Structure Database (LMSD)
Systematic Name
GalNAcα1-3(Fucα1-2)Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0505BM08
Formula
Exact Mass
Calculate m/z
1860.085987
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)
KMJIMTOSGVKTIH-QEWXBMHISA-N
InChi (Click to copy)
InChI=1S/C90H161N3O36/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/h21-22,41,43,51-52,55-61,63-90,94-98,101,103-115H,7-20,23-40,42,44-50H2,1-6H3,(H,91,99)(H,92,100)(H,93,102)/b22-21-,43-41+/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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
129
Rings
7
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1815.28
Topological Polar Surface Area
615.38
Hydrogen Bond Donors
22
Hydrogen Bond Acceptors
36
logP
12.66
Molar Refractivity
482.32
Admin
Created at
-
Updated at
26th Jul 2021