Structure Database (LMSD)
Common Name
asialo-GM2(d18:1/24:0)
Systematic Name
GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0503AA05
Formula
Exact Mass
Calculate m/z
1176.822318
Sum Composition
Status
Active (generated by computational methods)
3D model of asialo-GM2(d18:1/24:0)
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)
XHRLJIMJGVPKKZ-UZJHPJMBSA-N
InChi (Click to copy)
InChI=1S/C62H116N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-50(70)64-45(46(69)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)43-77-61-56(75)54(73)59(48(41-66)79-61)82-62-57(76)55(74)58(49(42-67)80-62)81-60-51(63-44(3)68)53(72)52(71)47(40-65)78-60/h36,38,45-49,51-62,65-67,69,71-76H,4-35,37,39-43H2,1-3H3,(H,63,68)(H,64,70)/b38-36+/t45-,46+,47+,48+,49+,51+,52-,53+,54+,55+,56+,57+,58-,59+,60-,61+,62-/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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
82
Rings
3
Aromatic Rings
0
Rotatable Bonds
48
Van der Waals Molecular Volume
1216.38
Topological Polar Surface Area
322.09
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
18
logP
12.31
Molar Refractivity
322.65
Admin
Created at
-
Updated at
26th Jul 2021