Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43671
Common Name:	Agomelatine
Systematic Name:	N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide
RefMet Name:	Agomelatine
Synonyms:	[PubChem Synonyms]
Exact Mass:	243.1259 (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:	C15H17NO2
InChIKey:	YJYPHIXNFHFHND-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)NCCc1cccc2ccc(cc12)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	82148
CHEBI ID:	108209
HMDB ID:	HMDB0015636
Chemspider ID:	74141
EPA CompTox DB:	DTXCID4031431
Plant Metabolite Hub(Pmhub):	MS000004468

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