Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1883
Common Name:	10-Nitrolinoleic acid
Systematic Name:	10-nitro,9Z,12Z-octadecadienoic acid
RefMet Name:	10-Nitrolinoleic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	325.2253 (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:	C18H31NO4
InChIKey:	LELVHAQTWXTCLY-XYWKCAQWSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Nitro fatty acids [FA0112]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCC/C=C\C/C(=C\CCCCCCCC(=O)O)/[N+](=O)[O-]
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5282259
LIPID MAPS ID:	LMFA01120001
CHEBI ID:	34125
HMDB ID:	HMDB0005049
KEGG ID:	C13800
Chemspider ID:	4445433
Plant Metabolite Hub(Pmhub):	MS000006109

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