Showing metabocard for PC(20:2(11Z,14Z)/22:2(13Z,16Z)) (MMDBc0034000)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 05:12:06 UTC
Update Date2024-04-30 20:19:44 UTC
Metabolite IDMMDBc0034000
Metabolite Identification
Common NamePC(20:2(11Z,14Z)/22:2(13Z,16Z))
DescriptionPC(20:2(11Z,14Z)/22:2(13Z,16Z)) 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(20:2(11Z,14Z)/22:2(13Z,16Z)), in particular, consists of one chain of eicosadienoic acid at the C-1 position and one chain of docosadienoic acid at the C-2 position. The eicosadienoic acid moiety is derived from fish oils and liver, while the docosadienoic acid moiety is derived from animal fats. 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:0x00007fdb71867cf8>


  Mrv0541 02251200472D          

 61 60  0  0  1  0            999 V2000
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    9.0900    6.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9310    9.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  52  -1  57   1
M  END
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3D MOL for #<Metabolite:0x00007fdb71867cf8>

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3D SDF for #<Metabolite:0x00007fdb71867cf8>

  Mrv0541 02251200472D          

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M  CHG  2  52  -1  57   1
M  END
> <DATABASE_ID>
MMDBc0034000

> <DATABASE_NAME>
MIME

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

> <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/h14-17,20-23,48H,6-13,18-19,24-47H2,1-5H3/t48-/m1/s1

> <INCHI_KEY>
VHZGGUTXBMEKQA-QSCHNALKSA-N

> <FORMULA>
C50H92NO8P

> <MOLECULAR_WEIGHT>
866.2411

> <EXACT_MASS>
865.656055437

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
106.99111088332941

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.52

> <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>
111.19000000000001

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb71867cf8>
Download
PDB for #<Metabolite:0x00007fdb71867cf8>
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  O   UNK     0      44.029  15.936   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      45.417  16.603   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      45.532  18.139   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      46.689  15.735   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      48.076  16.403   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      49.349  15.535   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      50.736  16.203   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      50.852  17.738   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      52.240  18.406   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      53.512  17.538   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      54.899  18.206   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      56.172  17.338   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      57.559  18.005   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      58.831  17.137   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      60.219  17.805   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      60.335  19.341   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      61.722  20.009   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      61.838  21.544   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      63.226  22.212   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      63.341  23.748   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      64.729  24.415   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      64.845  25.951   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      41.253  14.600   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      39.866  13.933   0.000  0.00  0.00           O+0
HETATM   51  P   UNK     0      39.750  12.397   0.000  0.00  0.00           P+0
HETATM   52  O   UNK     0      41.286  12.281   0.000  0.00  0.00           O-1
HETATM   53  O   UNK     0      38.214  12.513   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      39.634  10.861   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      38.247  10.194   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      38.131   8.658   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      36.743   7.990   0.000  0.00  0.00           N+1
HETATM   58  C   UNK     0      36.076   9.378   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      37.411   6.603   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      35.355   7.323   0.000  0.00  0.00           C+0
HETATM   61  H   UNK     0      41.485  17.672   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:0x00007fdb71867cf8>
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SMILES for #<Metabolite:0x00007fdb71867cf8>
[H][C@@](COC(=O)CCCCCCCCCC=CCC=CCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC
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INCHI for #<Metabolite:0x00007fdb71867cf8>
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/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)-2-(docosa-13,16-dienoyloxy)-3-(icosa-11,14-dienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-2-(docosa-13,16-dienoyloxy)-3-(icosa-11,14-dienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCC=CCC=CCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC
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/h14-17,20-23,48H,6-13,18-19,24-47H2,1-5H3/t48-/m1/s1
InChI KeyVHZGGUTXBMEKQA-QSCHNALKSA-N