In-Silico Structure Database (LMISSD)

Common Name
LacCer(d22:2(4E,8E)/21:0(2OH[R]))
Systematic Name
N-(2R-hydroxyheneicosanoyl)-1-β-lactosyl-4E,8E-docosasphingadienine
LM ID
LMSP05019K16
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1001.737859
Formula
C55H103NO14
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)
BXJVFNPKMWJQDK-YTYJPQGXSA-N
InChi (Click to copy)
InChI=1S/C55H103NO14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(59)42(56-53(66)44(60)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)41-67-54-51(65)49(63)52(46(40-58)69-54)70-55-50(64)48(62)47(61)45(39-57)68-55/h27,29,35,37,42-52,54-55,57-65H,3-26,28,30-34,36,38-41H2,1-2H3,(H,56,66)/b29-27+,37-35+/t42-,43+,44+,45+,46+,47-,48?,49?,50?,51?,52+,54+,55-/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)CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CC/C=C/CCCCCCCCCCCCC

References

Other Databases