In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP20029AAC
Common NamePE(10:0/12:0(9Ke,12Ke))
Systematic Name1-decanoyl-2-(9,12-dioxodecanoyl)-sn-glycero-3-phosphoethanolamine
SynonymsPE(22:0(Ke2)); PE(10:0/12:0(Ke2))
Exact Mass
579.3172 (neutral)    Calculate m/z:
FormulaC27H50NO10P
CategoryGlycerophospholipids [GP]
Main ClassOxidized glycerophospholipids [GP20]
Sub ClassOxidized glycerophosphoethanolamines [GP2002]
PubChem Compound ID (CID)-
InChIKeyQGUHKMHCHWDIAK-RUZDIDTESA-N
InChIInChI=1S/C27H50NO10P/c1-2-3-4-5-6-9-12-17-26(31)35-22-25(23-37-39(33,34)36-21-19
-28)38-27(32)18-13-10-7-8-11-15-24(30)16-14-20-29/h20,25H,2-19,21-23,28H2,1H3,(H
,33,34)/t25-/m1/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCC(=O)CCC=O)=O)COC(CCCCCCCCC)=O
MS Spectra-     
StatusActive (generated by computational methods)