In-Silico Structure Database (LMISSD)
Common Name
PI(P-20:1(11Z)/20:2(5Z,13E)(9OH[S],11Ke,15OH[S]){8a,12b})
Systematic Name
1-(1Z,11Z-eicosadienyl)-2-PGD2-sn-glycero-3-phosphoinositol
LM ID
LMGP20059FU4
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
944.562613
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
HEAYEWJKRLNDQB-PQRRNJDWSA-N
InChi (Click to copy)
InChI=1S/C49H85O15P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-33-61-35-38(36-62-65(59,60)64-49-47(57)45(55)44(54)46(56)48(49)58)63-43(53)30-26-22-21-25-29-39-40(42(52)34-41(39)51)32-31-37(50)28-24-6-4-2/h12-13,21,25,27,31-33,37-41,44-51,54-58H,3-11,14-20,22-24,26,28-30,34-36H2,1-2H3,(H,59,60)/b13-12-,25-21-,32-31+,33-27-/t37-,38+,39+,40+,41-,44?,45+,46?,47?,48?,49+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)CO/C=C\CCCCCCCC/C=C\CCCCCCCC