Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38459
Common Name:	6-Hydroxymelatonin
Systematic Name:	N-[2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide
RefMet Name:	6-Hydroxymelatonin
Synonyms:	[PubChem Synonyms]
Exact Mass:	248.1161 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C13H16N2O3
InChIKey:	OMYMRCXOJJZYKE-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Carboxylic acid derivatives [C0001093]
ClassyFire direct parent:	N-acetyl-2-arylethylamines [C0004252]
MoNA MS spectra:	View MS spectra
SMILES:	CC(=O)NCCc1c[nH]c2cc(c(cc12)OC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1864
CHEBI ID:	308079
HMDB ID:	HMDB0004081
KEGG ID:	C05643
Chemspider ID:	1794
METLIN ID:	7013
MetaCyc ID:	CPD-12014
EPA CompTox DB:	DTXCID1099068
Plant Metabolite Hub(Pmhub):	MS000000241

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y