In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP20029AAG
Common NamePE(10:0/13:2(9E,11E)(13Ke))
Systematic Name1-decanoyl-2-(13-oxo-9E,11E-tridecedienoyl)-sn-glycero-3-phosphoethanolamine
SynonymsPE(23:2(Ke)); PE(10:0/13:2(Ke))
Exact Mass
575.3223 (neutral)    Calculate m/z:
FormulaC28H50NO9P
CategoryGlycerophospholipids [GP]
Main ClassOxidized glycerophospholipids [GP20]
Sub ClassOxidized glycerophosphoethanolamines [GP2002]
PubChem Compound ID (CID)-
InChIKeyPCZDCZQFRHKMOI-LPLZLBIBSA-N
InChIInChI=1S/C28H50NO9P/c1-2-3-4-5-10-13-16-19-27(31)35-24-26(25-37-39(33,34)36-23-2
1-29)38-28(32)20-17-14-11-8-6-7-9-12-15-18-22-30/h9,12,15,18,22,26H,2-8,10-11,13
-14,16-17,19-21,23-25,29H2,1H3,(H,33,34)/b12-9+,18-15+/t26-/m1/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C/C=C/C=O)=O)COC(CCCCCCCCC)=O
MS Spectra-     
StatusActive (generated by computational methods)