Structure database (LMSD)

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LM IDLMFA00000017
Common Name-
Systematic Name13-chloro-docosane-1,14-disulfate
Synonyms-
Exact Mass
536.2244 (neutral)    Calculate m/z:
FormulaC22H45ClO8S2
CategoryFatty Acyls [FA]
Main ClassOther Fatty Acyls [FA00]
Sub Class-
PubChem Compound ID (CID)56935790
InChIKeyIENDHJUGFNARNE-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H45ClO8S2/c1-2-3-4-5-13-16-19-22(31-33(27,28)29)21(23)18-15-12-10-8-
6-7-9-11-14-17-20-30-32(24,25)26/h21-22H,2-20H2,1H3,(H,24,25,26)(H,27,28,29)
SMILESCCCCCCCCC(OS(O)(=O)=O)C(Cl)CCCCCCCCCCCCOS(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 Atoms33Rings0Aromatic Rings0Rotatable Bonds24
 van der Waals
Molecular Volume
511.71Topological Polar
Surface Area
127.20Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
8
 logP10.00Molar
Refractivity
133.67    
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