In-Silico Structure Database (LMISSD)
Common Name
PI(P-20:0/20:4(5Z,8Z,12E,14Z)(11OH[S]))
Systematic Name
1-(1Z-eicosenyl)-2-(11S-HETE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059FTI
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
914.588433
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
HWOAYSMHPVPVRQ-DBMDSDPVSA-N
InChi (Click to copy)
InChI=1S/C49H87O13P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-26-30-34-38-59-39-42(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)37-33-29-25-22-24-28-32-36-41(50)35-31-27-23-10-8-6-4-2/h22-23,25,27-28,31-32,34-35,38,41-42,44-50,52-56H,3-21,24,26,29-30,33,36-37,39-40H2,1-2H3,(H,57,58)/b25-22-,27-23-,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=C\C[C@H](O)/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\CCCCCCCCCCCCCCCCCC