Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	3834
Common Name:	3,7-Dimethyl-2E,6-octadienyl acetate
Systematic Name:	3,7-Dimethyl-2E,6-octadienyl acetate
RefMet Name:	3,7-Dimethyl-2E,6-octadienyl acetate
Synonyms:	[PubChem Synonyms]
Exact Mass:	196.1463 (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:	C12H20O2
InChIKey:	HIGQPQRQIQDZMP-DHZHZOJOSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Wax monoesters [FA0701]
MoNA MS spectra:	View MS spectra
SMILES:	CC(=CCC/C(=C/COC(=O)C)/C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1549026
LIPID MAPS ID:	LMFA07010189
CHEBI ID:	5331
HMDB ID:	HMDB0035157
KEGG ID:	C09861
MetaCyc ID:	CPD-9758
Plant Metabolite Hub(Pmhub):	MS000008305

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