Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	73598
Common Name:	Hexadecylamine
Systematic Name:	1-Aminohexadecane
RefMet Name:	1-Hexadecylamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	241.2769 (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:	C16H35N
InChIKey:	FJLUATLTXUNBOT-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls
LIPID MAPS mainclass:	Fatty amines
LIPID MAPS subclass:	Monoalkylamines
SMILES:	CCCCCCCCCCCCCCCCN
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8926
CHEBI ID:	165594
HMDB ID:	HMDB0243891
EPA CompTox DB:	DTXCID805390
Plant Metabolite Hub(Pmhub):	MS000237353

Calculated physicochemical properties (?):

Heavy Atoms:	17
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	14
van der Waals Molecular volume:	296.36 Å3 molecule-1
Toplogical Polar Sufrace Area:	26.02 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	0
logP:	5.71
Molar Refractivity:	79.86
Fraction sp3 Carbons:	1.00
sp3 Carbons:	16

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