Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP02010464
Common NamePE(15:0/20:1(11Z))
Systematic Name1-pentadecanoyl-2-(11Z-eicosenoyl)-glycero-3-phosphoethanolamine
SynonymsPE(35:1); PE(15:0_20:1)
Exact Mass
731.5465 (neutral)    Calculate m/z:
FormulaC40H78NO8P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoethanolamines [GP02]
Sub ClassDiacylglycerophosphoethanolamines [GP0201]
AbbrevPE 35:1
Abbrev ChainsPE 15:0_20:1
PubChem CID52924167
HMDB IDHMDB0008900
CHEBI ID138531
SWISSLIPIDS IDSLM:000036111
InChIKeyDAZYZDVAACSMFA-DYFSFZQGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C40H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h17-18,38H,3-16,19-37,41H2,1-2H3,(H,44,45)/b18-17-/t38-/m1/s1
Click to highlight InChI
SMILES
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCC)=O
Click to highlight SMILES
MS SpectraView MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms50Rings0Aromatic Rings0Rotatable Bonds41
 van der Waals
Molecular Volume
793.79Topological Polar
Surface Area
134.38Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
8
 logP13.04Molar
Refractivity
208.34    
LIPID MAPS® abbreviations for glycerophospholipids (GP)

The LIPID MAPS® glycerophospholipid abbreviations (PC, PE, etc.) are used here to refer to species with one or two radyl side-chains where the structures of the side chains are indicated within parentheses in the 'Headgroup(sn1/sn2)' format (e.g. PC(16:0/18:1(9Z)). By default, R stereochemistry at the C-2 carbon of glycerol and attachment of the headgroup at the sn3 position is assumed. Also, acyl chains are assumed by default. The 'O-' prefix is used to indicate the presence of an alkyl ether substituent e.g. PC(O-16:0/18:1(9Z)), whereas the 'P-' prefix is used for the 1Z-alkenyl ether (Plasmalogen) substituent e.g. PC(P-16:0/18:1(9Z)).

For molecules with opposite (S) stereochemistry at C2 of the glycerol group and attachment of the headgroup at the sn1 position, the stereochemistry specification of [S] is appended to the abbreviation. The 'Headgroup(sn3/sn2)' abbreviation format is used.

For molecules with unknown stereochemistry at the C-2 carbon of the glycerol group, the stereochemistry specification of [U] is appended to the abbreviation and the structure is drawn with C-2 stereochemistry unspecified.