Structure Database (LMSD)
Common Name
(3'-sulfo)Galbeta-Cer(d18:1/20:0)
Systematic Name
N-eicosanoyl-1-β-(3'-sulfo)-glucosyl-sphing-4-enine
Synonyms
- C20 Sulfatide
LM ID
LMSP06020010
Formula
Exact Mass
Calculate m/z
835.584336
Sum Composition
Abbrev Chains
SHexCer 18:1;O2/20:0
Status
Active
3D model of (3'-sulfo)Galbeta-Cer(d18:1/20:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Reactions
Filter by species:
ⓘ
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.
Click on an edge to display the reaction(s).
String Representations
InChiKey (Click to copy)
AURCBSWGPREGRQ-WGBRVFJVSA-N
InChi (Click to copy)
InChI=1S/C44H85NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(48)45-37(38(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)36-54-44-42(50)43(56-57(51,52)53)41(49)39(35-46)55-44/h31,33,37-39,41-44,46-47,49-50H,3-30,32,34-36H2,1-2H3,(H,45,48)(H,51,52,53)/b33-31+/t37-,38+,39+,41-,42+,43-,44+/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
1
Aromatic Rings
0
Rotatable Bonds
39
Van der Waals Molecular Volume
878.32
Topological Polar Surface Area
194.15
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
12
logP
12.60
Molar Refractivity
231.54
Admin
Created at
-
Updated at
27th Jul 2021