In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
LM ID
LMSP0505CI06
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1878.096552
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)
BHEAXGMRCRCQRP-CRSRSPECSA-N
InChi (Click to copy)
InChI=1S/C90H163N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(103)93-54(55(102)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-117-86-75(114)72(111)79(60(48-98)124-86)126-90-76(115)82(67(106)57(45-95)121-90)129-84-63(91-52(4)100)69(108)78(59(47-97)122-84)125-89-77(116)83(68(107)58(46-96)120-89)130-85-64(92-53(5)101)81(128-88-74(113)71(110)66(105)56(44-94)119-88)80(61(49-99)123-85)127-87-73(112)70(109)65(104)51(3)118-87/h40,42,51,54-61,63-90,94-99,102,104-116H,6-39,41,43-50H2,1-5H3,(H,91,100)(H,92,101)(H,93,103)/b42-40+/t51?,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-/m0/s1
SMILES (Click to copy)
CC1O[C@@H](O[C@@H]2[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)C(NC(C)=O)[C@H](OC2CO)O[C@H]2C(O)[C@H](OC(CO)[C@H]2O)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)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]4O)C3O)C(NC(C)=O)[C@@H]2O)[C@H](O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
130
Rings
7
Aromatic Rings
0
Rotatable Bonds
62
Van der Waals Molecular Volume
1826.71
Topological Polar Surface Area
635.61
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
37
logP
12.14
Molar Refractivity
484.32