Structure Database (LMSD)

Common Name
2,12,14,16,17-pentachlorotetracosane-1,15-disulfate
Systematic Name
2,12,14,16,17-pentachlorotetracosane-1,15-disulfate
Synonyms
LM ID
LMFA00000024
Formula
C24H45Cl5O8S2
Exact Mass
Calculate m/z
700.099854
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)
WAZWQAUPFQVNCE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C24H45Cl5O8S2/c1-2-3-4-8-13-16-21(27)23(29)24(37-39(33,34)35)22(28)17-19(25)14-11-9-6-5-7-10-12-15-20(26)18-36-38(30,31)32/h19-24H,2-18H2,1H3,(H,30,31,32)(H,33,34,35)
SMILES (Click to copy)
C(CCC)CCCC(Cl)C(Cl)C(OS(O)(=O)=O)C(Cl)CC(Cl)CCCCCCCCCC(Cl)COS(O)(=O)=O

Other Databases

PubChem CID
56935797

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 0
Aromatic Rings 0
Rotatable Bonds 26
Van der Waals Molecular Volume 607.15
Topological Polar Surface Area 127.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 12.80
Molar Refractivity 165.05

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Created at
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Updated at
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