RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0028432
RefMet name	Melatonin
Systematic name	N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	37767 (Download molfile/View MW Metabolite Database details)
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
SMILES	CC(=O)NCCc1c[nH]c2ccc(cc12)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tryptophan alkaloids
Sub Class	Tryptamines
Distribution of Melatonin 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 Melatonin
External Links
Pubchem CID	896
ChEBI ID	16796
KEGG ID	C01598
HMDB ID	HMDB0001389
Chemspider ID	872
MetaCyc ID	N-ACETYL-5-METHOXY-TRYPTAMINE
EPA CompTox	DTXCID002421
PhytoHub DB	PHUB001644
Spectral data for Melatonin standards
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 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
R03628	Melatonin + Oxygen <=> Formyl-N-acetyl-5-methoxykynurenamine	melatonin:oxygen 2,3-dioxygenase (indole-decyclizing)
R03629	Melatonin + [Reduced NADPH---hemoprotein reductase] + Oxygen <=> 6-Hydroxymelatonin + [Oxidized NADPH---hemoprotein reductase] + H2O	melatonin,NADPH---hemoprotein reductase:oxygen oxidoreductase

Table of KEGG human pathways containing Melatonin

Pathway ID	Human Pathway	# of reactions
hsa00380	Tryptophan metabolism	3