In-Silico Structure Database (LMISSD)
Common Name
PI(13:0/22:6(4Z,6E,10Z,13Z,16Z,19Z)(8OH))
Systematic Name
1-tridecanoyl-2-(8-HDoHE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059AGZ
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
856.473798
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
HGEURWZGWURPCY-CEIBIKFISA-N
InChi (Click to copy)
InChI=1S/C44H73O14P/c1-3-5-7-9-11-13-15-16-17-19-21-25-29-35(45)30-26-23-24-28-32-38(47)57-36(33-55-37(46)31-27-22-20-18-14-12-10-8-6-4-2)34-56-59(53,54)58-44-42(51)40(49)39(48)41(50)43(44)52/h5,7,11,13,16-17,21,23-26,30,35-36,39-45,48-52H,3-4,6,8-10,12,14-15,18-20,22,27-29,31-34H2,1-2H3,(H,53,54)/b7-5-,13-11-,17-16-,24-23-,25-21-,30-26+/t35?,36-,39?,40-,41?,42?,43?,44-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CC/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCCC)=O