Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	4705
Common Name:	Colnelenic acid
Systematic Name:	9-[1'E,3'Z,6'Z-trien-1'-yloxy]-non-8E-enoic acid
RefMet Name:	Colnelenic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	292.2038 (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:	C18H28O3
InChIKey:	OYKAXBUWOIRLGF-VMBRNALUSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty ethers [FA10]
SMILES:	CC/C=C\C/C=C\C=C\O/C=C/CCCCCCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6441679
LIPID MAPS ID:	LMFA10000002
CHEBI ID:	60959
HMDB ID:	HMDB0030996
KEGG ID:	C16320
Chemspider ID:	4945818
Plant Metabolite Hub(Pmhub):	MS000025064

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