Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43389
Common Name:	Moclobemide
Systematic Name:	4-chloro-N-[2-(morpholin-4-yl)ethyl]benzamide
RefMet Name:	Moclobemide
Synonyms:	[PubChem Synonyms]
Exact Mass:	268.0979 (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:	C13H17ClN2O2
InChIKey:	YHXISWVBGDMDLQ-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:	4-halobenzoic acids and derivatives [C0003100]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(ccc1C(=O)NCCN1CCOCC1)Cl
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4235
CHEBI ID:	239099
HMDB ID:	HMDB0015302
Chemspider ID:	4087
EPA CompTox DB:	DTXCID7020554
Plant Metabolite Hub(Pmhub):	MS000000750

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