Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43342
Common Name:	Trimethaphan
Systematic Name:	3,5-dibenzyl-4-oxo-8$l^{4}-thia-3,5-diazatricyclo[6.3.0.0^{2,6}]undecan-8-ylium
RefMet Name:	Trimethaphan
Synonyms:	[PubChem Synonyms]
Exact Mass:	365.1688 (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:	C22H25N2OS
InChIKey:	CHQOEHPMXSHGCL-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Thienoimidazolidines [C0001446]
ClassyFire subclass:	Thienoimidazolidines [C0001446]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	c1ccc(cc1)CN1C2C[S+]3CCCC3C2N(Cc2ccccc2)C1=O
Studies:	Available studies (via RefMet name)

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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