Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49288
Common Name:	Dibutyl decanedioate
Systematic Name:	1,10-dibutyl decanedioate
RefMet Name:	Dibutyl decanedioate
Synonyms:	[PubChem Synonyms]
Exact Mass:	314.2457 (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:	C18H34O4
InChIKey:	PYGXAGIECVVIOZ-UHFFFAOYSA-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)CCCCCCCCC(=O)OCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7986
CHEBI ID:	165632
HMDB ID:	HMDB0041220
Chemspider ID:	13837584
EPA CompTox DB:	DTXCID9021847
Plant Metabolite Hub(Pmhub):	MS000002051

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