Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	48436
Common Name:	Wybutoxine
Systematic Name:	methyl 4-{4,6-dimethyl-9-oxo-1H,4H,9H-imidazo[1,2-a]purin-7-yl}-3-hydroperoxy-2-[(methoxycarbonyl)amino]butanoate
RefMet Name:	Wybutoxine
Synonyms:	[PubChem Synonyms]
Exact Mass:	408.1393 (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:	C16H20N6O7
InChIKey:	FRYWGCQTDZARGT-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Alpha amino acid esters [C0000394]
SMILES:	Cc1c(CC(C(C(=O)OC)NC(=O)OC)OO)n2c(=O)c3c(nc[nH]3)n(C)c2n1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	193232
HMDB ID:	HMDB0039126
Chemspider ID:	167683
Plant Metabolite Hub(Pmhub):	MS000032723

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