Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	65798
Common Name:	Pulcherriminic acid
Systematic Name:	3,6-diisobutylpyrazine-2,5-diol 1,4-dioxide
RefMet Name:	Pulcherriminic acid
Synonyms:	2,5-Diisobutyl-3,6-dihydroxy-pyrazine-1,4-dioxide [PubChem Synonyms]
Exact Mass:	256.1423 (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:	C12H20N2O4
InChIKey:	WXWWNANFOZVVLD-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazines [C0001346]
ClassyFire subclass:	Pyrazinium compounds [C0003361]
ClassyFire direct parent:	Pyrazinium compounds [C0003361]
SMILES:	CC(C)Cc1c([n+](c(CC(C)C)c([n+]1[O-])O)[O-])O
Studies:	Available studies (via RefMet name)

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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