Showing metabocard for PC(20:1(11Z)/20:4(8Z,11Z,14Z,17Z)) (MMDBc0033980)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 05:11:16 UTC
Update Date2024-04-30 20:19:31 UTC
Metabolite IDMMDBc0033980
Metabolite Identification
Common NamePC(20:1(11Z)/20:4(8Z,11Z,14Z,17Z))
DescriptionPC(20:1(11Z)/20:4(8Z,11Z,14Z,17Z)) 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(20:1(11Z)/20:4(8Z,11Z,14Z,17Z)), in particular, consists of one chain of eicosenoic acid at the C-1 position and one chain of eicsoatetraenoic acid at the C-2 position. The eicosenoic acid moiety is derived from vegetable oils and cod oils, while the eicsoatetraenoic acid moiety is derived from fish 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:0x00007f46e53178a0>


  Mrv0541 02251201302D          

 58 57  0  0  1  0            999 V2000
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  -12.4087   10.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.5725    9.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4888    8.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7362    8.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6526    7.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  28  -1  33   1
M  END
Download

3D MOL for #<Metabolite:0x00007f46e53178a0>

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3D SDF for #<Metabolite:0x00007f46e53178a0>

  Mrv0541 02251201302D          

 58 57  0  0  1  0            999 V2000
  -14.4156    9.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  CHG  2  28  -1  33   1
M  END
> <DATABASE_ID>
MMDBc0033980

> <DATABASE_NAME>
MIME

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

> <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/h9,11,15,17,20-23,27,29,46H,6-8,10,12-14,16,18-19,24-26,28,30-45H2,1-5H3/t46-/m1/s1

> <INCHI_KEY>
SFSJJONFWFZOGW-YACUFSJGSA-N

> <FORMULA>
C48H86NO8P

> <MOLECULAR_WEIGHT>
836.1721

> <EXACT_MASS>
835.609105245

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
102.78626815122254

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.27

> <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>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309192892

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
258.2561

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f46e53178a0>
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PDB for #<Metabolite:0x00007f46e53178a0>
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     -26.909  17.122   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -25.660  18.023   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -25.817  19.555   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -24.568  20.456   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -23.163  19.825   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -23.007  18.294   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -21.602  17.663   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -21.446  16.131   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -20.041  15.500   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -19.885  13.968   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -18.480  13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -17.231  14.238   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -15.826  13.607   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.578  14.508   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.173  13.878   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -11.924  14.779   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.519  14.148   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.270  15.049   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.866  14.418   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.617  15.320   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.773  16.852   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.212  14.689   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.963  15.590   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.558  14.959   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.402  13.427   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.997  12.796   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0      -0.841  11.264   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0       0.691  11.420   0.000  0.00  0.00           O-1
HETATM   29  O   UNK     0      -2.373  11.108   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.685   9.732   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.934   8.831   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.778   7.299   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -3.027   6.397   0.000  0.00  0.00           N+1
HETATM   34  C   UNK     0      -3.928   7.646   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.125   5.149   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.275   5.496   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.309  15.860   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.095  15.229   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.251  13.697   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.344  16.131   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.749  15.500   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.998  16.401   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.403  15.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.559  14.238   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.310  13.337   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.466  11.805   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.217  10.904   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.373   9.371   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.778   8.741   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.934   7.209   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.339   6.578   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.588   7.479   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.993   6.848   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.241   7.749   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.085   9.281   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.334  10.182   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.178  11.715   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.427  12.616   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                                                       
CONECT   24   23   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   24   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   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   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:0x00007f46e53178a0>
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SMILES for #<Metabolite:0x00007f46e53178a0>
CCCCCCCCC=CCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC
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INCHI for #<Metabolite:0x00007f46e53178a0>
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/h9,11,15,17,20-23,27,29,46H,6-8,10,12-14,16,18-19,24-26,28,30-45H2,1-5H3/t46-/m1/s1
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SynonymsNot Available
Molecular FormulaC48H86NO8P
Average Mass836.1721
Monoisotopic Mass835.609105245
IUPAC Name(2-{[(2R)-3-(icos-11-enoyloxy)-2-(icosa-8,11,14,17-tetraenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-3-(icos-11-enoyloxy)-2-(icosa-8,11,14,17-tetraenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
CCCCCCCCC=CCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC
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/h9,11,15,17,20-23,27,29,46H,6-8,10,12-14,16,18-19,24-26,28,30-45H2,1-5H3/t46-/m1/s1
InChI KeySFSJJONFWFZOGW-YACUFSJGSA-N