In-Silico Structure Database (LMISSD)
Common Name
PI(15:0/20:4(5Z,8Z,11Z,13E)(15Ke))
Systematic Name
1-pentadecanoyl-2-(15-Oxo-ETE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059AMF
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
858.489448
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
VNLHQPPJXSVPMX-LNIYTBKFSA-N
InChi (Click to copy)
InChI=1S/C44H75O14P/c1-3-5-7-8-9-10-11-14-17-20-23-27-31-37(46)55-33-36(34-56-59(53,54)58-44-42(51)40(49)39(48)41(50)43(44)52)57-38(47)32-28-24-21-18-15-12-13-16-19-22-26-30-35(45)29-25-6-4-2/h12-13,18-19,21-22,26,30,36,39-44,48-52H,3-11,14-17,20,23-25,27-29,31-34H2,1-2H3,(H,53,54)/b13-12-,21-18-,22-19-,30-26+/t36-,39?,40-,41?,42?,43?,44-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCCCCC)=O