In-Silico Structure Database (LMISSD)
Common Name
PI(P-18:0/4:0(4Ke))
Systematic Name
1-(1Z-octadecenyl)-2-(4-oxobutyryl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059FN9
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
668.353683
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
PVUPVNUOAKTGHF-VSFFQWGCSA-N
InChi (Click to copy)
InChI=1S/C31H57O13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-41-22-24(43-25(33)19-18-20-32)23-42-45(39,40)44-31-29(37)27(35)26(34)28(36)30(31)38/h17,20-21,24,26-31,34-38H,2-16,18-19,22-23H2,1H3,(H,39,40)/b21-17-/t24-,26?,27-,28?,29?,30?,31-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC=O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)CO/C=C\CCCCCCCCCCCCCCCC