Showing metabocard for PC(16:0/20:3(5Z,8Z,11Z)) (MMDBc0033772)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 05:02:35 UTC
Update Date2024-04-30 20:16:57 UTC
Metabolite IDMMDBc0033772
Metabolite Identification
Common NamePC(16:0/20:3(5Z,8Z,11Z))
DescriptionPC(16:0/20:3(5Z,8Z,11Z)) is a phosphatidylcholine (PC or GPCho). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphocholines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PC(16:0/20:3(5Z,8Z,11Z)), in particular, consists of one chain of palmitic acid at the C-1 position and one chain of mead acid at the C-2 position. The palmitic acid moiety is derived from fish oils, milk fats, vegetable oils and animal fats, while the mead acid moiety is derived from fish oils, liver and kidney. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.↵↵While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PCs can be synthesized via three different routes. In one route, choline is activated first by phosphorylation and then by coupling to CDP prior to attachment to phosphatidic acid. PCs can also synthesized by the addition of choline to CDP-activated 1,2-diacylglycerol. A third route to PC synthesis involves the conversion of either PS or PE to PC.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb704b8bf8>


  Mrv1652305221922362D          

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M  CHG  2  45   1  49  -1
M  END
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3D MOL for #<Metabolite:0x00007fdb704b8bf8>

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3D SDF for #<Metabolite:0x00007fdb704b8bf8>

  Mrv1652305221922362D          

 55 54  0  0  1  0            999 V2000
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M  CHG  2  45   1  49  -1
M  END
> <DATABASE_ID>
MMDBc0033772

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h20-21,23,25,29,31,42H,6-19,22,24,26-28,30,32-41H2,1-5H3/t42-/m1/s1

> <INCHI_KEY>
XMZFUVYOYPLVOA-HUESYALOSA-N

> <FORMULA>
C44H82NO8P

> <MOLECULAR_WEIGHT>
784.0975

> <EXACT_MASS>
783.577805117

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
96.6169784204858

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(hexadecanoyloxy)-2-(icosa-5,8,11-trienoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
8.806306069194918

> <ALOGPS_LOGS>
-7.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064466984

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744217246680168

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
237.6189

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(hexadecanoyloxy)-2-(icosa-5,8,11-trienoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb704b8bf8>
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PDB for #<Metabolite:0x00007fdb704b8bf8>
HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      18.776  -4.012   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -22.188 -12.649   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.658 -22.505   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.455 -21.213   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.702 -23.257   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.377  -4.658   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -20.790 -12.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.238  -6.191   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -19.532 -12.891   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.840  -6.837   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -18.134 -12.245   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.700  -8.371   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.875 -13.133   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.302  -9.017   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -15.477 -12.487   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.162 -10.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.219 -13.375   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.764 -11.196   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.821 -12.730   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.506 -10.308   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.645  -8.774   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.387  -7.886   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.989  -8.532   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.563 -13.617   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.731  -7.644   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.165 -12.972   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.333  -8.290   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.906 -13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.193  -9.824   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.508 -13.214   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.795 -10.469   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.250 -14.102   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.655 -12.003   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.852 -13.456   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.913 -12.891   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.594 -14.344   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.773 -14.425   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.411 -20.461   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.877 -20.321   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.461 -13.940   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.579 -16.362   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.719 -14.828   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.196 -13.698   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.375 -15.070   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       7.056 -21.859   0.000  0.00  0.00           N+1
HETATM   46  O   UNK     0      -2.056 -12.165   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.236 -16.604   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       1.164 -18.644   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.558 -20.317   0.000  0.00  0.00           O-1
HETATM   50  O   UNK     0      -0.937 -14.586   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       4.231 -18.923   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.837 -17.250   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       3.117 -14.182   0.000  0.00  0.00           O+0
HETATM   54  P   UNK     0       2.698 -18.783   0.000  0.00  0.00           P+0
HETATM   55  H   UNK     0       0.321 -15.474   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   45                                                            
CONECT    4   45                                                            
CONECT    5   45                                                            
CONECT    6    1    8                                                       
CONECT    7    2    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   24                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   25                                                       
CONECT   24   19   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   35                                                       
CONECT   34   32   36                                                       
CONECT   35   33   37                                                       
CONECT   36   34   43                                                       
CONECT   37   35   44                                                       
CONECT   38   39   45                                                       
CONECT   39   38   51                                                       
CONECT   40   42   50                                                       
CONECT   41   42   52                                                       
CONECT   42   40   41   53   55                                             
CONECT   43   36   46   50                                                  
CONECT   44   37   47   53                                                  
CONECT   45    3    4    5   38                                             
CONECT   46   43                                                            
CONECT   47   44                                                            
CONECT   48   54                                                            
CONECT   49   54                                                            
CONECT   50   40   43                                                       
CONECT   51   39   54                                                       
CONECT   52   41   54                                                       
CONECT   53   42   44                                                       
CONECT   54   48   49   51   52                                             
CONECT   55   42                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  108    0
END

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3D PDB for #<Metabolite:0x00007fdb704b8bf8>
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SMILES for #<Metabolite:0x00007fdb704b8bf8>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCCCCCCCC
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INCHI for #<Metabolite:0x00007fdb704b8bf8>
InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h20-21,23,25,29,31,42H,6-19,22,24,26-28,30,32-41H2,1-5H3/t42-/m1/s1
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SynonymsNot Available
Molecular FormulaC44H82NO8P
Average Mass784.0975
Monoisotopic Mass783.577805117
IUPAC Name(2-{[(2R)-3-(hexadecanoyloxy)-2-(icosa-5,8,11-trienoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-3-(hexadecanoyloxy)-2-(icosa-5,8,11-trienoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCCCCCCCC
InChI Identifier
InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h20-21,23,25,29,31,42H,6-19,22,24,26-28,30,32-41H2,1-5H3/t42-/m1/s1
InChI KeyXMZFUVYOYPLVOA-HUESYALOSA-N