Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87092
Common Name:	8-Oxo-2'-deoxyadenosine
Systematic Name:	6-amino-9-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7H-purin-8-one
RefMet Name:	8-Oxo-2'-deoxyadenosine
Synonyms:	8-Oxo-dA [PubChem Synonyms]
Exact Mass:	267.0968 (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:	C10H13N5O4
InChIKey:	NDWAUKFSFFRGLF-KVQBGUIXSA-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]
MoNA MS spectra:	View MS spectra
SMILES:	C1[C@@H]([C@@H](CO)O[C@H]1n1c2c(c(N)ncn2)[nH]c1=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11000013
HMDB ID:	HMDB0247147
Chemspider ID:	111224
Plant Metabolite Hub(Pmhub):	MS000008034

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