Structure Database (LMSD)
Systematic Name
GalNAcα1-3Galβ1-3GlcNAcβ1-3(Fucα1-2Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0504BJ04
Formula
Exact Mass
Calculate m/z
2390.245525
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)
DMBMHHQRSIPGHX-QMADCFKESA-N
InChi (Click to copy)
InChI=1S/C108H191N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-68(127)113-57(58(126)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)50-146-103-87(142)85(140)91(66(49-121)156-103)158-105-88(143)96(80(135)64(47-119)153-105)163-101-72(112-56(7)125)94(78(133)63(46-118)151-101)160-107-90(145)97(164-102-71(111-55(6)124)93(77(132)62(45-117)152-102)159-106-89(144)95(79(134)65(48-120)154-106)162-100-69(109-53(4)122)82(137)74(129)59(42-114)150-100)81(136)67(157-107)51-147-99-70(110-54(5)123)92(76(131)61(44-116)149-99)161-108-98(84(139)75(130)60(43-115)155-108)165-104-86(141)83(138)73(128)52(3)148-104/h38,40,52,57-67,69-108,114-121,126,128-145H,8-37,39,41-51H2,1-7H3,(H,109,122)(H,110,123)(H,111,124)(H,112,125)(H,113,127)/b40-38+/t52-,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,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](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[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]7NC(=O)C)[C@H]6O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
165
Rings
10
Aromatic Rings
0
Rotatable Bonds
69
Van der Waals Molecular Volume
2249.60
Topological Polar Surface Area
897.01
Hydrogen Bond Donors
32
Hydrogen Bond Acceptors
52
logP
9.49
Molar Refractivity
596.09
Admin
Created at
-
Updated at
26th Jul 2021