Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA04000012
Common Name17S-HDHA
Systematic Name17S-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]
PubChem CID11046191
HMDB IDHMDB10213
CAYMAN ID10009799
InChIKeySWTYBBUBEPPYCX-YTQNUIGOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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(2
4)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+/t21-/m0/s1
SMILESC(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O
Ion mobilityView Ion mobility data
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