In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP02019ABG
Common NamePE(10:0/20:3(5Z,8Z,11Z))
Systematic Name1-decanoyl-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phosphoethanolamine
SynonymsPE(30:3); PE(10:0_20:3)
Exact Mass
657.4370 (neutral)    Calculate m/z:
FormulaC35H64NO8P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoethanolamines [GP02]
Sub ClassDiacylglycerophosphoethanolamines [GP0201]
PubChem Compound ID (CID)-
InChIKeyREXPMFANUSJKCM-FMCJHSAASA-N
InChIInChI=1S/C35H64NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-35(38)4
4-33(32-43-45(39,40)42-30-29-36)31-41-34(37)27-25-23-21-10-8-6-4-2/h14-15,17-18,
20,22,33H,3-13,16,19,21,23-32,36H2,1-2H3,(H,39,40)/b15-14-,18-17-,22-20-/t33-/m1
/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)COC(CCCCCCCCC)=O
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)