In-Silico Structure Database (LMISSD)
Common Name
GlcCer(d21:2(4E,8E)/12:0(2OH[R]))
Systematic Name
N-(2R-hydroxytridecanoyl)-1-β-glucosyl-4E,8E-heneicosasphingadienine
LM ID
LMSP05019JOX
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
699.528534
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Simple Glc series [SP0501]
String Representations
InChiKey (Click to copy)
DMPKQRMYYRUESV-UFVXPANPSA-N
InChi (Click to copy)
InChI=1S/C39H73NO9/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-32(42)31(30-48-39-37(46)36(45)35(44)34(29-41)49-39)40-38(47)33(43)28-26-24-21-12-10-8-6-4-2/h19-20,25,27,31-37,39,41-46H,3-18,21-24,26,28-30H2,1-2H3,(H,40,47)/b20-19+,27-25+/t31-,32+,33+,34+,35+,36?,37?,39+/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC([C@H](O)CCCCCCCCCC)=O)[C@]([H])(O)/C=C/CC/C=C/CCCCCCCCCCCC