In-Silico Structure Database (LMISSD)
Common Name
PE(10:0/20:2(5Z,13E)(9OH[S],11Ke,15OH[S]){8a,12b})
Systematic Name
1-decanoyl-2-PGD2-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AAW
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
703.406052
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
ZEFGSMRYYDAPLK-VCFMJYDJSA-N
InChi (Click to copy)
InChI=1S/C35H62NO11P/c1-3-5-7-8-9-10-15-19-34(40)44-26-29(27-46-48(42,43)45-24-23-36)47-35(41)20-16-12-11-14-18-30-31(33(39)25-32(30)38)22-21-28(37)17-13-6-4-2/h11,14,21-22,28-32,37-38H,3-10,12-13,15-20,23-27,36H2,1-2H3,(H,42,43)/b14-11-,22-21+/t28-,29+,30+,31+,32-/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(CCCCCCCCC)=O