Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP02050007
Common NamePE(13:0/0:0)
Systematic Name1-tridecanoyl-sn-glycero-3-phosphoethanolamine
SynonymsLPE(13:0)
Exact Mass
411.2386 (neutral)    Calculate m/z:
FormulaC18H38NO7P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoethanolamines [GP02]
Sub ClassMonoacylglycerophosphoethanolamines [GP0205]
PubChem CID42607463
SWISSLIPIDS IDSLM:000030179
InChIKeyIJTWJFQIBBDJJI-QGZVFWFLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23
)25-14-13-19/h17,20H,2-16,19H2,1H3,(H,22,23)/t17-/m1/s1
SMILES[C@](COP(=O)(O)OCCN)([H])(O)COC(CCCCCCCCCCCC)=O
MS SpectraView MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings0Aromatic Rings0Rotatable Bonds20
 van der Waals
Molecular Volume
409.68Topological Polar
Surface Area
128.31Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
7
 logP4.89Molar
Refractivity
106.55    
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.