In-Silico Structure Database (LMISSD)
Common Name
PI(15:1(9Z)/6:1(4E)(3Ke,6OH,6Ke))
Systematic Name
1-(9Z-pentadecenoyl)-2-(3,6-dioxo-4E-hexenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059AOZ
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
696.275828
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
KAQXTEGWYFGJIL-ZXRCWOIQSA-N
InChi (Click to copy)
InChI=1S/C30H49O16P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23(34)43-18-21(45-24(35)17-20(31)15-16-22(32)33)19-44-47(41,42)46-30-28(39)26(37)25(36)27(38)29(30)40/h6-7,15-16,21,25-30,36-40H,2-5,8-14,17-19H2,1H3,(H,32,33)(H,41,42)/b7-6-,16-15+/t21-,25?,26-,27?,28?,29?,30-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CC(=O)/C=C/C(=O)O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCC/C=C\CCCCC)=O