In-Silico Structure Database (LMISSD)

Systematic Name
Galβ1-3(GlcNAcβ1-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
LM ID
LMISSP0502AF08
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1730.022992
Formula
C84H151N3O33
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)
LQONTBWCXKCKPL-VSKQLSEHSA-N
InChi (Click to copy)
InChI=1S/C84H151N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(96)87-52(53(95)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-109-81-72(106)69(103)75(57(46-91)114-81)117-83-73(107)70(104)76(58(47-92)115-83)118-84-74(108)78(65(99)56(45-90)113-84)120-80-62(86-51(4)94)77(119-82-71(105)68(102)64(98)55(44-89)112-82)66(100)59(116-80)49-110-79-61(85-50(3)93)67(101)63(97)54(43-88)111-79/h19-20,39,41,52-59,61-84,88-92,95,97-108H,5-18,21-38,40,42-49H2,1-4H3,(H,85,93)(H,86,94)(H,87,96)/b20-19-,41-39+/t52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63+,64-,65-,66-,67+,68-,69+,70+,71?,72?,73?,74?,75+,76-,77+,78-,79+,80-,81+,82-,83-,84?/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@@H](O)C(CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2NC(C)=O)O[C@H]1O[C@H]1[C@@H](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

Other Databases

PubChem CID
44260211