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
Formula
C48H91NO11S
Exact Mass
Calculate m/z
889.631286
Sum Composition
SHexCer 42:2;O2
Abbrev Chains
SHexCer 18:1;O2/24:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Acidic glycosphingolipids [SP06]
Sulfoglycosphingolipids (sulfatides) [SP0602]

Reactions

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ⓘ Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Reactions graph legend

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

Other Databases

KEGG ID
C06125
HMDB ID
HMDB0012318
CHEBI ID
41539
PubChem CID
5459361
SwissLipids ID
SLM:000396771
PDB ID
CIS

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