Structure Database (LMSD)

Common Name
11,12,13,15,16-pentachloro-14-hydroxytetracos-1Z-enyl sulfate
Systematic Name
11,12,13,15,16-pentachloro-14-hydroxytetracos-1Z-enyl sulfate
Synonyms
  • (Z)-11,12,13,15,16-pentachloro-14-hydroxytetracos-1-enyl hydrogen sulfate
LM ID
LMFA00000026
Status
Active
Exact Mass
Calculate m/z
618.127387
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)
FPZCWGAMOFPTED-SDXDJHTJSA-N
InChi (Click to copy)
InChI=1S/C24H43Cl5O5S/c1-2-3-4-5-10-14-17-20(26)22(28)24(30)23(29)21(27)19(25)16-13-11-8-6-7-9-12-15-18-34-35(31,32)33/h15,18-24,30H,2-14,16-17H2,1H3,(H,31,32,33)/b18-15-
SMILES (Click to copy)
C(CCC)CCCCC(Cl)C(Cl)C(O)C(Cl)C(Cl)C(Cl)CCCCCCCC/C=C\OS(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 35
Rings 0
Aromatic Rings 0
Rotatable Bonds 23
Van der Waals Molecular Volume 559.63
Topological Polar Surface Area 83.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 11.56
Molar Refractivity 153.89

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Created at
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Updated at
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