In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
LM ID
LMSP0505CJ05
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1996.123162
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)
QVXRGQZUWQNKKK-PRQJANCPSA-N
InChi (Click to copy)
InChI=1S/C94H169N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(107)97-54(55(106)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)49-123-89-77(120)73(116)80(59(46-101)131-89)132-93-78(121)85(68(111)57(44-99)127-93)137-87-63(95-52(5)104)83(135-91-75(118)71(114)66(109)51(4)125-91)82(61(48-103)130-87)134-94-79(122)86(69(112)58(45-100)128-94)138-88-64(96-53(6)105)84(136-92-76(119)72(115)67(110)56(43-98)126-92)81(60(47-102)129-88)133-90-74(117)70(113)65(108)50(3)124-90/h39,41,50-51,54-61,63-94,98-103,106,108-122H,7-38,40,42-49H2,1-6H3,(H,95,104)(H,96,105)(H,97,107)/b41-39+/t50?,51?,54-,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+,91+,92-,93-,94-/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[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)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)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C1O
References
Calculated Physicochemical Properties
Heavy Atoms
138
Rings
8
Aromatic Rings
0
Rotatable Bonds
62
Van der Waals Molecular Volume
1918.71
Topological Polar Surface Area
696.60
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
41
logP
11.64
Molar Refractivity
508.86