Metabolomics Structure Database

 
MW REGNO: 43193
Common Name:Azacitidine
Systematic Name:4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydro-1,3,5-triazin-2-one
RefMet Name:Azacitidine
Synonyms: [PubChem Synonyms]
Exact Mass:
244.0808 (neutral)    Calculate m/z:
Formula:C8H12N4O5
InChIKey:NMUSYJAQQFHJEW-KVTDHHQDSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:Glycosylamines [C0002203]
SMILES:C([C@@H]1[C@H]([C@H]([C@H](n2cnc(N)nc2=O)O1)O)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:9444
CHEBI ID:2038
HMDB ID:HMDB0015063
KEGG ID:C11262
Chemspider ID:9072
Plant Metabolite Hub(Pmhub):MS000000841

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

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