In-Silico Structure Database (LMISSD)
Common Name
GlcCer(d14:2(4E,8E)/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name
N-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-1-β-glucosyl-4E,8E-tetradecasphingadienine
LM ID
LMSP05019AM7
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
687.471019
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Simple Glc series [SP0501]
String Representations
InChiKey (Click to copy)
WBUYZPRKHBLPLQ-CBKYHHAYSA-N
InChi (Click to copy)
InChI=1S/C40H65NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-36(44)41-33(34(43)29-27-25-23-21-12-10-8-6-4-2)32-48-40-39(47)38(46)37(45)35(31-42)49-40/h5,7,11-13,15-16,18-19,21-22,24,27,29,33-35,37-40,42-43,45-47H,3-4,6,8-10,14,17,20,23,25-26,28,30-32H2,1-2H3,(H,41,44)/b7-5-,13-11-,16-15-,19-18-,21-12+,24-22-,29-27+/t33-,34+,35+,37+,38?,39?,40+/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[C@]([H])(O)/C=C/CC/C=C/CCCCC