Structure database (LMSD)

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LM IDLMGP02011250
Common NamePE(14:0/15:0)
Systematic Name1-tetradecanoyl-2-pentadecanoyl-glycero-3-phosphoethanolamine
SynonymsPE(29:0); PE(14:0_15:0)
Exact Mass
649.4683 (neutral)    Calculate m/z:
FormulaC34H68NO8P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoethanolamines [GP02]
Sub ClassDiacylglycerophosphoethanolamines [GP0201]
AbbrevPE 29:0
Abbrev ChainsPE 14:0_15:0
PubChem CID24178114
HMDB IDHMDB0008823
CHEBI ID137225
SWISSLIPIDS IDSLM:000036413
InChIKeyVQQFJLCUEFKGHJ-JGCGQSQUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C34H68NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34(37)43-32(31-42-44(38,39)41-29-28-35)30-40-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h32H,3-31,35H2,1-2H3,(H,38,39)/t32-/m1/s1
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SMILES
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O
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MS SpectraView MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms44Rings0Aromatic Rings0Rotatable Bonds36
 van der Waals
Molecular Volume
692.63Topological Polar
Surface Area
134.38Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
8
 logP10.92Molar
Refractivity
180.73    
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.