In-Silico Structure Database (LMISSD)
Systematic Name
Fucα1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
LM ID
LMSP0505CN08
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1860.085987
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505]
String Representations
InChiKey (Click to copy)
HCXIERVXIKPMAM-MIGDHWKXSA-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-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O)C3NC(C)=O)C2O)C(CO)O[C@H]1O[C@H]1[C@@H](O)C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C1O
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