In-Silico Structure Database (LMISSD)

Common Name
LacCer(d20:1(4E)/24:1(15Z)(2OH[R]))
Systematic Name
N-(2R-hydroxy-15Z-tetracosenoyl)-1-β-lactosyl-4E-eicosasphingenine
LM ID
LMSP05019KWJ
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1015.753509
Formula
C56H105NO14
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]
Simple Glc series [SP0501]

String Representations

InChiKey (Click to copy)
QJPGGALXAWVODD-AAZWDXDGSA-N
InChi (Click to copy)
InChI=1S/C56H105NO14/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-45(61)54(67)57-43(44(60)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2)42-68-55-52(66)50(64)53(47(41-59)70-55)71-56-51(65)49(63)48(62)46(40-58)69-56/h17,19,36,38,43-53,55-56,58-66H,3-16,18,20-35,37,39-42H2,1-2H3,(H,57,67)/b19-17-,38-36+/t43-,44+,45+,46+,47+,48-,49?,50?,51?,52?,53+,55+,56-/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)C(O)C1O)([H])(NC([C@H](O)CCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCC

References

Other Databases