In-Silico Structure Database (LMISSD)

Common Name
LacCer(d22:1(4E)/26:0(2OH[R]))
Systematic Name
N-(2R-hydroxyhexacosanoyl)-1-β-lactosyl-4E-docosasphingenine
LM ID
LMSP05019K05
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1073.831759
Formula
C60H115NO14
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)
VWAZTHCIWVYQCQ-WAPYKDNVSA-N
InChi (Click to copy)
InChI=1S/C60H115NO14/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-43-49(65)58(71)61-47(48(64)42-40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2)46-72-59-56(70)54(68)57(51(45-63)74-59)75-60-55(69)53(67)52(66)50(44-62)73-60/h40,42,47-57,59-60,62-70H,3-39,41,43-46H2,1-2H3,(H,61,71)/b42-40+/t47-,48+,49+,50+,51+,52-,53?,54?,55?,56?,57+,59+,60-/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)CCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCCCC

References

Other Databases