In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP02019AA4
Common NamePE(10:0/18:3(6Z,9Z,12Z))
Systematic Name1-decanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine
SynonymsPE(28:3); PE(10:0_18:3)
Exact Mass
629.4057 (neutral)    Calculate m/z:
FormulaC33H60NO8P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoethanolamines [GP02]
Sub ClassDiacylglycerophosphoethanolamines [GP0201]
PubChem Compound ID (CID)-
InChIKeyHGRXDAYYJUIIBN-WAOQOYMTSA-N
InChIInChI=1S/C33H60NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-33(36)42-31(3
0-41-43(37,38)40-28-27-34)29-39-32(35)25-23-21-19-10-8-6-4-2/h11-12,14-15,17-18,
31H,3-10,13,16,19-30,34H2,1-2H3,(H,37,38)/b12-11-,15-14-,18-17-/t31-/m1/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCC)=O
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)