Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	605
Common Name:	8,12,16,19-docosatetraenoic acid
Systematic Name:	8,12,16,19-docosatetraenoic acid
RefMet Name:	8,12,16,19-Docosatetraenoic acid
Synonyms:	8, 12, 16, 19 (20)-docosatetraenoic acid; C22:4n-3,6,10,14 [PubChem Synonyms]
Exact Mass:	332.2715 (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:	C22H36O2
InChIKey:	SGTUDMPUJCDZHD-RDQFZKTJSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Unsaturated fatty acids [FA0103]
SMILES:	CC/C=C/C/C=C/CC/C=C/CC/C=C/CCCCCCC(=O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	5282845
LIPID MAPS ID:	LMFA01030179

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