In-Silico Structure Database (LMISSD)
Common Name
PI(P-22:1(11Z)/12:1(10E)(9Ke,12OH,12Ke))
Systematic Name
1-(1Z,11Z-docosenyl)-2-(9-oxo-11-carboxy-10E-undecenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059FZ9
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
862.484363
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
KEKUBQSSWLZKBA-XDFVSDSCSA-N
InChi (Click to copy)
InChI=1S/C43H75O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-31-55-32-35(57-37(47)28-25-22-20-21-24-27-34(44)29-30-36(45)46)33-56-59(53,54)58-43-41(51)39(49)38(48)40(50)42(43)52/h11-12,26,29-31,35,38-43,48-52H,2-10,13-25,27-28,32-33H2,1H3,(H,45,46)(H,53,54)/b12-11-,30-29+,31-26-/t35-,38?,39-,40?,41?,42?,43-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCC(=O)/C=C/C(=O)O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)CO/C=C\CCCCCCCC/C=C\CCCCCCCCCC