In-Silico Structure Database (LMISSD)
Common Name
PI(10:0/22:6(4Z,7Z,10Z,13Z,15E,19Z)(17OH))
Systematic Name
1-decanoyl-2-(17-HDoHE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059ABD
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)
RBVOTJXEXUYAOS-UHJUHTBNSA-N
InChi (Click to copy)
InChI=1S/C41H67O14P/c1-3-5-7-8-16-20-24-28-34(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)29-25-21-18-15-13-11-9-10-12-14-17-19-23-27-32(42)26-22-6-4-2/h6,10-13,17-19,21-23,27,32-33,36-42,45-49H,3-5,7-9,14-16,20,24-26,28-31H2,1-2H3,(H,50,51)/b12-10-,13-11-,19-17-,21-18-,22-6-,27-23+/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(O)C/C=C\CC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCC)=O