Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	4256
Common Name:	(E)-3,7-Dimethyl-2,6-octadienyl formate
Systematic Name:	(E)-3,7-Dimethyl-2,6-octadienyl formate
Synonyms:	WE(8:2(2E,6E)(3Me,7Me)/1:0) [PubChem Synonyms]
Exact Mass:	182.1307 (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:	C11H18O2
InChIKey:	FQMZVFJYMPNUCT-YRNVUSSQSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Wax monoesters [FA0701]
Massbank MS spectra:	View MS spectra
SMILES:	CC(=CCC/C(=C/COC=O)/C)C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5282109
LIPID MAPS ID:	LMFA07010611
CHEBI ID:	31648
KEGG ID:	C12294
Plant Metabolite Hub(Pmhub):	MS000022985

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	6
van der Waals Molecular volume:	208.52 Å3 molecule-1
Toplogical Polar Sufrace Area:	26.30 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	3.14
Molar Refractivity:	54.93
Fraction sp3 Carbons:	0.55
sp3 Carbons:	6

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