Structure Database (LMSD)

Common Name
13-chloro-docosane-1,14-disulfate
Systematic Name
13-chloro-docosane-1,14-disulfate
Synonyms
LM ID
LMFA00000017
Status
Active
Exact Mass
Calculate m/z
536.224442
Formula
C22H45ClO8S2
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

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)
IENDHJUGFNARNE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H45ClO8S2/c1-2-3-4-5-13-16-19-22(31-33(27,28)29)21(23)18-15-12-10-8-6-7-9-11-14-17-20-30-32(24,25)26/h21-22H,2-20H2,1H3,(H,24,25,26)(H,27,28,29)
SMILES (Click to copy)
C(C)CCCCCCC(OS(O)(=O)=O)C(Cl)CCCCCCCCCCCCOS(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
56935790

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 0
Aromatic Rings 0
Rotatable Bonds 24
Van der Waals Molecular Volume 511.71
Topological Polar Surface Area 127.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 10.00
Molar Refractivity 133.67

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Created at
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Updated at
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