In-Silico Structure Database (LMISSD)

Systematic Name
GalNAcα1-3GalNAcβ1-3Galα1-3(GalNAcβ1-4Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/24:0)
LM ID
LMISSP0506AH05
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2110.166090
Formula
C98H175N5O43
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)
XOMJCBOHCAXVEI-PWAGLUAUSA-N
InChi (Click to copy)
InChI=1S/C98H175N5O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(116)103-56(57(115)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-131-95-81(127)79(125)87(63(48-109)138-95)143-98-84(130)90(146-97-83(129)89(74(120)61(46-107)136-97)145-94-70(102-55(6)114)88(73(119)60(45-106)135-94)144-93-68(100-53(4)112)77(123)72(118)59(44-105)134-93)75(121)65(140-98)51-132-91-69(101-54(5)113)78(124)85(62(47-108)137-91)142-96-82(128)80(126)86(64(49-110)139-96)141-92-67(99-52(3)111)76(122)71(117)58(43-104)133-92/h39,41,56-65,67-98,104-110,115,117-130H,7-38,40,42-51H2,1-6H3,(H,99,111)(H,100,112)(H,101,113)(H,102,114)(H,103,116)/b41-39+/t56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,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-,97?,98-/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](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)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)[C@H](O)/C=C/CCCCCCCCCCCCC

References

Other Databases

PubChem CID
44261872