Structure Database (LMSD)

Common Name
2,2,11,13,16-pentachloro-docosane-1,14-disulfate
Systematic Name
2,2,11,13,16-pentachloro-docosane-1,14-disulfate
Synonyms
LM ID
LMFA00000021
Formula
C22H41Cl5O8S2
Exact Mass
Calculate m/z
672.068554
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

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

String Representations

InChiKey (Click to copy)
OWZXJAFOLNMCCO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H41Cl5O8S2/c1-2-3-4-9-13-19(24)16-21(35-37(31,32)33)20(25)15-18(23)12-10-7-5-6-8-11-14-22(26,27)17-34-36(28,29)30/h18-21H,2-17H2,1H3,(H,28,29,30)(H,31,32,33)
SMILES (Click to copy)
C(C)CCCCC(Cl)CC(OS(O)(=O)=O)C(Cl)CC(Cl)CCCCCCCCC(Cl)(Cl)COS(O)(=O)=O

Other Databases

PubChem CID
56935794

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 0
Aromatic Rings 0
Rotatable Bonds 24
Van der Waals Molecular Volume 572.55
Topological Polar Surface Area 127.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 12.08
Molar Refractivity 155.07

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Updated at
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