Structure database (LMSD)

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LM IDLMFA07030006
Common NameType IV cyanolipid 18:1(11Z) ester
Systematic Name(1-cyano-2-methylprop-2-en-1-yl) 11Z-octadecenoate
Synonyms-
Exact Mass
361.2981 (neutral)    Calculate m/z:
FormulaC23H39NO2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassCyano esters [FA0703]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID131841352
PlantFA ID10898
InChIKeyHGVOWTYDWNIBEC-KTKRTIGZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C23H39NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)26-22(20-2
4)21(2)3/h9-10,22H,2,4-8,11-19H2,1,3H3/b10-9-
SMILESC(OC(C#N)C(C)=C)(=O)CCCCCCCCC/C=C\CCCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings0Aromatic Rings0Rotatable Bonds18
 van der Waals
Molecular Volume
421.84Topological Polar
Surface Area
50.09Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
3
 logP7.32Molar
Refractivity
110.27