Structure database (LMSD)

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LM IDLMFA04000081
Common Name5-iodo-4-hydroxy-docosa-7Z,10Z,13Z,16Z,19Z-pentaenoic acid δ lactone
Systematic Name5-iodo-7Z,10Z,13Z,16Z,19Z-docosapentaen-4-olide
Synonyms-
Exact Mass
454.1328 (neutral)    Calculate m/z:
FormulaC22H31IO2
CategoryFatty Acyls [FA]
Main ClassDocosanoids [FA04]
Sub ClassOther Docosanoids [FA0400]
Alternative ClassesUnsaturated fatty acids[FA0103], Carbocyclic fatty acids[FA0114]
PubChem CID13870530
InChIKeyJVGLFGABRWZJME-JLNKQSITSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H31IO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22(
24)25-21/h3-4,6-7,9-10,12-13,15-16,20-21H,2,5,8,11,14,17-19H2,1H3/b4-3-,7-6-,10-
9-,13-12-,16-15-
SMILESC(/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C(I)C1CCC(=O)O1
StatusActive
ReferencesNatural halogenated fatty acids: their analogues and derivatives
Valery M Dembitsky and Morris Srebnik
Progress in Lipid Research,41(4), 315-367 (2002)
Calculated physicochemical properties (?):
 Heavy Atoms25Rings1Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
403.82Topological Polar
Surface Area
28.37Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP7.21Molar
Refractivity
117.02