Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	3052
Common Name:	16(17)-EpDPE
Systematic Name:	(+/-)-16(17)-epoxy-4Z,7Z,10Z,13Z,19Z-docosapentaenoic acid
RefMet Name:	16(17)-EpDPE
Synonyms:	[PubChem Synonyms]
Exact Mass:	344.2351 (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:	C22H32O3
InChIKey:	BCTXZWCPBLWCRV-ZYADFMMDSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Docosanoids [FA04]
SMILES:	CC/C=C\CC1C(C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O)O1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	14392758
LIPID MAPS ID:	LMFA04000037
CHEBI ID:	72855
HMDB ID:	HMDB0013621
Chemspider ID:	21466945
Plant Metabolite Hub(Pmhub):	MS000243812

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