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
C44H85NO11S
Abbrev
SHexCer 38:1;O2
Abbrev Chains
SHexCer 18:1;O2/20:0
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
Sphingolipids [SP]
Acidic glycosphingolipids [SP06]
Sulfoglycosphingolipids (sulfatides) [SP0602]

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
C06125
HMDB ID
HMDB0012315
PubChem CID
24779583
SwissLipids ID
SLM:000396812

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

Reactions

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Reactions graph legend

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Created at
-
Updated at
27th Jul 2021