In-Silico Structure Database (LMISSD)

Systematic Name
GalNAcβ1-3Galα1-3(GalNAcβ1-4Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
LM ID
LMISSP0506AJ08
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1933.102366
Formula
C92H164N4O38
Download as...
MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galalpha1-3Galbeta1-4Glc- (Isoglobo series) [SP0506]

String Representations

InChiKey (Click to copy)
XBVTVLVYZPNKCG-GFQPJLPWSA-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(107)96-55(56(106)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-121-89-77(117)75(115)83(61(48-101)127-89)132-92-80(120)85(134-91-79(119)84(70(110)59(46-99)125-91)133-88-66(94-53(4)104)73(113)69(109)58(45-98)124-88)71(111)63(129-92)51-122-86-67(95-54(5)105)74(114)81(60(47-100)126-86)131-90-78(118)76(116)82(62(49-102)128-90)130-87-65(93-52(3)103)72(112)68(108)57(44-97)123-87/h20-21,40,42,55-63,65-92,97-102,106,108-120H,6-19,22-39,41,43-51H2,1-5H3,(H,93,103)(H,94,104)(H,95,105)(H,96,107)/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(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](OCC3O[C@@H](O[C@@H]4C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]4O)C(O)[C@@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O)[C@H]3O)C(NC(C)=O)[C@H]2O)C(O)[C@H]1O

References

Other Databases

PubChem CID
44261891