Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	48972
Common Name:	Butyl octadecanoate
Systematic Name:	butyl octadecanoate
RefMet Name:	Butyl octadecanoate
Synonyms:	[PubChem Synonyms]
Exact Mass:	340.3341 (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:	C22H44O2
InChIKey:	ULBTUVJTXULMLP-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Wax diesters [FA0702]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCCCCCCCCCCCCCCC(=O)OCCCC
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	31278
LIPID MAPS ID:	LMFA07010795
CHEBI ID:	85983
HMDB ID:	HMDB0040290
Chemspider ID:	29018

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