In-Silico Structure Database (LMISSD)
Common Name
PG(P-20:1(9Z)/20:2(5Z,13E)(11OH[R],9Ke,15OH[S]){8a,12b})
Systematic Name
1-(1Z,9Z-eicosadienyl)-2-PGE2-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP20069FWZ
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
856.546568
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoglycerols [GP2006]
String Representations
InChiKey (Click to copy)
PKNZQZBZLAGFCB-KOQWNFCISA-N
InChi (Click to copy)
InChI=1S/C46H81O12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-33-55-37-41(38-57-59(53,54)56-36-40(49)35-47)58-46(52)30-26-22-21-25-29-42-43(45(51)34-44(42)50)32-31-39(48)28-24-6-4-2/h14-15,21,25,27,31-33,39-43,45,47-49,51H,3-13,16-20,22-24,26,28-30,34-38H2,1-2H3,(H,53,54)/b15-14-,25-21-,32-31+,33-27-/t39-,40-,41+,42+,43+,45+/m0/s1
SMILES (Click to copy)
[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)(COP(=O)(O)OC[C@@]([H])(O)CO)CO/C=C\CCCCCC/C=C\CCCCCCCCCC