Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	156127
Common Name:	Mar1n-3 DPA
Systematic Name:	7R,14S-dihydroxy-8E,10E,12Z,16Z,19Z-docosapentaenoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	362.2457 (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:	C22H34O4
InChIKey:	QWOUVGWCGKEVEB-NEVPTXAHSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Docosanoids [FA04]
LIPID MAPS subclass:	Other Docosanoids [FA0400]
SMILES:	CC/C=C\C/C=C\C[C@@H](/C=C\C=C\C=C\[C@@H](CCCCCC(=O)O)O)O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	132472313
LIPID MAPS ID:	LMFA04000098

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