In-Silico Structure Database (LMISSD)
Common Name
PG(16:1(9Z)/20:3(7E,10Z,14Z)(5Ep,9Ke){8,12})
Systematic Name
1-(9Z-hexadecenoyl)-2-(5,6-epoxycyclopentenone)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP20069ATU
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
796.452668
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoglycerols [GP2006]
String Representations
InChiKey (Click to copy)
XTYBECIKLJOUMB-UEGOTJDSSA-N
InChi (Click to copy)
InChI=1S/C42H69O12P/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-25-41(46)50-32-36(33-52-55(48,49)51-31-35(44)30-43)53-42(47)26-22-24-39-40(54-39)29-37-34(27-28-38(37)45)23-20-18-10-8-6-4-2/h12-13,18,20,27-29,34-36,39-40,43-44H,3-11,14-17,19,21-26,30-33H2,1-2H3,(H,48,49)/b13-12-,20-18-,37-29+/t34?,35-,36+,39?,40?/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCC1OC1/C=C1/C(=O)C=CC/1C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCCCCC)=O)(=O)O