Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37076
Common Name:	Deoxyadenosine
Systematic Name:	(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
RefMet Name:	Deoxyadenosine
Synonyms:	[PubChem Synonyms]
Exact Mass:	251.1018 (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:	C10H13N5O3
InChIKey:	OLXZPDWKRNYJJZ-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]1n1cnc2c(N)ncnc12)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	13730
CHEBI ID:	17256
HMDB ID:	HMDB0000101
KEGG ID:	C00559
Chemspider ID:	13135
METLIN ID:	3382
MetaCyc ID:	DEOXYADENOSINE
NP-MRD ID(NMR):	NP0000617
Marine Natural Products DB:	CMNPD975
Plant Metabolite Hub(Pmhub):	MS000000142

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