Structure Database (LMSD)
Systematic Name
Fucα1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0505CN08
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
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
HCXIERVXIKPMAM-MUNDZOEWSA-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)50-116-86-75(113)72(110)79(60(48-97)123-86)125-89-76(114)83(68(106)57(45-94)119-89)129-85-64(92-54(6)100)81(127-88-74(112)71(109)66(104)52(4)118-88)80(61(49-98)122-85)126-90-77(115)82(67(105)58(46-95)120-90)128-84-63(91-53(5)99)69(107)78(59(47-96)121-84)124-87-73(111)70(108)65(103)51(3)117-87/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]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]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
Other Databases
PubChem CID
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