In-Silico Structure Database (LMISSD)
Common Name
PI(10:0/22:6(4Z,7Z,11E,13Z,16Z,19Z)(10OH))
Systematic Name
1-decanoyl-2-(10-HDoHE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059ABH
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)
PUZNKNGBHXBIJH-YBAQXAAHSA-N
InChi (Click to copy)
InChI=1S/C41H67O14P/c1-3-5-7-9-11-12-13-15-18-22-26-32(42)27-23-19-16-17-21-25-29-35(44)54-33(30-52-34(43)28-24-20-14-10-8-6-4-2)31-53-56(50,51)55-41-39(48)37(46)36(45)38(47)40(41)49/h5,7,11-12,15,17-19,21-23,26,32-33,36-42,45-49H,3-4,6,8-10,13-14,16,20,24-25,27-31H2,1-2H3,(H,50,51)/b7-5-,12-11-,18-15-,21-17-,23-19-,26-22+/t32?,33-,36?,37-,38?,39?,40?,41-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CC/C=C\C/C=C\CC(O)/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(CCCCCCCCC)=O