In-Silico Structure Database (LMISSD)
Common Name
PI(P-20:1(11Z)/20:4(5Z,9E,11Z,14Z)(8OH[S]))
Systematic Name
1-(1Z,11Z-eicosadienyl)-2-(8S-HETE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059FVG
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
912.572783
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
VVJHTBDLTUFRAB-ZGNAPJSPSA-N
InChi (Click to copy)
InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-30-34-38-59-39-42(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)37-33-29-28-32-36-41(50)35-31-27-25-23-14-12-10-8-6-4-2/h12,14,16-17,25,27-28,31-32,34-35,38,41-42,44-50,52-56H,3-11,13,15,18-24,26,29-30,33,36-37,39-40H2,1-2H3,(H,57,58)/b14-12-,17-16-,27-25-,32-28-,35-31+,38-34-/t41-,42-,44?,45-,46?,47?,48?,49-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\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