Structure Database (LMSD)
Common Name
GM4(d18:1/22:0)
Systematic Name
NeuAcα2-3Galβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601AA04
Formula
Exact Mass
Calculate m/z
1074.754238
Sum Composition
Status
Active (generated by computational methods)
3D model of GM4(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)
AFUBUHOCMLNTEF-BYAYFUAASA-N
InChi (Click to copy)
InChI=1S/C57H106N2O16/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-48(66)59-43(44(63)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)41-72-55-52(69)54(51(68)47(40-61)73-55)75-57(56(70)71)38-45(64)49(58-42(3)62)53(74-57)50(67)46(65)39-60/h34,36,43-47,49-55,60-61,63-65,67-69H,4-33,35,37-41H2,1-3H3,(H,58,62)(H,59,66)(H,70,71)/b36-34+/t43-,44+,45-,46+,47+,49+,50+,51-,52+,53+,54-,55+,57-/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
75
Rings
2
Aromatic Rings
0
Rotatable Bonds
46
Van der Waals Molecular Volume
1122.02
Topological Polar Surface Area
298.40
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
16
logP
11.48
Molar Refractivity
295.45
Admin
Created at
-
Updated at
26th Jul 2021