ChemFOnt: Showing chemical card for 3-Methylgallic acid 5-sulfate (CFc000220697)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:39:59 UTC

Chemfont ID

CFc000220697

Molecule Identification

Common Name

3-Methylgallic acid 5-sulfate

Definition

3-Methylgallic acid 5-sulfate belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group). Based on a literature review a significant number of articles have been published on 3-Methylgallic acid 5-sulfate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Methylgallate 5-sulfate	Generator
3-Methylgallate 5-sulphate	Generator
3-Methylgallic acid 5-sulfuric acid	Generator
3-Methylgallic acid 5-sulphuric acid	Generator
4-Hydroxy-3-methoxy-5-(sulfooxy)cyclohexa-1,5-diene-1-carboxylate	HMDB
4-Hydroxy-3-methoxy-5-(sulphooxy)cyclohexa-1,5-diene-1-carboxylate	HMDB
4-Hydroxy-3-methoxy-5-(sulphooxy)cyclohexa-1,5-diene-1-carboxylic acid	HMDB

Chemical Formula

C₈H₁₀O₈S

Average Molecular Weight

266.22

Monoisotopic Molecular Weight

266.009638456

IUPAC Name

4-hydroxy-3-methoxy-5-(sulfooxy)cyclohexa-1,5-diene-1-carboxylic acid

Traditional Name

4-hydroxy-3-methoxy-5-(sulfooxy)cyclohexa-1,5-diene-1-carboxylic acid

CAS Registry Number

None

SMILES

COC1C=C(C=C(OS(O)(=O)=O)C1O)C(O)=O

InChI Identifier

InChI=1S/C8H10O8S/c1-15-5-2-4(8(10)11)3-6(7(5)9)16-17(12,13)14/h2-3,5,7,9H,1H3,(H,10,11)(H,12,13,14)

InChI Key

JIMIRVGENXXZSQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Sulfuric acid esters

Direct Parent

Sulfuric acid monoesters

Alternative Parents

Substituents

Sulfate-ester
Sulfuric acid monoester
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0240444)

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0240444)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0240444)

Tea

Tea products (HMDB: HMDB0240444)

Fat and oil

Olive oil (HMDB: HMDB0240444)

Fruit

Fruits (HMDB: HMDB0240444)

Vegetable

Vegetables (HMDB: HMDB0240444)

Legumes (HMDB: HMDB0240444)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0240444)

Nut

Nuts (HMDB: HMDB0240444)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0240444)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	9.66 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-3.1	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-3.8	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	55.2 m³·mol⁻¹	ChemAxon
Polarizability	22.39 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

HMDB0240444

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093612

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-Methylgallic acid 5-sulfate (CFc000220697)

MOL for CFc000220697 (3-Methylgallic acid 5-sulfate)

3D MOL for CFc000220697 (3-Methylgallic acid 5-sulfate)

3D SDF for CFc000220697 (3-Methylgallic acid 5-sulfate)

3D-SDF for CFc000220697 (3-Methylgallic acid 5-sulfate)

PDB for CFc000220697 (3-Methylgallic acid 5-sulfate)

3D PDB for CFc000220697 (3-Methylgallic acid 5-sulfate)

SMILES for CFc000220697 (3-Methylgallic acid 5-sulfate)

INCHI for CFc000220697 (3-Methylgallic acid 5-sulfate)

Structure for CFc000220697 (3-Methylgallic acid 5-sulfate)

3D Structure for CFc000220697 (3-Methylgallic acid 5-sulfate)