Structure database (LMSD)

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LM IDLMFA04000051
Common Name17S-HpDHA
Systematic Name17S-hydroperoxy-4Z,7Z,10Z,13Z,15E,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 CID52921992
InChIKeyBNHQALRBDJVUQB-YTQNUIGOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H32O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-2
2(23)24/h3,5-8,11-16,19,21,25H,2,4,9-10,17-18,20H2,1H3,(H,23,24)/b7-5-,8-6-,13-1
1-,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](OO)C/C=C\CC)(=O)O
StatusActive
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