Structure Database (LMSD)
Common Name
asialo-GM2(d18:1/22:0)
Systematic Name
GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0503AA04
Formula
Exact Mass
Calculate m/z
1148.791018
Sum Composition
Status
Active (generated by computational methods)
3D model of asialo-GM2(d18:1/22:0)
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.
Click on an edge to display the reaction(s).
String Representations
InChiKey (Click to copy)
WEORQUFMQXRODD-AJCNIWDBSA-N
InChi (Click to copy)
InChI=1S/C60H112N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-48(68)62-43(44(67)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)41-75-59-54(73)52(71)57(46(39-64)77-59)80-60-55(74)53(72)56(47(40-65)78-60)79-58-49(61-42(3)66)51(70)50(69)45(38-63)76-58/h34,36,43-47,49-60,63-65,67,69-74H,4-33,35,37-41H2,1-3H3,(H,61,66)(H,62,68)/b36-34+/t43-,44+,45+,46+,47+,49+,50-,51+,52+,53+,54+,55+,56-,57+,58-,59+,60-/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
80
Rings
3
Aromatic Rings
0
Rotatable Bonds
46
Van der Waals Molecular Volume
1181.78
Topological Polar Surface Area
322.09
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
18
logP
11.53
Molar Refractivity
313.42
Admin
Created at
-
Updated at
26th Jul 2021