ChemFOnt: Showing chemical card for 5-(3,4-dihydroxyphenyl)-4-(sulfooxy)pentanoic acid (CFc000108156)

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

CFc000108156

Molecule Identification

Common Name

5-(3,4-dihydroxyphenyl)-4-(sulfooxy)pentanoic acid

Definition

5-(3,4-dihydroxyphenyl)-4-(sulfooxy)pentanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoic 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-(3,4-Dihydroxyphenyl)-4-(sulfooxy)pentanoate	Generator
5-(3,4-Dihydroxyphenyl)-4-(sulphooxy)pentanoate	Generator
5-(3,4-Dihydroxyphenyl)-4-(sulphooxy)pentanoic acid	Generator
4-sulfoxy-5-(3',4'-dihydroxyphenyl)valeric acid	HMDB
4-sulfoxy-5-(3,4-dihydroxyphenyl)valeric acid	HMDB
5-(3,4-dihydroxyphenyl)-4-sulfooxypentanoic acid	HMDB
5-(3',4'-Dihydroxyphenyl)valeric acid-4-sulfate	HMDB

Chemical Formula

C₁₁H₁₄O₈S

Average Molecular Weight

306.29

Monoisotopic Molecular Weight

306.040938585

IUPAC Name

5-(3,4-dihydroxyphenyl)-4-(sulfooxy)pentanoic acid

Traditional Name

5-(3,4-dihydroxyphenyl)-4-(sulfooxy)pentanoic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C11H14O8S/c12-9-3-1-7(6-10(9)13)5-8(2-4-11(14)15)19-20(16,17)18/h1,3,6,8,12-13H,2,4-5H2,(H,14,15)(H,16,17,18)

InChI Key

NBKHZVHBUVNGQF-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
Catechol
Medium-chain fatty acid
1-hydroxy-2-unsubstituted benzenoid
Hydroxy fatty acid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Monocyclic benzene moiety
Alkyl sulfate
Organic sulfuric acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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: HMDB0127747)
Cell membrane (HMDB: HMDB0127747)

Organelle

Adiposome (HMDB: HMDB0127747)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0127747)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0127747)

Source

Endogenous

Endogenous (HMDB: HMDB0127747)

Animal

Animal (HMDB: HMDB0127747)

Exogenous

Food

Food (HMDB: HMDB0127747)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0127747)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0127747)

Lipid metabolism pathway (HMDB: HMDB0127747)

Biochemical process

Lipid transport (HMDB: HMDB0127747)

Role

Biological role

Energy source (HMDB: HMDB0127747)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.84 g/L	ALOGPS
logP	-0.52	ALOGPS
logP	1.01	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	66.79 m³·mol⁻¹	ChemAxon
Polarizability	27.57 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

HMDB0127747

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB086608

KNApSAcK ID

Not Available

Chemspider ID

74851998

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131834076

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-(3,4-dihydroxyphenyl)-4-(sulfooxy)pentanoic acid (CFc000108156)

MOL for CFc000108156 (5-(3,4-dihydroxyphenyl)-4-(sulfooxy)pentanoic acid)

3D MOL for CFc000108156 (5-(3,4-dihydroxyphenyl)-4-(sulfooxy)pentanoic acid)

3D SDF for CFc000108156 (5-(3,4-dihydroxyphenyl)-4-(sulfooxy)pentanoic acid)

3D-SDF for CFc000108156 (5-(3,4-dihydroxyphenyl)-4-(sulfooxy)pentanoic acid)

PDB for CFc000108156 (5-(3,4-dihydroxyphenyl)-4-(sulfooxy)pentanoic acid)

3D PDB for CFc000108156 (5-(3,4-dihydroxyphenyl)-4-(sulfooxy)pentanoic acid)

SMILES for CFc000108156 (5-(3,4-dihydroxyphenyl)-4-(sulfooxy)pentanoic acid)

INCHI for CFc000108156 (5-(3,4-dihydroxyphenyl)-4-(sulfooxy)pentanoic acid)

Structure for CFc000108156 (5-(3,4-dihydroxyphenyl)-4-(sulfooxy)pentanoic acid)

3D Structure for CFc000108156 (5-(3,4-dihydroxyphenyl)-4-(sulfooxy)pentanoic acid)