Structure Database (LMSD)

Common Name
(3'-sulfo)Galbeta-Cer(d18:1/24:1(15Z))
Systematic Name
N-(15Z-tetracosenoyl)-1-β-(3'-sulfo)-glucosyl-sphing-4-enine
Synonyms
  • C24:1 Sulfatide
LM ID
LMSP06020015
Status
Active
Exact Mass
Calculate m/z
889.631286
Formula
Abbrev
Abbrev Chains
SHexCer 18:1;O2/24:1


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)
ZZQWQNAZXFNSEP-JCOQVFCVSA-N
InChi (Click to copy)
InChI=1S/C48H91NO11S/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/h17-18,35,37,41-43,45-48,50-51,53-54H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b18-17-,37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1
SMILES (Click to copy)
[C@](CO[C@H]1[C@H](O)[C@@H](OS(=O)(O)=O)[C@@H](O)[C@@H](CO)O1)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 1
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 944.88
Topological Polar Surface Area 194.15
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 13.94
Molar Refractivity 249.91

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Created at
-
Updated at
27th Jul 2021