Structure database (LMSD)

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LM IDLMFA03000015
Common Name6-iodo-5-hydroxy-eicosa-8Z,11Z,14Z-trienoic acid γ lactone
Systematic Name6-iodo-8Z,11Z,14Z-eicosatrien-5-olide
Synonyms-
Exact Mass
430.1328 (neutral)    Calculate m/z:
FormulaC20H31IO2
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassOther Eicosanoids [FA0300]
Alternative ClassesUnsaturated fatty acids[FA0103], Carbocyclic fatty acids[FA0114]
PubChem CID13657056
InChIKeyFCRONHVVGUHKJB-QNEBEIHSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H31IO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19-16-14-17-20(22)23-
19/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3/b7-6-,10-9-,13-12-
SMILESC(/C=C\C/C=C\C/C=C\CCCCC)C(I)C1CCCC(=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 Atoms23Rings1Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
374.50Topological Polar
Surface Area
28.37Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP6.88Molar
Refractivity
107.98