Structure database (LMSD)

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LM IDLMFA07030014
Common NameType III cyanolipid 18:0 ester
Systematic Name(3-cyano-2-methylprop-2E-en-1-yl) octadecanoate
SynonymsOctadecanoic acid, 3-cyano-2-methyl-2-propen-1-yl ester
Exact Mass
363.3137 (neutral)    Calculate m/z:
FormulaC23H41NO2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassCyano esters [FA0703]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID131841360
PlantFA ID10884
InChIKeyJEJQKUSMQBGKCP-ZBJSNUHESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C23H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)26-21-22(2)
19-20-24/h19H,3-18,21H2,1-2H3/b22-19+
SMILESC(OC/C(/C)=C/C#N)(=O)CCCCCCCCCCCCCCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings0Aromatic Rings0Rotatable Bonds19
 van der Waals
Molecular Volume
424.48Topological Polar
Surface Area
50.09Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
3
 logP7.55Molar
Refractivity
110.37