In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP02039DDS
Common NamePE(P-14:0/17:2(9Z,12Z))
Systematic Name1-(1Z-tetradecenyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-
phosphoethanolamine
SynonymsPE(P-31:2); PE(P-14:0/17:2)
Exact Mass
657.4733 (neutral)    Calculate m/z:
FormulaC36H68NO7P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoethanolamines [GP02]
Sub Class1-(1Z-alkenyl),2-acylglycerophosphoethanolamines [GP0203]
PubChem Compound ID (CID)-
InChIKeyWSRDOHKTNCKBDI-AOPOOJGBSA-N
InChIInChI=1S/C36H68NO7P/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/h9,11,15,17,2
8,31,35H,3-8,10,12-14,16,18-27,29-30,32-34,37H2,1-2H3,(H,39,40)/b11-9-,17-15-,31
-28-/t35-/m1/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)CO/C=C\CCCCCCCCCCCC
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)