Structure database (LMSD)

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LM IDLMFA07030024
Common NameType III cyanolipid 22:1 ester
Systematic Name(3-cyano-2-methylprop-2E-en-1-yl) 13Z-docosenoate
Synonyms13Z-docosenoic acid, 3-cyano-2-methyl-2-propen-1-yl ester
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 CID131841370
PlantFA ID10894
InChIKeyVDCUACHNFGRUAY-IHPRXBPMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H47NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(29
)30-25-26(2)23-24-28/h10-11,23H,3-9,12-22,25H2,1-2H3/b11-10-,26-23+
SMILESC(OC/C(/C)=C/C#N)(=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