ChemFOnt: Showing chemical card for 3-O-Methylgallic acid (CFc000042451)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:44:58 UTC

Chemfont ID

CFc000042451

Molecule Identification

Common Name

3-O-Methylgallic acid

Definition

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4,5-Dihydroxy-m-anisic acid	ChEBI
Gallic acid 3-methyl ether	ChEBI
3-O-Methylgallic acid	Kegg
4,5-Dihydroxy-m-anisate	Generator
Gallate 3-methyl ether	Generator
3-O-Methylgallate	Generator
3,4-Dihydroxy-5-methoxybenzoate	Generator
3-methoxygallic acid	HMDB
3,4-dihydroxy-5-methoxybenzoic acid	HMDB

Chemical Formula

C₈H₈O₅

Average Molecular Weight

184.1461

Monoisotopic Molecular Weight

184.037173366

IUPAC Name

3,4-dihydroxy-5-methoxybenzoic acid

Traditional Name

3-O-methylgallic acid

CAS Registry Number

3934-84-7

SMILES

COC1=C(O)C(O)=CC(=C1)C(O)=O

InChI Identifier

InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)

InChI Key

KWCCUYSXAYTNKA-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
Methoxyphenol
Benzoic acid
Anisole
Phenoxy compound
Benzoyl
Catechol
Phenol ether
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

catechols (CHEBI:28647 )
benzoic acids (CHEBI:28647 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Feces (PMID: 28029051)
Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0062039)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.87 g/L	ALOGPS
logP	1.32	ALOGPS
logP	0.87	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	43.74 m³·mol⁻¹	ChemAxon
Polarizability	16.71 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

HMDB0062039

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012009

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C05616

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19829

PDB ID

Not Available

ChEBI ID

28647

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-O-Methylgallic acid (CFc000042451)

MOL for CFc000042451 (3-O-Methylgallic acid)

3D MOL for CFc000042451 (3-O-Methylgallic acid)

3D SDF for CFc000042451 (3-O-Methylgallic acid)

3D-SDF for CFc000042451 (3-O-Methylgallic acid)

PDB for CFc000042451 (3-O-Methylgallic acid)

3D PDB for CFc000042451 (3-O-Methylgallic acid)

SMILES for CFc000042451 (3-O-Methylgallic acid)

INCHI for CFc000042451 (3-O-Methylgallic acid)

Structure for CFc000042451 (3-O-Methylgallic acid)

3D Structure for CFc000042451 (3-O-Methylgallic acid)