Structure Database (LMSD)

Common Name
(3'-sulfo)Galbeta-Cer(d18:1/16:0)
Systematic Name
N-hexadecanoyl-1-β-(3'-sulfo)-glucosyl-sphing-4-enine
Synonyms
  • C16 Sulfatide
LM ID
LMSP06020002
Status
Active
Exact Mass
Calculate m/z
779.521736
Formula
Abbrev
Abbrev Chains
SHexCer 18:1;O2/16:0



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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)
CJGVDSGIQZDLDO-PHLJAKBWSA-N
InChi (Click to copy)
InChI=1S/C40H77NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-50-40-38(46)39(52-53(47,48)49)37(45)35(31-42)51-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-46H,3-26,28,30-32H2,1-2H3,(H,41,44)(H,47,48,49)/b29-27+/t33-,34+,35+,37-,38+,39-,40+/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(CCCCCCCCCCCCCCC)=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 53
Rings 1
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 809.12
Topological Polar Surface Area 194.15
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 11.04
Molar Refractivity 213.07

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Created at
-
Updated at
27th Jul 2021