Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42740
Common Name:	Thiethylperazine
Systematic Name:	2-(ethylsulfanyl)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine
RefMet Name:	Thiethylperazine
Synonyms:	[PubChem Synonyms]
Exact Mass:	399.1803 (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:	C22H29N3S2
InChIKey:	XCTYLCDETUVOIP-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzothiazines [C0000309]
ClassyFire subclass:	Phenothiazines [C0000310]
ClassyFire direct parent:	Phenothiazines [C0000310]
Massbank MS spectra:	View MS spectra
SMILES:	CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5440
CHEBI ID:	9544
HMDB ID:	HMDB0014516
KEGG ID:	C07132
Chemspider ID:	5245
EPA CompTox DB:	DTXCID403651
Plant Metabolite Hub(Pmhub):	MS000004570

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