RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136254
RefMet name	6-Hydroxymelatonin
Systematic name	N-[2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide
Synonyms	PubChem Synonyms
Exact mass	248.116092 (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	C13H16N2O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	38459 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)
InChIKey	OMYMRCXOJJZYKE-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=O)NCCc1c[nH]c2cc(c(cc12)OC)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tryptophan alkaloids
Sub Class	3-Alkylindoles
Distribution of 6-Hydroxymelatonin 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 6-Hydroxymelatonin
External Links
Pubchem CID	1864
ChEBI ID	2198
KEGG ID	C05643
HMDB ID	HMDB0004081
Chemspider ID	1794
MetaCyc ID	CPD-12014
EPA CompTox	DTXCID1099068
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 6-Hydroxymelatonin

Rxn ID	KEGG Reaction	Enzyme
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 6-Hydroxymelatonin

Pathway ID	Human Pathway	# of reactions
hsa00380	Tryptophan metabolism	1