Structure Database (LMSD)
Common Name
GM4(d18:1/26:1(17Z))
Systematic Name
NeuAcα2-3Galβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0601AA08
Formula
Exact Mass
Calculate m/z
1128.801188
Sum Composition
Status
Active (generated by computational methods)
3D model of GM4(d18:1/26:1(17Z))
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
Filter by species:
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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.
Click on an edge to display the reaction(s).
String Representations
InChiKey (Click to copy)
AKXVYSGNVPQCOD-BEAHYUJTSA-N
InChi (Click to copy)
InChI=1S/C61H112N2O16/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-52(70)63-47(48(67)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)45-76-59-56(73)58(55(72)51(44-65)77-59)79-61(60(74)75)42-49(68)53(62-46(3)66)57(78-61)54(71)50(69)43-64/h18-19,38,40,47-51,53-59,64-65,67-69,71-73H,4-17,20-37,39,41-45H2,1-3H3,(H,62,66)(H,63,70)(H,74,75)/b19-18-,40-38+/t47-,48+,49-,50+,51+,53+,54+,55-,56+,57+,58-,59+,61-/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@]2(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C2)C(O)=O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
79
Rings
2
Aromatic Rings
0
Rotatable Bonds
49
Van der Waals Molecular Volume
1188.58
Topological Polar Surface Area
298.40
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
16
logP
12.82
Molar Refractivity
313.82
Admin
Created at
-
Updated at
26th Jul 2021