In-Silico Structure Database (LMISSD)
Common Name
PC(P-20:1(11Z)/20:2(5Z,13E)(11OH[R],9Ke,15OH[S]){8a,12b})
Systematic Name
1-(1Z,11Z-eicosadienyl)-2-PGE2-sn-glycero-3-phosphocholine
LM ID
LMGP20019FU3
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
867.598937
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
HTADLXCWTZHTSG-MTBAVXAISA-N
InChi (Click to copy)
InChI=1S/C48H86NO10P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-30-37-56-40-43(41-58-60(54,55)57-38-36-49(3,4)5)59-48(53)33-29-25-24-28-32-44-45(47(52)39-46(44)51)35-34-42(50)31-27-9-7-2/h15-16,24,28,30,34-35,37,42-45,47,50,52H,6-14,17-23,25-27,29,31-33,36,38-41H2,1-5H3/b16-15-,28-24-,35-34+,37-30-/t42-,43+,44+,45+,47+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)=O)CO/C=C\CCCCCCCC/C=C\CCCCCCCC