In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
LM ID
LMSP0505CJ04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1968.091862
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)
WXNYSZHCVBFVCV-MWLHUSATSA-N
InChi (Click to copy)
InChI=1S/C92H165N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-60(105)95-52(53(104)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)47-121-87-75(118)71(114)78(57(44-99)129-87)130-91-76(119)83(66(109)55(42-97)125-91)135-85-61(93-50(5)102)81(133-89-73(116)69(112)64(107)49(4)123-89)80(59(46-101)128-85)132-92-77(120)84(67(110)56(43-98)126-92)136-86-62(94-51(6)103)82(134-90-74(117)70(113)65(108)54(41-96)124-90)79(58(45-100)127-86)131-88-72(115)68(111)63(106)48(3)122-88/h37,39,48-49,52-59,61-92,96-101,104,106-120H,7-36,38,40-47H2,1-6H3,(H,93,102)(H,94,103)(H,95,105)/b39-37+/t48?,49?,52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,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-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)C2O)C(CO)O[C@H]1O[C@H]1[C@@H](O)C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C1O
References
Calculated Physicochemical Properties
Heavy Atoms
136
Rings
8
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1884.11
Topological Polar Surface Area
696.60
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
41
logP
10.86
Molar Refractivity
499.63