Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42994
Common Name:	Thioridazine
Systematic Name:	10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine
Synonyms:	[PubChem Synonyms]
Exact Mass:	370.1537 (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:	C21H26N2S2
InChIKey:	KLBQZWRITKRQQV-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzothiazines [C0000309]
ClassyFire subclass:	Phenothiazines [C0000310]
ClassyFire direct parent:	Phenothiazines [C0000310]
MoNA MS spectra:	View MS spectra
SMILES:	CN1CCCCC1CCN1c2ccccc2Sc2ccc(cc12)SC
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5452
CHEBI ID:	9566
HMDB ID:	HMDB0014817
Chemspider ID:	5253
EPA CompTox DB:	DTXCID403656
Plant Metabolite Hub(Pmhub):	MS000001586

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