ChemFOnt: Showing chemical card for 4-O-Methylgallic acid 3-O-sulphate (CFc000338089)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:32:19 UTC

Chemfont ID

CFc000338089

Molecule Identification

Common Name

4-O-Methylgallic acid 3-O-sulphate

Definition

4-o-methylgallic acid 3-o-sulphate belongs to gallic acid and derivatives class of compounds. Those are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. 4-o-methylgallic acid 3-o-sulphate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Methylgallate 3-sulphate	Generator
4-Methylgallic acid 3-sulfuric acid	Generator
4-Methylgallic acid 3-sulphuric acid	Generator
4-O-Methylgallate 3-O-sulfate	HMDB
4-O-Methylgallate 3-O-sulphate	HMDB
4-O-Methylgallic acid 3-O-sulfuric acid	HMDB
4-O-Methylgallic acid 3-O-sulphuric acid	HMDB
4-O-Methylgallic acid-3-sulfate	HMDB
3-Hydroxy-4-methoxy-5-(sulfooxy)benzoic acid	HMDB
3-Hydroxy-4-methoxybenzoic acid-5-sulfate	HMDB

Chemical Formula

C₈H₈O₈S

Average Molecular Weight

264.2

Monoisotopic Molecular Weight

263.993988392

IUPAC Name

3-hydroxy-4-methoxy-5-(sulfooxy)benzoic acid

Traditional Name

3-hydroxy-4-methoxy-5-(sulfooxy)benzoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(C=C1OS(O)(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C8H8O8S/c1-15-7-5(9)2-4(8(10)11)3-6(7)16-17(12,13)14/h2-3,9H,1H3,(H,10,11)(H,12,13,14)

InChI Key

LMJIEJLSDJBABY-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
P-methoxybenzoic acid or derivatives
Phenylsulfate
Methoxyphenol
Arylsulfate
Benzoic acid
Phenoxy compound
Methoxybenzene
Phenol ether
Benzoyl
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (FooDB: )

Food

Cocoa and cocoa product

Cocoa and cocoa products (FooDB: )

Coffee and coffee product

Coffee product

Coffee products (FooDB: )

Tea

Tea products (FooDB: )

Fat and oil

Olive oil (FooDB: )

Fruit

Fruits (FooDB: )

Vegetable

Vegetables (FooDB: )

Legumes (FooDB: )

Cereal and cereal product

Cereal product

Whole grain cereal products (FooDB: )

Nut

Nuts (FooDB: )

Beverage

Alcoholic beverage

Red wine (FooDB: )

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.01 g/L	ALOGPS
logP	-0.53	ALOGPS
logP	0.39	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-2.7	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	53.73 m³·mol⁻¹	ChemAxon
Polarizability	21.9 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

HMDB0240463

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031314

KNApSAcK ID

Not Available

Chemspider ID

9000783

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10825483

PDB ID

Not Available

ChEBI ID

176487

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-O-Methylgallic acid 3-O-sulphate (CFc000338089)

MOL for CFc000338089 (4-O-Methylgallic acid 3-O-sulphate)

3D MOL for CFc000338089 (4-O-Methylgallic acid 3-O-sulphate)

3D SDF for CFc000338089 (4-O-Methylgallic acid 3-O-sulphate)

3D-SDF for CFc000338089 (4-O-Methylgallic acid 3-O-sulphate)

PDB for CFc000338089 (4-O-Methylgallic acid 3-O-sulphate)

3D PDB for CFc000338089 (4-O-Methylgallic acid 3-O-sulphate)

SMILES for CFc000338089 (4-O-Methylgallic acid 3-O-sulphate)

INCHI for CFc000338089 (4-O-Methylgallic acid 3-O-sulphate)

Structure for CFc000338089 (4-O-Methylgallic acid 3-O-sulphate)

3D Structure for CFc000338089 (4-O-Methylgallic acid 3-O-sulphate)