In-Silico Structure Database (LMISSD)
Common Name
PI(P-18:0/18:2(9Z,11E)(13OH[R]))
Systematic Name
1-(1Z-octadecenyl)-2-(13R-HODE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059FNC
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
862.557133
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
BPJSKRUEDISGHO-WHPKBBTPSA-N
InChi (Click to copy)
InChI=1S/C45H83O13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23-26-30-34-55-35-38(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)33-29-25-22-19-17-18-21-24-28-32-37(46)31-27-6-4-2/h21,24,28,30,32,34,37-38,40-46,48-52H,3-20,22-23,25-27,29,31,33,35-36H2,1-2H3,(H,53,54)/b24-21-,32-28+,34-30-/t37-,38-,40?,41-,42?,43?,44?,45-/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)CO/C=C\CCCCCCCCCCCCCCCC