Structure Database (LMSD)
Systematic Name
Fucα1-2Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0505CS05
Formula
Exact Mass
Calculate m/z
2215.197451
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)
JXJMVBZBRIEIKY-RHEQDOBZSA-N
InChi (Click to copy)
InChI=1S/C102H182N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(119)106-56(57(118)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-136-97-82(132)80(130)89(65(50-114)145-97)148-101-85(135)92(74(124)61(46-110)140-101)152-95-68(104-54(5)116)76(126)87(63(48-112)143-95)146-99-83(133)90(72(122)59(44-108)138-99)150-94-67(103-53(4)115)75(125)86(62(47-111)142-94)147-100-84(134)91(73(123)60(45-109)139-100)151-96-69(105-55(6)117)77(127)88(64(49-113)144-96)149-102-93(79(129)71(121)58(43-107)141-102)153-98-81(131)78(128)70(120)52(3)137-98/h39,41,52,56-65,67-102,107-114,118,120-135H,7-38,40,42-51H2,1-6H3,(H,103,115)(H,104,116)(H,105,117)(H,106,119)/b41-39+/t52-,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,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+/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]8O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
153
Rings
9
Aromatic Rings
0
Rotatable Bonds
67
Van der Waals Molecular Volume
2105.85
Topological Polar Surface Area
806.92
Hydrogen Bond Donors
29
Hydrogen Bond Acceptors
47
logP
10.58
Molar Refractivity
558.05
Admin
Created at
-
Updated at
26th Jul 2021