Structure database (LMSD)

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LM IDLMFA00000018
Common Name11,15-dichloro-docosane-1,14-disulfate
Systematic Name11,15-dichloro-docosane-1,14-disulfate
Synonyms-
Exact Mass
570.1855 (neutral)    Calculate m/z:
FormulaC22H44Cl2O8S2
CategoryFatty Acyls [FA]
Main ClassOther Fatty Acyls [FA00]
Sub Class-
PubChem CID56935791
InChIKeyQQYZBYZNIRPGDE-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H44Cl2O8S2/c1-2-3-4-9-13-16-21(24)22(32-34(28,29)30)18-17-20(23)15-1
2-10-7-5-6-8-11-14-19-31-33(25,26)27/h20-22H,2-19H2,1H3,(H,25,26,27)(H,28,29,30)
SMILESC(C)CCCCCC(Cl)C(OS(O)(=O)=O)CCC(Cl)CCCCCCCCCCOS(O)(=O)=O
MS Spectra-     
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 Atoms34Rings0Aromatic Rings0Rotatable Bonds24
 van der Waals
Molecular Volume
526.92Topological Polar
Surface Area
127.20Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
8
 logP10.51Molar
Refractivity
139.21