Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	4838
Common Name:	6Z,9Z,20-Heneicosatriene
Systematic Name:	6Z,9Z,20-Heneicosatriene
RefMet Name:	6Z,9Z,20-Heneicosatriene
Synonyms:	[PubChem Synonyms]
Exact Mass:	290.2974 (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:	C21H38
InChIKey:	JEADKAHJFBCEDU-MLWYYCKJSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Hydrocarbons [FA11]
SMILES:	C=CCCCCCCCCC/C=CC/C=CCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	56936112
LIPID MAPS ID:	LMFA11000137
CHEBI ID:	165740

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	16
van der Waals Molecular volume:	363.94 Å3 molecule-1
Toplogical Polar Sufrace Area:	0.00 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	0
logP:	7.77
Molar Refractivity:	98.79
Fraction sp3 Carbons:	0.71
sp3 Carbons:	15

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