Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71799
Common Name:	n-Butyl Oleate
Systematic Name:	(Z)-octadec-9-enoic acid butyl ester
RefMet Name:	N-Butyl Oleate
Synonyms:	[PubChem Synonyms]
Exact Mass:	338.3180 (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:	C22H42O2
InChIKey:	WIBFFTLQMKKBLZ-SEYXRHQNSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Wax diesters [FA0702]
Massbank MS spectra:	View MS spectra
SMILES:	CCCCOC(=O)CCCCCCC/C=C\CCCCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5354342
LIPID MAPS ID:	LMFA07010975
CHEBI ID:	82946
HMDB ID:	HMDB0062659

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	19
van der Waals Molecular volume:	401.46 Å3 molecule-1
Toplogical Polar Sufrace Area:	26.30 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	7.65
Molar Refractivity:	105.81
Fraction sp3 Carbons:	0.86
sp3 Carbons:	19

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