Structure Database (LMSD)
Systematic Name
Galα1-3Galβ1-4GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0505BS04
Formula
Exact Mass
Calculate m/z
2933.425464
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)
BZHRXGWNODDWDP-YMFRLILRSA-N
InChi (Click to copy)
InChI=1S/C128H224N6O68/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-76(152)134-61(62(151)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)53-177-121-100(171)97(168)110(73(52-145)190-121)197-126-101(172)111(85(156)66(45-138)185-126)198-118-79(131-58(5)148)93(164)108(71(50-143)187-118)195-128-105(176)115(89(160)75(192-128)55-179-117-78(130-57(4)147)91(162)106(69(48-141)186-117)193-124-102(173)112(86(157)67(46-139)183-124)201-122-98(169)95(166)83(154)64(43-136)181-122)200-120-81(133-60(7)150)94(165)109(72(51-144)189-120)196-127-104(175)114(88(159)74(191-127)54-178-116-77(129-56(3)146)90(161)82(153)63(42-135)180-116)199-119-80(132-59(6)149)92(163)107(70(49-142)188-119)194-125-103(174)113(87(158)68(47-140)184-125)202-123-99(170)96(167)84(155)65(44-137)182-123/h38,40,61-75,77-128,135-145,151,153-176H,8-37,39,41-55H2,1-7H3,(H,129,146)(H,130,147)(H,131,148)(H,132,149)(H,133,150)(H,134,152)/b40-38+/t61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,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-,116+,117+,118-,119-,120-,121+,122+,123+,124-,125-,126-,127-,128-/m0/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](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]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(=O)C)[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@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[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
202
Rings
13
Aromatic Rings
0
Rotatable Bonds
80
Van der Waals Molecular Volume
2707.52
Topological Polar Surface Area
1169.77
Hydrogen Bond Donors
42
Hydrogen Bond Acceptors
68
logP
7.51
Molar Refractivity
716.64
Admin
Created at
-
Updated at
26th Jul 2021