In-Silico Structure Database (LMISSD)
Common Name
PG(P-22:1(9Z)/22:6(4Z,7Z,10Z,14E,16Z,19Z)(13OH))
Systematic Name
1-(1Z,9Z-docosenyl)-2-(13-HDoHE)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP20069F28
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
876.588038
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoglycerols [GP2006]
String Representations
InChiKey (Click to copy)
QJJZZJJUSGHFAX-MUGLSAGFSA-N
InChi (Click to copy)
InChI=1S/C50H85O10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-26-30-34-38-42-57-45-49(46-59-61(55,56)58-44-48(53)43-51)60-50(54)41-37-33-29-25-23-24-28-32-36-40-47(52)39-35-31-27-10-8-6-4-2/h6,8,18-19,23-24,27,29,31-33,35-36,38-39,42,47-49,51-53H,3-5,7,9-17,20-22,25-26,28,30,34,37,40-41,43-46H2,1-2H3,(H,55,56)/b8-6-,19-18-,24-23-,31-27-,33-29-,36-32-,39-35+,42-38-/t47?,48-,49+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)CO/C=C\CCCCCC/C=C\CCCCCCCCCCCC