ChemFOnt: Showing chemical card for 3-[2,4-dimethoxy-3-(sulfooxy)phenyl]propanoic acid (CFc000122518)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:47:45 UTC

Chemfont ID

CFc000122518

Molecule Identification

Common Name

3-[2,4-dimethoxy-3-(sulfooxy)phenyl]propanoic acid

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[2,4-Dimethoxy-3-(sulfooxy)phenyl]propanoate	Generator
3-[2,4-Dimethoxy-3-(sulphooxy)phenyl]propanoate	Generator
3-[2,4-Dimethoxy-3-(sulphooxy)phenyl]propanoic acid	Generator

Chemical Formula

C₁₁H₁₄O₈S

Average Molecular Weight

306.29

Monoisotopic Molecular Weight

306.040938585

IUPAC Name

3-[2,4-dimethoxy-3-(sulfooxy)phenyl]propanoic acid

Traditional Name

3-[2,4-dimethoxy-3-(sulfooxy)phenyl]propanoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(OS(O)(=O)=O)C(OC)=C(CCC(O)=O)C=C1

InChI Identifier

InChI=1S/C11H14O8S/c1-17-8-5-3-7(4-6-9(12)13)10(18-2)11(8)19-20(14,15)16/h3,5H,4,6H2,1-2H3,(H,12,13)(H,14,15,16)

InChI Key

CEIXQFMOMFJQGA-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
Dimethoxybenzene
M-dimethoxybenzene
Methoxybenzene
Anisole
Phenol ether
Phenoxy compound
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0142109)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.56 g/L	ALOGPS
logP	-0.38	ALOGPS
logP	0.96	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	66.87 m³·mol⁻¹	ChemAxon
Polarizability	27.68 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

HMDB0142109

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-[2,4-dimethoxy-3-(sulfooxy)phenyl]propanoic acid (CFc000122518)

MOL for CFc000122518 (3-[2,4-dimethoxy-3-(sulfooxy)phenyl]propanoic acid)

3D MOL for CFc000122518 (3-[2,4-dimethoxy-3-(sulfooxy)phenyl]propanoic acid)

3D SDF for CFc000122518 (3-[2,4-dimethoxy-3-(sulfooxy)phenyl]propanoic acid)

3D-SDF for CFc000122518 (3-[2,4-dimethoxy-3-(sulfooxy)phenyl]propanoic acid)

PDB for CFc000122518 (3-[2,4-dimethoxy-3-(sulfooxy)phenyl]propanoic acid)

3D PDB for CFc000122518 (3-[2,4-dimethoxy-3-(sulfooxy)phenyl]propanoic acid)

SMILES for CFc000122518 (3-[2,4-dimethoxy-3-(sulfooxy)phenyl]propanoic acid)

INCHI for CFc000122518 (3-[2,4-dimethoxy-3-(sulfooxy)phenyl]propanoic acid)

Structure for CFc000122518 (3-[2,4-dimethoxy-3-(sulfooxy)phenyl]propanoic acid)

3D Structure for CFc000122518 (3-[2,4-dimethoxy-3-(sulfooxy)phenyl]propanoic acid)