In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
LM ID
LMSP0505AP05
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2069.139541
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)
GDHJOWHAJHRIID-DBWOPDFKSA-N
InChi (Click to copy)
InChI=1S/C96H172N4O43/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(112)100-54(55(111)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-128-92-80(125)77(122)86(62(48-107)136-92)141-95-81(126)87(70(115)58(44-103)132-95)142-90-67(99-53(5)110)74(119)85(61(47-106)135-90)140-96-82(127)88(143-91-66(98-52(4)109)73(118)84(60(46-105)134-91)139-94-79(124)76(121)69(114)57(43-102)131-94)71(116)63(137-96)50-129-89-65(97-51(3)108)72(117)83(59(45-104)133-89)138-93-78(123)75(120)68(113)56(42-101)130-93/h38,40,54-63,65-96,101-107,111,113-127H,6-37,39,41-50H2,1-5H3,(H,97,108)(H,98,109)(H,99,110)(H,100,112)/b40-38+/t54-,55+,56?,57?,58?,59?,60?,61?,62?,63?,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-,95-,96-/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC(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]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)[C@H](O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
143
Rings
8
Aromatic Rings
0
Rotatable Bonds
65
Van der Waals Molecular Volume
1979.25
Topological Polar Surface Area
745.93
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
43
logP
10.30
Molar Refractivity
524.26