Structure Database (LMSD)
Common Name
GM4(d18:1/20:0)
Systematic Name
NeuAcα2-3Galβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601AA03
Formula
Exact Mass
Calculate m/z
1046.722938
Sum Composition
Status
Computationally Generated
3D model of GM4(d18:1/20:0)
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)
ZHNKBYJDADPECR-CJIBULCKSA-N
InChi (Click to copy)
InChI=1S/C55H102N2O16/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-46(64)57-41(42(61)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)39-70-53-50(67)52(49(66)45(38-59)71-53)73-55(54(68)69)36-43(62)47(56-40(3)60)51(72-55)48(65)44(63)37-58/h32,34,41-45,47-53,58-59,61-63,65-67H,4-31,33,35-39H2,1-3H3,(H,56,60)(H,57,64)(H,68,69)/b34-32+/t41-,42+,43-,44+,45+,47+,48+,49-,50+,51+,52-,53+,55-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
73
Rings
2
Aromatic Rings
0
Rotatable Bonds
44
Van der Waals Molecular Volume
1087.42
Topological Polar Surface Area
298.40
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
16
logP
10.70
Molar Refractivity
286.21
Admin
Created at
-
Updated at
21st Jul 2021