Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP01010470
Common NamePC(13:0/25:0)
Systematic Name1-tridecanoyl-2-pentacosanoyl-sn-glycero-3-phosphocholine
SynonymsPC(38:0); PC(13:0_25:0)
Exact Mass
817.6561 (neutral)    Calculate m/z:
FormulaC46H92NO8P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphocholines [GP01]
Sub ClassDiacylglycerophosphocholines [GP0101]
LIPIDAT ID65
PubChem CID24778604
InChIKeyOQXLFFFQKOAWTO-USYZEHPZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C46H92NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-31-33
-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-3
0-17-15-13-11-9-7-2/h44H,6-43H2,1-5H3/t44-/m1/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCC
CCCCCC)=O
MS SpectraView MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms56Rings0Aromatic Rings0Rotatable Bonds46
 van der Waals
Molecular Volume
900.23Topological Polar
Surface Area
111.19Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
9
 logP14.38Molar
Refractivity
234.05    
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.