Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43364
Common Name:	cis-Doxepin
Systematic Name:	dimethyl(3-{9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}propyl)amine
RefMet Name:	Doxepin
Synonyms:	[PubChem Synonyms]
Exact Mass:	279.1623 (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:	C19H21NO
InChIKey:	ODQWQRRAPPTVAG-BOPFTXTBSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzoxepines [C0001910]
ClassyFire subclass:	Dibenzoxepines [C0001988]
ClassyFire direct parent:	Dibenzoxepines [C0001988]
MoNA MS spectra:	View MS spectra
SMILES:	CN(C)CC/C=C\1/c2ccccc2COc2ccccc12
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	667468
CHEBI ID:	36691
HMDB ID:	HMDB0015273
KEGG ID:	C06971
Chemspider ID:	580850
EPA CompTox DB:	DTXCID90809786
Plant Metabolite Hub(Pmhub):	MS000002591

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