Showing metabocard for PC(20:3(5Z,8Z,11Z)/22:1(13Z)) (MMDBc0034017)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 05:12:45 UTC
Update Date2024-04-30 20:19:56 UTC
Metabolite IDMMDBc0034017
Metabolite Identification
Common NamePC(20:3(5Z,8Z,11Z)/22:1(13Z))
DescriptionPC(20:3(5Z,8Z,11Z)/22:1(13Z)) 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(20:3(5Z,8Z,11Z)/22:1(13Z)), in particular, consists of one chain of mead acid at the C-1 position and one chain of erucic acid at the C-2 position. The mead acid moiety is derived from fish oils, liver and kidney, while the erucic acid moiety is derived from seed oils and avocados. 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:0x00007fdb2d4bddd0>


  Mrv0541 02251200272D          

 61 60  0  0  1  0            999 V2000
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M  CHG  2  52  -1  57   1
M  END
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3D MOL for #<Metabolite:0x00007fdb2d4bddd0>

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3D SDF for #<Metabolite:0x00007fdb2d4bddd0>

  Mrv0541 02251200272D          

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M  CHG  2  52  -1  57   1
M  END
> <DATABASE_ID>
MMDBc0034017

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h20-23,28,30,34,36,48H,6-19,24-27,29,31-33,35,37-47H2,1-5H3/t48-/m1/s1

> <INCHI_KEY>
QLUBHBLHAFOGNI-QSCHNALKSA-N

> <FORMULA>
C50H92NO8P

> <MOLECULAR_WEIGHT>
866.2411

> <EXACT_MASS>
865.656055437

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
107.47789876631238

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(docos-13-enoyloxy)-3-(icosa-5,8,11-trienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
11.111796402528253

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467632

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219009617095

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
266.34150000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(docos-13-enoyloxy)-3-(icosa-5,8,11-trienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb2d4bddd0>
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PDB for #<Metabolite:0x00007fdb2d4bddd0>
HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0     -17.893   7.075   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.358   7.202   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -15.700   8.594   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.165   8.721   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.508  10.113   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.973  10.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.315  11.632   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.780  11.759   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.123  13.151   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.588  13.278   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.930  14.671   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.395  14.797   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.737  16.190   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.203  16.316   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.545  17.709   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.010  17.835   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.352  19.228   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.183  19.354   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.840  20.747   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.375  20.873   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.033  22.266   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.568  22.392   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.445  21.126   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.225  23.785   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.760  23.911   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.418  25.304   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.953  25.430   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.611  26.823   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.733  28.089   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.145  26.949   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.803  28.342   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.338  28.469   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.995  29.861   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.530  29.987   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.188  31.380   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.311  32.646   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.969  34.038   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.092  35.304   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.557  35.178   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.680  36.443   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.145  36.317   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.487  34.924   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.953  34.798   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.295  33.405   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.760  33.279   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.102  31.886   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.568  31.760   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.910  30.367   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.637  22.645   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.979  21.253   0.000  0.00  0.00           O+0
HETATM   51  P   UNK     0       8.856  19.987   0.000  0.00  0.00           P+0
HETATM   52  O   UNK     0      10.122  20.864   0.000  0.00  0.00           O-1
HETATM   53  O   UNK     0       7.591  19.110   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       9.733  18.721   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       9.076  17.329   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.953  16.063   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0       9.295  14.671   0.000  0.00  0.00           N+1
HETATM   58  C   UNK     0       7.903  15.328   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.687  14.013   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.637  13.278   0.000  0.00  0.00           C+0
HETATM   61  H   UNK     0       6.883  25.177   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   49   61                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   25   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59   60                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   57                                                            
CONECT   61   25                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  120    0
END

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3D PDB for #<Metabolite:0x00007fdb2d4bddd0>
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SMILES for #<Metabolite:0x00007fdb2d4bddd0>
[H][C@@](COC(=O)CCCC=CCC=CCC=CCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC=CCCCCCCCC
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INCHI for #<Metabolite:0x00007fdb2d4bddd0>
InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h20-23,28,30,34,36,48H,6-19,24-27,29,31-33,35,37-47H2,1-5H3/t48-/m1/s1
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SynonymsNot Available
Molecular FormulaC50H92NO8P
Average Mass866.2411
Monoisotopic Mass865.656055437
IUPAC Name(2-{[(2R)-2-(docos-13-enoyloxy)-3-(icosa-5,8,11-trienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-2-(docos-13-enoyloxy)-3-(icosa-5,8,11-trienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCC=CCC=CCC=CCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC=CCCCCCCCC
InChI Identifier
InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h20-23,28,30,34,36,48H,6-19,24-27,29,31-33,35,37-47H2,1-5H3/t48-/m1/s1
InChI KeyQLUBHBLHAFOGNI-QSCHNALKSA-N