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
ClassyFire class:	Pyrimidine nucleosides
ClassyFire subclass:	Pyrimidine nucleosides
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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All Database Links Calculated Properties Human Pathways

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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
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.