RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0156676
RefMet name	Pyridoxal
Systematic name	3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
Synonyms	PubChem Synonyms
Exact mass	167.058244 (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	C8H9NO3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37862 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
InChIKey	RADKZDMFGJYCBB-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1c(c(C=O)c(cn1)CO)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Pyridine alkaloids
Sub Class	Nicotinic acid alkaloids
Distribution of Pyridoxal 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 Pyridoxal
External Links
Pubchem CID	1050
ChEBI ID	17310
KEGG ID	C00250
HMDB ID	HMDB0001545
Chemspider ID	1021
MetaCyc ID	PYRIDOXAL
EPA CompTox	DTXCID2026020
Spectral data for Pyridoxal 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 Pyridoxal

Rxn ID	KEGG Reaction	Enzyme
R00173	Pyridoxal phosphate + H2O <=> Pyridoxal + Orthophosphate	pyridoxal-5'-phosphate phosphohydrolase
R00174	ATP + Pyridoxal <=> ADP + Pyridoxal phosphate	ATP:pyridoxal 5'-phosphotransferase
R01708	Pyridoxine + NADP+ <=> Pyridoxal + NADPH + H+	Pyridoxine:NADP+ 4-oxidoreductase
R01709	Pyridoxal + Oxygen + H2O <=> 4-Pyridoxate + Hydrogen peroxide	pyridoxal:oxygen 4-oxidoreductase
R01710	Pyridoxamine + H2O + Oxygen <=> Pyridoxal + Ammonia + Hydrogen peroxide	pyridoxamine:oxygen oxidoreductase (deaminating)
R01711	Pyridoxine + Oxygen <=> Pyridoxal + Hydrogen peroxide	pyridoxine:oxygen oxidoreductase (deaminating)

Table of KEGG human pathways containing Pyridoxal

Pathway ID	Human Pathway	# of reactions
hsa00750	Vitamin B6 metabolism	5
hsa00760	Nicotinate and nicotinamide metabolism	1
hsa01100	Metabolic pathways	1