Structure database (LMSD)

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LM IDLMFA01030408
Common NameDTrE
Systematic Name13Z,16Z,19Z-docosatrienoic acid
SynonymsC22:3n-3,6,9
Exact Mass
334.2872 (neutral)    Calculate m/z:
FormulaC22H38O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
AbbrevFA 22:3
LIPIDAT ID3227
PubChem CID5312557
HMDB IDHMDB0002823
CHEBI ID77807
PlantFA ID10161
CAYMAN ID90170
InChIKeyWBBQTNCISCKUMU-PDBXOOCHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-
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SMILES
C(CCCCCCCCCCC/C=C\C/C=C\C/C=C\CC)(=O)O
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings0Aromatic Rings0Rotatable Bonds17
 van der Waals
Molecular Volume
396.18Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP7.22Molar
Refractivity
105.37