Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	823
Common Name:	13,16,19-docosatrienoic acid
Systematic Name:	13,16,19-docosatrienoic acid
RefMet Name:	13,16,19-Docosatrienoic acid
Synonyms:	C22:3n-3,6,9 [PubChem Synonyms]
Exact Mass:	334.2872 (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:	C22H38O2
InChIKey:	WBBQTNCISCKUMU-IUQGRGSQSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Unsaturated fatty acids [FA0103]
MoNA MS spectra:	View MS spectra
SMILES:	CC/C=C/C/C=C/C/C=C/CCCCCCCCCCCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5312556
LIPID MAPS ID:	LMFA01030407
CHEBI ID:	80549
HMDB ID:	HMDB0244522
KEGG ID:	C16534
Plant Metabolite Hub(Pmhub):	MS000004434

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