In-Silico Structure Database (LMISSD)
Common Name
PE-Cer(d18:2(4E,8E)/20:1(11Z)(2OH[R]))
Systematic Name
N-(2R-hydroxy-11Z-eicosenoyl)-4E,8E-sphingadienine-1-phosphoethanolamine
LM ID
LMSP03029B53
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
728.546841
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Phosphosphingolipids [SP03]
Ceramide phosphoethanolamines [SP0302]
String Representations
InChiKey (Click to copy)
DNPHBRQMEHIGND-HMPWQXOSSA-N
InChi (Click to copy)
InChI=1S/C40H77N2O7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-39(44)40(45)42-37(36-49-50(46,47)48-35-34-41)38(43)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,22,24,30,32,37-39,43-44H,3-16,19-21,23,25-29,31,33-36,41H2,1-2H3,(H,42,45)(H,46,47)/b18-17-,24-22+,32-30+/t37-,38+,39+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(NC([C@H](O)CCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CC/C=C/CCCCCCCCC