In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
LM ID
LMSP0505AU03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1940.060562
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)
DIMJJMTUCCGNKY-MKEKMGOESA-N
InChi (Click to copy)
InChI=1S/C90H161N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-58(103)93-50(51(102)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)45-119-85-73(116)69(112)76(55(42-97)127-85)128-89-74(117)81(64(107)53(40-95)123-89)133-84-60(92-49(6)101)80(132-87-71(114)67(110)62(105)47(4)121-87)78(57(44-99)126-84)130-90-75(118)82(65(108)54(41-96)124-90)134-83-59(91-48(5)100)79(131-86-70(113)66(109)61(104)46(3)120-86)77(56(43-98)125-83)129-88-72(115)68(111)63(106)52(39-94)122-88/h35,37,46-47,50-57,59-90,94-99,102,104-118H,7-34,36,38-45H2,1-6H3,(H,91,100)(H,92,101)(H,93,103)/b37-35+/t46?,47?,50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61+,62+,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(CO)[C@H](O)[C@H](O)C4O)[C@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)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)CCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C1O
References
Calculated Physicochemical Properties
Heavy Atoms
134
Rings
8
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1849.51
Topological Polar Surface Area
696.60
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
41
logP
10.08
Molar Refractivity
490.39