Structure Database (LMSD)
Systematic Name
Fucα1-2Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0505AX06
Formula
Exact Mass
Calculate m/z
2389.286661
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
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
FGBXSBQMRCZBLU-IDGLRAFKSA-N
InChi (Click to copy)
InChI=1S/C110H196N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-70(127)114-60(61(126)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)54-146-104-89(143)86(140)94(69(53-122)156-104)158-108-91(145)97(79(133)65(49-118)151-108)162-101-71(111-57(5)123)81(135)92(67(51-120)154-101)157-107-90(144)96(78(132)64(48-117)150-107)161-102-72(112-58(6)124)82(136)93(68(52-121)155-102)159-110-100(165-106-88(142)84(138)75(129)56(4)148-106)98(80(134)66(50-119)153-110)163-103-73(113-59(7)125)95(77(131)63(47-116)149-103)160-109-99(85(139)76(130)62(46-115)152-109)164-105-87(141)83(137)74(128)55(3)147-105/h42,44,55-56,60-69,71-110,115-122,126,128-145H,8-41,43,45-54H2,1-7H3,(H,111,123)(H,112,124)(H,113,125)(H,114,127)/b44-42+/t55-,56-,60+,61-,62-,63-,64-,65-,66-,67-,68-,69-,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+,109+,110+/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](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]7NC(=O)C)[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]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
165
Rings
10
Aromatic Rings
0
Rotatable Bonds
71
Van der Waals Molecular Volume
2267.05
Topological Polar Surface Area
867.91
Hydrogen Bond Donors
31
Hydrogen Bond Acceptors
51
logP
11.65
Molar Refractivity
601.06
Admin
Created at
-
Updated at
26th Jul 2021