Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	73596
Common Name:	Erucylamide
Systematic Name:	13Z-Docosenamide
RefMet Name:	13Z-Docosenamide
Synonyms:	Erucamide; (Z)-Docos-13-enamide; Cis-13-Docosenoamide; Erucyl amide [PubChem Synonyms]
Exact Mass:	337.3345 (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:	C22H43NO
InChIKey:	UAUDZVJPLUQNMU-KTKRTIGZSA-N
LIPID MAPS Category:	Fatty Acyls
LIPID MAPS mainclass:	Fatty amines
LIPID MAPS subclass:	Monoalkylamines
Massbank MS spectra:	View MS spectra
SMILES:	CCCCCCCC/C=CCCCCCCCCCCCC(=O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5365371
LIPID MAPS ID:	LMFA08010028
CHEBI ID:	142245

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	19
van der Waals Molecular volume:	403.67 Å3 molecule-1
Toplogical Polar Sufrace Area:	43.09 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	1
logP:	7.07
Molar Refractivity:	107.11
Fraction sp3 Carbons:	0.86
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