Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37780
Common Name:	2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine
Systematic Name:	1-(2-amino-7,8-dihydroxy-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)propane-1,2-dione
RefMet Name:	2-Amino-4-oxo-6-(1',2'-dioxoprolyl)-7,8-dihydroxypteridine
Synonyms:	[PubChem Synonyms]
Exact Mass:	267.0604 (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:	C9H9N5O5
InChIKey:	QBHQZPRDJMYEDG-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)C1=Nc2c(nc(N)[nH]c2=O)N(C1O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	135532281
HMDB ID:	HMDB0001410
KEGG ID:	C05255
Chemspider ID:	389496

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