In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP02010431
Common NamePE(14:1(9Z)/17:2(9Z,12Z))
Systematic Name1-(9Z-tetradecenoyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-
phosphoethanolamine
SynonymsPE(31:3); PE(14:1_17:2)
Exact Mass
671.4526 (neutral)    Calculate m/z:
FormulaC36H66NO8P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoethanolamines [GP02]
Sub ClassDiacylglycerophosphoethanolamines [GP0201]
PubChem Compound ID (CID)-
InChIKeyVKQDSNQKZVEWKI-ONRPYFMUSA-N
InChIInChI=1S/C36H66NO8P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-36(39)45-34(33-4
4-46(40,41)43-31-30-37)32-42-35(38)28-26-24-22-20-18-14-12-10-8-6-4-2/h9-12,15-1
6,34H,3-8,13-14,17-33,37H2,1-2H3,(H,40,41)/b11-9-,12-10-,16-15-/t34-/m1/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COC(CCCCCCC/C=C\CCCC)=O
MS SpectraView MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms46Rings0Aromatic Rings0Rotatable Bonds35
 van der Waals
Molecular Volume
719.31Topological Polar
Surface Area
134.38Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
8
 logP11.03Molar
Refractivity
189.68