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
Formula
C48H93NO11S
Exact Mass
Calculate m/z
891.646936
Sum Composition
SHexCer 42:1;O2
Abbrev Chains
SHexCer 18:1;O2/24:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
MEAZTWJVOWHKJM-CIAPRIGGSA-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]1[C@H](O)[C@@H](OS(=O)(O)=O)[C@@H](O)[C@@H](CO)O1)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Direct tandem mass spectrometric profiling of sulfatides in dry urinary samples for screening of metachromatic leukodystrophy.,
Clin Chim Acta, 2013
Pubmed ID: 23838369

Other Databases

CHEBI ID
60361
PubChem CID
6451121
SwissLipids ID
SLM:000000534

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 12
logP 14.16
Molar Refractivity 250.01

Reactions

Filter by species:
ⓘ 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.
Click on an edge to display the reaction(s).
Reactions graph legend

Admin

Created at
-
Updated at
27th Jul 2021