Showing metabocard for PC(22:1(13Z)/20:3(8Z,11Z,14Z)) (MMDBc0034083)

Microbial
Human
Animal
Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-11-19 05:15:23 UTC
Update Date2024-04-30 20:20:51 UTC
Metabolite IDMMDBc0034083
Metabolite Identification
Common NamePC(22:1(13Z)/20:3(8Z,11Z,14Z))
DescriptionPC(22:1(13Z)/20:3(8Z,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(22:1(13Z)/20:3(8Z,11Z,14Z)), in particular, consists of one chain of erucic acid at the C-1 position and one chain of homo-g-linolenic acid at the C-2 position. The erucic acid moiety is derived from seed oils and avocados, while the homo-g-linolenic 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:0x00005615377e22f8>


  Mrv0541 02251201492D          

 60 59  0  0  1  0            999 V2000
    9.3257   12.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3257   11.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0401   11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0401   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7546   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7546    9.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4691    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1836    9.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.3296    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
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 12 13  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 26 39  1  1  0  0  0
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 59 60  1  0  0  0  0
M  CHG  2  30  -1  35   1
M  END
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3D MOL for #<Metabolite:0x00005615377e22f8>

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3D SDF for #<Metabolite:0x00005615377e22f8>

  Mrv0541 02251201492D          

 60 59  0  0  1  0            999 V2000
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   12.1836    9.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.0453    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7598    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4743    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1887    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1887    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 26 39  1  1  0  0  0
 39 40  1  0  0  0  0
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 40 42  1  0  0  0  0
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 49 50  1  0  0  0  0
 51 50  1  4  0  0  0
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 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  CHG  2  30  -1  35   1
M  END
> <DATABASE_ID>
MMDBc0034083

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCC=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/h15,17,20-23,29,31,48H,6-14,16,18-19,24-28,30,32-47H2,1-5H3/t48-/m1/s1

> <INCHI_KEY>
JPJFWRWQZROHJW-QSCHNALKSA-N

> <FORMULA>
C50H92NO8P

> <MOLECULAR_WEIGHT>
866.2411

> <EXACT_MASS>
865.656055437

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
107.71776512616097

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(docos-13-enoyloxy)-2-(icosa-8,11,14-trienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.56

> <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>
-6.744159309192892

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
266.3415

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(docos-13-enoyloxy)-2-(icosa-8,11,14-trienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00005615377e22f8>
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PDB for #<Metabolite:0x00005615377e22f8>
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      17.408  23.911   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.408  22.371   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.742  21.601   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.742  20.061   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.075  19.291   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.075  17.751   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.409  16.981   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.743  17.751   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.076  16.981   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.076  15.441   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.410  14.671   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.744  15.441   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.077  14.671   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.411  15.441   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.745  14.671   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.078  15.441   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.412  14.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.746  15.441   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.079  14.671   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.413  15.441   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.747  14.671   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      40.081  15.441   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      40.081  16.981   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      41.414  14.671   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      42.748  15.441   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      44.082  14.671   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      44.082  13.131   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      45.415  12.361   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0      45.415  10.821   0.000  0.00  0.00           P+0
HETATM   30  O   UNK     0      46.955  10.821   0.000  0.00  0.00           O-1
HETATM   31  O   UNK     0      43.875  10.821   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      45.415   9.281   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      44.082   8.511   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      44.082   6.971   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      42.748   6.201   0.000  0.00  0.00           N+1
HETATM   36  C   UNK     0      41.978   7.534   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      43.518   4.867   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      41.414   5.431   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      45.415  15.441   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      46.749  14.671   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      46.749  13.131   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      48.083  15.441   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      49.416  14.671   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      50.750  15.441   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      52.084  14.671   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      53.417  15.441   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      54.751  14.671   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      56.085  15.441   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      57.418  14.671   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      58.752  15.441   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      60.086  14.671   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      60.086  13.131   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      61.419  12.361   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      62.753  13.131   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      64.087  12.361   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      65.420  13.131   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      66.754  12.361   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      68.088  13.131   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      69.421  12.361   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      70.755  13.131   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   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  118    0
END

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3D PDB for #<Metabolite:0x00005615377e22f8>
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SMILES for #<Metabolite:0x00005615377e22f8>
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCC=CCC=CCCCCC
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INCHI for #<Metabolite:0x00005615377e22f8>
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/h15,17,20-23,29,31,48H,6-14,16,18-19,24-28,30,32-47H2,1-5H3/t48-/m1/s1
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SynonymsNot Available
Molecular FormulaC50H92NO8P
Average Mass866.2411
Monoisotopic Mass865.656055437
IUPAC Name(2-{[(2R)-3-(docos-13-enoyloxy)-2-(icosa-8,11,14-trienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-3-(docos-13-enoyloxy)-2-(icosa-8,11,14-trienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCC=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/h15,17,20-23,29,31,48H,6-14,16,18-19,24-28,30,32-47H2,1-5H3/t48-/m1/s1
InChI KeyJPJFWRWQZROHJW-QSCHNALKSA-N