In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
LM ID
LMSP0505BE06
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2097.170841
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)
PDCMULZWNKCOSN-PIINKIKWSA-N
InChi (Click to copy)
InChI=1S/C98H176N4O43/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(115)102-56(57(114)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-130-94-80(126)78(124)87(65(51-110)138-94)142-98-83(129)90(73(119)61(47-106)134-98)145-93-69(101-55(5)113)76(122)86(64(50-109)137-93)141-97-82(128)89(72(118)60(46-105)133-97)144-92-68(100-54(4)112)75(121)85(63(49-108)136-92)140-96-81(127)88(71(117)59(45-104)132-96)143-91-67(99-53(3)111)74(120)84(62(48-107)135-91)139-95-79(125)77(123)70(116)58(44-103)131-95/h40,42,56-65,67-98,103-110,114,116-129H,6-39,41,43-52H2,1-5H3,(H,99,111)(H,100,112)(H,101,113)(H,102,115)/b42-40+/t56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,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-,97-,98-/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)CCCCCCCCCCCCCCCCCCCCCCCCC)[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
145
Rings
8
Aromatic Rings
0
Rotatable Bonds
67
Van der Waals Molecular Volume
2013.85
Topological Polar Surface Area
745.93
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
43
logP
11.08
Molar Refractivity
533.50