Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	3069
Common Name:	14S,21R-diHDHA
Systematic Name:	14S,21R-dihydroxy-4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoic acid
RefMet Name:	14S,21R-diHDHA
Synonyms:	[PubChem Synonyms]
Exact Mass:	360.2301 (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:	C22H32O4
InChIKey:	FRJZMMUVPROLHN-KZPAZRNKSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Docosanoids [FA04]
SMILES:	C[C@H](/C=CC/C=CC[C@@H](/C=C/C=CC/C=CC/C=CCCC(=O)O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	52921995
LIPID MAPS ID:	LMFA04000055
CHEBI ID:	137354

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