Structure Database (LMSD)

Common Name
(3'-sulfo)Galbeta-Cer(d18:1/18:0)
Systematic Name
N-octadecanoyl-1-β-(3'-sulfo)-glucosyl-sphing-4-enine
Synonyms
  • C18 Sulfatide
LM ID
LMSP06020001
Formula
C42H81NO11S
Exact Mass
Calculate m/z
807.553036
Sum Composition
SHexCer 36:1;O2
Abbrev Chains
SHexCer 18:1;O2/18:0
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

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

String Representations

InChiKey (Click to copy)
GQQZXRPXBDJABR-BDZNYNMQSA-N
InChi (Click to copy)
InChI=1S/C42H81NO11S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-52-42-40(48)41(54-55(49,50)51)39(47)37(33-44)53-42/h29,31,35-37,39-42,44-45,47-48H,3-28,30,32-34H2,1-2H3,(H,43,46)(H,49,50,51)/b31-29+/t35-,36+,37+,39-,40+,41-,42+/m0/s1
SMILES (Click to copy)
O=C(CCCCCCCCCCCCCCCCC)N[C@@]([H])(CO[C@H]1[C@H](O)[C@@H](OS(=O)(O)=O)[C@@H](O)[C@@H](CO)O1)[C@@](O)([H])/C=C/CCCCCCCCCCCCC

Other Databases

HMDB ID
HMDB0012314
CHEBI ID
45644
PubChem CID
447693
SwissLipids ID
SLM:000396820
PDB ID
SLF

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 1
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 843.72
Topological Polar Surface Area 194.15
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 11.82
Molar Refractivity 222.31

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Created at
-
Updated at
27th Jul 2021