In-Silico Structure Database (LMISSD)
Common Name
PE-Cer(d18:2(4E,8E)/21:0(2OH[R]))
Systematic Name
N-(2R-hydroxyheneicosanoyl)-4E,8E-sphingadienine-1-phosphoethanolamine
LM ID
LMSP03029B6I
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
744.578141
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Phosphosphingolipids [SP03]
Ceramide phosphoethanolamines [SP0302]
String Representations
InChiKey (Click to copy)
IACMWRAKNAMTBC-CTSRASQMSA-N
InChi (Click to copy)
InChI=1S/C41H81N2O7P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(45)41(46)43-38(37-50-51(47,48)49-36-35-42)39(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h23,25,31,33,38-40,44-45H,3-22,24,26-30,32,34-37,42H2,1-2H3,(H,43,46)(H,47,48)/b25-23+,33-31+/t38-,39+,40+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(NC([C@H](O)CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CC/C=C/CCCCCCCCC