In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
LM ID
LMSP0505BE03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2013.076941
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)
XFSHYGCIZHHFGS-MHSSHIANSA-N
InChi (Click to copy)
InChI=1S/C92H164N4O43/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-60(109)96-50(51(108)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)46-124-88-74(120)72(118)81(59(45-104)132-88)136-92-77(123)84(67(113)55(41-100)128-92)139-87-63(95-49(5)107)70(116)80(58(44-103)131-87)135-91-76(122)83(66(112)54(40-99)127-91)138-86-62(94-48(4)106)69(115)79(57(43-102)130-86)134-90-75(121)82(65(111)53(39-98)126-90)137-85-61(93-47(3)105)68(114)78(56(42-101)129-85)133-89-73(119)71(117)64(110)52(38-97)125-89/h34,36,50-59,61-92,97-104,108,110-123H,6-33,35,37-46H2,1-5H3,(H,93,105)(H,94,106)(H,95,107)(H,96,109)/b36-34+/t50-,51+,52?,53?,54?,55?,56?,57?,58?,59?,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-,91-,92-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](OC(CO)[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)C3NC(C)=O)C2O)[C@@H]1O)O[C@H]1[C@@H](O)C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](O[C@H]3[C@@H](O)C(CO)O[C@@H](O[C@@H]4C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]4O)C3O)C(NC(C)=O)[C@H]2O)C1O
References
Calculated Physicochemical Properties
Heavy Atoms
139
Rings
8
Aromatic Rings
0
Rotatable Bonds
61
Van der Waals Molecular Volume
1910.05
Topological Polar Surface Area
745.93
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
43
logP
8.74
Molar Refractivity
505.80