In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP02029ABG
Common NamePE(O-14:0/20:3(5Z,8Z,11Z))
Systematic Name1-tetradecyl-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phosphoethanolamine
SynonymsPE(O-34:3); PE(O-14:0/20:3)
Exact Mass
699.5203 (neutral)    Calculate m/z:
FormulaC39H74NO7P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoethanolamines [GP02]
Sub Class1-alkyl,2-acylglycerophosphoethanolamines [GP0202]
PubChem Compound ID (CID)-
InChIKeyWWHUJUGALATRSO-GDDGCPKUSA-N
InChIInChI=1S/C39H74NO7P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-39(41)4
7-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-
18,20-21,24,26,38H,3-16,19,22-23,25,27-37,40H2,1-2H3,(H,42,43)/b18-17-,21-20-,26
-24-/t38-/m1/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)COCCCCCCCCCCCCCC
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)