In-Silico Structure Database (LMISSD)
Common Name
PG(16:1(9Z)/20:2(5Z,13E)(9OH[S],11Ke,15OH[S]){8a,12b})
Systematic Name
1-(9Z-hexadecenoyl)-2-PGD2-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP20069ATS
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
816.478883
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoglycerols [GP2006]
String Representations
InChiKey (Click to copy)
FNFUZFNEPWXEJZ-DZTSIIJBSA-N
InChi (Click to copy)
InChI=1S/C42H73O13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-41(48)52-32-36(33-54-56(50,51)53-31-35(45)30-43)55-42(49)26-22-18-17-20-24-37-38(40(47)29-39(37)46)28-27-34(44)23-19-6-4-2/h10-11,17,20,27-28,34-39,43-46H,3-9,12-16,18-19,21-26,29-33H2,1-2H3,(H,50,51)/b11-10-,20-17-,28-27+/t34-,35-,36+,37+,38+,39-/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC)=O)COC(CCCCCCC/C=C\CCCCCC)=O)(=O)O