Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA00000025
Common Name-
Systematic Name2,2,12,14,16,17-hexachlorotetracosane-1,15-disulfate
Synonyms-
Exact Mass
734.0609 (neutral)    Calculate m/z:
FormulaC24H44Cl6O8S2
CategoryFatty Acyls [FA]
Main ClassOther Fatty Acyls [FA00]
Sub Class-
PubChem Compound ID (CID)56935798
InChIKeyKDEBQRHOJZQXGT-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H44Cl6O8S2/c1-2-3-4-8-12-15-20(26)22(28)23(38-40(34,35)36)21(27)17-1
9(25)14-11-9-6-5-7-10-13-16-24(29,30)18-37-39(31,32)33/h19-23H,2-18H2,1H3,(H,31,
32,33)(H,34,35,36)
SMILESCCCCCCCC(Cl)C(Cl)C(OS(O)(=O)=O)C(Cl)CC(Cl)CCCCCCCCCC(Cl)(Cl)COS(O)(=O)=O
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 Atoms40Rings0Aromatic Rings0Rotatable Bonds26
 van der Waals
Molecular Volume
622.36Topological Polar
Surface Area
127.20Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
8
 logP13.36Molar
Refractivity
169.84    
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