Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA00000016
Common NameDocosanediol-1,14-disulfate
Systematic NameDocosane-1,14-disulfate
SynonymsDocosane-1,14-diyl bis(hydrogen sulfate)
Exact Mass
502.2634 (neutral)    Calculate m/z:
FormulaC22H46O8S2
CategoryFatty Acyls [FA]
Main ClassFatty alcohols [FA05]
Sub Class-
PubChem Compound ID (CID)42607315
InChIKeyUUCGHXFCAGWVSX-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H46O8S2/c1-2-3-4-5-13-16-19-22(30-32(26,27)28)20-17-14-11-9-7-6-8-10
-12-15-18-21-29-31(23,24)25/h22H,2-21H2,1H3,(H,23,24,25)(H,26,27,28)
SMILESCCCCCCCCC(CCCCCCCCCCCCCOS(O)(=O)=O)OS(O)(=O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings0Aromatic Rings0Rotatable Bonds24
 van der Waals
Molecular Volume
496.50Topological Polar
Surface Area
127.20Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
8
 logP9.50Molar
Refractivity
128.14    
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