Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56736
Common Name:	Zebularine
Systematic Name:	1-beta-D-ribofuranosylpyrimidin-2(1H)-one
Synonyms:	1-beta-D-ribofuranosyl-2(1H)-pyrimidinone; Zebularine; pyrimidin-2-one beta-D-ribofuranoside; pyrimidin-2-one beta-ribofuranoside; pyrimidin-2-one ribonucleoside [PubChem Synonyms]
Exact Mass:	228.0746 (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:	C9H12N2O5
InChIKey:	RPQZTTQVRYEKCR-WCTZXXKLSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Pyrimidine nucleosides [C0000480]
ClassyFire subclass:	Pyrimidine nucleosides [C0000480]
ClassyFire direct parent:	Aromatic heteromonocyclic compounds
SMILES:	c1cnc(=O)n(c1)[C@H]1[C@@H]([C@@H]([C@@H](CO)O1)O)O
Studies:	Available studies(via PubChem CID)

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PubChem CID:	100016
CHEBI ID:	46938

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