ChemFOnt: Showing chemical card for 3-methyl-4-(sulfooxy)butanoic acid (CFc000111213)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:30:49 UTC

Chemfont ID

CFc000111213

Molecule Identification

Common Name

3-methyl-4-(sulfooxy)butanoic acid

Definition

3-methyl-4-(sulfooxy)butanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 4-hydroxy-3-methylbutanoic acid. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-primary-alcohol reaction. This sulfation-of-primary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Methyl-4-(sulfooxy)butanoate	Generator
3-Methyl-4-(sulphooxy)butanoate	Generator
3-Methyl-4-(sulphooxy)butanoic acid	Generator

Chemical Formula

C₅H₁₀O₆S

Average Molecular Weight

198.19

Monoisotopic Molecular Weight

198.019809216

IUPAC Name

3-methyl-4-(sulfooxy)butanoic acid

Traditional Name

3-methyl-4-(sulfooxy)butanoic acid

CAS Registry Number

Not Available

SMILES

CC(COS(O)(=O)=O)CC(O)=O

InChI Identifier

InChI=1S/C5H10O6S/c1-4(2-5(6)7)3-11-12(8,9)10/h4H,2-3H2,1H3,(H,6,7)(H,8,9,10)

InChI Key

NHYDXJYGPQRSOB-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
Branched fatty acid
Methyl-branched fatty acid
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0130804)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	21.2 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-0.095	ChemAxon
logS	-0.97	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	38.26 m³·mol⁻¹	ChemAxon
Polarizability	17.31 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0130804

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-methyl-4-(sulfooxy)butanoic acid (CFc000111213)

MOL for CFc000111213 (3-methyl-4-(sulfooxy)butanoic acid)

3D MOL for CFc000111213 (3-methyl-4-(sulfooxy)butanoic acid)

3D SDF for CFc000111213 (3-methyl-4-(sulfooxy)butanoic acid)

3D-SDF for CFc000111213 (3-methyl-4-(sulfooxy)butanoic acid)

PDB for CFc000111213 (3-methyl-4-(sulfooxy)butanoic acid)

3D PDB for CFc000111213 (3-methyl-4-(sulfooxy)butanoic acid)

SMILES for CFc000111213 (3-methyl-4-(sulfooxy)butanoic acid)

INCHI for CFc000111213 (3-methyl-4-(sulfooxy)butanoic acid)

Structure for CFc000111213 (3-methyl-4-(sulfooxy)butanoic acid)

3D Structure for CFc000111213 (3-methyl-4-(sulfooxy)butanoic acid)