Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	795
Common Name:	Bishomo-alpha-linolenic acid
Systematic Name:	11Z,14Z,17Z-eicosatrienoic acid
RefMet Name:	ETrE(11Z,14Z,17Z)
Synonyms:	C20:3n-3,6,9; ETrE(11Z, 14Z, 17Z); Dihomolinolenic acid [PubChem Synonyms]
Exact Mass:	306.2559 (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:	C20H34O2
InChIKey:	AHANXAKGNAKFSK-PDBXOOCHSA-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\CCCCCCCCCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5312529
LIPID MAPS ID:	LMFA01030378
CHEBI ID:	53460
HMDB ID:	HMDB0060039
KEGG ID:	C16522
Plant Metabolite Hub(Pmhub):	MS000006328

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