Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	4493
Common Name:	Stearamide
Systematic Name:	Octadecanamide
RefMet Name:	Stearamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	283.2875 (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:	C18H37NO
InChIKey:	LYRFLYHAGKPMFH-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty amides [FA08]
LIPID MAPS subclass:	Primary amides [FA0801]
Massbank MS spectra:	View MS spectra
SMILES:	CCCCCCCCCCCCCCCCCC(=O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	31292
LIPID MAPS ID:	LMFA08010003
CHEBI ID:	34900
HMDB ID:	HMDB0034146
KEGG ID:	C13846
Chemspider ID:	29032
Plant Metabolite Hub(Pmhub):	MS000004616

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	16
van der Waals Molecular volume:	337.11 Å3 molecule-1
Toplogical Polar Sufrace Area:	43.09 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	1
logP:	5.73
Molar Refractivity:	88.74
Fraction sp3 Carbons:	0.94
sp3 Carbons:	17

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