In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
LM ID
LMSP0505BE05
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)
HTURVDJEOQUDJK-XOAATGMRSA-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(113)100-54(55(112)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-128-92-78(124)76(122)85(63(49-108)136-92)140-96-81(127)88(71(117)59(45-104)132-96)143-91-67(99-53(5)111)74(120)84(62(48-107)135-91)139-95-80(126)87(70(116)58(44-103)131-95)142-90-66(98-52(4)110)73(119)83(61(47-106)134-90)138-94-79(125)86(69(115)57(43-102)130-94)141-89-65(97-51(3)109)72(118)82(60(46-105)133-89)137-93-77(123)75(121)68(114)56(42-101)129-93/h38,40,54-63,65-96,101-108,112,114-127H,6-37,39,41-50H2,1-5H3,(H,97,109)(H,98,110)(H,99,111)(H,100,113)/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)
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)CCCCCCCCCCCCCCCCCCCCCCC)[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
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