Showing metabocard for PC(22:2(13Z,16Z)/18:2(9Z,12Z)) (MMDBc0034092)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 05:15:43 UTC
Update Date2024-04-30 20:20:58 UTC
Metabolite IDMMDBc0034092
Metabolite Identification
Common NamePC(22:2(13Z,16Z)/18:2(9Z,12Z))
DescriptionPC(22:2(13Z,16Z)/18:2(9Z,12Z)) 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)/18:2(9Z,12Z)), in particular, consists of one chain of docosadienoic acid at the C-1 position and one chain of linoleic acid at the C-2 position. The docosadienoic acid moiety is derived from animal fats, while the linoleic acid moiety is derived from seed oils. 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:0x00007f91f1cf7ad0>


  Mrv0541 02251201512D          

 58 57  0  0  1  0            999 V2000
    7.0176   13.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6958   12.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6280   11.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3061   11.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2383   10.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9165   10.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8486    9.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5268    8.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2727    9.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9509    8.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6969    9.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1210    8.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7991    8.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2232    8.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0714    8.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2415    8.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6656    8.2213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   24.1747   12.5672    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   23.8224   13.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5138    7.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  CHG  2  30  -1  35   1
M  END
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3D MOL for #<Metabolite:0x00007f91f1cf7ad0>

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3D SDF for #<Metabolite:0x00007f91f1cf7ad0>

  Mrv0541 02251201512D          

 58 57  0  0  1  0            999 V2000
    7.0176   13.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6958   12.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5268    8.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2727    9.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6969    9.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2232    8.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8174    8.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.5999    8.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
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 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
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 39 40  1  0  0  0  0
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 40 42  1  0  0  0  0
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 49 50  2  0  0  0  0
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 52 51  1  4  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  CHG  2  30  -1  35   1
M  END
> <DATABASE_ID>
MMDBc0034092

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h14-17,20-22,26,46H,6-13,18-19,23-25,27-45H2,1-5H3/t46-/m1/s1

> <INCHI_KEY>
QQIYXJBHMDYXHH-YACUFSJGSA-N

> <FORMULA>
C48H88NO8P

> <MOLECULAR_WEIGHT>
838.188

> <EXACT_MASS>
837.624755309

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
103.80165201311937

> <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-(octadeca-9,12-dienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.29

> <JCHEM_LOGP>
10.222659072528254

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169722

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
257.13949999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(docosa-13,16-dienoyloxy)-2-(octadeca-9,12-dienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f91f1cf7ad0>
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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      13.100  24.555   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.365  23.678   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.239  22.143   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.505  21.266   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.378  19.731   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.644  18.854   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.517  17.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.783  16.443   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.176  17.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.442  16.223   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.834  16.881   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.100  16.004   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.493  16.662   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.758  15.785   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.151  16.443   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.417  15.566   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.809  16.223   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.075  15.346   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.467  16.004   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.733  15.127   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.126  15.785   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.392  14.908   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      36.265  13.373   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      37.784  15.566   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      39.050  14.689   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      40.442  15.346   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      40.569  16.881   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      41.962  17.539   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0      42.088  19.074   0.000  0.00  0.00           P+0
HETATM   30  O   UNK     0      40.553  19.200   0.000  0.00  0.00           O-1
HETATM   31  O   UNK     0      43.623  18.947   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      42.215  20.609   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      43.607  21.266   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      43.734  22.801   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      45.126  23.459   0.000  0.00  0.00           N+1
HETATM   36  C   UNK     0      45.784  22.066   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      44.468  24.851   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      46.519  24.117   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      41.708  14.469   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      43.101  15.127   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      43.227  16.662   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      44.367  14.250   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      45.759  14.908   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      45.886  16.443   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      47.278  17.100   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      48.544  16.223   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      49.937  16.881   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      51.202  16.004   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      52.595  16.662   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      53.861  15.785   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      55.253  16.443   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      55.380  17.977   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      56.772  18.635   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      56.899  20.170   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      58.291  20.828   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      58.418  22.362   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      59.810  23.020   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      59.937  24.555   0.000  0.00  0.00           C+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                                                  
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                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  114    0
END

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3D PDB for #<Metabolite:0x00007f91f1cf7ad0>
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SMILES for #<Metabolite:0x00007f91f1cf7ad0>
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC
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INCHI for #<Metabolite:0x00007f91f1cf7ad0>
InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h14-17,20-22,26,46H,6-13,18-19,23-25,27-45H2,1-5H3/t46-/m1/s1
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SynonymsNot Available
Molecular FormulaC48H88NO8P
Average Mass838.188
Monoisotopic Mass837.624755309
IUPAC Name(2-{[(2R)-3-(docosa-13,16-dienoyloxy)-2-(octadeca-9,12-dienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-3-(docosa-13,16-dienoyloxy)-2-(octadeca-9,12-dienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC
InChI Identifier
InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h14-17,20-22,26,46H,6-13,18-19,23-25,27-45H2,1-5H3/t46-/m1/s1
InChI KeyQQIYXJBHMDYXHH-YACUFSJGSA-N