Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP01010414
Common NamePC(11:0/17:0)
Systematic Name1-undecanoyl-2-heptadecanoyl-sn-glycero-3-phosphocholine
SynonymsPC(28:0); PC(11:0_17:0)
Exact Mass
677.4996 (neutral)    Calculate m/z:
FormulaC36H72NO8P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphocholines [GP01]
Sub ClassDiacylglycerophosphocholines [GP0101]
LIPIDAT ID25
PubChem CID24778552
InChIKeyWWAJLBOEPJRBDM-UUWRZZSWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-36(39)45-34(33
-44-46(40,41)43-31-30-37(3,4)5)32-42-35(38)28-26-24-22-15-13-11-9-7-2/h34H,6-33H
2,1-5H3/t34-/m1/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCC)=O
MS SpectraView MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms46Rings0Aromatic Rings0Rotatable Bonds36
 van der Waals
Molecular Volume
727.23Topological Polar
Surface Area
111.19Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
9
 logP10.48Molar
Refractivity
187.88    
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.