In-Silico Structure Database (LMISSD)
Common Name
PE(11:0/20:2(5Z,13E)(11OH[R],9Ke,15OH[S]){8a,12b})
Systematic Name
1-undecanoyl-2-PGE2-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029ACR
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
717.421702
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
AKPWRMJOVYKOTQ-DLNAJKJSSA-N
InChi (Click to copy)
InChI=1S/C36H64NO11P/c1-3-5-7-8-9-10-11-16-20-35(41)45-27-30(28-47-49(43,44)46-25-24-37)48-36(42)21-17-13-12-15-19-31-32(34(40)26-33(31)39)23-22-29(38)18-14-6-4-2/h12,15,22-23,29-32,34,38,40H,3-11,13-14,16-21,24-28,37H2,1-2H3,(H,43,44)/b15-12-,23-22+/t29-,30+,31+,32+,34+/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(CCCCCCCCCC)=O