Structure Database (LMSD)
Common Name
(3'-sulfo)Galbeta-Cer(d18:1/24:1(15Z))
Systematic Name
N-(15Z-tetracosenoyl)-1-β-(3'-sulfo)-glucosyl-sphing-4-enine
Synonyms
- C24:1 Sulfatide
LM ID
LMSP06020015
Formula
Exact Mass
Calculate m/z
889.631286
Sum Composition
Abbrev Chains
SHexCer 18:1;O2/24:1
Status
Active
3D model of (3'-sulfo)Galbeta-Cer(d18:1/24:1(15Z))
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)
ZZQWQNAZXFNSEP-JCOQVFCVSA-N
InChi (Click to copy)
InChI=1S/C48H91NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h17-18,35,37,41-43,45-48,50-51,53-54H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b18-17-,37-35+/t41-,42+,43+,45-,46+,47-,48+/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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Other Databases
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
SwissLipids ID
PDB ID
Calculated Physicochemical Properties
Heavy Atoms
61
Rings
1
Aromatic Rings
0
Rotatable Bonds
42
Van der Waals Molecular Volume
944.88
Topological Polar Surface Area
194.15
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
12
logP
13.94
Molar Refractivity
249.91
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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Admin
Created at
-
Updated at
27th Jul 2021