Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37654
Common Name:	Dyspropterin
Systematic Name:	1-(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)propane-1,2-dione
Synonyms:	[PubChem Synonyms]
Exact Mass:	237.0862 (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:	C9H11N5O3
InChIKey:	WBJZXBUVECZHCE-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pteridines and derivatives [C0000109]
ClassyFire subclass:	Pterins and derivatives [C0000110]
ClassyFire direct parent:	Pterins and derivatives [C0000110]
SMILES:	CC(=O)C(=O)C1CNc2c(c(=O)[nH]c(N)n2)N1
Studies:	-

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External database links:

PubChem CID:	135398695
CHEBI ID:	17804
HMDB ID:	HMDB0001195
KEGG ID:	C03684
Chemspider ID:	114280
METLIN ID:	6071
MetaCyc ID:	6-PYRUVOYL-5678-TETRAHYDROPTERIN
Plant Metabolite Hub(Pmhub):	MS000018037

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