Structure database (LMSD)
Return to Databases Overview

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA04000032
Common Name(+/-)-17-HDoHE
Systematic Name(+/-)-17-hydroxy-4Z,7Z,10Z,13Z,15E,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 CID6439179
HMDB IDHMDB0010213
CHEBI ID72637
CAYMAN ID10007223
InChIKeySWTYBBUBEPPYCX-VIIQGJSXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+
Click to highlight InChI
SMILES
C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)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