In-Silico Structure Database (LMISSD)
Common Name
PI(O-18:1(11Z)/22:6(4Z,7Z,10Z,12E,16Z,19Z))
Systematic Name
1-(11Z-octadecenyl)-2-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06029APQ
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
894.562218
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
1-alkyl,2-acylglycerophosphoinositols [GP0602]
String Representations
InChiKey (Click to copy)
LTYQKGRFDKQLQA-XXRXXNIQSA-N
InChi (Click to copy)
InChI=1S/C49H83O12P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(50)60-42(41-59-62(56,57)61-49-47(54)45(52)44(51)46(53)48(49)55)40-58-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16,19,21-23,26,28,32,34,42,44-49,51-55H,3-4,6,8-10,12,15,17-18,20,24-25,27,29-31,33,35-41H2,1-2H3,(H,56,57)/b7-5-,13-11-,16-14-,21-19+,23-22-,28-26-,34-32-/t42-,44?,45-,46?,47?,48?,49-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C=C\CC/C=C\C/C=C\CC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COCCCCCCCCCC/C=C\CCCCCC