In-Silico Structure Database (LMISSD)
Common Name
PI(P-22:0/20:3(7E,10Z,14Z)(5Ep,9Ke){8,12})
Systematic Name
1-(1Z-docosenyl)-2-(5,6-epoxycyclopentenone)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059FYY
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
954.583348
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
ANDPEIMSLAZJHF-FTFHVFQDSA-N
InChi (Click to copy)
InChI=1S/C51H87O14P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-35-61-37-40(38-62-66(59,60)65-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)32-29-31-43-44(64-43)36-41-39(33-34-42(41)52)30-27-25-10-8-6-4-2/h25,27-28,33-36,39-40,43-44,46-51,54-58H,3-24,26,29-32,37-38H2,1-2H3,(H,59,60)/b27-25-,35-28-,41-36+/t39?,40-,43?,44?,46?,47-,48?,49?,50?,51-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCC1OC1/C=C1/C(=O)C=CC/1C/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)CO/C=C\CCCCCCCCCCCCCCCCCCCC