Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA08010028
Common NameErucamide
Systematic Name13Z-docosenamide
Synonyms-
Exact Mass
337.3345 (neutral)    Calculate m/z:
FormulaC22H43NO
CategoryFatty Acyls [FA]
Main ClassFatty amides [FA08]
Sub ClassPrimary amides [FA0801]
Alternative ClassesUnsaturated fatty acids[FA0103], Amino fatty acids[FA0110]
PubChem CID5365371
InChIKeyUAUDZVJPLUQNMU-KTKRTIGZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)2
4/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9-
SMILESO=C(CCCCCCCCCCC/C=C\CCCCCCCC)N
StatusActive
ReferencesIdentification of toxic fatty amides isolated from the harmful alga Prymnesium parvum carter. Matthew J. Bertin, Paul V. Zimba, Kevin R. Beauchesne, kevin M. Huncik and Peter D.R. Moeller. Harmful Algae. Volume 20, 2012, pp. 111-116.

https://www.sciencedirect.com/science/article/pii/S1568988312001424?via%3Dihub
Calculated physicochemical properties (?):
 Heavy Atoms24Rings0Aromatic Rings0Rotatable Bonds19
 van der Waals
Molecular Volume
403.67Topological Polar
Surface Area
43.09Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP7.07Molar
Refractivity
107.11