ChemFOnt: Showing chemical card for 3,4-dihydroxy-2-(sulfooxy)butanoic acid (CFc000141043)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:17:19 UTC

Chemfont ID

CFc000141043

Molecule Identification

Common Name

3,4-dihydroxy-2-(sulfooxy)butanoic acid

Definition

3,4-dihydroxy-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 3,4-dihydroxy-2-(sulfooxy)butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4-Dihydroxy-2-(sulfooxy)butanoate	Generator
3,4-Dihydroxy-2-(sulphooxy)butanoate	Generator
3,4-Dihydroxy-2-(sulphooxy)butanoic acid	Generator

Chemical Formula

C₄H₈O₈S

Average Molecular Weight

216.16

Monoisotopic Molecular Weight

215.993988392

IUPAC Name

3,4-dihydroxy-2-(sulfooxy)butanoic acid

Traditional Name

3,4-dihydroxy-2-(sulfooxy)butanoic acid

CAS Registry Number

Not Available

SMILES

OCC(O)C(OS(O)(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C4H8O8S/c5-1-2(6)3(4(7)8)12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H,9,10,11)

InChI Key

CIMZTWMRPANWNQ-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
Short-chain hydroxy acid
Hydroxy fatty acid
Hydroxy acid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Monosaccharide
Organic sulfuric acid or derivatives
1,2-diol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Primary alcohol
Organooxygen compound
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	28.9 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-4.1	ChemAxon
logS	-0.87	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-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	5	ChemAxon
Refractivity	36.34 m³·mol⁻¹	ChemAxon
Polarizability	16.71 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

HMDB0160635

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 3,4-dihydroxy-2-(sulfooxy)butanoic acid (CFc000141043)

MOL for CFc000141043 (3,4-dihydroxy-2-(sulfooxy)butanoic acid)

3D MOL for CFc000141043 (3,4-dihydroxy-2-(sulfooxy)butanoic acid)

3D SDF for CFc000141043 (3,4-dihydroxy-2-(sulfooxy)butanoic acid)

3D-SDF for CFc000141043 (3,4-dihydroxy-2-(sulfooxy)butanoic acid)

PDB for CFc000141043 (3,4-dihydroxy-2-(sulfooxy)butanoic acid)

3D PDB for CFc000141043 (3,4-dihydroxy-2-(sulfooxy)butanoic acid)

SMILES for CFc000141043 (3,4-dihydroxy-2-(sulfooxy)butanoic acid)

INCHI for CFc000141043 (3,4-dihydroxy-2-(sulfooxy)butanoic acid)

Structure for CFc000141043 (3,4-dihydroxy-2-(sulfooxy)butanoic acid)

3D Structure for CFc000141043 (3,4-dihydroxy-2-(sulfooxy)butanoic acid)