ChemFOnt: Showing chemical card for 3,5-Dihydroxyphenylvaleric acid (CFc000220703)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:39:59 UTC

Chemfont ID

CFc000220703

Molecule Identification

Common Name

3,5-Dihydroxyphenylvaleric acid

Definition

3,5-Dihydroxyphenylvaleric acid, also known as 5-(3,5-dihydroxyphenyl)pentanoate, belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. Based on a literature review very few articles have been published on 3,5-Dihydroxyphenylvaleric acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₁₁H₁₄O₄

Average Molecular Weight

210.229

Monoisotopic Molecular Weight

210.089208931

IUPAC Name

5-(3,5-dihydroxyphenyl)pentanoic acid

Traditional Name

5-(3,5-dihydroxyphenyl)pentanoic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C11H14O4/c12-9-5-8(6-10(13)7-9)3-1-2-4-11(14)15/h5-7,12-13H,1-4H2,(H,14,15)

InChI Key

QHXNJIMVPAFCPR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Resorcinol
Medium-chain fatty acid
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 oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
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: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240450)

Food

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0240450)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.73 g/L	ALOGPS
logP	1.78	ALOGPS
logP	2.34	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	4.12	ChemAxon
pKa (Strongest Basic)	-5.7	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

HMDB0240450

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093625

KNApSAcK ID

Not Available

Chemspider ID

11531252

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14080911

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,5-Dihydroxyphenylvaleric acid (CFc000220703)

MOL for CFc000220703 (3,5-Dihydroxyphenylvaleric acid)

3D MOL for CFc000220703 (3,5-Dihydroxyphenylvaleric acid)

3D SDF for CFc000220703 (3,5-Dihydroxyphenylvaleric acid)

3D-SDF for CFc000220703 (3,5-Dihydroxyphenylvaleric acid)

PDB for CFc000220703 (3,5-Dihydroxyphenylvaleric acid)

3D PDB for CFc000220703 (3,5-Dihydroxyphenylvaleric acid)

SMILES for CFc000220703 (3,5-Dihydroxyphenylvaleric acid)

INCHI for CFc000220703 (3,5-Dihydroxyphenylvaleric acid)

Structure for CFc000220703 (3,5-Dihydroxyphenylvaleric acid)

3D Structure for CFc000220703 (3,5-Dihydroxyphenylvaleric acid)