Structure Database (LMSD)
Common Name
(3'-sulfo)Galbeta-Cer(d18:1/22:0(2OH))
Systematic Name
N-(2-hydroxy-docosanoyl)-1-β-(3'-sulfo)-glucosyl-sphing-4-enine
Synonyms
- C22(OH) Sulfatide
LM ID
LMSP06020011
Formula
Exact Mass
Calculate m/z
879.610551
Sum Composition
Abbrev Chains
SHexCer 18:1;O2/22:0;O
Status
Active
3D model of (3'-sulfo)Galbeta-Cer(d18:1/22:0(2OH))
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
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String Representations
InChiKey (Click to copy)
SONRUZAYRBQUDC-PAGLTNJPSA-N
InChi (Click to copy)
InChI=1S/C46H89NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-40(50)45(53)47-38(39(49)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2)37-57-46-43(52)44(59-60(54,55)56)42(51)41(36-48)58-46/h32,34,38-44,46,48-52H,3-31,33,35-37H2,1-2H3,(H,47,53)(H,54,55,56)/b34-32+/t38-,39+,40?,41+,42-,43+,44-,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(C(O)CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
60
Rings
1
Aromatic Rings
0
Rotatable Bonds
41
Van der Waals Molecular Volume
921.71
Topological Polar Surface Area
214.38
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
13
logP
12.64
Molar Refractivity
242.68
Admin
Created at
-
Updated at
27th Jul 2021