In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcα1-3GalNAcβ1-3(Galβ1-3GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
LM ID
LMSP0502AT08
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1933.102366
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)
UCWBOJXINCKMCC-AINWOCMQSA-N
InChi (Click to copy)
InChI=1S/C92H164N4O38/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(108)96-55(56(107)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-121-89-77(118)74(115)80(61(48-101)126-89)129-91-78(119)75(116)81(62(49-102)127-91)130-92-79(120)85(134-88-66(94-53(4)105)83(70(111)59(46-99)124-88)132-86-65(93-52(3)104)72(113)68(109)57(44-97)122-86)82(63(50-103)128-92)131-87-67(95-54(5)106)84(71(112)60(47-100)123-87)133-90-76(117)73(114)69(110)58(45-98)125-90/h20-21,40,42,55-63,65-92,97-103,107,109-120H,6-19,22-39,41,43-51H2,1-5H3,(H,93,104)(H,94,105)(H,95,106)(H,96,108)/b21-20-,42-40+/t55-,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?/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](OC(CO)[C@@H](O)[C@H]1O)O[C@H]1C(NC(C)=O)[C@H](OC(CO)[C@H]1O)O[C@@H]1[C@H](O[C@H]2OC(CO)[C@@H](O)[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)C2NC(C)=O)C(CO)O[C@H](O[C@@H]2C(CO)O[C@H](O[C@H]3C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]3O)C(O)[C@@H]2O)C1O
References
Calculated Physicochemical Properties
Heavy Atoms
134
Rings
7
Aromatic Rings
0
Rotatable Bonds
63
Van der Waals Molecular Volume
1875.82
Topological Polar Surface Area
664.71
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
11.32
Molar Refractivity
497.72