ChemFOnt: Showing chemical card for 3,5-dimethoxy-4-(sulfooxy)benzoic acid (CFc000111870)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:31:47 UTC

Chemfont ID

CFc000111870

Molecule Identification

Common Name

3,5-dimethoxy-4-(sulfooxy)benzoic acid

Definition

3,5-dimethoxy-4-(sulfooxy)benzoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 4-hydroxy-3,5-dimethoxybenzoic 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
3,5-Dimethoxy-4-(sulfooxy)benzoate	Generator
3,5-Dimethoxy-4-(sulphooxy)benzoate	Generator
3,5-Dimethoxy-4-(sulphooxy)benzoic acid	Generator
Syringic acid-4-sulfate	HMDB
3,5-Dimethoxybenzoic acid-4-sulfate	HMDB

Chemical Formula

C₉H₁₀O₈S

Average Molecular Weight

278.23

Monoisotopic Molecular Weight

278.009638456

IUPAC Name

3,5-dimethoxy-4-(sulfooxy)benzoic acid

Traditional Name

3,5-dimethoxy-4-(sulfooxy)benzoic acid

CAS Registry Number

None

SMILES

COC1=CC(=CC(OC)=C1OS(O)(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C9H10O8S/c1-15-6-3-5(9(10)11)4-7(16-2)8(6)17-18(12,13)14/h3-4H,1-2H3,(H,10,11)(H,12,13,14)

InChI Key

RUXRRHGJTRVOSL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Gallic acid and derivatives

Alternative Parents

Substituents

Gallic acid or derivatives
M-methoxybenzoic acid or derivatives
Phenylsulfate
Arylsulfate
Dimethoxybenzene
M-dimethoxybenzene
Benzoic acid
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Alkyl aryl ether
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Organic sulfuric acid or derivatives
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Endogenous

Endogenous (HMDB: HMDB0131461)

Exogenous

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0131461)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0131461)

Tea

Tea products (HMDB: HMDB0131461)

Fat and oil

Olive oil (HMDB: HMDB0131461)

Fruit

Fruits (HMDB: HMDB0131461)

Vegetable

Vegetables (HMDB: HMDB0131461)

Legumes (HMDB: HMDB0131461)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0131461)

Nut

Nuts (HMDB: HMDB0131461)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0131461)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.25 g/L	ALOGPS
logP	-0.51	ALOGPS
logP	0.54	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-2.6	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	5	ChemAxon
Refractivity	58.21 m³·mol⁻¹	ChemAxon
Polarizability	23.89 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

HMDB0131461

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB089579

KNApSAcK ID

Not Available

Chemspider ID

74852924

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85519434

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,5-dimethoxy-4-(sulfooxy)benzoic acid (CFc000111870)

MOL for CFc000111870 (3,5-dimethoxy-4-(sulfooxy)benzoic acid)

3D MOL for CFc000111870 (3,5-dimethoxy-4-(sulfooxy)benzoic acid)

3D SDF for CFc000111870 (3,5-dimethoxy-4-(sulfooxy)benzoic acid)

3D-SDF for CFc000111870 (3,5-dimethoxy-4-(sulfooxy)benzoic acid)

PDB for CFc000111870 (3,5-dimethoxy-4-(sulfooxy)benzoic acid)

3D PDB for CFc000111870 (3,5-dimethoxy-4-(sulfooxy)benzoic acid)

SMILES for CFc000111870 (3,5-dimethoxy-4-(sulfooxy)benzoic acid)

INCHI for CFc000111870 (3,5-dimethoxy-4-(sulfooxy)benzoic acid)

Structure for CFc000111870 (3,5-dimethoxy-4-(sulfooxy)benzoic acid)

3D Structure for CFc000111870 (3,5-dimethoxy-4-(sulfooxy)benzoic acid)