Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55000
Common Name:	Quinomethionate
Systematic Name:	6-methyl[1,3]dithiolo[4,5-b]quinoxalin-2-one
RefMet Name:	Quinomethionate
Synonyms:	6-Methyl-2,3-quinoxalinedithiol cyclic S,S-dithiocarbonate; 6-methyl-2,3-quinoxalinedithiol cyclic dithiocarbonate; Chinomethionat; Quinomethionate; S,S-(6-methylquinoxaline-2,3-diyl) dithiocarbonate; chinomethionate; oxythioquinox [PubChem Synonyms]
Exact Mass:	233.9922 (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:	C10H6N2OS2
InChIKey:	FBQQHUGEACOBDN-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazanaphthalenes [C0004788]
ClassyFire subclass:	Benzodiazines [C0004789]
ClassyFire direct parent:	Quinoxalines [C0000486]
SMILES:	Cc1ccc2c(c1)nc1c(n2)sc(=O)s1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	17109
CHEBI ID:	34620
KEGG ID:	C14514
Plant Metabolite Hub(Pmhub):	MS000023771

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