Structure database (LMSD)

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LM IDLMFA01030400
Common NameCetelaidic acid
Systematic Name11E-docosenoic acid
SynonymsC22:1n-11; Catelaidic acid
Exact Mass
338.3185 (neutral)    Calculate m/z:
FormulaC22H42O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
AbbrevFA 22:1
LIPIDAT ID3242
PubChem CID5312549
HMDB IDHMDB0031013
PlantFA ID10150
InChIKeyKJDZDTDNIULJBE-VAWYXSNFSA-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/h11-12H,2-10,13-21H2,1H3,(H,23,24)/b12-11+
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SMILES
C(CCCCCCCCC/C=C/CCCCCCCCCC)(=O)O
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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