In-Silico Structure Database (LMISSD)
Common Name
PI(13:0/22:6(4Z,7Z,10Z,13Z,15E,19Z)(17OH))
Systematic Name
1-tridecanoyl-2-(17-HDoHE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059AG1
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)
PULKXMBOTLSPKL-XXQYTWNASA-N
InChi (Click to copy)
InChI=1S/C44H73O14P/c1-3-5-7-8-9-10-17-20-23-27-31-37(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)32-28-24-21-18-15-13-11-12-14-16-19-22-26-30-35(45)29-25-6-4-2/h6,12-15,19,21-22,24-26,30,35-36,39-45,48-52H,3-5,7-11,16-18,20,23,27-29,31-34H2,1-2H3,(H,53,54)/b14-12-,15-13-,22-19-,24-21-,25-6-,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\C/C=C\C/C=C\C=C\C(O)C/C=C\CC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCCC)=O