Structure database (LMSD)

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LM IDLMFA07030019
Common NameType III cyanolipid 20:0 ester
Systematic Name(3-cyano-2-methylprop-2E-en-1-yl) eicosanoate
SynonymsEicosanoic acid, 3-cyano-2-methyl-2-propen-1-yl ester
Exact Mass
391.3450 (neutral)    Calculate m/z:
FormulaC25H45NO2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassCyano esters [FA0703]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID131841365
PlantFA ID10889
InChIKeyLQHZOOCHTRJKNA-DARPEHSRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H45NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(27)28-23
-24(2)21-22-26/h21H,3-20,23H2,1-2H3/b24-21+
SMILESC(OC/C(/C)=C/C#N)(=O)CCCCCCCCCCCCCCCCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings0Aromatic Rings0Rotatable Bonds21
 van der Waals
Molecular Volume
459.08Topological Polar
Surface Area
50.09Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
3
 logP8.33Molar
Refractivity
119.60