ChemFOnt: Showing chemical card for (2Z)-2-[(sulfooxy)methyl]but-2-enoic acid (CFc000109526)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:28:21 UTC

Chemfont ID

CFc000109526

Molecule Identification

Common Name

(2Z)-2-[(sulfooxy)methyl]but-2-enoic acid

Definition

(2z)-2-[(sulfooxy)methyl]but-2-enoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of (2z)-2-(hydroxymethyl)but-2-enoic 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
(2Z)-2-[(Sulfooxy)methyl]but-2-enoate	Generator
(2Z)-2-[(Sulphooxy)methyl]but-2-enoate	Generator
(2Z)-2-[(Sulphooxy)methyl]but-2-enoic acid	Generator

Chemical Formula

C₅H₈O₆S

Average Molecular Weight

196.17

Monoisotopic Molecular Weight

196.004159152

IUPAC Name

(2Z)-2-[(sulfooxy)methyl]but-2-enoic acid

Traditional Name

(2Z)-2-[(sulfooxy)methyl]but-2-enoic acid

CAS Registry Number

None

SMILES

[H]\C(C)=C(/COS(O)(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C5H8O6S/c1-2-4(5(6)7)3-11-12(8,9)10/h2H,3H2,1H3,(H,6,7)(H,8,9,10)/b4-2-

InChI Key

PVFFZPJSBGRRSS-RQOWECAXSA-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
Sulfuric acid monoester
Sulfate-ester
Unsaturated fatty acid
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Monocarboxylic 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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0129117)
Cell membrane (HMDB: HMDB0129117)

Organelle

Adiposome (HMDB: HMDB0129117)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0129117)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0129117)

Source

Endogenous

Endogenous (HMDB: HMDB0129117)

Animal

Animal (HMDB: HMDB0129117)

Exogenous

Food

Food (HMDB: HMDB0129117)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0129117)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0129117)

Lipid metabolism pathway (HMDB: HMDB0129117)

Biochemical process

Lipid transport (HMDB: HMDB0129117)

Role

Biological role

Energy source (HMDB: HMDB0129117)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	7.97 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	0.089	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	-2	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	4	ChemAxon
Refractivity	39.09 m³·mol⁻¹	ChemAxon
Polarizability	16.64 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

HMDB0129117

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB087968

KNApSAcK ID

Not Available

Chemspider ID

74852456

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131835400

PDB ID

Not Available

ChEBI ID

168815

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2Z)-2-[(sulfooxy)methyl]but-2-enoic acid (CFc000109526)

MOL for CFc000109526 ((2Z)-2-[(sulfooxy)methyl]but-2-enoic acid)

3D MOL for CFc000109526 ((2Z)-2-[(sulfooxy)methyl]but-2-enoic acid)

3D SDF for CFc000109526 ((2Z)-2-[(sulfooxy)methyl]but-2-enoic acid)

3D-SDF for CFc000109526 ((2Z)-2-[(sulfooxy)methyl]but-2-enoic acid)

PDB for CFc000109526 ((2Z)-2-[(sulfooxy)methyl]but-2-enoic acid)

3D PDB for CFc000109526 ((2Z)-2-[(sulfooxy)methyl]but-2-enoic acid)

SMILES for CFc000109526 ((2Z)-2-[(sulfooxy)methyl]but-2-enoic acid)

INCHI for CFc000109526 ((2Z)-2-[(sulfooxy)methyl]but-2-enoic acid)

Structure for CFc000109526 ((2Z)-2-[(sulfooxy)methyl]but-2-enoic acid)

3D Structure for CFc000109526 ((2Z)-2-[(sulfooxy)methyl]but-2-enoic acid)