Structure Database (LMSD)

OH O S O O Cl OH Cl Cl Cl Cl
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
Formula
C24H43Cl5O5S
Exact Mass
Calculate m/z
618.127387
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]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]
Halogenated fatty acids [FA0109]

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

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
56935799

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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