Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01030178
Common NameAdrenic Acid (W)
Systematic Name7Z,10Z,13Z,16Z-docosatetraenoic acid
SynonymsC22:4n-6,9,12,15; 22:4n6
Exact Mass
332.2715 (neutral)    Calculate m/z:
FormulaC22H36O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
LIPIDBANK IDDFA0217
PubChem CID5497181
KEGG IDC16527
HMDB IDHMDB0002226
SWISSLIPIDS IDSLM:000001124
CAYMAN ID90300
InChIKeyTWSWSIQAPQLDBP-DOFZRALJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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)2
4/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16
-15-
SMILESC(CC(=O)O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
MS Spectra-     
MS StandardView lipid standard
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