ChemFOnt: Showing chemical card for 2,4,5-trihydroxy-3-methoxybenzoic acid (CFc000106007)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:23:12 UTC

Chemfont ID

CFc000106007

Molecule Identification

Common Name

2,4,5-trihydroxy-3-methoxybenzoic acid

Definition

2,4,5-trihydroxy-3-methoxybenzoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3,4-dihydroxy-5-methoxybenzoic acid. It is generated by cyp2b6 and cyp2c9 enzymes via a hydroxylation-of-benzene-para-to-strongly-edg reaction. This hydroxylation-of-benzene-para-to-strongly-edg occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4,5-Trihydroxy-3-methoxybenzoate	Generator

Chemical Formula

C₈H₈O₆

Average Molecular Weight

200.146

Monoisotopic Molecular Weight

200.032087978

IUPAC Name

2,4,5-trihydroxy-3-methoxybenzoic acid

Traditional Name

2,4,5-trihydroxy-3-methoxybenzoic acid

CAS Registry Number

None

SMILES

COC1=C(O)C(=CC(O)=C1O)C(O)=O

InChI Identifier

InChI=1S/C8H8O6/c1-14-7-5(10)3(8(12)13)2-4(9)6(7)11/h2,9-11H,1H3,(H,12,13)

InChI Key

AWTWWIHKSRSQNO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ubiquinols. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methylbenzene-1,4-diol moiety to which an isoprenyl group is attached at ring position 2(or 6).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Ubiquinols

Alternative Parents

Substituents

Ubiquinol skeleton
Trihydroxybenzoic acid
M-methoxybenzoic acid or derivatives
Hydroxybenzoic acid
Methoxyphenol
Salicylic acid or derivatives
Salicylic acid
Hydroxyquinol derivative
Benzoic acid
Benzoic acid or derivatives
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Ether
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0125598)

Source

Endogenous

Endogenous (HMDB: HMDB0125598)

Animal

Animal (HMDB: HMDB0125598)

Exogenous

Food

Food (HMDB: HMDB0125598)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0125598)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0125598)

Lipid metabolism pathway (HMDB: HMDB0125598)

Cellular process

Cell signaling (HMDB: HMDB0125598)

Biochemical process

Lipid transport (HMDB: HMDB0125598)

Role

Biological role

Energy source (HMDB: HMDB0125598)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.22 g/L	ALOGPS
logP	1.22	ALOGPS
logP	1.21	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	2.63	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	45.72 m³·mol⁻¹	ChemAxon
Polarizability	17.55 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

HMDB0125598

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB084477

KNApSAcK ID

Not Available

Chemspider ID

24207054

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45092887

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,4,5-trihydroxy-3-methoxybenzoic acid (CFc000106007)

MOL for CFc000106007 (2,4,5-trihydroxy-3-methoxybenzoic acid)

3D MOL for CFc000106007 (2,4,5-trihydroxy-3-methoxybenzoic acid)

3D SDF for CFc000106007 (2,4,5-trihydroxy-3-methoxybenzoic acid)

3D-SDF for CFc000106007 (2,4,5-trihydroxy-3-methoxybenzoic acid)

PDB for CFc000106007 (2,4,5-trihydroxy-3-methoxybenzoic acid)

3D PDB for CFc000106007 (2,4,5-trihydroxy-3-methoxybenzoic acid)

SMILES for CFc000106007 (2,4,5-trihydroxy-3-methoxybenzoic acid)

INCHI for CFc000106007 (2,4,5-trihydroxy-3-methoxybenzoic acid)

Structure for CFc000106007 (2,4,5-trihydroxy-3-methoxybenzoic acid)

3D Structure for CFc000106007 (2,4,5-trihydroxy-3-methoxybenzoic acid)