In-Silico Structure Database (LMISSD)
Common Name
PI(17:1(9Z)/13:3(5Z,8E,11E)(10OH,13Ke))
Systematic Name
1-(9Z-heptadecenoyl)-2-(10-hydroxy-13-oxo-5Z,8E,11E-tridecatrienoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059AW7
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
804.406113
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
RQSNYUIWBSEBDR-UTGHTSTJSA-N
InChi (Click to copy)
InChI=1S/C39H65O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25-32(42)51-28-31(53-33(43)26-21-18-15-14-16-19-23-30(41)24-22-27-40)29-52-55(49,50)54-39-37(47)35(45)34(44)36(46)38(39)48/h8-9,14-15,19,22-24,27,30-31,34-39,41,44-48H,2-7,10-13,16-18,20-21,25-26,28-29H2,1H3,(H,49,50)/b9-8-,15-14-,23-19+,24-22+/t30?,31-,34?,35-,36?,37?,38?,39-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC/C=C\C/C=C/C(O)/C=C/C=O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCC/C=C\CCCCCCC)=O