Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	3432
Common Name:	(E,E)-2,4-Octadienal
Systematic Name:	2,4-octadienal
RefMet Name:	(E,E)-2,4-Octadienal
Synonyms:	[PubChem Synonyms]
Exact Mass:	124.0888 (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:	C8H12O
InChIKey:	DVVATNQISMINCX-YTXTXJHMSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty aldehydes [FA06]
SMILES:	CCC/C=C/C=C/C=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5283329
LIPID MAPS ID:	LMFA06000034
CHEBI ID:	165523
HMDB ID:	HMDB0031686
Chemspider ID:	4446450
Plant Metabolite Hub(Pmhub):	MS000069624

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