In-Silico Structure Database (LMISSD)
Common Name
PI(17:1(9Z)/9:2(5E,7E)(4Ke,9Ke))
Systematic Name
1-(9Z-heptadecenoyl)-2-(4,9-dioxo-5E,7E-nonadienoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059AYT
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
748.343513
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
UZFSINNZKBMZEH-MENZAFEFSA-N
InChi (Click to copy)
InChI=1S/C35H57O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-28(38)47-24-27(49-29(39)22-21-26(37)19-16-15-18-23-36)25-48-51(45,46)50-35-33(43)31(41)30(40)32(42)34(35)44/h8-9,15-16,18-19,23,27,30-35,40-44H,2-7,10-14,17,20-22,24-25H2,1H3,(H,45,46)/b9-8-,18-15+,19-16+/t27-,30?,31-,32?,33?,34?,35-/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)COC(CCCCCCC/C=C\CCCCCCC)=O