Structure database (LMSD)

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LM IDLMGP01010456
Common NamePC(13:0/13:0)
Systematic Name1,2-ditridecanoyl-sn-glycero-3-phosphocholine
Synonyms1,2-Ditridecanoyl-sn-glycero-3-phosphocholine; PC(26:0); PC(13:0_13:0)
Exact Mass
649.4683 (neutral)    Calculate m/z:
FormulaC34H68NO8P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphocholines [GP01]
Sub ClassDiacylglycerophosphocholines [GP0101]
AbbrevPC 26:0
Abbrev ChainsPC 13:0_13:0
LIPIDAT ID8392
PubChem CID24778591
SWISSLIPIDS IDSLM:000012496
InChIKeyRLNYFMQMIIHWFV-JGCGQSQUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C34H68NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-33(36)40-30-32(31-42-44(38,39)41-29-28-35(3,4)5)43-34(37)27-25-23-21-19-17-15-13-11-9-7-2/h32H,6-31H2,1-5H3/t32-/m1/s1
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SMILES
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCC)=O)COC(CCCCCCCCCCCC)=O
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MS SpectraView MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms44Rings0Aromatic Rings0Rotatable Bonds34
 van der Waals
Molecular Volume
692.63Topological Polar
Surface Area
111.19Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
9
 logP9.70Molar
Refractivity
178.64    
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.