Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43373
Common Name:	Desipramine
Systematic Name:	(3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)(methyl)amine
RefMet Name:	Desipramine
Synonyms:	[PubChem Synonyms]
Exact Mass:	266.1783 (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:	C18H22N2
InChIKey:	HCYAFALTSJYZDH-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzazepines [C0000293]
ClassyFire subclass:	Dibenzazepines [C0000320]
ClassyFire direct parent:	Dibenzazepines [C0000320]
Massbank MS spectra:	View MS spectra
SMILES:	CNCCCN1c2ccccc2CCc2ccccc12
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2995
CHEBI ID:	47781
HMDB ID:	HMDB0015282
KEGG ID:	C06943
Chemspider ID:	2888
EPA CompTox DB:	DTXCID902896
Plant Metabolite Hub(Pmhub):	MS000000563

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