In-Silico Structure Database (LMISSD)
Common Name
GalCer(t21:0/18:1(4E))
Systematic Name
N-(4E-octadecenoyl)-1-β-galactosyl-4R-hydroxyheneicosasphinganine
LM ID
LMSP05019FZ0
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
785.638084
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Simple Glc series [SP0501]
String Representations
InChiKey (Click to copy)
DRISJXSHDSCWNY-FLQKKBJOSA-N
InChi (Click to copy)
InChI=1S/C45H87NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(48)41(50)37(36-54-45-44(53)43(52)42(51)39(35-47)55-45)46-40(49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,37-39,41-45,47-48,50-53H,3-27,29,31-36H2,1-2H3,(H,46,49)/b30-28+/t37-,38+,39+,41-,42-,43?,44?,45+/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CC/C=C/CCCCCCCCCCCCC)=O)[C@]([H])(O)[C@@H](CCCCCCCCCCCCCCCCC)O