Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43026
Common Name:	Azatadine
Systematic Name:	2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene
RefMet Name:	Azatadine
Synonyms:	[PubChem Synonyms]
Exact Mass:	290.1783 (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:	C20H22N2
InChIKey:	SEBMTIQKRHYNIT-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzocycloheptapyridines [C0002351]
ClassyFire subclass:	Benzocycloheptapyridines [C0002351]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CN1CCC(=C2c3ccccc3CCc3cccnc23)CC1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	19861
CHEBI ID:	2946
HMDB ID:	HMDB0014857
KEGG ID:	C07774
Chemspider ID:	18709
EPA CompTox DB:	DTXCID702636
Plant Metabolite Hub(Pmhub):	MS000001401

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