Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	4738
Common Name:	(E)-4,8-Dimethyl-1,3,7-nonatriene
Systematic Name:	4,8-Dimethyl-1,3E,7-nonatriene
Synonyms:	[PubChem Synonyms]
Exact Mass:	150.1409 (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:	C11H18
InChIKey:	LUKZREJJLWEWQM-YRNVUSSQSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Hydrocarbons [FA11]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C=C/C=C(C)/CCC=C(C)C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6427110
LIPID MAPS ID:	LMFA11000037
CHEBI ID:	60158
HMDB ID:	HMDB0035792
Chemspider ID:	4932528
MetaCyc ID:	CPD-8844
Natural Products Atlas ID:	NP013284
NP-MRD ID(NMR):	NP0006779
Plant Metabolite Hub(Pmhub):	MS000130021

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	190.94 Å3 molecule-1
Toplogical Polar Sufrace Area:	0.00 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	0
logP:	3.87
Molar Refractivity:	52.62
Fraction sp3 Carbons:	0.45
sp3 Carbons:	5

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