Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42749
Common Name:	Tacrine
Systematic Name:	1,2,3,4-tetrahydroacridin-9-amine
Synonyms:	[PubChem Synonyms]
Exact Mass:	198.1157 (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:	C13H14N2
InChIKey:	YLJREFDVOIBQDA-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Quinolines and derivatives [C0001253]
ClassyFire subclass:	Benzoquinolines [C0001908]
ClassyFire direct parent:	Acridines [C0000274]
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)c(c1CCCCc1n2)N
Studies:	-

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External database links:

PubChem CID:	1935
CHEBI ID:	45980
HMDB ID:	HMDB0014526
KEGG ID:	C01453
Chemspider ID:	1859
MetaCyc ID:	CPD-10887
EPA CompTox DB:	DTXCID9017272
Plant Metabolite Hub(Pmhub):	MS000001625

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