Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37321
Common Name:	Docosanamide
Systematic Name:	docosanamide
RefMet Name:	Docosanamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	339.3501 (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:	C22H45NO
InChIKey:	ORAWFNKFUWGRJG-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty amides [FA08]
LIPID MAPS subclass:	Primary amides [FA0801]
SMILES:	CCCCCCCCCCCCCCCCCCCCCC(=O)N
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	76468
LIPID MAPS ID:	LMFA08010020
CHEBI ID:	165591
HMDB ID:	HMDB0000583
Chemspider ID:	68940
METLIN ID:	5565
EPA CompTox DB:	DTXCID8038223
Plant Metabolite Hub(Pmhub):	MS000004680

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	20
van der Waals Molecular volume:	406.31 Å3 molecule-1
Toplogical Polar Sufrace Area:	43.09 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	1
logP:	7.29
Molar Refractivity:	107.21
Fraction sp3 Carbons:	0.95
sp3 Carbons:	21

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