In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP02039DDR
Common NamePE(P-14:0/17:1(9Z))
Systematic Name1-(1Z-tetradecenyl)-2-(9Z-heptadecenoyl)-sn-glycero-3-phosphoethanolamine
SynonymsPE(P-31:1); PE(P-14:0/17:1)
Exact Mass
659.4890 (neutral)    Calculate m/z:
FormulaC36H70NO7P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoethanolamines [GP02]
Sub Class1-(1Z-alkenyl),2-acylglycerophosphoethanolamines [GP0203]
PubChem Compound ID (CID)-
InChIKeyPCTQEQPEDKIPAY-XECPJJCISA-N
InChIInChI=1S/C36H70NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-36(38)44-35(34-4
3-45(39,40)42-32-30-37)33-41-31-28-26-24-22-20-16-14-12-10-8-6-4-2/h15,17,28,31,
35H,3-14,16,18-27,29-30,32-34,37H2,1-2H3,(H,39,40)/b17-15-,31-28-/t35-/m1/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\CCCCCCC)=O)CO/C=C\CCCCCCCCCCCC
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)