FComEx: Gentisic acid (PC000099)

Record Information

Version

1.0

Creation date

2015-10-09 22:28:19 UTC

Update date

2017-01-19 02:36:12 UTC

FoodComEx ID

PC000099

FoodDB Record

FDB000844

Chemical Information

Name

Gentisic acid

Description

Gentisic acid, also known as gentisate or 2,5-dioxybenzoate, belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. A dihydroxybenzoic acid having the two hydroxy groups at the 2- and 5-positions. Gentisic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Gentisic acid exists in all living organisms, ranging from bacteria to humans. Outside of the human body, Gentisic acid is found, on average, in the highest concentration within a few different foods, such as tarragons, common thymes, and common sages and in a lower concentration in lemon balms, parsley, and soy beans. Gentisic acid has also been detected, but not quantified in, several different foods, such as garden tomato (var.), cocoa beans, spearmints, common pea, and carrots. This could make gentisic acid a potential biomarker for the consumption of these foods.

CAS Number

490-79-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2,5-Dihydroxybenzoate	ChEBI
2,5-Dihydroxybenzoic acid	ChEBI
2,5-Dioxybenzoate	HMDB
2,5-Dioxybenzoic acid	HMDB
3,6-Dihydroxybenzoate	HMDB
3,6-Dihydroxybenzoic acid	HMDB
5-Hydroxy-salicylate	HMDB
5-Hydroxy-salicylic acid	HMDB
5-Hydroxysalicylate	Generator
5-Hydroxysalicylic acid	db_source
Carboxyhydroquinone	HMDB
Dihydroxybenzoicacid	HMDB
Gensigen	HMDB
Gensigon	HMDB
Gentisate	ChEBI
Gentisic acid, 8CI, INN	db_source
Gentisinate	HMDB
Gentisinic acid	db_source
Hydroquinonecarboxylate	Generator
Hydroquinonecarboxylic acid	db_source
Hydroxyquinonecarboxylic acid	db_source

Chemical Formula

C7H6O4

IUPAC name

2,5-dihydroxybenzoic acid

InChI Identifier

InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)

InChI Key

WXTMDXOMEHJXQO-UHFFFAOYSA-N

Isomeric SMILES

OC(=O)C1=C(O)C=CC(O)=C1

Average Molecular Weight

154.121

Monoisotopic Molecular Weight

154.026608673

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents