Structure database (LMSD)

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LM IDLMFA01110001
Common NameType IV cyanolipid 20:0 ester
Systematic Name(1-cyano-2-methylprop-2-en-1-yl) eicosanoate
Synonyms1-eicosanoyl-(1-cyano-2-methylprop-2-en-1-ol); Type IV cyanolipid eicosanoyl
ester
Exact Mass
391.3450 (neutral)    Calculate m/z:
FormulaC25H45NO2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassCyano fatty acids [FA0111]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID24778484
PlantFA ID10901
InChIKeyQRRHXDDYKWYHPW-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H45NO2/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/h24H,2,4-21H2,1,3H3
SMILESC(OC(C#N)C(C)=C)(=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