Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	47172
Common Name:	(3E,6E)-alpha-Farnesene
Systematic Name:	(3E,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene
RefMet Name:	(3E,6E)-alpha-Farnesene
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:	CXENHBSYCFFKJS-VDQVFBMKSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C=C/C(=C/C/C=C(C)/CCC=C(C)C)/C
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5281516
CHEBI ID:	10280
HMDB ID:	HMDB0036065
KEGG ID:	C09665
Chemspider ID:	4444849
MetaCyc ID:	CPD-8764
Natural Products Atlas ID:	NP003515
Plant Metabolite Hub(Pmhub):	MS000021346

Calculated physicochemical properties (?):

Heavy Atoms:	15
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	6
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