Metabolomics Structure Database

 
MW REGNO: 43264
Common Name:Isosorbide Mononitrate
Systematic Name:(3R,3aS,6S,6aR)-6-hydroxy-hexahydrofuro[3,2-b]furan-3-yl nitrate
RefMet Name:Isosorbide Mononitrate
Synonyms: [PubChem Synonyms]
Exact Mass:
191.0430 (neutral)    Calculate m/z:
Formula:C6H9NO6
InChIKey:YWXYYJSYQOXTPL-SLPGGIOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Furofurans [C0001816]
ClassyFire subclass:Isosorbides [C0001987]
ClassyFire direct parent:Isosorbides [C0001987]
SMILES:C1[C@@H]([C@@H]2[C@@H]([C@@H](CO2)O[N+](=O)[O-])O1)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:27661
CHEBI ID:6062
HMDB ID:HMDB0015155
KEGG ID:C07714
Chemspider ID:25736
Plant Metabolite Hub(Pmhub):MS000019643

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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