In-Silico Structure Database (LMISSD)
Common Name
PI(10:0/22:6(4Z,7Z,10Z,13Z,16Z,18E)(20OH))
Systematic Name
1-decanoyl-2-(20-HDoHE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059ABE
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
814.426848
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
NVSUKRKBKNWCRE-KGQCRCDFSA-N
InChi (Click to copy)
InChI=1S/C41H67O14P/c1-3-5-6-7-18-22-25-28-34(43)52-30-33(31-53-56(50,51)55-41-39(48)37(46)36(45)38(47)40(41)49)54-35(44)29-26-23-20-17-15-13-11-9-8-10-12-14-16-19-21-24-27-32(42)4-2/h8-9,12-15,19-21,23-24,27,32-33,36-42,45-49H,3-7,10-11,16-18,22,25-26,28-31H2,1-2H3,(H,50,51)/b9-8-,14-12-,15-13-,21-19-,23-20-,27-24+/t32?,33-,36?,37-,38?,39?,40?,41-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCC)=O