Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56068
Common Name:	Tributylamine
Systematic Name:	N,N-dibutylbutan-1-amine
RefMet Name:	Tributylamine
Synonyms:	N,N-Dibutyl-1-butanamine; Tri-n-butylamine; Tris[N-butylamine] [PubChem Synonyms]
Exact Mass:	185.2143 (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:	C12H27N
InChIKey:	IMFACGCPASFAPR-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Amines [C0002449]
ClassyFire direct parent:	Trialkylamines [C0002239]
Massbank MS spectra:	View MS spectra
SMILES:	CCCCN(CCCC)CCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7622
CHEBI ID:	38905
HMDB ID:	HMDB0259165
EPA CompTox DB:	DTXCID406183
Plant Metabolite Hub(Pmhub):	MS000002863

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