Structure database (LMSD)
Return to Databases Overview

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA04000029
Common Name(+/-)-13-HDoHE
Systematic Name(+/-)-13-hydroxy-4Z,7Z,10Z,14E,16Z,19Z-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]
AbbrevFA 22:6;O
PubChem CID11559259
CHEBI ID72608
CAYMAN ID33500
InChIKeySEVOKGDVLLIUMT-SKSHMZPZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C22H32O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+
Click to highlight InChI
SMILES
C(CC/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CC)(=O)O
Click to highlight SMILES
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