ChemFOnt: Showing chemical card for 4-ethoxy-3-hydroxy-4-oxo-2-(sulfooxy)butanoic acid (CFc000144442)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:22:35 UTC

Chemfont ID

CFc000144442

Molecule Identification

Common Name

4-ethoxy-3-hydroxy-4-oxo-2-(sulfooxy)butanoic acid

Definition

4-ethoxy-3-hydroxy-4-oxo-2-(sulfooxy)butanoic acid 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. Based on a literature review very few articles have been published on 4-ethoxy-3-hydroxy-4-oxo-2-(sulfooxy)butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Ethoxy-3-hydroxy-4-oxo-2-(sulfooxy)butanoate	Generator
4-Ethoxy-3-hydroxy-4-oxo-2-(sulphooxy)butanoate	Generator
4-Ethoxy-3-hydroxy-4-oxo-2-(sulphooxy)butanoic acid	Generator

Chemical Formula

C₆H₁₀O₉S

Average Molecular Weight

258.2

Monoisotopic Molecular Weight

258.004553076

IUPAC Name

4-ethoxy-3-hydroxy-4-oxo-2-(sulfooxy)butanoic acid

Traditional Name

4-ethoxy-3-hydroxy-4-oxo-2-(sulfooxy)butanoic acid

CAS Registry Number

Not Available

SMILES

CCOC(=O)C(O)C(OS(O)(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C6H10O9S/c1-2-14-6(10)3(7)4(5(8)9)15-16(11,12)13/h3-4,7H,2H2,1H3,(H,8,9)(H,11,12,13)

InChI Key

UXCJQXMGIKJGNB-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
Beta-hydroxy acid
Fatty acid ester
Short-chain hydroxy acid
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Hydroxy acid
Monosaccharide
Organic sulfuric acid or derivatives
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	23.5 g/L	ALOGPS
logP	-0.96	ALOGPS
logP	-1.3	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.43 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	45.72 m³·mol⁻¹	ChemAxon
Polarizability	20.96 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

HMDB0164034

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 4-ethoxy-3-hydroxy-4-oxo-2-(sulfooxy)butanoic acid (CFc000144442)

MOL for CFc000144442 (4-ethoxy-3-hydroxy-4-oxo-2-(sulfooxy)butanoic acid)

3D MOL for CFc000144442 (4-ethoxy-3-hydroxy-4-oxo-2-(sulfooxy)butanoic acid)

3D SDF for CFc000144442 (4-ethoxy-3-hydroxy-4-oxo-2-(sulfooxy)butanoic acid)

3D-SDF for CFc000144442 (4-ethoxy-3-hydroxy-4-oxo-2-(sulfooxy)butanoic acid)

PDB for CFc000144442 (4-ethoxy-3-hydroxy-4-oxo-2-(sulfooxy)butanoic acid)

3D PDB for CFc000144442 (4-ethoxy-3-hydroxy-4-oxo-2-(sulfooxy)butanoic acid)

SMILES for CFc000144442 (4-ethoxy-3-hydroxy-4-oxo-2-(sulfooxy)butanoic acid)

INCHI for CFc000144442 (4-ethoxy-3-hydroxy-4-oxo-2-(sulfooxy)butanoic acid)

Structure for CFc000144442 (4-ethoxy-3-hydroxy-4-oxo-2-(sulfooxy)butanoic acid)

3D Structure for CFc000144442 (4-ethoxy-3-hydroxy-4-oxo-2-(sulfooxy)butanoic acid)