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
Classification
Category
Main Class
Sub Class
Reactions
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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.
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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
Other Databases
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
Admin
Created at
-
Updated at
26th Jul 2021