In-Silico Structure Database (LMISSD)
Common Name
PI(P-22:1(11Z)/11:2(6E,8E)(5OH,10OH,11Ke))
Systematic Name
1-(1Z,11Z-docosenyl)-2-(5,10-Dihydroxy-11-oxo-6E,8E-undecadienoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059FZ7
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
848.468713
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
SWAPNUAQQUSKOW-RBLRMBSOSA-N
InChi (Click to copy)
InChI=1S/C42H73O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29-54-31-35(56-36(46)28-24-27-33(44)25-21-22-26-34(45)30-43)32-55-58(52,53)57-42-40(50)38(48)37(47)39(49)41(42)51/h11-12,21-23,25-26,29-30,33-35,37-42,44-45,47-51H,2-10,13-20,24,27-28,31-32H2,1H3,(H,52,53)/b12-11-,25-21+,26-22+,29-23-/t33?,34?,35-,37?,38-,39?,40?,41?,42-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCC(O)/C=C/C=C/C(O)C=O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)CO/C=C\CCCCCCCC/C=C\CCCCCCCCCC