Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	564
Common Name:	13,16-docosadienoic acid
Systematic Name:	13,16-docosadienoic acid
RefMet Name:	13,16-Docosadienoic acid
Synonyms:	C22:2n-6,9 [PubChem Synonyms]
Exact Mass:	336.3028 (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:	C22H40O2
InChIKey:	HVGRZDASOHMCSK-AVQMFFATSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Unsaturated fatty acids [FA0103]
SMILES:	CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5282807
LIPID MAPS ID:	LMFA01030132
CHEBI ID:	145970
HMDB ID:	HMDB0244521

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