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
Status
Active
Exact Mass
Calculate m/z
863.615636
Formula
Abbrev
Abbrev Chains
SHexCer 18:1;O2/22:0



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

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

KEGG ID
HMDB ID
CHEBI ID
PubChem CID
SwissLipids ID

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