Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	774
Common Name:	Stearidonic acid
Systematic Name:	6Z,9Z,12Z,15Z-octadecatetraenoic acid
RefMet Name:	Stearidonic acid
Synonyms:	Moroctic acid; C18:4n-3,6,9,12 [PubChem Synonyms]
Exact Mass:	276.2089 (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:	C18H28O2
InChIKey:	JIWBIWFOSCKQMA-LTKCOYKYSA-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
SMILES:	CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5312508
LIPID MAPS ID:	LMFA01030357
CHEBI ID:	32389
HMDB ID:	HMDB0006547
KEGG ID:	C16300
Chemspider ID:	4471933
Plant Metabolite Hub(Pmhub):	MS000009765

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