Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43158
Common Name:	Isosorbide Dinitrate
Systematic Name:	(3R,3aS,6S,6aS)-6-(nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl nitrate
RefMet Name:	Isosorbide Dinitrate
Synonyms:	[PubChem Synonyms]
Exact Mass:	236.0281 (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:	C6H8N2O8
InChIKey:	MOYKHGMNXAOIAT-JGWLITMVSA-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[N+](=O)[O-]
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6883
CHEBI ID:	6061
HMDB ID:	HMDB0015021
KEGG ID:	C07456
Chemspider ID:	6619
Plant Metabolite Hub(Pmhub):	MS000019551

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