Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA04000024
Common Name(+/-)-4-HDoHE
Systematic Name(+/-)-4-hydroxy-5E,7Z,10Z,13Z,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]
PubChem CID14429109
CAYMAN ID33200
InChIKeyIFRKCNPQVIJFAQ-PQVBWYSWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(2
4)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-
6-,10-9-,13-12-,16-15-,18-17+
SMILESC(CCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\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