Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87197
Common Name:	1,3-Glyceryl dinitrate
Systematic Name:	(2-hydroxy-3-nitrooxy-propyl) nitrate
RefMet Name:	1,3-Glyceryldinitrate
Synonyms:	1,3-Dinitroglycerin [PubChem Synonyms]
Exact Mass:	182.0175 (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:	C3H6N2O7
InChIKey:	ASIGVDLTBLZXNC-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organic oxoanionic compounds [C0000463]
ClassyFire subclass:	Organic nitrates [C0000395]
ClassyFire direct parent:	Alkyl nitrates [C0004091]
SMILES:	C(C(CO[N+](=O)[O-])O)O[N+](=O)[O-]
Studies:	Available studies (via RefMet name)

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PubChem CID:	12200
CHEBI ID:	18921
HMDB ID:	HMDB0244171
Chemspider ID:	11700

Calculated physicochemical properties:

No data available

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