In-Silico Structure Database (LMISSD)

Systematic Name
Manα1-3Manβ1-4Glcβ-Cer(d18:1/24:1(15Z))
LM ID
LMISSP0507AA07
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1133.780119
Formula
C60H111NO18
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]
Manalpha1-3Manbeta1-4Glc- (Mollu series) [SP0507]

String Representations

InChiKey (Click to copy)
FRKCEXUCGHVIIU-HIWKCIBZSA-N
InChi (Click to copy)
InChI=1S/C60H111NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-48(66)61-43(44(65)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)42-74-58-54(72)52(70)56(47(41-64)77-58)78-60-55(73)57(50(68)46(40-63)76-60)79-59-53(71)51(69)49(67)45(39-62)75-59/h17-18,35,37,43-47,49-60,62-65,67-73H,3-16,19-34,36,38-42H2,1-2H3,(H,61,66)/b18-17-,37-35+/t43-,44+,45?,46?,47?,49+,50+,51-,52+,53?,54?,55?,56+,57-,58+,59?,60-/m0/s1
SMILES (Click to copy)
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O)C2O)[C@H](O)C1O)[C@H](O)/C=C/CCCCCCCCCCCCC

References

Other Databases

PubChem CID
44261946