In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-4(Fucα1-3)GlcNAcβ1-6(Galβ1-3)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
LM ID
LMSP0502AH04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1984.086777
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]
String Representations
InChiKey (Click to copy)
ORESGZDXPZMTRL-DOLZZNCUSA-N
InChi (Click to copy)
InChI=1S/C92H165N3O42/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-60(105)95-51(52(104)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)46-122-87-76(119)71(114)79(56(43-99)129-87)132-91-77(120)72(115)80(57(44-100)130-91)133-92-78(121)84(66(109)55(42-98)127-92)137-86-61(93-49(4)102)82(135-90-75(118)70(113)65(108)54(41-97)126-90)67(110)59(131-86)47-123-85-62(94-50(5)103)83(136-88-73(116)68(111)63(106)48(3)124-88)81(58(45-101)128-85)134-89-74(117)69(112)64(107)53(40-96)125-89/h36,38,48,51-59,61-92,96-101,104,106-121H,6-35,37,39-47H2,1-5H3,(H,93,102)(H,94,103)(H,95,105)/b38-36+/t48?,51-,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)
CC1O[C@@H](O[C@@H]2[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)C(CO)O[C@H](OCC3O[C@H](O[C@H]4C(O)[C@H](OC(CO)[C@H]4O)O[C@@H]4C(CO)O[C@H](O[C@H]5C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]5O)C(O)[C@@H]4O)C(NC(C)=O)[C@H](O[C@H]4OC(CO)[C@@H](O)[C@@H](O)C4O)[C@@H]3O)C2NC(C)=O)[C@H](O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
137
Rings
8
Aromatic Rings
0
Rotatable Bonds
61
Van der Waals Molecular Volume
1892.90
Topological Polar Surface Area
716.83
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
42
logP
10.12
Molar Refractivity
501.53