ChemFOnt: Showing chemical card for 4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)pentanoic acid (CFc000108157)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:26:21 UTC

Chemfont ID

CFc000108157

Molecule Identification

Common Name

4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)pentanoic acid

Definition

4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)pentanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 5-[(4-hydroxy-3-methoxyphenyl)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-hydroxy-3-methoxyphenyl)pentanoate	Generator

Chemical Formula

C₁₂H₁₆O₅

Average Molecular Weight

240.255

Monoisotopic Molecular Weight

240.099773615

IUPAC Name

4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)pentanoic acid

Traditional Name

4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)pentanoic acid

CAS Registry Number

None

SMILES

COC1=C(O)C=CC(CC(O)CCC(O)=O)=C1

InChI Identifier

InChI=1S/C12H16O5/c1-17-11-7-8(2-4-10(11)14)6-9(13)3-5-12(15)16/h2,4,7,9,13-14H,3,5-6H2,1H3,(H,15,16)

InChI Key

QEGYEIXJXIALOP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Medium-chain hydroxy acid
Phenoxy compound
Anisole
Methoxybenzene
Medium-chain fatty acid
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Hydroxy fatty acid
Monocyclic benzene moiety
Fatty acyl
Fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0127748)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.83 g/L	ALOGPS
logP	0.76	ALOGPS
logP	1.1	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.79	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	61.28 m³·mol⁻¹	ChemAxon
Polarizability	24.68 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

HMDB0127748

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB086609

KNApSAcK ID

Not Available

Chemspider ID

74851999

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131834077

PDB ID

Not Available

ChEBI ID

190890

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)pentanoic acid (CFc000108157)

MOL for CFc000108157 (4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)pentanoic acid)

3D MOL for CFc000108157 (4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)pentanoic acid)

3D SDF for CFc000108157 (4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)pentanoic acid)

3D-SDF for CFc000108157 (4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)pentanoic acid)

PDB for CFc000108157 (4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)pentanoic acid)

3D PDB for CFc000108157 (4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)pentanoic acid)

SMILES for CFc000108157 (4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)pentanoic acid)

INCHI for CFc000108157 (4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)pentanoic acid)

Structure for CFc000108157 (4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)pentanoic acid)

3D Structure for CFc000108157 (4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)pentanoic acid)