In-Silico Structure Database (LMISSD)
Common Name
PE(12:0/20:2(5Z,13E)(11OH[R],9Ke,15OH[S]){8a,12b})
Systematic Name
1-dodecanoyl-2-PGE2-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AEN
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
731.437352
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
JXUNODIGDGVZDM-SBIQFKFKSA-N
InChi (Click to copy)
InChI=1S/C37H66NO11P/c1-3-5-7-8-9-10-11-12-17-21-36(42)46-28-31(29-48-50(44,45)47-26-25-38)49-37(43)22-18-14-13-16-20-32-33(35(41)27-34(32)40)24-23-30(39)19-15-6-4-2/h13,16,23-24,30-33,35,39,41H,3-12,14-15,17-22,25-29,38H2,1-2H3,(H,44,45)/b16-13-,24-23+/t30-,31+,32+,33+,35+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)=O)COC(CCCCCCCCCCC)=O