Structure Database (LMSD)
Systematic Name
Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0505AH06
Formula
Exact Mass
Calculate m/z
1878.096552
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)
HFBQUULZWUHJEX-JFCZQBIRSA-N
InChi (Click to copy)
InChI=1S/C90H163N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(103)93-54(55(102)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-117-86-76(115)73(112)79(61(49-99)124-86)125-89-77(116)81(68(107)58(46-96)121-89)128-84-63(91-52(4)100)70(109)78(60(48-98)123-84)126-90-83(130-87-74(113)71(110)65(104)51(3)118-87)82(69(108)59(47-97)122-90)129-85-64(92-53(5)101)80(67(106)57(45-95)119-85)127-88-75(114)72(111)66(105)56(44-94)120-88/h40,42,51,54-61,63-90,94-99,102,104-116H,6-39,41,43-50H2,1-5H3,(H,91,100)(H,92,101)(H,93,103)/b42-40+/t51-,54+,55-,56-,57-,58-,59-,60-,61-,63-,64-,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+/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](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(=O)C)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[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
130
Rings
7
Aromatic Rings
0
Rotatable Bonds
62
Van der Waals Molecular Volume
1826.71
Topological Polar Surface Area
635.61
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
37
logP
12.14
Molar Refractivity
484.32
Admin
Created at
-
Updated at
26th Jul 2021