Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51208
Common Name:	Nebularine
Systematic Name:	9-(beta-D-ribofuranosyl)-9H-purine
RefMet Name:	Nebularine
Synonyms:	N-D-ribosylpurine [PubChem Synonyms]
Exact Mass:	252.0859 (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:	C10H12N4O4
InChIKey:	MRWXACSTFXYYMV-FDDDBJFASA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Purine nucleosides [C0000479]
ClassyFire subclass:	Purine nucleosides [C0000479]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	c1c2c(ncn1)n(cn2)[C@H]1[C@@H]([C@@H]([C@@H](CO)O1)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	68368
CHEBI ID:	18255
HMDB ID:	HMDB0029956
KEGG ID:	C01736
Plant Metabolite Hub(Pmhub):	MS000009737

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