RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0009126
RefMet name	Gentisate aldehyde
Systematic name	2,5-dihydroxybenzaldehyde
Synonyms	PubChem Synonyms
Exact mass	138.031695 (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	C7H6O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	38450 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H
InChIKey	CLFRCXCBWIQVRN-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(c(cc1O)C=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzaldehydes
Sub Class	Hydroxybenzaldehydes
Distribution of Gentisate aldehyde in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Gentisate aldehyde
External Links
Pubchem CID	70949
ChEBI ID	28508
KEGG ID	C05585
HMDB ID	HMDB0004062
Chemspider ID	64111
Spectral data for Gentisate aldehyde standards
BMRB ID(NMR)	View NMR 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 Gentisate aldehyde

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 Gentisate aldehyde

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