In-Silico Structure Database (LMISSD)
Common Name
PI(P-22:0/18:2(9Z,11E)(13OH[R]))
Systematic Name
1-(1Z-docosenyl)-2-(13R-HODE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059FYO
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
918.619733
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
BFRVDNYBJLTBGD-NXOYESFDSA-N
InChi (Click to copy)
InChI=1S/C49H91O13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30-34-38-59-39-42(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)37-33-29-26-23-21-22-25-28-32-36-41(50)35-31-6-4-2/h25,28,32,34,36,38,41-42,44-50,52-56H,3-24,26-27,29-31,33,35,37,39-40H2,1-2H3,(H,57,58)/b28-25-,36-32+,38-34-/t41-,42-,44?,45-,46?,47?,48?,49-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC/C=C\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\CCCCCCCCCCCCCCCCCCCC