In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP02029AQ1
Common NamePE(O-18:1(9Z)/18:1(9E))
Systematic Name1-(9Z-octadecenyl)-2-(9E-octadecenoyl)-sn-glycero-3-phosphoethanolamine
SynonymsPE(O-36:2); PE(O-18:1/18:1)
Exact Mass
729.5672 (neutral)    Calculate m/z:
FormulaC41H80NO7P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoethanolamines [GP02]
Sub Class1-alkyl,2-acylglycerophosphoethanolamines [GP0202]
PubChem Compound ID (CID)-
InChIKeyGHNXVMPBTBKJRP-GDAYHYDWSA-N
InChIInChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(3
9-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-
2/h17-20,40H,3-16,21-39,42H2,1-2H3,(H,44,45)/b19-17-,20-18+/t40-/m1/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C/CCCCCCCC)=O)COCCCCCCCC/C=C\CCCCCCCC
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)