Structure Database (LMSD)
Common Name
(3'-sulfo)Galbeta-Cer(d18:1/20:0(2OH))
Systematic Name
N-(2-hydroxy-eicosanoyl)-1-β-(3'-sulfo)-glucosyl-sphing-4-enine
Synonyms
- C20(OH) Sulfatide
LM ID
LMSP06020005
Formula
Exact Mass
Calculate m/z
851.579251
Sum Composition
Abbrev Chains
SHexCer 18:1;O2/20:0;O
Status
Active
3D model of (3'-sulfo)Galbeta-Cer(d18:1/20:0(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)
BSPHGAPKLMNQGB-ZMRFEWFUSA-N
InChi (Click to copy)
InChI=1S/C44H85NO12S/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(48)43(51)45-36(37(47)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2)35-55-44-41(50)42(57-58(52,53)54)40(49)39(34-46)56-44/h30,32,36-42,44,46-50H,3-29,31,33-35H2,1-2H3,(H,45,51)(H,52,53,54)/b32-30+/t36-,37+,38?,39+,40-,41+,42-,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(C(O)CCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
58
Rings
1
Aromatic Rings
0
Rotatable Bonds
39
Van der Waals Molecular Volume
887.11
Topological Polar Surface Area
214.38
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
13
logP
11.86
Molar Refractivity
233.44
Admin
Created at
-
Updated at
27th Jul 2021