,3,6,8,12-14H,2,4-5H2,(H,15,16)

InChI Key

JDBYFCLHVYVXCX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 19754154)

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0041679)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041679)

Source

Endogenous

Endogenous (HMDB: HMDB0041679)

Animal

Animal (HMDB: HMDB0041679)

Exogenous

Food

Food (HMDB: HMDB0041679)

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0041679)

Tea

Tea products (HMDB: HMDB0041679)

Nut

Nuts (HMDB: HMDB0041679)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0041679)

Fruit

Berries (HMDB: HMDB0041679)

Pome

Apple (HMDB: HMDB0041679)

Exogenous (HMDB: HMDB0041679)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041679)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041679)

Lipid metabolism pathway (HMDB: HMDB0041679)

Biochemical process

Lipid transport (HMDB: HMDB0041679)

Role

Biological role

Energy source (HMDB: HMDB0041679)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.75 g/L	ALOGPS
logP	0.78	ALOGPS
logP	0.95	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	3.91	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	56.8 m³·mol⁻¹	ChemAxon
Polarizability	22.72 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

HMDB0041679

DrugBank ID

Not Available

Phenol Explorer Compound ID

981

FooDB ID

FDB029840

KNApSAcK ID

Not Available

Chemspider ID

35015217

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52920332

PDB ID

Not Available

ChEBI ID

137478

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid (CFc000022540)

MOL for CFc000022540 (4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid)

3D MOL for CFc000022540 (4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid)

3D SDF for CFc000022540 (4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid)

3D-SDF for CFc000022540 (4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid)

PDB for CFc000022540 (4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid)

3D PDB for CFc000022540 (4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid)

SMILES for CFc000022540 (4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid)

INCHI for CFc000022540 (4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid)

Structure for CFc000022540 (4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid)

3D Structure for CFc000022540 (4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid)