RefMet Compound Details

MW structure	37767 (View MW Metabolite Database details)
RefMet name	Melatonin
Systematic name	N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
SMILES	CC(=O)NCCc1c[nH]c2ccc(cc12)OC   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	232.121178 (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	C13H16N2O2	View other entries in RefMet with this formula
InChI	InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
InChIKey	DRLFMBDRBRZALE-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Alkaloids
Main Class	Tryptophan alkaloids
Sub Class	Tryptamines
Pubchem CID	896
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Melatonin

Rxn ID	KEGG Reaction	Enzyme
R03130	S-Adenosyl-L-methionine + N-Acetylserotonin <=> S-Adenosyl-L-homocysteine + Melatonin	S-Adenosyl-L-homocysteine:N-acetylserotonin O-methyltransferase
R03629	Melatonin + [Reduced NADPH---hemoprotein reductase] + Oxygen <=> 6-Hydroxymelatonin + [Oxidized NADPH---hemoprotein reductase] + H2O	melatonin,NADPH---hemoprotein reductase:oxygen oxidoreductase
R03628	Melatonin + Oxygen <=> Formyl-N-acetyl-5-methoxykynurenamine	melatonin:oxygen 2,3-dioxygenase (indole-decyclizing)

Table of KEGG human pathways containing Melatonin

Pathway ID	Human Pathway	# of reactions
hsa00380	Tryptophan metabolism	3