Showing metabocard for PC(20:2(11Z,14Z)/20:3(5Z,8Z,11Z)) (MMDBc0033997)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 05:11:58 UTC
Update Date2024-04-30 20:19:43 UTC
Metabolite IDMMDBc0033997
Metabolite Identification
Common NamePC(20:2(11Z,14Z)/20:3(5Z,8Z,11Z))
DescriptionPC(20:2(11Z,14Z)/20:3(5Z,8Z,11Z)) 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)/20:3(5Z,8Z,11Z)), in particular, consists of one chain of eicosadienoic acid at the C-1 position and one chain of mead acid at the C-2 position. The eicosadienoic acid moiety is derived from fish oils and liver, while the mead 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:0x00007fdb70e1abb0>


  Mrv0541 02251201342D          

 58 57  0  0  1  0            999 V2000
   -2.2204    5.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580    5.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009    5.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385    4.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186    5.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810    4.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    5.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006    4.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576    4.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201    4.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771    4.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    5.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8235    6.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2430    6.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7883    6.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3308    8.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1825   10.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9435    2.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  50  -1  55   1
M  END
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3D MOL for #<Metabolite:0x00007fdb70e1abb0>

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3D SDF for #<Metabolite:0x00007fdb70e1abb0>

  Mrv0541 02251201342D          

 58 57  0  0  1  0            999 V2000
   -2.2204    5.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580    5.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009    5.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4576    4.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8771    4.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    5.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288    5.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2430    6.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4196    6.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0820    6.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9874    5.4468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8391    6.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4069    5.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 35 36  1  0  0  0  0
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 37 38  2  0  0  0  0
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 40 39  1  4  0  0  0
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 41 42  1  0  0  0  0
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 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
M  CHG  2  50  -1  55   1
M  END
> <DATABASE_ID>
MMDBc0033997

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,27,29,33,35,46H,6-13,15,17-19,24-26,28,30-32,34,36-45H2,1-5H3/t46-/m1/s1

> <INCHI_KEY>
XTVSTQRZIOBKQE-YACUFSJGSA-N

> <FORMULA>
C48H86NO8P

> <MOLECULAR_WEIGHT>
836.1721

> <EXACT_MASS>
835.609105245

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
102.57138140234997

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(icosa-11,14-dienoyloxy)-2-(icosa-5,8,11-trienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.30

> <JCHEM_LOGP>
9.860737415861585

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064466984

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744217246680168

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
258.2561

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(icosa-11,14-dienoyloxy)-2-(icosa-5,8,11-trienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb70e1abb0>
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PDB for #<Metabolite:0x00007fdb70e1abb0>
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      -4.145  10.473   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.908   9.555   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.495  10.167   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.259   9.249   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.155   9.861   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.391   8.943   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.804   9.555   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.041   8.637   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.454   9.249   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.691   8.331   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.104   8.943   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.281  10.473   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.694  11.085   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.871  12.615   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.284  13.227   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.520  12.309   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.934  12.921   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.170  12.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.583  12.615   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.820  11.697   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      18.643  10.167   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      20.233  12.309   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      21.469  11.391   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.883  12.003   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      24.119  11.085   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      25.532  11.697   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      25.709  13.227   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      26.769  10.779   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.182  11.391   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.419  10.473   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.832  11.085   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.009  12.615   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.422  13.227   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      33.658  12.309   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      35.071  12.921   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      36.308  12.003   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      37.721  12.615   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      38.958  11.697   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      40.371  12.309   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      40.548  13.839   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      41.961  14.451   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      42.138  15.981   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      43.551  16.593   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      43.727  18.123   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      45.141  18.734   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      45.317  20.264   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.293   9.861   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      22.529   8.943   0.000  0.00  0.00           O+0
HETATM   49  P   UNK     0      22.353   7.414   0.000  0.00  0.00           P+0
HETATM   50  O   UNK     0      23.883   7.237   0.000  0.00  0.00           O-1
HETATM   51  O   UNK     0      20.823   7.590   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      22.176   5.884   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      20.763   5.272   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.586   3.742   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      19.173   3.130   0.000  0.00  0.00           N+1
HETATM   56  C   UNK     0      18.561   4.543   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      19.785   1.717   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      17.760   2.518   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   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   47                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   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                                                            
CONECT   47   23   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57   58                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   55                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  114    0
END

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3D PDB for #<Metabolite:0x00007fdb70e1abb0>
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SMILES for #<Metabolite:0x00007fdb70e1abb0>
CCCCCCCCC=CCC=CCC=CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
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INCHI for #<Metabolite:0x00007fdb70e1abb0>
InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,27,29,33,35,46H,6-13,15,17-19,24-26,28,30-32,34,36-45H2,1-5H3/t46-/m1/s1
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SynonymsNot Available
Molecular FormulaC48H86NO8P
Average Mass836.1721
Monoisotopic Mass835.609105245
IUPAC Name(2-{[(2R)-3-(icosa-11,14-dienoyloxy)-2-(icosa-5,8,11-trienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-3-(icosa-11,14-dienoyloxy)-2-(icosa-5,8,11-trienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
CCCCCCCCC=CCC=CCC=CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
InChI Identifier
InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,27,29,33,35,46H,6-13,15,17-19,24-26,28,30-32,34,36-45H2,1-5H3/t46-/m1/s1
InChI KeyXTVSTQRZIOBKQE-YACUFSJGSA-N