Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP01011421
Common NamePC(15:0/20:1(11Z))
Systematic Name1-pentadecanoyl-2-(11Z-eicosenoyl)-glycero-3-phosphocholine
SynonymsPC(35:1); PC(15:0_20:1)
Exact Mass
773.5935 (neutral)    Calculate m/z:
FormulaC43H84NO8P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphocholines [GP01]
Sub ClassDiacylglycerophosphocholines [GP0101]
PubChem CID52922324
HMDB IDHMDB0007945
SWISSLIPIDS IDSLM:000013677
InChIKeyTYQXQGGTOWQUKL-HFWGUVFESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C43H84NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46
)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-1
3-11-9-7-2/h20-21,41H,6-19,22-40H2,1-5H3/b21-20-/t41-/m1/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCC
CCCCCC)=O
MS SpectraView MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms53Rings0Aromatic Rings0Rotatable Bonds42
 van der Waals
Molecular Volume
845.69Topological Polar
Surface Area
111.19Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
9
 logP12.98Molar
Refractivity
220.10    
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.