Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45093
Common Name:	Dithianon
Systematic Name:	5,10-dioxo-5H,10H-naphtho[2,3-b][1,4]dithiine-2,3-dicarbonitrile
RefMet Name:	Dithianon
Synonyms:	[PubChem Synonyms]
Exact Mass:	295.9714 (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:	C14H4N2O2S2
InChIKey:	PYZSVQVRHDXQSL-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Naphthalenes [C0000023]
ClassyFire subclass:	Naphthalenes [C0000023]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	c1ccc2c(c1)c(=O)c1=c(c2=O)sc(C#N)c(C#N)s1
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	18771
CHEBI ID:	81842
HMDB ID:	HMDB0031780
KEGG ID:	C18574
Chemspider ID:	17724
EPA CompTox DB:	DTXCID6020270
Plant Metabolite Hub(Pmhub):	MS000026626

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