RefMet Compound Details

MW structure	37862 (View MW Metabolite Database details)
RefMet name	Pyridoxal
Systematic name	3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
SMILES	Cc1c(c(C=O)c(cn1)CO)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
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
Super Class	Alkaloids
Main Class	Nicotinic acid alkaloids
Sub Class	Pyridine alkaloids
Pubchem CID	1050
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
R01711	Pyridoxine + Oxygen <=> Pyridoxal + Hydrogen peroxide	pyridoxine:oxygen oxidoreductase (deaminating)
R00173	Pyridoxal phosphate + H2O <=> Pyridoxal + Orthophosphate	pyridoxal-5'-phosphate phosphohydrolase
R01709	Pyridoxal + Oxygen + H2O <=> 4-Pyridoxate + Hydrogen peroxide	pyridoxal:oxygen 4-oxidoreductase
R01708	Pyridoxine + NADP+ <=> Pyridoxal + NADPH + H+	Pyridoxine:NADP+ 4-oxidoreductase
R00174	ATP + Pyridoxal <=> ADP + Pyridoxal phosphate	ATP:pyridoxal 5'-phosphotransferase
R01710	Pyridoxamine + H2O + Oxygen <=> Pyridoxal + Ammonia + Hydrogen peroxide	pyridoxamine: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