Structure Database (LMSD)
Systematic Name
NeuAcα2-3Galβ1-4GlcNAcβ1-3(Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601FZ04
Formula
Exact Mass
Calculate m/z
2640.314395
Sum Composition
Status
Active (generated by computational methods)
3D model of
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)
SYFGQIWAXKXLSY-JKKZLIOPSA-N
InChi (Click to copy)
InChI=1S/C117H205N5O60/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-72(139)122-59(60(136)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)52-161-109-92(155)89(152)99(70(51-131)171-109)175-112-93(156)101(80(143)64(45-125)165-112)177-107-75(120-57(6)134)85(148)96(68(49-129)169-107)173-113-94(157)102(178-108-76(121-58(7)135)86(149)97(69(50-130)170-108)174-114-95(158)103(81(144)65(46-126)166-114)182-117(116(159)160)42-61(137)73(118-55(4)132)100(181-117)78(141)62(138)43-123)83(146)71(172-113)53-162-106-74(119-56(5)133)84(147)98(67(48-128)168-106)176-115-105(180-110-90(153)87(150)77(140)54(3)163-110)104(82(145)66(47-127)167-115)179-111-91(154)88(151)79(142)63(44-124)164-111/h38,40,54,59-71,73-115,123-131,136-138,140-158H,8-37,39,41-53H2,1-7H3,(H,118,132)(H,119,133)(H,120,134)(H,121,135)(H,122,139)(H,159,160)/b40-38+/t54-,59+,60-,61+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,73-,74-,75-,76-,77-,78-,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+,117+/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]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](O)[C@H]7O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(=O)C)[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@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
182
Rings
11
Aromatic Rings
0
Rotatable Bonds
75
Van der Waals Molecular Volume
2460.62
Topological Polar Surface Area
1035.76
Hydrogen Bond Donors
37
Hydrogen Bond Acceptors
60
logP
8.52
Molar Refractivity
649.49
Admin
Created at
-
Updated at
26th Jul 2021