Structure database (LMSD)

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LM IDLMFA07030010
Common NameType IV cyanolipid 20:1(13Z) ester
Systematic Name(1-cyano-2-methylprop-2-en-1-yl) 13Z-eicosenoate
Synonyms(1-cyano-2-methylprop-2-enyl) eicos-13Z-enoate; Type IV cyanolipid 20:1 ester
(13Z)
Exact Mass
389.3294 (neutral)    Calculate m/z:
FormulaC25H43NO2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassCyano esters [FA0703]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID131841356
PlantFA ID10903
InChIKeyVBNLYJSHIXFFTD-KTKRTIGZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H43NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)28-2
4(22-26)23(2)3/h9-10,24H,2,4-8,11-21H2,1,3H3/b10-9-
SMILESC(OC(C#N)C(C)=C)(=O)CCCCCCCCCCC/C=C\CCCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings0Aromatic Rings0Rotatable Bonds20
 van der Waals
Molecular Volume
456.44Topological Polar
Surface Area
50.09Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
3
 logP8.10Molar
Refractivity
119.51