In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP02039DEF
Common NamePE(P-14:0/20:1(11E))
Systematic Name1-(1Z-tetradecenyl)-2-(11E-eicosenoyl)-sn-glycero-3-phosphoethanolamine
SynonymsPE(P-34:1); PE(P-14:0/20:1)
Exact Mass
701.5359 (neutral)    Calculate m/z:
FormulaC39H76NO7P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoethanolamines [GP02]
Sub Class1-(1Z-alkenyl),2-acylglycerophosphoethanolamines [GP0203]
PubChem Compound ID (CID)-
InChIKeyRDMNQMTXRMTYRP-CCGKPWHPSA-N
InChIInChI=1S/C39H76NO7P/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-
18,31,34,38H,3-16,19-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b18-17+,34-31-/t38-/m1/
s1
SMILES[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCC/C=C/CCCCCCCC)=O)CO/C=C\CCCCCCCCCCCC
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)