In-Silico Structure Database (LMISSD)
Common Name
PI(12:0/13:3(5Z,8E,11E)(10OH,13Ke))
Systematic Name
1-dodecanoyl-2-(10-hydroxy-13-oxo-5Z,8E,11E-tridecatrienoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059AEB
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
736.343513
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
KKGYZFPETGQBOH-QBMFDMOTSA-N
InChi (Click to copy)
InChI=1S/C34H57O15P/c1-2-3-4-5-6-7-8-12-15-20-27(37)46-23-26(48-28(38)21-16-13-10-9-11-14-18-25(36)19-17-22-35)24-47-50(44,45)49-34-32(42)30(40)29(39)31(41)33(34)43/h9-10,14,17-19,22,25-26,29-34,36,39-43H,2-8,11-13,15-16,20-21,23-24H2,1H3,(H,44,45)/b10-9-,18-14+,19-17+/t25?,26-,29?,30-,31?,32?,33?,34-/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(CCCCCCCCCCC)=O