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


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

Reference
Natural halogenated fatty acids: their analogues and derivatives
Valery M Dembitsky and Morris Srebnik
Progress in Lipid Research,41(4), 315-367 (2002)

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

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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Updated at
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