Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	4741
Common Name:	7,11-Dimethyl-3-methylene-1,6E,10-dodecatriene
Systematic Name:	7,11-Dimethyl-3-methylene-1,6E,10-dodecatriene
Synonyms:	[PubChem Synonyms]
Exact Mass:	204.1878 (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:	C15H24
InChIKey:	JSNRRGGBADWTMC-NTCAYCPXSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Hydrocarbons [FA11]
Massbank MS spectra:	View MS spectra
SMILES:	C=CC(=C)CC/C=C(C)/CCC=C(C)C
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281517
LIPID MAPS ID:	LMFA11000040
CHEBI ID:	10418
HMDB ID:	HMDB0062763
KEGG ID:	C09666
MetaCyc ID:	CPD-8239
Natural Products Atlas ID:	NP013150
Plant Metabolite Hub(Pmhub):	MS000020917

Calculated physicochemical properties (?):

Heavy Atoms:	15
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	7
van der Waals Molecular volume:	257.50 Å3 molecule-1
Toplogical Polar Sufrace Area:	0.00 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	0
logP:	5.20
Molar Refractivity:	70.99
Fraction sp3 Carbons:	0.47
sp3 Carbons:	7

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