ChemFOnt: Showing chemical card for 2-(sulfooxy)propanedioic acid (CFc000117146)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:39:36 UTC

Chemfont ID

CFc000117146

Molecule Identification

Common Name

2-(sulfooxy)propanedioic acid

Definition

2-(sulfooxy)propanedioic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-hydroxypropanedioic acid. It is generated by Sulfotransferase enzyme via a sulfation-of-secondary-alcohol reaction. This sulfation-of-secondary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Sulfooxy)propanedioate	Generator
2-(Sulphooxy)propanedioate	Generator
2-(Sulphooxy)propanedioic acid	Generator

Chemical Formula

C₃H₄O₈S

Average Molecular Weight

200.12

Monoisotopic Molecular Weight

199.962688263

IUPAC Name

2-(sulfooxy)propanedioic acid

Traditional Name

2-(sulfooxy)propanedioic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(OS(O)(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C3H4O8S/c4-2(5)1(3(6)7)11-12(8,9)10/h1H,(H,4,5)(H,6,7)(H,8,9,10)

InChI Key

KFTDMYQSEDECNW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Sulfuric acid esters

Direct Parent

Sulfuric acid monoesters

Alternative Parents

Substituents

Alkyl sulfate
1,3-dicarbonyl compound
Sulfate-ester
Sulfuric acid monoester
Monosaccharide
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0136737)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	8.34 g/L	ALOGPS
logP	-0.9	ALOGPS
logP	-0.99	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	-2.5	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	4	ChemAxon
Refractivity	30.32 m³·mol⁻¹	ChemAxon
Polarizability	14.1 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

HMDB0136737

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 2-(sulfooxy)propanedioic acid (CFc000117146)

MOL for CFc000117146 (2-(sulfooxy)propanedioic acid)

3D MOL for CFc000117146 (2-(sulfooxy)propanedioic acid)

3D SDF for CFc000117146 (2-(sulfooxy)propanedioic acid)

3D-SDF for CFc000117146 (2-(sulfooxy)propanedioic acid)

PDB for CFc000117146 (2-(sulfooxy)propanedioic acid)

3D PDB for CFc000117146 (2-(sulfooxy)propanedioic acid)

SMILES for CFc000117146 (2-(sulfooxy)propanedioic acid)

INCHI for CFc000117146 (2-(sulfooxy)propanedioic acid)

Structure for CFc000117146 (2-(sulfooxy)propanedioic acid)

3D Structure for CFc000117146 (2-(sulfooxy)propanedioic acid)