In-Silico Structure Database (LMISSD)
Common Name
PI(12:0/18:2(9Z,11E)(13OH[R]))
Systematic Name
1-dodecanoyl-2-(13R-HODE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059AEG
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
794.458148
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
LOSBVICJDOAUAB-FNGVWPTNSA-N
InChi (Click to copy)
InChI=1S/C39H71O14P/c1-3-5-7-8-9-11-15-18-22-26-32(41)50-28-31(29-51-54(48,49)53-39-37(46)35(44)34(43)36(45)38(39)47)52-33(42)27-23-19-16-13-10-12-14-17-21-25-30(40)24-20-6-4-2/h14,17,21,25,30-31,34-40,43-47H,3-13,15-16,18-20,22-24,26-29H2,1-2H3,(H,48,49)/b17-14-,25-21+/t30-,31-,34?,35-,36?,37?,38?,39-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC/C=C\C=C\[C@H](O)CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCC)=O