Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	126879
Common Name:	Ethyl Linoleate
Systematic Name:	ethyl (9Z,12Z)-octadeca-9,12-dienoate
Synonyms:	[PubChem Synonyms]
Exact Mass:	308.2715 (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:	C20H36O2
InChIKey:	FMMOOAYVCKXGMF-MURFETPASA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
ClassyFire class:	Fatty Acyls [C0003909]
ClassyFire subclass:	Lineolic acids and derivatives [C0000504]
SMILES:	CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	16
van der Waals Molecular volume:	364.22 Å3 molecule-1
Toplogical Polar Sufrace Area:	26.3 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	6.65
Molar Refractivity:	96.48
Fraction sp3 Carbons:	0.75
sp3 Carbons:	15

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