Structure Database (LMSD)

S O O OH S O O OH Cl Cl Cl Cl Cl Cl O O
Common Name
2,2,11,13,15,16-hexachloro-docosane-1,14-disulfate
Systematic Name
2,2,11,13,15,16-hexachloro-docosane-1,14-disulfate
Synonyms
LM ID
LMFA00000019
Formula
C22H40Cl6O8S2
Exact Mass
Calculate m/z
706.029582
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)
PWBCODFOAWWVMF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H40Cl6O8S2/c1-2-3-4-10-13-18(24)20(26)21(36-38(32,33)34)19(25)15-17(23)12-9-7-5-6-8-11-14-22(27,28)16-35-37(29,30)31/h17-21H,2-16H2,1H3,(H,29,30,31)(H,32,33,34)
SMILES (Click to copy)
C(C)CCCCC(Cl)C(Cl)C(OS(O)(=O)=O)C(Cl)CC(Cl)CCCCCCCCC(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
56935792

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 0
Aromatic Rings 0
Rotatable Bonds 24
Van der Waals Molecular Volume 587.76
Topological Polar Surface Area 127.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 12.58
Molar Refractivity 160.61

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Created at
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Updated at
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