In-Silico Structure Database (LMISSD)
Common Name
PE(14:1(9Z)/20:2(5Z,13E)(9OH[S],11Ke,15OH[S]){8a,12b})
Systematic Name
1-(9Z-tetradecenoyl)-2-PGD2-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AKC
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
757.453002
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
VRANCLAEEHOFDM-OORNXUGKSA-N
InChi (Click to copy)
InChI=1S/C39H68NO11P/c1-3-5-7-8-9-10-11-12-13-14-19-23-38(44)48-30-33(31-50-52(46,47)49-28-27-40)51-39(45)24-20-16-15-18-22-34-35(37(43)29-36(34)42)26-25-32(41)21-17-6-4-2/h8-9,15,18,25-26,32-36,41-42H,3-7,10-14,16-17,19-24,27-31,40H2,1-2H3,(H,46,47)/b9-8-,18-15-,26-25+/t32-,33+,34+,35+,36-/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([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\CCCC)=O