ChemFOnt: Showing chemical card for 5-(3-hydroxy-4-methoxyphenyl)-4-(sulfooxy)pentanoic acid (CFc000108249)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:26:29 UTC

Chemfont ID

CFc000108249

Molecule Identification

Common Name

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

Definition

5-(3-hydroxy-4-methoxyphenyl)-4-(sulfooxy)pentanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 4-hydroxy-5-(3-hydroxy-4-methoxyphenyl)pentanoic acid. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) enzyme via a sulfation-of-secondary-alcohol reaction. This sulfation-of-secondary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-(3-Hydroxy-4-methoxyphenyl)-4-(sulfooxy)pentanoate	Generator
5-(3-Hydroxy-4-methoxyphenyl)-4-(sulphooxy)pentanoate	Generator
5-(3-Hydroxy-4-methoxyphenyl)-4-(sulphooxy)pentanoic acid	Generator

Chemical Formula

C₁₂H₁₆O₈S

Average Molecular Weight

320.31

Monoisotopic Molecular Weight

320.056588649

IUPAC Name

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

Traditional Name

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

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C12H16O8S/c1-19-11-4-2-8(7-10(11)13)6-9(3-5-12(14)15)20-21(16,17)18/h2,4,7,9,13H,3,5-6H2,1H3,(H,14,15)(H,16,17,18)

InChI Key

CQCKUPGFXXWXEX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfated fatty acids. These are fatty acids containing linked to a sulfate group linked to its tail.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Sulfated fatty acids

Alternative Parents

Substituents

Sulfated fatty acid
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Medium-chain fatty acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Hydroxy fatty acid
Phenol
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0127840)
Cell membrane (HMDB: HMDB0127840)

Organelle

Adiposome (HMDB: HMDB0127840)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0127840)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0127840)

Source

Endogenous

Endogenous (HMDB: HMDB0127840)

Animal

Animal (HMDB: HMDB0127840)

Exogenous

Food

Food (HMDB: HMDB0127840)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0127840)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0127840)

Lipid metabolism pathway (HMDB: HMDB0127840)

Biochemical process

Lipid transport (HMDB: HMDB0127840)

Role

Biological role

Energy source (HMDB: HMDB0127840)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.15 g/L	ALOGPS
logP	-0.46	ALOGPS
logP	1.15	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	71.27 m³·mol⁻¹	ChemAxon
Polarizability	29.55 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

HMDB0127840

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB086700

KNApSAcK ID

Not Available

Chemspider ID

74852041

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131834190

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-(3-hydroxy-4-methoxyphenyl)-4-(sulfooxy)pentanoic acid (CFc000108249)

MOL for CFc000108249 (5-(3-hydroxy-4-methoxyphenyl)-4-(sulfooxy)pentanoic acid)

3D MOL for CFc000108249 (5-(3-hydroxy-4-methoxyphenyl)-4-(sulfooxy)pentanoic acid)

3D SDF for CFc000108249 (5-(3-hydroxy-4-methoxyphenyl)-4-(sulfooxy)pentanoic acid)

3D-SDF for CFc000108249 (5-(3-hydroxy-4-methoxyphenyl)-4-(sulfooxy)pentanoic acid)

PDB for CFc000108249 (5-(3-hydroxy-4-methoxyphenyl)-4-(sulfooxy)pentanoic acid)

3D PDB for CFc000108249 (5-(3-hydroxy-4-methoxyphenyl)-4-(sulfooxy)pentanoic acid)

SMILES for CFc000108249 (5-(3-hydroxy-4-methoxyphenyl)-4-(sulfooxy)pentanoic acid)

INCHI for CFc000108249 (5-(3-hydroxy-4-methoxyphenyl)-4-(sulfooxy)pentanoic acid)

Structure for CFc000108249 (5-(3-hydroxy-4-methoxyphenyl)-4-(sulfooxy)pentanoic acid)

3D Structure for CFc000108249 (5-(3-hydroxy-4-methoxyphenyl)-4-(sulfooxy)pentanoic acid)