Structure Database (LMSD)

Common Name
(3'-sulfo)Galbeta-Cer(d18:1/24:0)
Systematic Name
N-tetracosanoyl-1-β-(3'-sulfo)-glucosyl-sphing-4-enine
Synonyms
  • C24 Sulfatide
LM ID
LMSP06020013
Status
Active
Exact Mass
Calculate m/z
891.646936
Formula
Abbrev
Abbrev Chains
SHexCer 18:1;O2/24:0



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)
MEAZTWJVOWHKJM-YQTIZROBSA-N
InChi (Click to copy)
InChI=1S/C48H93NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h35,37,41-43,45-48,50-51,53-54H,3-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b37-35+/t41-,42+,43+,45-,46?,47?,48+/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(=O)(=O)O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

References

Other Databases

PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 1
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 947.52
Topological Polar Surface Area 194.15
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 14.16
Molar Refractivity 250.01

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Created at
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Updated at
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