In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcα1-3(Fucα1-2)Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:0)
LM ID
LMSP0502AJ06
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1878.096552
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)
LJKQXNUQEQYKMP-DLOCRQABSA-N
InChi (Click to copy)
InChI=1S/C90H163N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(103)93-54(55(102)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-117-86-75(114)72(111)78(60(48-98)123-86)125-88-76(115)73(112)79(61(49-99)124-88)126-89-77(116)81(68(107)58(46-96)121-89)128-85-64(92-53(5)101)80(67(106)57(45-95)120-85)127-90-83(130-87-74(113)71(110)65(104)51(3)118-87)82(69(108)59(47-97)122-90)129-84-63(91-52(4)100)70(109)66(105)56(44-94)119-84/h40,42,51,54-61,63-90,94-99,102,104-116H,6-39,41,43-50H2,1-5H3,(H,91,100)(H,92,101)(H,93,103)/b42-40+/t51?,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-/m0/s1
SMILES (Click to copy)
CC1O[C@@H](OC2[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@@H](O)C3NC(C)=O)[C@H](O)C(CO)O[C@@H]2O[C@H]2C(NC(C)=O)[C@H](OC(CO)[C@H]2O)O[C@H]2C(O)[C@H](OC(CO)[C@H]2O)O[C@@H]2C(CO)O[C@H](O[C@H]3C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[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
130
Rings
7
Aromatic Rings
0
Rotatable Bonds
62
Van der Waals Molecular Volume
1826.71
Topological Polar Surface Area
635.61
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
37
logP
12.14
Molar Refractivity
484.32