Structure Database (LMSD)
Common Name
GalCer(d18:1/26:0)
Systematic Name
Galβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0501AC06
Formula
Exact Mass
Calculate m/z
839.721419
Sum Composition
Abbrev Chains
GalCer 18:1;O2/26:0
Status
Active (generated by computational methods)
3D model of GalCer(d18:1/26:0)
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)
DOIOUJPHIXRQFM-JHCBZXGBSA-N
InChi (Click to copy)
InChI=1S/C50H97NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h37,39,43-45,47-50,52-53,55-57H,3-36,38,40-42H2,1-2H3,(H,51,54)/b39-37+/t43-,44+,45+,47-,48-,49+,50+/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
59
Rings
1
Aromatic Rings
0
Rotatable Bonds
43
Van der Waals Molecular Volume
937.24
Topological Polar Surface Area
150.78
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
8
logP
13.86
Molar Refractivity
248.92
Reactions
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Admin
Created at
-
Updated at
26th Jul 2021