Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87209
Common Name:	13-HpODE
Systematic Name:	(9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoic acid
RefMet Name:	13-HpODE
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:	JDSRHVWSAMTSSN-BSZOFBHHSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CCCCCC(/C=C/C=C\CCCCCCCC(=O)O)OO
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	6437847
CHEBI ID:	91272
KEGG ID:	C04717
Chemspider ID:	4942368
Plant Metabolite Hub(Pmhub):	MS000008750

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