In-Silico Structure Database (LMISSD)
Systematic Name
GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
LM ID
LMSP0505BH03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1997.082026
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)
ROHIZKVXEANSNC-UGDHLALCSA-N
InChi (Click to copy)
InChI=1S/C92H164N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-60(108)96-51(52(107)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-123-88-74(119)72(117)79(58(44-102)131-88)133-91-75(120)82(66(111)54(40-98)127-91)137-86-62(94-49(5)105)70(115)78(57(43-101)129-86)132-90-76(121)84(68(113)55(41-99)126-90)138-87-63(95-50(6)106)81(135-89-73(118)71(116)64(109)47(3)124-89)80(59(45-103)130-87)134-92-77(122)83(67(112)56(42-100)128-92)136-85-61(93-48(4)104)69(114)65(110)53(39-97)125-85/h35,37,47,51-59,61-92,97-103,107,109-122H,7-34,36,38-46H2,1-6H3,(H,93,104)(H,94,105)(H,95,106)(H,96,108)/b37-35+/t47?,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)
CC1O[C@@H](O[C@@H]2[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@@H](O[C@H]4OC(CO)[C@H](O)[C@@H](O)C4NC(C)=O)C3O)C(CO)O[C@H](O[C@H]3C(O)[C@H](OC(CO)[C@H]3O)O[C@H]3C(CO)O[C@H](O[C@@H]4[C@H](O)C(CO)O[C@H](O[C@H]5C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]5O)C4O)C(NC(C)=O)[C@@H]3O)C2NC(C)=O)[C@H](O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
138
Rings
8
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1901.26
Topological Polar Surface Area
725.70
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
42
logP
9.48
Molar Refractivity
503.89