In-Silico Structure Database (LMISSD)
Systematic Name
GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
LM ID
LMSP0505BF06
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1935.118016
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)
UYENHZQMHZTDKO-RUPFHSKVSA-N
InChi (Click to copy)
InChI=1S/C92H166N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(108)96-55(56(107)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-121-89-76(117)75(116)82(63(50-103)128-89)131-92-79(120)85(71(112)60(47-100)125-92)134-88-67(95-54(5)106)74(115)81(62(49-102)127-88)130-91-78(119)84(70(111)59(46-99)124-91)133-87-66(94-53(4)105)73(114)80(61(48-101)126-87)129-90-77(118)83(69(110)58(45-98)123-90)132-86-65(93-52(3)104)72(113)68(109)57(44-97)122-86/h40,42,55-63,65-92,97-103,107,109-120H,6-39,41,43-51H2,1-5H3,(H,93,104)(H,94,105)(H,95,106)(H,96,108)/b42-40+/t55-,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-/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[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5NC(C)=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](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C1O
References
Calculated Physicochemical Properties
Heavy Atoms
134
Rings
7
Aromatic Rings
0
Rotatable Bonds
64
Van der Waals Molecular Volume
1878.46
Topological Polar Surface Area
664.71
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
11.54
Molar Refractivity
497.81