In-Silico Structure Database (LMISSD)
Common Name
LacCer(d22:1(4E)/23:0(2OH[R]))
Systematic Name
N-(2R-hydroxytricosanoyl)-1-β-lactosyl-4E-docosasphingenine
LM ID
LMSP05019K02
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1031.784809
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Simple Glc series [SP0501]
String Representations
InChiKey (Click to copy)
YDVVWIITFBWWKG-YZVZCHSKSA-N
InChi (Click to copy)
InChI=1S/C57H109NO14/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-46(62)55(68)58-44(45(61)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2)43-69-56-53(67)51(65)54(48(42-60)71-56)72-57-52(66)50(64)49(63)47(41-59)70-57/h37,39,44-54,56-57,59-67H,3-36,38,40-43H2,1-2H3,(H,58,68)/b39-37+/t44-,45+,46+,47+,48+,49-,50?,51?,52?,53?,54+,56+,57-/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)CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCCCC