Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	582
Common Name:	alpha-linolenic acid
Systematic Name:	9Z,12Z,15Z-octadecatrienoic acid
RefMet Name:	alpha-Linolenic acid
Synonyms:	cis-9, cis-12, cis-15-octadecatrienoic acid; C18:3n-3,6,9 [PubChem Synonyms]
Exact Mass:	278.2246 (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:	C18H30O2
InChIKey:	DTOSIQBPPRVQHS-PDBXOOCHSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Unsaturated fatty acids [FA0103]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC/C=CC/C=CC/C=CCCCCCCCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280934
LIPID MAPS ID:	LMFA01030152
CHEBI ID:	27432
HMDB ID:	HMDB0001388
KEGG ID:	C06427
Chemspider ID:	4444437
METLIN ID:	6208
MetaCyc ID:	LINOLENIC_ACID
NP-MRD ID(NMR):	NP0000694
Plant Metabolite Hub(Pmhub):	MS000004430

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