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
Active (generated by computational methods)
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
Main
Classification
Category
Main Class
Sub Class
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
References
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
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.
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Admin
Created at
-
Updated at
26th Jul 2021