In-Silico Structure Database (LMISSD)
Common Name
PG(P-22:1(9Z)/20:4(6E,8Z,11Z,14Z)(5Ke))
Systematic Name
1-(1Z,9Z-docosenyl)-2-(5-Oxo-ETE)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP20069F21
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
850.572388
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoglycerols [GP2006]
String Representations
InChiKey (Click to copy)
NOHGYJCAZDHQNH-HNSDLOHASA-N
InChi (Click to copy)
InChI=1S/C48H83O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40-55-43-47(44-57-59(53,54)56-42-46(51)41-49)58-48(52)39-36-38-45(50)37-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h12,14,21-22,24,26,30,32,34-35,37,40,46-47,49,51H,3-11,13,15-20,23,25,27-29,31,33,36,38-39,41-44H2,1-2H3,(H,53,54)/b14-12-,22-21-,26-24-,32-30-,37-34+,40-35-/t46-,47+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)CO/C=C\CCCCCC/C=C\CCCCCCCCCCCC