Structure Database (LMSD)
Common Name
(3'-sulfo)Galbeta-Cer(d18:1/22:0)
Systematic Name
N-docosanoyl-1-β-(3'-sulfo)-glucosyl-sphing-4-enine
Synonyms
- C22 Sulfatide
LM ID
LMSP06020009
Formula
Exact Mass
Calculate m/z
863.615636
Sum Composition
Abbrev Chains
SHexCer 18:1;O2/22:0
Status
Active
3D model of (3'-sulfo)Galbeta-Cer(d18:1/22:0)
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)
UAKYQMHTPLVMJD-VKNIJNTKSA-N
InChi (Click to copy)
InChI=1S/C46H89NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)38-56-46-44(52)45(58-59(53,54)55)43(51)41(37-48)57-46/h33,35,39-41,43-46,48-49,51-52H,3-32,34,36-38H2,1-2H3,(H,47,50)(H,53,54,55)/b35-33+/t39-,40+,41+,43-,44+,45-,46+/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
59
Rings
1
Aromatic Rings
0
Rotatable Bonds
41
Van der Waals Molecular Volume
912.92
Topological Polar Surface Area
194.15
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
12
logP
13.38
Molar Refractivity
240.77
Reactions
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Admin
Created at
-
Updated at
27th Jul 2021