Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1258
Common Name:	methyl-10-hydroperoxy-8E,12Z,15Z-octadecatrienoate
Systematic Name:	methyl-10-hydroperoxy-8E,12Z,15Z-octadecatrienoate
Synonyms:	[PubChem Synonyms]
Exact Mass:	324.2301 (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:	C19H32O4
InChIKey:	JZABNNCYXIODDU-UNABKFHLSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Hydroperoxy fatty acids [FA0104]
SMILES:	CC/C=CC/C=CCC(/C=C/CCCCCCC(=O)OC)OO
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	5282873
LIPID MAPS ID:	LMFA01040038

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