Structure database (LMSD)

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LM IDLMFA01030089
Common Namecis-erucic acid (W)
Systematic Name13Z-docosenoic acid
Synonymscis-13-docosenoic acid; C22:1n-9
Exact Mass
338.3185 (neutral)    Calculate m/z:
FormulaC22H42O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
LIPIDBANK IDDFA0128
PubChem CID5281116
KEGG IDC08316
HMDB IDHMDB0002068
CHEBI ID28792
PlantFA ID10152
SWISSLIPIDS IDSLM:000001118
CAYMAN ID90175
InChIKeyDPUOLQHDNGRHBS-KTKRTIGZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)2
4/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-
SMILESC(=C/CCCCCCCCCCCC(=O)O)/CCCCCCCC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings0Aromatic Rings0Rotatable Bonds19
 van der Waals
Molecular Volume
401.46Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP7.67Molar
Refractivity
105.56