Structure Database (LMSD)

OH O S O O OH O Cl Cl Cl Cl Cl Cl O S O
Common Name
2,2,12,14,16,17-hexachlorotetracosane-1,15-disulfate
Systematic Name
2,2,12,14,16,17-hexachlorotetracosane-1,15-disulfate
Synonyms
LM ID
LMFA00000025
Formula
C24H44Cl6O8S2
Exact Mass
Calculate m/z
734.060882
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)
KDEBQRHOJZQXGT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C24H44Cl6O8S2/c1-2-3-4-8-12-15-20(26)22(28)23(38-40(34,35)36)21(27)17-19(25)14-11-9-6-5-7-10-13-16-24(29,30)18-37-39(31,32)33/h19-23H,2-18H2,1H3,(H,31,32,33)(H,34,35,36)
SMILES (Click to copy)
C(CCC)CCCC(Cl)C(Cl)C(OS(O)(=O)=O)C(Cl)CC(Cl)CCCCCCCCCC(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
56935798

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 0
Aromatic Rings 0
Rotatable Bonds 26
Van der Waals Molecular Volume 622.36
Topological Polar Surface Area 127.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 13.36
Molar Refractivity 169.84

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Created at
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Updated at
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