In-Silico Structure Database (LMISSD)
Common Name
LacCer(d16:2(4E,6E)/22:0(2OH[R]))
Systematic Name
N-(2R-hydroxydocosanoyl)-1-β-lactosyl-4E,6E-hexadecasphingadienine
LM ID
LMSP05019KM1
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
931.659609
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Simple Glc series [SP0501]
String Representations
InChiKey (Click to copy)
VYSFGEIAURKSHC-FNWXSULFSA-N
InChi (Click to copy)
InChI=1S/C50H93NO14/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-39(55)48(61)51-37(38(54)32-30-28-26-24-22-14-12-10-8-6-4-2)36-62-49-46(60)44(58)47(41(35-53)64-49)65-50-45(59)43(57)42(56)40(34-52)63-50/h26,28,30,32,37-47,49-50,52-60H,3-25,27,29,31,33-36H2,1-2H3,(H,51,61)/b28-26+,32-30+/t37-,38+,39+,40+,41+,42-,43?,44?,45?,46?,47+,49+,50-/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)CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCCCC