In-Silico Structure Database (LMISSD)

Systematic Name
GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
LM ID
LMISSP0502AB08
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1364.890793
Formula
C70H128N2O23
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]
Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]

String Representations

InChiKey (Click to copy)
LQOPAWJVWQZIIM-VJZLYKAESA-N
InChi (Click to copy)
InChI=1S/C70H128N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-54(79)72-48(49(78)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)46-88-68-61(85)59(83)64(52(44-75)91-68)93-69-62(86)60(84)65(53(45-76)92-69)94-70-63(87)66(57(81)51(43-74)90-70)95-67-55(71-47(3)77)58(82)56(80)50(42-73)89-67/h18-19,38,40,48-53,55-70,73-76,78,80-87H,4-17,20-37,39,41-46H2,1-3H3,(H,71,77)(H,72,79)/b19-18-,40-38+/t48-,49+,50?,51?,52?,53?,55?,56-,57-,58+,59+,60+,61?,62?,63?,64+,65-,66-,67-,68+,69-,70?/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O)[C@@H](O)C(CO)O[C@H]1O[C@@H]1C(O)[C@@H](OC(CO)[C@@H]1O)O[C@@H]1[C@H](O)C(O)[C@H](O[C@H]2[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC1CO

References

Other Databases

PubChem CID
44260179