In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcα1-3GalNAcβ1-3(Fucα1-2Galβ1-3GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
LM ID
LMSP0502AV01
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1941.019426
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)
BSIPDGRVANKXAJ-HALKNYEKSA-N
InChi (Click to copy)
InChI=1S/C88H156N4O42/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-48(103)47(92-56(104)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)42-119-84-71(116)68(113)74(53(39-97)125-84)128-86-72(117)69(114)75(54(40-98)126-86)129-87-73(118)79(133-83-58(90-45(5)101)77(63(108)51(37-95)123-83)131-81-57(89-44(4)100)65(110)61(106)49(35-93)121-81)76(55(41-99)127-87)130-82-59(91-46(6)102)78(64(109)52(38-96)122-82)132-88-80(67(112)62(107)50(36-94)124-88)134-85-70(115)66(111)60(105)43(3)120-85/h31,33,43,47-55,57-88,93-99,103,105-118H,7-30,32,34-42H2,1-6H3,(H,89,100)(H,90,101)(H,91,102)(H,92,104)/b33-31+/t43?,47-,48+,49?,50?,51?,52?,53?,54?,55?,57?,58?,59?,60+,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-/m0/s1
SMILES (Click to copy)
CC1O[C@@H](OC2[C@H](OC(CO)[C@@H](O)[C@H]2O)O[C@H]2C(NC(C)=O)[C@H](OC(CO)[C@H]2O)O[C@H]2[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@@H](O[C@@H]4OC(CO)[C@@H](O)[C@@H](O)C4NC(C)=O)C3NC(C)=O)C(O)[C@H](OC2CO)O[C@@H]2C(CO)O[C@H](O[C@H]3C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]3O)C(O)[C@@H]2O)[C@H](O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
134
Rings
8
Aromatic Rings
0
Rotatable Bonds
56
Van der Waals Molecular Volume
1832.06
Topological Polar Surface Area
725.70
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
42
logP
7.92
Molar Refractivity
485.43