Structure database (LMSD)

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LM IDLMFA01030090
Common Nametrans-brassidic acid (W)
Systematic Name13E-docosenoic acid
Synonymstrans-13-docosenoic acid; C22:1n-9; Brassidic acid
Exact Mass
338.3185 (neutral)    Calculate m/z:
FormulaC22H42O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
LIPIDBANK IDDFA0129
PubChem CID5282772
KEGG IDC08316
CHEBI ID28792
PlantFA ID10153
CAYMAN ID22580
InChIKeyDPUOLQHDNGRHBS-MDZDMXLPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=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)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9+
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SMILES
C(/CCCCCCCC)=C\CCCCCCCCCCCC(=O)O
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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