Structure Database (LMSD)
Systematic Name
Galβ1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0505CD01
Formula
Exact Mass
Calculate m/z
2468.20445
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)
QSVJOTQJVFDFSU-QXODGWHGSA-N
InChi (Click to copy)
InChI=1S/C108H189N5O57/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-53(128)52(113-64(129)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)46-149-102-83(144)80(141)91(62(44-122)160-102)164-107-85(146)95(72(133)56(38-116)154-107)168-100-67(111-50(6)126)76(137)89(60(42-120)158-100)162-105-84(145)94(71(132)55(37-115)152-105)167-99-66(110-49(5)125)77(138)90(61(43-121)157-99)163-106-86(147)97(74(135)57(39-117)153-106)170-101-68(112-51(7)127)93(166-103-81(142)78(139)69(130)47(3)150-103)92(63(45-123)159-101)165-108-87(148)96(73(134)58(40-118)155-108)169-98-65(109-48(4)124)75(136)88(59(41-119)156-98)161-104-82(143)79(140)70(131)54(36-114)151-104/h32,34,47,52-63,65-108,114-123,128,130-148H,8-31,33,35-46H2,1-7H3,(H,109,124)(H,110,125)(H,111,126)(H,112,127)(H,113,129)/b34-32+/t47-,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,65-,66-,67-,68-,69-,70+,71+,72+,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+/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@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9NC(=O)C)[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]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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
170
Rings
11
Aromatic Rings
0
Rotatable Bonds
66
Van der Waals Molecular Volume
2281.19
Topological Polar Surface Area
978.23
Hydrogen Bond Donors
35
Hydrogen Bond Acceptors
57
logP
6.69
Molar Refractivity
604.07
Admin
Created at
-
Updated at
26th Jul 2021