ChemFOnt: Showing chemical card for 5-(3,5-dihydroxyphenyl)-4-hydroxypentanoic acid (CFc000121956)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:46:54 UTC

Chemfont ID

CFc000121956

Molecule Identification

Common Name

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

Definition

5-(3,5-dihydroxyphenyl)-4-hydroxypentanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 5-[(3,5-dihydroxyphenyl)methyl]oxolan-2-one. It is generated by Lactonase enzyme via a lactone-hydrolysis-pattern1 reaction. This lactone-hydrolysis-pattern1 occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-(3,5-Dihydroxyphenyl)-4-hydroxyvalerate	Generator
5-(3,5-Dihydroxyphenyl)-4-hydroxypentanoate	Generator

Chemical Formula

C₁₁H₁₄O₅

Average Molecular Weight

226.228

Monoisotopic Molecular Weight

226.084123551

IUPAC Name

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

Traditional Name

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

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C11H14O5/c12-8(1-2-11(15)16)3-7-4-9(13)6-10(14)5-7/h4-6,8,12-14H,1-3H2,(H,15,16)

InChI Key

QKRQBODPNMXFLS-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
Resorcinol
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
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0141547)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.05 g/L	ALOGPS
logP	0.72	ALOGPS
logP	0.95	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.97	ChemAxon
pKa (Strongest Basic)	-2.8	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	22.74 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

HMDB0141547

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093301

KNApSAcK ID

Not Available

Chemspider ID

74854183

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52920333

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-(3,5-dihydroxyphenyl)-4-hydroxypentanoic acid (CFc000121956)

MOL for CFc000121956 (5-(3,5-dihydroxyphenyl)-4-hydroxypentanoic acid)

3D MOL for CFc000121956 (5-(3,5-dihydroxyphenyl)-4-hydroxypentanoic acid)

3D SDF for CFc000121956 (5-(3,5-dihydroxyphenyl)-4-hydroxypentanoic acid)

3D-SDF for CFc000121956 (5-(3,5-dihydroxyphenyl)-4-hydroxypentanoic acid)

PDB for CFc000121956 (5-(3,5-dihydroxyphenyl)-4-hydroxypentanoic acid)

3D PDB for CFc000121956 (5-(3,5-dihydroxyphenyl)-4-hydroxypentanoic acid)

SMILES for CFc000121956 (5-(3,5-dihydroxyphenyl)-4-hydroxypentanoic acid)

INCHI for CFc000121956 (5-(3,5-dihydroxyphenyl)-4-hydroxypentanoic acid)

Structure for CFc000121956 (5-(3,5-dihydroxyphenyl)-4-hydroxypentanoic acid)

3D Structure for CFc000121956 (5-(3,5-dihydroxyphenyl)-4-hydroxypentanoic acid)