In-Silico Structure Database (LMISSD)
Common Name
PE(15:0/20:2(5Z,13E)(9OH[S],11Ke,15OH[S]){8a,12b})
Systematic Name
1-pentadecanoyl-2-PGD2-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AL8
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
773.484302
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
YKGAVDZDHDEUBE-USHOXEHCSA-N
InChi (Click to copy)
InChI=1S/C40H72NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-20-24-39(45)49-31-34(32-51-53(47,48)50-29-28-41)52-40(46)25-21-17-16-19-23-35-36(38(44)30-37(35)43)27-26-33(42)22-18-6-4-2/h16,19,26-27,33-37,42-43H,3-15,17-18,20-25,28-32,41H2,1-2H3,(H,47,48)/b19-16-,27-26+/t33-,34+,35+,36+,37-/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC)=O)COC(CCCCCCCCCCCCCC)=O