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
Status
Active
Exact Mass
Calculate m/z
889.631286
Formula
Abbrev
Abbrev Chains
SHexCer 18:1;O2/24:1
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
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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Admin
Created at
-
Updated at
27th Jul 2021