Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	4704
Common Name:	Colneleic acid
Systematic Name:	9-[1'E,3'Z-dien-1'-yloxy]-non-8E-enoic acid
RefMet Name:	Colneleic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	294.2195 (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:	C18H30O3
InChIKey:	HHZKKFXQEIBVEV-CXXUKANQSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty ethers [FA10]
SMILES:	CCCCC/C=CC=CO/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:	6441681
LIPID MAPS ID:	LMFA10000001
CHEBI ID:	60956
HMDB ID:	HMDB0030995
Chemspider ID:	4945820
Plant Metabolite Hub(Pmhub):	MS000016724

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	14
van der Waals Molecular volume:	335.77 Å3 molecule-1
Toplogical Polar Sufrace Area:	46.53 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	3
logP:	5.59
Molar Refractivity:	87.98
Fraction sp3 Carbons:	0.61
sp3 Carbons:	11

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