In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
LM ID
LMSP0505BE04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2041.108241
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)
AQUBHHWZKDYMDR-NPNJNORJSA-N
InChi (Click to copy)
InChI=1S/C94H168N4O43/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-62(111)98-52(53(110)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)48-126-90-76(122)74(120)83(61(47-106)134-90)138-94-79(125)86(69(115)57(43-102)130-94)141-89-65(97-51(5)109)72(118)82(60(46-105)133-89)137-93-78(124)85(68(114)56(42-101)129-93)140-88-64(96-50(4)108)71(117)81(59(45-104)132-88)136-92-77(123)84(67(113)55(41-100)128-92)139-87-63(95-49(3)107)70(116)80(58(44-103)131-87)135-91-75(121)73(119)66(112)54(40-99)127-91/h36,38,52-61,63-94,99-106,110,112-125H,6-35,37,39-48H2,1-5H3,(H,95,107)(H,96,108)(H,97,109)(H,98,111)/b38-36+/t52-,53+,54?,55?,56?,57?,58?,59?,60?,61?,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-,93-,94-/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)CCCCCCCCCCCCCCCCCCCCC)[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
141
Rings
8
Aromatic Rings
0
Rotatable Bonds
63
Van der Waals Molecular Volume
1944.65
Topological Polar Surface Area
745.93
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
43
logP
9.52
Molar Refractivity
515.03