Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA04000033
Common Name(+/-)-20-HDoHE
Systematic Name(+/-)-20-hydroxy-4Z,7Z,10Z,13Z,16Z,18E-docosahexaenoic acid
Synonyms-
Exact Mass
344.2351 (neutral)    Calculate m/z:
FormulaC22H32O3
CategoryFatty Acyls [FA]
Main ClassDocosanoids [FA04]
Sub ClassOther Docosanoids [FA0400]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
PubChem CID16061143
CAYMAN ID33750
InChIKeyYUZXOJOCNGKDNI-LFVREGEGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(2
4)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/b4-3-,9-7-,10-8
-,15-13-,16-14-,19-17+
SMILESC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CC)(=O)O
MS SpectraView MoNA MS spectra     
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
397.05Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP5.81Molar
Refractivity
106.99