Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA04000067
Common Name14S-HpDHA
Systematic Name14S-hydroperoxy-4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoic acid
Synonyms-
Exact Mass
360.2301 (neutral)    Calculate m/z:
FormulaC22H32O4
CategoryFatty Acyls [FA]
Main ClassDocosanoids [FA04]
Sub ClassOther Docosanoids [FA0400]
Alternative ClassesUnsaturated fatty acids[FA0103]
PubChem CID53477498
SWISSLIPIDS IDSLM:000389569
InChIKeyOAGAUECBCOAGOL-OUKOMXQNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H32O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-2
2(23)24/h3-4,6-7,10-16,19,21,25H,2,5,8-9,17-18,20H2,1H3,(H,23,24)/b4-3-,7-6-,13-
10-,14-11-,15-12-,19-16+/t21-/m0/s1
SMILESC(CC/C=C\C/C=C\C/C=C\C=C\[C@@H](OO)C/C=C\C/C=C\CC)(=O)O
StatusActive
ReferencesResolvins and Protectins in Inflammation Resolution
Charles N. Serhan and Nicos A. Petasi
Chem. Rev. 2011, 111, 5922-594
Calculated physicochemical properties (?):
 Heavy Atoms26Rings0Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
405.84Topological Polar
Surface Area
66.76Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP6.47Molar
Refractivity
108.35