Structure Database (LMSD)

Common Name
Docosanediol-1,14-disulfate
Systematic Name
Docosane-1,14-disulfate
Synonyms
  • Docosane-1,14-diyl bis(hydrogen sulfate)
LM ID
LMFA00000016
Status
Active
Exact Mass
Calculate m/z
502.263414
Formula
C22H46O8S2
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Other Fatty Acyls [FA00]

String Representations

InChiKey (Click to copy)
UUCGHXFCAGWVSX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H46O8S2/c1-2-3-4-5-13-16-19-22(30-32(26,27)28)20-17-14-11-9-7-6-8-10-12-15-18-21-29-31(23,24)25/h22H,2-21H2,1H3,(H,23,24,25)(H,26,27,28)
SMILES (Click to copy)
C(C)CCCCCCC(OS(O)(=O)=O)CCCCCCCCCCCCCOS(O)(=O)=O

References

Other Databases

CHEBI ID
169243
PubChem CID
42607315

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 0
Aromatic Rings 0
Rotatable Bonds 24
Van der Waals Molecular Volume 496.50
Topological Polar Surface Area 127.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 9.50
Molar Refractivity 128.14

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Updated at
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