Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	39102
Common Name:	9(S)-HPODE
Systematic Name:	(10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	312.2301 (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:	C18H32O4
InChIKey:	JGUNZIWGNMQSBM-ZJHFMPGASA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCC/C=CC=CC(CCCCCCCC(=O)O)OO
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	6439847
HMDB ID:	HMDB0006940
KEGG ID:	C14827
Chemspider ID:	4944227
Plant Metabolite Hub(Pmhub):	MS000008771

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