Showing metabocard for PC(22:2(13Z,16Z)/20:2(11Z,14Z)) (MMDBc0034096)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 05:15:52 UTC
Update Date2024-04-30 20:21:02 UTC
Metabolite IDMMDBc0034096
Metabolite Identification
Common NamePC(22:2(13Z,16Z)/20:2(11Z,14Z))
DescriptionPC(22:2(13Z,16Z)/20:2(11Z,14Z)) 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(22:2(13Z,16Z)/20:2(11Z,14Z)), in particular, consists of one chain of docosadienoic acid at the C-1 position and one chain of eicosadienoic acid at the C-2 position. The docosadienoic acid moiety is derived from animal fats, while the eicosadienoic acid moiety is derived from fish oils and liver. 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:0x00007fdb4cd64a50>


  Mrv0541 02251200502D          

 61 60  0  0  1  0            999 V2000
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   12.1876    9.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9310    9.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3559    9.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  30  -1  35   1
M  END
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3D MOL for #<Metabolite:0x00007fdb4cd64a50>

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3D SDF for #<Metabolite:0x00007fdb4cd64a50>

  Mrv0541 02251200502D          

 61 60  0  0  1  0            999 V2000
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 59 60  1  0  0  0  0
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M  CHG  2  30  -1  35   1
M  END
> <DATABASE_ID>
MMDBc0034096

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,48H,6-13,18-19,24-47H2,1-5H3/t48-/m1/s1

> <INCHI_KEY>
AGTWPYRVVNKJKX-QSCHNALKSA-N

> <FORMULA>
C50H92NO8P

> <MOLECULAR_WEIGHT>
866.2411

> <EXACT_MASS>
865.656055437

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
108.2297936785052

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(docosa-13,16-dienoyloxy)-2-(icosa-11,14-dienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.53

> <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>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
266.34149999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(docosa-13,16-dienoyloxy)-2-(icosa-11,14-dienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb4cd64a50>
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PDB for #<Metabolite:0x00007fdb4cd64a50>
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      15.465   9.593   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.580  11.129   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.968  11.796   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.084  13.332   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.471  13.999   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.587  15.535   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.975  16.203   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.090  17.738   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.478  18.406   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.750  17.538   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.138  18.206   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.410  17.338   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.798  18.005   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.070  17.137   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.457  17.805   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.730  16.937   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.117  17.605   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.389  16.737   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.777  17.405   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      36.049  16.537   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      37.437  17.204   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      38.709  16.336   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      38.594  14.801   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      40.097  17.004   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      41.369  16.136   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      42.757  16.804   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      42.872  18.339   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      44.260  19.007   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0      44.376  20.543   0.000  0.00  0.00           P+0
HETATM   30  O   UNK     0      42.840  20.658   0.000  0.00  0.00           O-1
HETATM   31  O   UNK     0      45.911  20.427   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      44.491  22.078   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      45.879  22.746   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      45.995  24.282   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      47.383  24.949   0.000  0.00  0.00           N+1
HETATM   36  C   UNK     0      48.050  23.562   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      46.715  26.337   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      48.770  25.617   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      44.029  15.936   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      45.417  16.603   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      45.532  18.139   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      46.689  15.735   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      48.076  16.403   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      49.349  15.535   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      50.736  16.203   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      50.852  17.738   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      52.240  18.406   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      53.512  17.538   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      54.899  18.206   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      56.172  17.338   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      57.559  18.005   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      58.831  17.137   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      60.219  17.805   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      60.335  19.341   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      61.722  20.009   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      61.838  21.544   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      63.226  22.212   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      63.341  23.748   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      64.729  24.415   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      64.845  25.951   0.000  0.00  0.00           C+0
HETATM   61  H   UNK     0      44.144  17.471   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                                                       
CONECT   26   25   27   39   61                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   26   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59                                                            
CONECT   61   26                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  120    0
END

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3D PDB for #<Metabolite:0x00007fdb4cd64a50>
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SMILES for #<Metabolite:0x00007fdb4cd64a50>
[H][C@@](COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCC=CCCCCC
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INCHI for #<Metabolite:0x00007fdb4cd64a50>
InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,48H,6-13,18-19,24-47H2,1-5H3/t48-/m1/s1
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SynonymsNot Available
Molecular FormulaC50H92NO8P
Average Mass866.2411
Monoisotopic Mass865.656055437
IUPAC Name(2-{[(2R)-3-(docosa-13,16-dienoyloxy)-2-(icosa-11,14-dienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-3-(docosa-13,16-dienoyloxy)-2-(icosa-11,14-dienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCC=CCCCCC
InChI Identifier
InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,48H,6-13,18-19,24-47H2,1-5H3/t48-/m1/s1
InChI KeyAGTWPYRVVNKJKX-QSCHNALKSA-N