ChemFOnt: Showing chemical card for 3-[3-(2-hydroxyethoxy)-4-[2-(sulfooxy)ethoxy]phenyl]-2-oxopropanoic acid (CFc000122450)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:47:39 UTC

Chemfont ID

CFc000122450

Molecule Identification

Common Name

3-[3-(2-hydroxyethoxy)-4-[2-(sulfooxy)ethoxy]phenyl]-2-oxopropanoic acid

Definition

3-[3-(2-hydroxyethoxy)-4-[2-(sulfooxy)ethoxy]phenyl]-2-oxopropanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-[3,4-bis(2-hydroxyethoxy)phenyl]-2-oxopropanoic 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
3-[3-(2-Hydroxyethoxy)-4-[2-(sulfooxy)ethoxy]phenyl]-2-oxopropanoate	Generator
3-[3-(2-Hydroxyethoxy)-4-[2-(sulphooxy)ethoxy]phenyl]-2-oxopropanoate	Generator
3-[3-(2-Hydroxyethoxy)-4-[2-(sulphooxy)ethoxy]phenyl]-2-oxopropanoic acid	Generator

Chemical Formula

C₁₃H₁₆O₁₀S

Average Molecular Weight

364.32

Monoisotopic Molecular Weight

364.046417889

IUPAC Name

3-[3-(2-hydroxyethoxy)-4-[2-(sulfooxy)ethoxy]phenyl]-2-oxopropanoic acid

Traditional Name

3-[3-(2-hydroxyethoxy)-4-[2-(sulfooxy)ethoxy]phenyl]-2-oxopropanoic acid

CAS Registry Number

Not Available

SMILES

OCCOC1=C(OCCOS(O)(=O)=O)C=CC(CC(=O)C(O)=O)=C1

InChI Identifier

InChI=1S/C13H16O10S/c14-3-4-21-12-8-9(7-10(15)13(16)17)1-2-11(12)22-5-6-23-24(18,19)20/h1-2,8,14H,3-7H2,(H,16,17)(H,18,19,20)

InChI Key

LDQMLUIQJRMELK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyruvic acid derivatives. Phenylpyruvic acid derivatives are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpyruvic acid derivatives

Direct Parent

Phenylpyruvic acid derivatives

Alternative Parents

Substituents

Phenylpyruvate
3-phenylpropanoic-acid
Phenoxy compound
Phenol ether
Alkyl aryl ether
Alpha-keto acid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Keto acid
Alpha-hydroxy ketone
Organic sulfuric acid or derivatives
Ketone
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0142041)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.57 g/L	ALOGPS
logP	-1	ALOGPS
logP	-1.6	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	156.66 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	78.21 m³·mol⁻¹	ChemAxon
Polarizability	33.4 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

HMDB0142041

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 3-[3-(2-hydroxyethoxy)-4-[2-(sulfooxy)ethoxy]phenyl]-2-oxopropanoic acid (CFc000122450)

MOL for CFc000122450 (3-[3-(2-hydroxyethoxy)-4-[2-(sulfooxy)ethoxy]phenyl]-2-oxopropanoic acid)

3D MOL for CFc000122450 (3-[3-(2-hydroxyethoxy)-4-[2-(sulfooxy)ethoxy]phenyl]-2-oxopropanoic acid)

3D SDF for CFc000122450 (3-[3-(2-hydroxyethoxy)-4-[2-(sulfooxy)ethoxy]phenyl]-2-oxopropanoic acid)

3D-SDF for CFc000122450 (3-[3-(2-hydroxyethoxy)-4-[2-(sulfooxy)ethoxy]phenyl]-2-oxopropanoic acid)

PDB for CFc000122450 (3-[3-(2-hydroxyethoxy)-4-[2-(sulfooxy)ethoxy]phenyl]-2-oxopropanoic acid)

3D PDB for CFc000122450 (3-[3-(2-hydroxyethoxy)-4-[2-(sulfooxy)ethoxy]phenyl]-2-oxopropanoic acid)

SMILES for CFc000122450 (3-[3-(2-hydroxyethoxy)-4-[2-(sulfooxy)ethoxy]phenyl]-2-oxopropanoic acid)

INCHI for CFc000122450 (3-[3-(2-hydroxyethoxy)-4-[2-(sulfooxy)ethoxy]phenyl]-2-oxopropanoic acid)

Structure for CFc000122450 (3-[3-(2-hydroxyethoxy)-4-[2-(sulfooxy)ethoxy]phenyl]-2-oxopropanoic acid)

3D Structure for CFc000122450 (3-[3-(2-hydroxyethoxy)-4-[2-(sulfooxy)ethoxy]phenyl]-2-oxopropanoic acid)