ChemFOnt: Showing chemical card for (2E)-3-methyl-4-(sulfooxy)pent-2-enedioic acid (CFc000140250)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:16:13 UTC

Chemfont ID

CFc000140250

Molecule Identification

Common Name

(2E)-3-methyl-4-(sulfooxy)pent-2-enedioic acid

Definition

(2E)-3-methyl-4-(sulfooxy)pent-2-enedioic 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 (2E)-3-methyl-4-(sulfooxy)pent-2-enedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E)-3-Methyl-4-(sulfooxy)pent-2-enedioate	Generator
(2E)-3-Methyl-4-(sulphooxy)pent-2-enedioate	Generator
(2E)-3-Methyl-4-(sulphooxy)pent-2-enedioic acid	Generator

Chemical Formula

C₆H₈O₈S

Average Molecular Weight

240.18

Monoisotopic Molecular Weight

239.993988392

IUPAC Name

(2E)-3-methyl-4-(sulfooxy)pent-2-enedioic acid

Traditional Name

(2E)-3-methyl-4-(sulfooxy)pent-2-enedioic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C(O)=O)=C(\C)C(OS(O)(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C6H8O8S/c1-3(2-4(7)8)5(6(9)10)14-15(11,12)13/h2,5H,1H3,(H,7,8)(H,9,10)(H,11,12,13)/b3-2+

InChI Key

LMQQBTZJGXONAV-NSCUHMNNSA-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
Dicarboxylic acid or derivatives
Sulfuric acid monoester
Sulfate-ester
Unsaturated fatty acid
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Carboxylic acid derivative
Carboxylic acid
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

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.47 g/L	ALOGPS
logP	-0.73	ALOGPS
logP	-0.37	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.2 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	44.84 m³·mol⁻¹	ChemAxon
Polarizability	19.27 Å³	ChemAxon
Number of Rings	0	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

HMDB0159842

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 (2E)-3-methyl-4-(sulfooxy)pent-2-enedioic acid (CFc000140250)

MOL for CFc000140250 ((2E)-3-methyl-4-(sulfooxy)pent-2-enedioic acid)

3D MOL for CFc000140250 ((2E)-3-methyl-4-(sulfooxy)pent-2-enedioic acid)

3D SDF for CFc000140250 ((2E)-3-methyl-4-(sulfooxy)pent-2-enedioic acid)

3D-SDF for CFc000140250 ((2E)-3-methyl-4-(sulfooxy)pent-2-enedioic acid)

PDB for CFc000140250 ((2E)-3-methyl-4-(sulfooxy)pent-2-enedioic acid)

3D PDB for CFc000140250 ((2E)-3-methyl-4-(sulfooxy)pent-2-enedioic acid)

SMILES for CFc000140250 ((2E)-3-methyl-4-(sulfooxy)pent-2-enedioic acid)

INCHI for CFc000140250 ((2E)-3-methyl-4-(sulfooxy)pent-2-enedioic acid)

Structure for CFc000140250 ((2E)-3-methyl-4-(sulfooxy)pent-2-enedioic acid)

3D Structure for CFc000140250 ((2E)-3-methyl-4-(sulfooxy)pent-2-enedioic acid)