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
Formula
Exact Mass
Calculate m/z
779.521736
Sum Composition
Abbrev Chains
SHexCer 18:1;O2/16:0
Status
Active
3D model of (3'-sulfo)Galbeta-Cer(d18:1/16:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
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
Clin Chim Acta, 2013
Pubmed ID:
23838369
Other Databases
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
SwissLipids ID
PDB 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
Reactions
Filter by species:
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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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Admin
Created at
-
Updated at
27th Jul 2021