ChemFOnt: Showing chemical card for 3,4-O-Dimethylgallic acid (CFc000022524)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:14:53 UTC

Chemfont ID

CFc000022524

Molecule Identification

Common Name

3,4-O-Dimethylgallic acid

Definition

3,4-O-Dimethylgallic acid is a polyphenol metabolite detected in biological fluids (PMID: 20428313 ).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4-O-Dimethylgallate	Generator
DMHBA	HMDB
3,4-Dimethoxy-5-hydroxybenzoic acid	HMDB
3-Hydroxy-4,5-dimethoxybenzoate	HMDB
3,4-dimethoxygallic acid	HMDB
3,4-O-dimethylgallic acid	HMDB
5-hydroxyveratric acid	HMDB
3-hydroxy-4,5-dimethoxybenzoic acid	HMDB

Chemical Formula

C₉H₁₀O₅

Average Molecular Weight

198.1727

Monoisotopic Molecular Weight

198.05282343

IUPAC Name

3-hydroxy-4,5-dimethoxybenzoic acid

Traditional Name

3-hydroxy-4,5-dimethoxybenzoic acid

CAS Registry Number

None

SMILES

COC1=CC(=CC(O)=C1OC)C(O)=O

InChI Identifier

InChI=1S/C9H10O5/c1-13-7-4-5(9(11)12)3-6(10)8(7)14-2/h3-4,10H,1-2H3,(H,11,12)

InChI Key

WFIBQVFJXGQICQ-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
M-methoxybenzoic acid or derivatives
O-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Benzoic acid
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
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

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 19812218)

Excreta

Biofluid or Excreta

Urine (PMID: 16870009)

Cellular substructure

Extracellular (HMDB: HMDB0041662)
Cytoplasm (HMDB: HMDB0041662)

Source

Exogenous

Exogenous (HMDB: HMDB0041662)

Food

Food (HMDB: HMDB0041662)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041662)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.63 g/L	ALOGPS
logP	1.38	ALOGPS
logP	1.01	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.92	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	48.22 m³·mol⁻¹	ChemAxon
Polarizability	18.8 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

HMDB0041662

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029820

KNApSAcK ID

Not Available

Chemspider ID

67282

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74709

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,4-O-Dimethylgallic acid (CFc000022524)

MOL for CFc000022524 (3,4-O-Dimethylgallic acid)

3D MOL for CFc000022524 (3,4-O-Dimethylgallic acid)

3D SDF for CFc000022524 (3,4-O-Dimethylgallic acid)

3D-SDF for CFc000022524 (3,4-O-Dimethylgallic acid)

PDB for CFc000022524 (3,4-O-Dimethylgallic acid)

3D PDB for CFc000022524 (3,4-O-Dimethylgallic acid)

SMILES for CFc000022524 (3,4-O-Dimethylgallic acid)

INCHI for CFc000022524 (3,4-O-Dimethylgallic acid)

Structure for CFc000022524 (3,4-O-Dimethylgallic acid)

3D Structure for CFc000022524 (3,4-O-Dimethylgallic acid)