Structure Database (LMSD)

Cl S O HO O Cl Cl Cl Cl O Cl S O O OH O
Common Name
(+)-Danicalipin A
Systematic Name
2,2,11S,13R,15S,16R-hexaachlorodocosane-1,14S-disulfate
Synonyms
LM ID
LMFA00000051
Formula
C22H40O8S2Cl6
Exact Mass
Calculate m/z
706.029582
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]
Halogenated fatty acids [FA0109]

String Representations

InChiKey (Click to copy)
PWBCODFOAWWVMF-QSUVIHHLSA-N
InChi (Click to copy)
InChI=1S/C22H40Cl6O8S2/c1-2-3-4-10-13-18(24)20(26)21(36-38(32,33)34)19(25)15-17(23)12-9-7-5-6-8-11-14-22(27,28)16-35-37(29,30)31/h17-21H,2-16H2,1H3,(H,29,30,31)(H,32,33,34)/t17-,18+,19+,20+,21-/m0/s1
SMILES (Click to copy)
C(C(Cl)(Cl)CCCCCCCC[C@H](Cl)C[C@@H](Cl)[C@H](OS(O)(=O)=O)[C@H](Cl)[C@H](Cl)CCCCCC)OS(=O)(O)=O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ochromonas danica (#2986)
Chrysophyceae (#2825)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Pubmed ID: 11958814

Other Databases

PubChem CID
44156420

Calculated Physicochemical Properties

Heavy Atoms 38
Rings
Aromatic Rings
Rotatable Bonds 24
Van der Waals Molecular Volume 587.76
Topological Polar Surface Area 127.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 12.58
Molar Refractivity 160.61

Admin

Created at
26th May 2021
Updated at
26th May 2021