In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-4(Fucα1-3)GlcNAcβ1-6(Galβ1-3)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:0)
LM ID
LMSP0502AH06
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2040.149377
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)
UDQABTKHGXUQAC-KQBWRCIYSA-N
InChi (Click to copy)
InChI=1S/C96H173N3O42/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(109)99-55(56(108)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-126-91-80(123)75(118)83(60(47-103)133-91)136-95-81(124)76(119)84(61(48-104)134-95)137-96-82(125)88(70(113)59(46-102)131-96)141-90-65(97-53(4)106)86(139-94-79(122)74(117)69(112)58(45-101)130-94)71(114)63(135-90)51-127-89-66(98-54(5)107)87(140-92-77(120)72(115)67(110)52(3)128-92)85(62(49-105)132-89)138-93-78(121)73(116)68(111)57(44-100)129-93/h40,42,52,55-63,65-96,100-105,108,110-125H,6-39,41,43-51H2,1-5H3,(H,97,106)(H,98,107)(H,99,109)/b42-40+/t52?,55-,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+,93-,94-,95-,96?/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)CCCCCCCCCCCCCCCCCCCCCCCCC)[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
141
Rings
8
Aromatic Rings
0
Rotatable Bonds
65
Van der Waals Molecular Volume
1962.10
Topological Polar Surface Area
716.83
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
42
logP
11.68
Molar Refractivity
520.00