Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44205
Common Name:	5-Hydroxyisourate
Systematic Name:	5-hydroxy-2,3,5,6,7,8-hexahydro-1H-purine-2,6,8-trione
RefMet Name:	5-Hydroxyisouric acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	184.0233 (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:	C5H4N4O4
InChIKey:	LTQYPAVLAYVKTK-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Imidazopyrimidines
ClassyFire subclass:	Purines and purine derivatives
ClassyFire direct parent:	Xanthines
SMILES:	C12=NC(=O)NC(=O)C1(NC(=O)N2)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	250388
CHEBI ID:	18072
HMDB ID:	HMDB0030097
KEGG ID:	C11821
Chemspider ID:	219288
MetaCyc ID:	5-HYDROXYISOURATE
EPA CompTox DB:	DTXCID60951322
Plant Metabolite Hub(Pmhub):	MS000022605

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.