Structure Database (LMSD)
Common Name
asialo-GM2(d18:1/26:1(17Z))
Systematic Name
GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0503AA08
Formula
Exact Mass
Calculate m/z
1202.837968
Sum Composition
Status
Active (generated by computational methods)
3D model of asialo-GM2(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
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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)
RLUQFQOWDXKFCR-AULADUCPSA-N
InChi (Click to copy)
InChI=1S/C64H118N2O18/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(72)66-47(48(71)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)45-79-63-58(77)56(75)61(50(43-68)81-63)84-64-59(78)57(76)60(51(44-69)82-64)83-62-53(65-46(3)70)55(74)54(73)49(42-67)80-62/h18-19,38,40,47-51,53-64,67-69,71,73-78H,4-17,20-37,39,41-45H2,1-3H3,(H,65,70)(H,66,72)/b19-18-,40-38+/t47-,48+,49+,50+,51+,53+,54-,55+,56+,57+,58+,59+,60-,61+,62-,63+,64-/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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
84
Rings
3
Aromatic Rings
0
Rotatable Bonds
49
Van der Waals Molecular Volume
1248.34
Topological Polar Surface Area
322.09
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
18
logP
12.86
Molar Refractivity
331.79
Admin
Created at
-
Updated at
26th Jul 2021