Showing metabocard for PC(20:4(8Z,11Z,14Z,17Z)/16:1(9Z)) (MMDBc0034050)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 05:14:05 UTC
Update Date2024-04-30 20:20:22 UTC
Metabolite IDMMDBc0034050
Metabolite Identification
Common NamePC(20:4(8Z,11Z,14Z,17Z)/16:1(9Z))
DescriptionPC(20:4(8Z,11Z,14Z,17Z)/16:1(9Z)) 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(20:4(8Z,11Z,14Z,17Z)/16:1(9Z)), in particular, consists of one chain of eicsoatetraenoic acid at the C-1 position and one chain of palmitoleic acid at the C-2 position. The eicsoatetraenoic acid moiety is derived from fish oils, while the palmitoleic acid moiety is derived from animal fats and vegetable 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:0x00007fdb703ba440>


  Mrv0541 02251201432D          

 54 53  0  0  1  0            999 V2000
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  -11.9747   10.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1230    9.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3659    8.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2713    7.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  46  -1  51   1
M  END
Download

3D MOL for #<Metabolite:0x00007fdb703ba440>

Download
3D SDF for #<Metabolite:0x00007fdb703ba440>

  Mrv0541 02251201432D          

 54 53  0  0  1  0            999 V2000
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  -11.9747   10.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 51 54  1  0  0  0  0
M  CHG  2  46  -1  51   1
M  END
> <DATABASE_ID>
MMDBc0034050

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,23,25,42H,6-7,9,11-13,15,18,22,24,26-41H2,1-5H3/t42-/m1/s1

> <INCHI_KEY>
YZVMADINWPHQBY-HUESYALOSA-N

> <FORMULA>
C44H78NO8P

> <MOLECULAR_WEIGHT>
780.0658

> <EXACT_MASS>
779.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
93.56818690955556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(hexadec-9-enoyloxy)-3-(icosa-8,11,14,17-tetraenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.54

> <JCHEM_LOGP>
8.082462755861588

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7441593091936305

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
239.85209999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(hexadec-9-enoyloxy)-3-(icosa-8,11,14,17-tetraenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb703ba440>
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PDB for #<Metabolite:0x00007fdb703ba440>
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     -22.529  20.570   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -22.353  19.040   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -20.940  18.428   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -20.763  16.899   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -19.350  16.287   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -19.173  14.757   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -17.760  14.145   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.583  12.615   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.170  12.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.934  12.921   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.520  12.309   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.284  13.227   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.871  12.615   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.634  13.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.221  12.921   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.984  13.839   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -7.161  15.369   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.571  13.227   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.334  14.145   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.921  13.533   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.685  14.451   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.271  13.839   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.095  12.309   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.965  14.757   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.378  14.145   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.615  15.063   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.028  14.451   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.205  12.921   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.968  12.003   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.145  10.473   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.908   9.555   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.085   8.026   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.498   7.414   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.675   5.884   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.088   5.272   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.324   6.190   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.738   5.578   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.974   6.496   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.798   8.026   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.034   8.943   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.857  10.473   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.094  11.391   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.511  15.675   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.275  16.593   0.000  0.00  0.00           O+0
HETATM   45  P   UNK     0      -3.451  18.123   0.000  0.00  0.00           P+0
HETATM   46  O   UNK     0      -1.921  18.299   0.000  0.00  0.00           O-1
HETATM   47  O   UNK     0      -3.628  19.652   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -4.981  17.946   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -5.899  19.182   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.429  19.006   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      -8.347  20.242   0.000  0.00  0.00           N+1
HETATM   52  C   UNK     0      -7.110  21.160   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -9.583  19.324   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -9.265  21.479   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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   43                                                  
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                                                       
CONECT   27   26   28                                                       
CONECT   28   27   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                                                            
CONECT   43   19   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  106    0
END

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3D PDB for #<Metabolite:0x00007fdb703ba440>
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SMILES for #<Metabolite:0x00007fdb703ba440>
CCCCCCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP([O-])(=O)OCC[N+](C)(C)C
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INCHI for #<Metabolite:0x00007fdb703ba440>
InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,23,25,42H,6-7,9,11-13,15,18,22,24,26-41H2,1-5H3/t42-/m1/s1
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SynonymsNot Available
Molecular FormulaC44H78NO8P
Average Mass780.0658
Monoisotopic Mass779.546504989
IUPAC Name(2-{[(2R)-2-(hexadec-9-enoyloxy)-3-(icosa-8,11,14,17-tetraenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-2-(hexadec-9-enoyloxy)-3-(icosa-8,11,14,17-tetraenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
CCCCCCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP([O-])(=O)OCC[N+](C)(C)C
InChI Identifier
InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,23,25,42H,6-7,9,11-13,15,18,22,24,26-41H2,1-5H3/t42-/m1/s1
InChI KeyYZVMADINWPHQBY-HUESYALOSA-N