ChemFOnt: Showing chemical card for 2-benzyl-3-(sulfooxy)butanedioic acid (CFc000122610)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:47:53 UTC

Chemfont ID

CFc000122610

Molecule Identification

Common Name

2-benzyl-3-(sulfooxy)butanedioic acid

Definition

2-benzyl-3-(sulfooxy)butanedioic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-benzyl-3-hydroxybutanedioic acid. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes 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-Benzyl-3-(sulfooxy)butanedioate	Generator
2-Benzyl-3-(sulphooxy)butanedioate	Generator
2-Benzyl-3-(sulphooxy)butanedioic acid	Generator

Chemical Formula

C₁₁H₁₂O₈S

Average Molecular Weight

304.27

Monoisotopic Molecular Weight

304.02528852

IUPAC Name

2-benzyl-3-(sulfooxy)butanedioic acid

Traditional Name

2-benzyl-3-(sulfooxy)butanedioic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(CC1=CC=CC=C1)C(OS(O)(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C11H12O8S/c12-10(13)8(6-7-4-2-1-3-5-7)9(11(14)15)19-20(16,17)18/h1-5,8-9H,6H2,(H,12,13)(H,14,15)(H,16,17,18)

InChI Key

WPJVZVJULDZWMT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Monosaccharide
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Organic sulfuric acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0142201)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.43 g/L	ALOGPS
logP	0.2	ALOGPS
logP	1.06	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-1.8	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	7	ChemAxon
Refractivity	64.14 m³·mol⁻¹	ChemAxon
Polarizability	26.56 Å³	ChemAxon
Number of Rings	1	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

HMDB0142201

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-benzyl-3-(sulfooxy)butanedioic acid (CFc000122610)

MOL for CFc000122610 (2-benzyl-3-(sulfooxy)butanedioic acid)

3D MOL for CFc000122610 (2-benzyl-3-(sulfooxy)butanedioic acid)

3D SDF for CFc000122610 (2-benzyl-3-(sulfooxy)butanedioic acid)

3D-SDF for CFc000122610 (2-benzyl-3-(sulfooxy)butanedioic acid)

PDB for CFc000122610 (2-benzyl-3-(sulfooxy)butanedioic acid)

3D PDB for CFc000122610 (2-benzyl-3-(sulfooxy)butanedioic acid)

SMILES for CFc000122610 (2-benzyl-3-(sulfooxy)butanedioic acid)

INCHI for CFc000122610 (2-benzyl-3-(sulfooxy)butanedioic acid)

Structure for CFc000122610 (2-benzyl-3-(sulfooxy)butanedioic acid)

3D Structure for CFc000122610 (2-benzyl-3-(sulfooxy)butanedioic acid)