Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2747
Common Name:	18-oxo-Resolvin E1
Systematic Name:	18-oxo-5S,12R-dihydroxy-6Z,8E,10E,14Z,16E-eicosapentaenoic acid
RefMet Name:	18-Oxo-Resolvin E1
Synonyms:	18-oxo-RvE1 [PubChem Synonyms]
Exact Mass:	348.1937 (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:	C20H28O5
InChIKey:	CMOJNYRANQREGD-IJDHQMKWSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Hydroxy/hydroperoxyeicosapentaenoic acids [FA0307]
SMILES:	CCC(=O)/C=C/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	25242251
LIPID MAPS ID:	LMFA03140012
CHEBI ID:	131617

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