Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37676
Common Name:	N-Acetylserotonin
Systematic Name:	N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide
RefMet Name:	N-Acetylserotonin
Synonyms:	[PubChem Synonyms]
Exact Mass:	218.1055 (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:	C12H14N2O2
InChIKey:	MVAWJSIDNICKHF-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Tryptamines and derivatives [C0000183]
ClassyFire direct parent:	N-acylserotonins [C0004271]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(=O)NCCc1c[nH]c2ccc(cc12)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	903
CHEBI ID:	17697
HMDB ID:	HMDB0001238
KEGG ID:	C00978
Chemspider ID:	879
METLIN ID:	366
MetaCyc ID:	N-ACETYL-SEROTONIN
NP-MRD ID(NMR):	NP0000910
EPA CompTox DB:	DTXCID3075597
Plant Metabolite Hub(Pmhub):	MS000000275

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