Structure Database (LMSD)
Systematic Name
GalNAcα1-3(Fucα1-2)Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0505BM06
Formula
Exact Mass
Calculate m/z
1862.101637
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)
OYZJVBGXOBFUMD-NOZBJEOPSA-N
InChi (Click to copy)
InChI=1S/C90H163N3O36/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-62(102)93-55(56(101)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)50-116-86-76(114)73(111)78(60(48-97)123-86)124-89-77(115)81(68(106)58(46-95)120-89)127-85-64(92-54(6)100)80(126-87-74(112)71(109)65(103)51(3)117-87)79(61(49-98)122-85)125-90-83(129-88-75(113)72(110)66(104)52(4)118-88)82(69(107)59(47-96)121-90)128-84-63(91-53(5)99)70(108)67(105)57(45-94)119-84/h41,43,51-52,55-61,63-90,94-98,101,103-115H,7-40,42,44-50H2,1-6H3,(H,91,99)(H,92,100)(H,93,102)/b43-41+/t51-,52-,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]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]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[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
129
Rings
7
Aromatic Rings
0
Rotatable Bonds
61
Van der Waals Molecular Volume
1817.92
Topological Polar Surface Area
615.38
Hydrogen Bond Donors
22
Hydrogen Bond Acceptors
36
logP
12.88
Molar Refractivity
482.41
Admin
Created at
-
Updated at
26th Jul 2021