Structure Database (LMSD)

Common Name
(3'-sulfo)Galbeta-Cer(d18:1/20:0)
Systematic Name
N-eicosanoyl-1-β-(3'-sulfo)-glucosyl-sphing-4-enine
Synonyms
  • C20 Sulfatide
LM ID
LMSP06020010
Status
Active
Exact Mass
Calculate m/z
835.584336
Formula
Abbrev
Abbrev Chains
SHexCer 18:1;O2/20:0



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)
AURCBSWGPREGRQ-WGBRVFJVSA-N
InChi (Click to copy)
InChI=1S/C44H85NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(48)45-37(38(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)36-54-44-42(50)43(56-57(51,52)53)41(49)39(35-46)55-44/h31,33,37-39,41-44,46-47,49-50H,3-30,32,34-36H2,1-2H3,(H,45,48)(H,51,52,53)/b33-31+/t37-,38+,39+,41-,42+,43-,44+/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

References

Other Databases

KEGG ID
HMDB ID
PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 1
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 878.32
Topological Polar Surface Area 194.15
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 12.60
Molar Refractivity 231.54

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Created at
-
Updated at
27th Jul 2021