ChemFOnt: Showing chemical card for 4-hydroxy-5-(4-hydroxyphenyl)pentanoic acid (CFc000112677)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:32:58 UTC

Chemfont ID

CFc000112677

Molecule Identification

Common Name

4-hydroxy-5-(4-hydroxyphenyl)pentanoic acid

Definition

4-hydroxy-5-(4-hydroxyphenyl)pentanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 5-[(4-hydroxyphenyl)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
4-Hydroxy-5-(4-hydroxyphenyl)pentanoate	Generator

Chemical Formula

C₁₁H₁₄O₄

Average Molecular Weight

210.229

Monoisotopic Molecular Weight

210.089208931

IUPAC Name

4-hydroxy-5-(4-hydroxyphenyl)pentanoic acid

Traditional Name

4-hydroxy-5-(4-hydroxyphenyl)pentanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C11H14O4/c12-9-3-1-8(2-4-9)7-10(13)5-6-11(14)15/h1-4,10,12-13H,5-7H2,(H,14,15)

InChI Key

JCHZTLFRWGBCDD-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
Medium-chain fatty acid
1-hydroxy-2-unsubstituted benzenoid
Hydroxy fatty acid
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Fatty acid
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: HMDB0132268)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.54 g/L	ALOGPS
logP	1	ALOGPS
logP	1.25	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	4.2	ChemAxon
pKa (Strongest Basic)	-2.7	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	54.82 m³·mol⁻¹	ChemAxon
Polarizability	21.81 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

HMDB0132268

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

110506398

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

137333737

PDB ID

Not Available

ChEBI ID

137493

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-hydroxy-5-(4-hydroxyphenyl)pentanoic acid (CFc000112677)

MOL for CFc000112677 (4-hydroxy-5-(4-hydroxyphenyl)pentanoic acid)

3D MOL for CFc000112677 (4-hydroxy-5-(4-hydroxyphenyl)pentanoic acid)

3D SDF for CFc000112677 (4-hydroxy-5-(4-hydroxyphenyl)pentanoic acid)

3D-SDF for CFc000112677 (4-hydroxy-5-(4-hydroxyphenyl)pentanoic acid)

PDB for CFc000112677 (4-hydroxy-5-(4-hydroxyphenyl)pentanoic acid)

3D PDB for CFc000112677 (4-hydroxy-5-(4-hydroxyphenyl)pentanoic acid)

SMILES for CFc000112677 (4-hydroxy-5-(4-hydroxyphenyl)pentanoic acid)

INCHI for CFc000112677 (4-hydroxy-5-(4-hydroxyphenyl)pentanoic acid)

Structure for CFc000112677 (4-hydroxy-5-(4-hydroxyphenyl)pentanoic acid)

3D Structure for CFc000112677 (4-hydroxy-5-(4-hydroxyphenyl)pentanoic acid)