Structure database (LMSD)

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LM IDLMFA00000026
Common Name-
Systematic Name11,12,13,15,16-pentachloro-14-hydroxytetracos-1Z-enyl sulfate
Synonyms(Z)-11,12,13,15,16-pentachloro-14-hydroxytetracos-1-enyl hydrogen sulfate
Exact Mass
618.1274 (neutral)    Calculate m/z:
FormulaC24H43Cl5O5S
CategoryFatty Acyls [FA]
Main ClassOther Fatty Acyls [FA00]
Sub Class-
PubChem Compound ID (CID)56935799
InChIKeyFPZCWGAMOFPTED-SDXDJHTJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H43Cl5O5S/c1-2-3-4-5-10-14-17-20(26)22(28)24(30)23(29)21(27)19(25)16
-13-11-8-6-7-9-12-15-18-34-35(31,32)33/h15,18-24,30H,2-14,16-17H2,1H3,(H,31,32,3
3)/b18-15-
SMILESCCCCCCCCC(Cl)C(Cl)C(O)C(Cl)C(Cl)C(Cl)CCCCCCCC/C=C\OS(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 Atoms35Rings0Aromatic Rings0Rotatable Bonds23
 van der Waals
Molecular Volume
559.63Topological Polar
Surface Area
83.83Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP11.56Molar
Refractivity
153.89    
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