Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01031212
Common Name4Z,9E,15E,19Z-docosatetraenoic acid
Systematic Name4Z,9E,15E,19Z-docosatetraenoic acid
Synonyms-
Exact Mass
332.2715 (neutral)    Calculate m/z:
FormulaC22H36O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
AbbrevFA 22:4
PubChem CID102021030
InChIKeyNTXLLHGDPUQRMW-CXIJYGAVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,7-8,13-14,18-19H,2,5-6,9-12,15-17,20-21H2,1H3,(H,23,24)/b4-3-,8-7+,14-13+,19-18-
Click to highlight InChI
SMILES
C(CC/C=C\CCC/C=C/CCCC/C=C/CC/C=C\CC)(=O)O
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings0Aromatic Rings0Rotatable Bonds16
 van der Waals
Molecular Volume
393.54Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP7.00Molar
Refractivity
105.27