In-Silico Structure Database (LMISSD)
Common Name
GalCer(d17:1(4E)/18:3(9Z,12Z,15Z))
Systematic Name
N-(9Z,12Z,15Z-octadecatrienoyl)-1-β-galactosyl-4E-heptadecasphingenine
LM ID
LMSP05019EP8
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
707.533619
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Simple Glc series [SP0501]
String Representations
InChiKey (Click to copy)
WCAMWIQJYBNNPG-SAJLKKIRSA-N
InChi (Click to copy)
InChI=1S/C41H73NO8/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-37(45)42-34(33-49-41-40(48)39(47)38(46)36(32-43)50-41)35(44)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,28,30,34-36,38-41,43-44,46-48H,3-4,6,8-10,12,14-16,19-27,29,31-33H2,1-2H3,(H,42,45)/b7-5-,13-11-,18-17-,30-28+/t34-,35+,36+,38-,39?,40?,41+/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCC