Structure Database (LMSD)

Common Name
(3'-sulfo)Galbeta-Cer(d18:1/22:0)
Systematic Name
N-docosanoyl-1-β-(3'-sulfo)-glucosyl-sphing-4-enine
Synonyms
  • C22 Sulfatide
LM ID
LMSP06020009
Formula
C46H89NO11S
Exact Mass
Calculate m/z
863.615636
Sum Composition
SHexCer 40:1;O2
Abbrev Chains
SHexCer 18:1;O2/22:0
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)
UAKYQMHTPLVMJD-VKNIJNTKSA-N
InChi (Click to copy)
InChI=1S/C46H89NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)38-56-46-44(52)45(58-59(53,54)55)43(51)41(37-48)57-46/h33,35,39-41,43-46,48-49,51-52H,3-32,34,36-38H2,1-2H3,(H,47,50)(H,53,54,55)/b35-33+/t39-,40+,41+,43-,44+,45-,46+/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

KEGG ID
C06125
HMDB ID
HMDB0012316
CHEBI ID
76098
PubChem CID
10876675
SwissLipids ID
SLM:000000533

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 1
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 912.92
Topological Polar Surface Area 194.15
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 13.38
Molar Refractivity 240.77

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Created at
-
Updated at
27th Jul 2021