In-Silico Structure Database (LMISSD)
Common Name
PI(P-20:0/9:2(5E,7E)(4Ke,9Ke))
Systematic Name
1-(1Z-eicosenyl)-2-(4,9-dioxo-5E,7E-nonadienoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059FUH
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
776.411198
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
XMXKCUWWKKVXKC-MLPBPGMMSA-N
InChi (Click to copy)
InChI=1S/C38H65O14P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27-49-28-31(51-32(41)25-24-30(40)23-20-19-21-26-39)29-50-53(47,48)52-38-36(45)34(43)33(42)35(44)37(38)46/h19-23,26-27,31,33-38,42-46H,2-18,24-25,28-29H2,1H3,(H,47,48)/b21-19+,23-20+,27-22-/t31-,33?,34-,35?,36?,37?,38-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC(=O)/C=C/C=C/C=O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)CO/C=C\CCCCCCCCCCCCCCCCCC