In-Silico Structure Database (LMISSD)

Systematic Name
Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
LM ID
LMISSP0505CJ08
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2022.138812
Formula
C96H171N3O41
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]
Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505]

String Representations

InChiKey (Click to copy)
MGIVRQPEDRFHMR-NRVBXDRCSA-N
InChi (Click to copy)
InChI=1S/C96H171N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-64(109)99-56(57(108)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)51-125-91-79(122)75(118)82(61(48-103)133-91)134-95-80(123)87(70(113)59(46-101)129-95)139-89-65(97-54(5)106)85(137-93-77(120)73(116)68(111)53(4)127-93)84(63(50-105)132-89)136-96-81(124)88(71(114)60(47-102)130-96)140-90-66(98-55(6)107)86(138-94-78(121)74(117)69(112)58(45-100)128-94)83(62(49-104)131-90)135-92-76(119)72(115)67(110)52(3)126-92/h21-22,41,43,52-53,56-63,65-96,100-105,108,110-124H,7-20,23-40,42,44-51H2,1-6H3,(H,97,106)(H,98,107)(H,99,109)/b22-21-,43-41+/t52?,53?,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+,93+,94-,95-,96-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)C2O)C(CO)O[C@H]1O[C@H]1[C@@H](O)C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C1O

References

Other Databases

PubChem CID
44261467