Structure Database (LMSD)
Common Name
X4 ganglioside(d18:1/26:1(17Z))
Systematic Name
NeuAcα2-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0601FW08
Formula
Exact Mass
Calculate m/z
2824.42434
Sum Composition
Status
Active (generated by computational methods)
3D model of X4 ganglioside(d18:1/26:1(17Z))
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)
WSIJNYHNLRWFEX-LIVPOBFLSA-N
InChi (Click to copy)
InChI=1S/C127H221N5O63/c1-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-78(149)132-66(67(146)46-44-42-40-38-36-34-23-21-19-17-15-13-11-2)58-172-118-98(165)94(161)103(74(54-138)183-118)184-122-99(166)111(87(154)70(50-134)176-122)191-115-80(129-63(7)143)108(188-119-95(162)91(158)83(150)59(3)173-119)104(75(55-139)180-115)185-123-100(167)112(88(155)71(51-135)177-123)192-116-81(130-64(8)144)109(189-120-96(163)92(159)84(151)60(4)174-120)105(76(56-140)181-116)186-124-101(168)113(89(156)72(52-136)178-124)193-117-82(131-65(9)145)110(190-121-97(164)93(160)85(152)61(5)175-121)106(77(57-141)182-117)187-125-102(169)114(90(157)73(53-137)179-125)195-127(126(170)171)48-68(147)79(128-62(6)142)107(194-127)86(153)69(148)49-133/h24-25,44,46,59-61,66-77,79-125,133-141,146-148,150-169H,10-23,26-43,45,47-58H2,1-9H3,(H,128,142)(H,129,143)(H,130,144)(H,131,145)(H,132,149)(H,170,171)/b25-24-,46-44+/t59-,60-,61-,66+,67-,68+,69-,70-,71-,72-,73-,74-,75-,76-,77-,79-,80-,81-,82-,83-,84-,85-,86-,87+,88+,89+,90+,91-,92-,93-,94-,95+,96+,97+,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111+,112+,113+,114+,115+,116+,117+,118-,119-,120-,121-,122+,123+,124+,125+,127+/m1/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@]9(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C9)C(O)=O)[C@H]8O)[C@H](O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[C@H]7NC(=O)C)[C@H]6O)[C@H](O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
195
Rings
12
Aromatic Rings
0
Rotatable Bonds
79
Van der Waals Molecular Volume
2644.99
Topological Polar Surface Area
1076.52
Hydrogen Bond Donors
38
Hydrogen Bond Acceptors
63
logP
10.88
Molar Refractivity
699.74
Admin
Created at
-
Updated at
26th Jul 2021