Structure database (LMSD)

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LM IDLMGP01020044
Common NamePC(O-16:0/19:0)
Systematic Name1-hexadecyl-2-nonadecanoyl-sn-glycero-3-phosphocholine
SynonymsPC(O-35:0); PC(O-16:0/19:0)
Exact Mass
761.6298 (neutral)    Calculate m/z:
FormulaC43H88NO7P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphocholines [GP01]
Sub Class1-alkyl,2-acylglycerophosphocholines [GP0102]
LIPIDAT ID10148
PubChem CID24779295
SWISSLIPIDS IDSLM:000028174
InChIKeyJSUKODYFWIPWCD-HUESYALOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C43H88NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44(3,4)5)40-48-38-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/t42-/m1/s1
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SMILES
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCC
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MS SpectraView MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms52Rings0Aromatic Rings0Rotatable Bonds43
 van der Waals
Molecular Volume
842.18Topological Polar
Surface Area
94.12Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
8
 logP13.97Molar
Refractivity
220.55    
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.