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
ClassyFire class:	Diazines
ClassyFire subclass:	Pyrazinium compounds
ClassyFire direct parent:	Pyrazinium compounds
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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External database links:

PubChem CID:	3083664
CHEBI ID:	71599
Natural Products Atlas ID:	NP012181
Plant Metabolite Hub(Pmhub):	MS000027970

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.