Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2071
Common Name:	13S-HpODE
Systematic Name:	13S-hydroperoxy-9Z,11E-octadecadienoic acid
RefMet Name:	13S-HpODE
Synonyms:	13-HpODE [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-IRQZEAMPSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Octadecanoids [FA02]
LIPID MAPS subclass:	Other Octadecanoids [FA0200]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280720
LIPID MAPS ID:	LMFA02000034
CHEBI ID:	15655
HMDB ID:	HMDB0003871
KEGG ID:	C04717
Chemspider ID:	4444304
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