ChemFOnt: Showing chemical card for 2,3-dihydroxy-2-{[4-(sulfooxy)phenyl]methyl}butanedioic acid (CFc000112514)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:32:44 UTC

Chemfont ID

CFc000112514

Molecule Identification

Common Name

2,3-dihydroxy-2-{[4-(sulfooxy)phenyl]methyl}butanedioic acid

Definition

2,3-dihydroxy-2-{[4-(sulfooxy)phenyl]methyl}butanedioic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -4-O-sulfation-of-phenolic-compound reaction. This -4-O-sulfation-of-phenolic-compound occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,3-Dihydroxy-2-{[4-(sulfooxy)phenyl]methyl}butanedioate	Generator
2,3-Dihydroxy-2-{[4-(sulphooxy)phenyl]methyl}butanedioate	Generator
2,3-Dihydroxy-2-{[4-(sulphooxy)phenyl]methyl}butanedioic acid	Generator

Chemical Formula

C₁₁H₁₂O₁₀S

Average Molecular Weight

336.27

Monoisotopic Molecular Weight

336.01511776

IUPAC Name

2,3-dihydroxy-2-{[4-(sulfooxy)phenyl]methyl}butanedioic acid

Traditional Name

2,3-dihydroxy-2-{[4-(sulfooxy)phenyl]methyl}butanedioic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C11H12O10S/c12-8(9(13)14)11(17,10(15)16)5-6-1-3-7(4-2-6)21-22(18,19)20/h1-4,8,12,17H,5H2,(H,13,14)(H,15,16)(H,18,19,20)

InChI Key

XXOWGLWMBOBXQQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

3-phenylpropanoic-acid
Phenylsulfate
Phenoxy compound
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Alpha-hydroxy acid
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Tertiary alcohol
1,2-diol
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0132105)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3 g/L	ALOGPS
logP	-0.54	ALOGPS
logP	-0.52	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	178.66 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	67.52 m³·mol⁻¹	ChemAxon
Polarizability	28 Å³	ChemAxon
Number of Rings	1	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

HMDB0132105

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 2,3-dihydroxy-2-{[4-(sulfooxy)phenyl]methyl}butanedioic acid (CFc000112514)

MOL for CFc000112514 (2,3-dihydroxy-2-{[4-(sulfooxy)phenyl]methyl}butanedioic acid)

3D MOL for CFc000112514 (2,3-dihydroxy-2-{[4-(sulfooxy)phenyl]methyl}butanedioic acid)

3D SDF for CFc000112514 (2,3-dihydroxy-2-{[4-(sulfooxy)phenyl]methyl}butanedioic acid)

3D-SDF for CFc000112514 (2,3-dihydroxy-2-{[4-(sulfooxy)phenyl]methyl}butanedioic acid)

PDB for CFc000112514 (2,3-dihydroxy-2-{[4-(sulfooxy)phenyl]methyl}butanedioic acid)

3D PDB for CFc000112514 (2,3-dihydroxy-2-{[4-(sulfooxy)phenyl]methyl}butanedioic acid)

SMILES for CFc000112514 (2,3-dihydroxy-2-{[4-(sulfooxy)phenyl]methyl}butanedioic acid)

INCHI for CFc000112514 (2,3-dihydroxy-2-{[4-(sulfooxy)phenyl]methyl}butanedioic acid)

Structure for CFc000112514 (2,3-dihydroxy-2-{[4-(sulfooxy)phenyl]methyl}butanedioic acid)

3D Structure for CFc000112514 (2,3-dihydroxy-2-{[4-(sulfooxy)phenyl]methyl}butanedioic acid)