Structure Database (LMSD)
Systematic Name
Galα1-3Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0505BT03
Formula
Exact Mass
Calculate m/z
3067.446989
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)
ZFLCCQBSBDNUDM-FQUAXQQTSA-N
InChi (Click to copy)
InChI=1S/C132H230N6O73/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-76(157)138-60(61(156)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)52-184-124-102(178)98(174)113(73(51-150)198-124)206-130-103(179)114(85(161)65(43-142)192-130)207-121-79(135-57(5)153)93(169)111(71(49-148)195-121)204-131-107(183)118(89(165)75(200-131)54-186-120-78(134-56(4)152)91(167)109(69(47-146)194-120)202-128-104(180)115(86(162)66(44-143)190-128)210-126-100(176)96(172)83(159)63(41-140)188-126)209-123-81(137-59(7)155)94(170)112(72(50-149)197-123)205-132-106(182)117(88(164)74(199-132)53-185-119-77(133-55(3)151)90(166)108(68(46-145)193-119)201-125-99(175)95(171)82(158)62(40-139)187-125)208-122-80(136-58(6)154)92(168)110(70(48-147)196-122)203-129-105(181)116(87(163)67(45-144)191-129)211-127-101(177)97(173)84(160)64(42-141)189-127/h36,38,60-75,77-132,139-150,156,158-183H,8-35,37,39-54H2,1-7H3,(H,133,151)(H,134,152)(H,135,153)(H,136,154)(H,137,155)(H,138,157)/b38-36+/t60-,61+,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-,129-,130-,131-,132-/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]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
211
Rings
14
Aromatic Rings
0
Rotatable Bonds
81
Van der Waals Molecular Volume
2808.31
Topological Polar Surface Area
1250.99
Hydrogen Bond Donors
45
Hydrogen Bond Acceptors
73
logP
6.27
Molar Refractivity
743.09
Admin
Created at
-
Updated at
26th Jul 2021