RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0050559
RefMet name	Gentisic acid
Systematic name	2,5-dihydroxybenzoic acid
Synonyms	PubChem Synonyms
Exact mass	154.026610 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C7H6O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37104 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
InChIKey	WXTMDXOMEHJXQO-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(c(cc1O)C(=O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Hydroxybenzoic acids
Distribution of Gentisic acid in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Gentisic acid
External Links
Pubchem CID	3469
ChEBI ID	17189
KEGG ID	C00628
HMDB ID	HMDB0000152
Chemspider ID	3350
PhytoHub DB	PHUB000308
Spectral data for Gentisic acid standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Gentisic acid

Rxn ID	KEGG Reaction	Enzyme
R02655	Gentisate aldehyde + NAD+ + H2O <=> 2,5-Dihydroxybenzoate + NADH + H+	Gentisate aldehyde:NAD+ oxidoreductase
R02657	2,5-Dihydroxybenzoate + Hydrogen peroxide <=> Gentisate aldehyde + Oxygen + H2O	2,5-Dihydroxybenzoate + Hydrogen peroxide <=> Gentisate aldehyde + Oxygen + H2O

Table of KEGG human pathways containing Gentisic acid

Pathway ID	Human Pathway	# of reactions
hsa00350	Tyrosine metabolism	1
hsa01100	Metabolic pathways	1