In-Silico Structure Database (LMISSD)
Common Name
PI(13:0/22:6(4Z,7Z,10Z,13Z,17E,19Z)(16OH))
Systematic Name
1-tridecanoyl-2-(16-HDoHE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059AG3
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)
NXISYCIWFFTEJA-CBHJQDRHSA-N
InChi (Click to copy)
InChI=1S/C44H73O14P/c1-3-5-7-9-10-11-17-20-23-27-31-37(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)32-28-24-21-18-15-13-12-14-16-19-22-26-30-35(45)29-25-8-6-4-2/h6,8,13-16,21-22,24-26,29,35-36,39-45,48-52H,3-5,7,9-12,17-20,23,27-28,30-34H2,1-2H3,(H,53,54)/b8-6-,15-13-,16-14-,24-21-,26-22-,29-25+/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\CC(O)/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