Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201161
Common Name:	Thionin
Systematic Name:	(7-aminophenothiazin-3-ylidene)ammonium;chloride
RefMet Name:	Thionin
Synonyms:	Thionine; Thionine Chloride [PubChem Synonyms]
Exact Mass:	263.0284 (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:	C12H10ClN3S
InChIKey:	PVPBBTJXIKFICP-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Benzothiazines
ClassyFire direct parent:	Benzothiazines
MoNA MS spectra:	View MS spectra
SMILES:	c1cc2c(cc1=[NH2+])sc1cc(ccc1n2)N.[Cl-]
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	65043
CHEBI ID:	52295
Chemspider ID:	14039932

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