Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43033
Common Name:	Nitroglycerin
Systematic Name:	2,3-bis(nitrooxy)propyl nitrate
RefMet Name:	Nitroglycerin
Synonyms:	[PubChem Synonyms]
Exact Mass:	227.0026 (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:	C3H5N3O9
InChIKey:	SNIOPGDIGTZGOP-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[N+](=O)[O-])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:	4510
CHEBI ID:	28787
HMDB ID:	HMDB0014865
KEGG ID:	C07455
Chemspider ID:	4354
MetaCyc ID:	CPD-143
Plant Metabolite Hub(Pmhub):	MS000019550

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