Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45585
Common Name:	trans-2-trans-4-Nonadiene
Systematic Name:	dodeca-5,7-diene
RefMet Name:	trans-2-trans-4-Nonadiene
Synonyms:	[PubChem Synonyms]
Exact Mass:	166.1722 (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:	C12H22
InChIKey:	ZARLDNIZTZBEDV-WGDLNXRISA-N
ClassyFire superclass:	Hydrocarbons [C0002837]
ClassyFire class:	Unsaturated hydrocarbons [C0004475]
ClassyFire subclass:	Olefins [C0002838]
ClassyFire direct parent:	Alkadienes [C0001019]
SMILES:	CCCCC=CC=CCCCC
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5358327
HMDB ID:	HMDB0032537
Chemspider ID:	4513481

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