Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37058
Common Name:	Deoxyinosine
Systematic Name:	9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-ol
RefMet Name:	Deoxyinosine
Synonyms:	[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:	VGONTNSXDCQUGY-RRKCRQDMSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Purine nucleosides [C0000479]
ClassyFire subclass:	Purine 2'-deoxyribonucleosides [C0002177]
ClassyFire direct parent:	Purine 2'-deoxyribonucleosides [C0002177]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C1[C@@H]([C@@H](CO)O[C@H]1n1cnc2c1nc[nH]c2=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135398593
CHEBI ID:	28997
HMDB ID:	HMDB0000071
KEGG ID:	C05512
Chemspider ID:	58569
METLIN ID:	3383
BMRB ID:	bmse000942
MetaCyc ID:	DEOXYINOSINE
NP-MRD ID(NMR):	NP0000903
Plant Metabolite Hub(Pmhub):	MS000000831

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