Structure Database (LMSD)

OH O O S O O S O O OH Cl Cl
Common Name
2,2-dichloro-docosane-1,14-disulfate
Systematic Name
2,2-dichloro-docosane-1,14-disulfate
Synonyms
LM ID
LMFA00000022
Formula
C22H44Cl2O8S2
Exact Mass
Calculate m/z
570.18547
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Other Fatty Acyls [FA00]
Fatty Acids and Conjugates [FA01]
Halogenated fatty acids [FA0109]

String Representations

InChiKey (Click to copy)
WQILCMSIAMQYDH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H44Cl2O8S2/c1-2-3-4-5-11-14-17-21(32-34(28,29)30)18-15-12-9-7-6-8-10-13-16-19-22(23,24)20-31-33(25,26)27/h21H,2-20H2,1H3,(H,25,26,27)(H,28,29,30)
SMILES (Click to copy)
C(C)CCCCCCC(OS(O)(=O)=O)CCCCCCCCCCCC(Cl)(Cl)COS(O)(=O)=O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Chlorophyceae (#3166)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Pubmed ID: 11958814

Other Databases

PubChem CID
56935795

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 0
Aromatic Rings 0
Rotatable Bonds 24
Van der Waals Molecular Volume 526.92
Topological Polar Surface Area 127.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 10.57
Molar Refractivity 138.47

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Created at
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Updated at
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