Structure database (LMSD)

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LM IDLMFA07030012
Common NameType IV cyanolipid 22:1 ester
Systematic Name(1-cyano-2-methylprop-2-en-1-yl) 13Z-docosenoate
Synonyms(1-cyano-2-methylprop-2-enyl) docos-13Z-enoate
Exact Mass
417.3607 (neutral)    Calculate m/z:
FormulaC27H47NO2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassCyano esters [FA0703]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID131841358
PlantFA ID10906
InChIKeyUKJJWJCLHQXDIW-QXMHVHEDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H47NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(2
9)30-26(24-28)25(2)3/h11-12,26H,2,4-10,13-23H2,1,3H3/b12-11-
SMILESC(OC(C#N)C(C)=C)(=O)CCCCCCCCCCC/C=C\CCCCCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings0Aromatic Rings0Rotatable Bonds22
 van der Waals
Molecular Volume
491.04Topological Polar
Surface Area
50.09Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
3
 logP8.88Molar
Refractivity
128.74