Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	4695
Common Name:	Stearoyl-EA
Systematic Name:	N-(Octadecanoyl)-ethanolamine
RefMet Name:	Stearoyl-EA
Synonyms:	Stearoyl-ethanolamine [PubChem Synonyms]
Exact Mass:	327.3137 (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:	C20H41NO2
InChIKey:	OTGQIQQTPXJQRG-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty amides [FA08]
LIPID MAPS subclass:	N-acyl ethanolamines (endocannabinoids) [FA0804]
SMILES:	CCCCCCCCCCCCCCCCCC(=O)NCCO
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	27902
LIPID MAPS ID:	LMFA08040051
CHEBI ID:	85299
HMDB ID:	HMDB0013078
Chemspider ID:	25958
Plant Metabolite Hub(Pmhub):	MS000239641

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	18
van der Waals Molecular volume:	380.50 Å3 molecule-1
Toplogical Polar Sufrace Area:	49.33 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	2
logP:	5.93
Molar Refractivity:	100.62
Fraction sp3 Carbons:	0.95
sp3 Carbons:	19

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