Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	130623
Common Name:	Methyl (9Z,12Z)-Octadeca-9,12-Dienoate
Systematic Name:	methyl (9Z,12Z)-octadeca-9,12-dienoate
Synonyms:	[PubChem Synonyms]
Exact Mass:	294.2559 (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:	C19H34O2
InChIKey:	WTTJVINHCBCLGX-NQLNTKRDSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
ClassyFire class:	Fatty Acyls [C0003909]
ClassyFire subclass:	Lineolic acids and derivatives [C0000504]
Massbank MS spectra:	View MS spectra
SMILES:	CCCCC/C=CC/C=CCCCCCCCC(=O)OC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5284421
HMDB ID:	HMDB0034381
CHEMBL ID:	CHEMBL3183866
Plant Metabolite Hub(Pmhub):	MS000142975

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