Showing metabocard for PC(20:1(11Z)/22:1(13Z)) (MMDBc0033982)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 05:11:21 UTC
Update Date2024-04-30 20:19:32 UTC
Metabolite IDMMDBc0033982
Metabolite Identification
Common NamePC(20:1(11Z)/22:1(13Z))
DescriptionPC(20:1(11Z)/22:1(13Z)) 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)/22:1(13Z)), in particular, consists of one chain of eicosenoic acid at the C-1 position and one chain of erucic acid at the C-2 position. The eicosenoic acid moiety is derived from vegetable oils and cod oils, while the erucic acid moiety is derived from seed oils and avocados. 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:0x00007fecf0ced288>


  Mrv1652303302020002D          

 60 59  0  0  1  0            999 V2000
    6.9908    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7053    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1342    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8487    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5632    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2776    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9921    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4211    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 57 60  1  0  0  0  0
M  CHG  2  52  -1  57   1
M  END
Download

3D MOL for #<Metabolite:0x00007fecf0ced288>

Download
3D SDF for #<Metabolite:0x00007fecf0ced288>

  Mrv1652303302020002D          

 60 59  0  0  1  0            999 V2000
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   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.1407    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
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 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 51 54  1  0  0  0  0
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 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  0  0  0  0
M  CHG  2  52  -1  57   1
M  END
> <DATABASE_ID>
MMDBc0033982

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H96NO8P/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/h20-23,48H,6-19,24-47H2,1-5H3/t48-/m1/s1

> <INCHI_KEY>
MUFCWCXVLIXBJC-QSCHNALKSA-N

> <FORMULA>
C50H96NO8P

> <MOLECULAR_WEIGHT>
870.2729

> <EXACT_MASS>
869.687355565

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
156

> <JCHEM_AVERAGE_POLARIZABILITY>
109.95245908162477

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(docos-13-enoyloxy)-3-(icos-11-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.60

> <JCHEM_LOGP>
11.835639715861586

> <ALOGPS_LOGS>
-7.64

> <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>
264.10830000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(docos-13-enoyloxy)-3-(icos-11-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

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3D-SDF for #<Metabolite:0x00007fecf0ced288>
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PDB for #<Metabolite:0x00007fecf0ced288>
HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
HETATM    1  C   UNK     0      13.049  16.774   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.383  16.004   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.717  16.774   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.051  16.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.384  16.774   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.718  16.004   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.052  16.774   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.385  16.004   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.719  16.774   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.053  16.004   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.386  16.774   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.054  16.774   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.387  16.004   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.721  16.774   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.055  16.004   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.388  16.774   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.722  16.004   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.056  16.774   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.389  16.004   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      39.723  16.774   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      41.057  16.004   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      41.057  14.464   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      42.391  16.774   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      43.724  16.004   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      45.058  16.774   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      46.392  16.004   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      47.725  16.774   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      47.725  18.314   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      49.059  16.004   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      50.393  16.774   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      51.726  16.004   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      53.060  16.774   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      54.394  16.004   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      55.727  16.774   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      57.061  16.004   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      58.395  16.774   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      59.728  16.004   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      61.062  16.774   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      62.396  16.004   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      63.729  16.774   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      63.729  18.314   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      65.063  19.084   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      65.063  20.624   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      66.397  21.394   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      66.397  22.934   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      67.730  23.704   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      67.730  25.244   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      43.724  14.464   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      45.058  13.694   0.000  0.00  0.00           O+0
HETATM   51  P   UNK     0      45.058  12.154   0.000  0.00  0.00           P+0
HETATM   52  O   UNK     0      46.598  12.154   0.000  0.00  0.00           O-1
HETATM   53  O   UNK     0      43.518  12.154   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      45.058  10.614   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      43.724   9.844   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      43.724   8.304   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      42.391   7.534   0.000  0.00  0.00           N+1
HETATM   58  C   UNK     0      41.621   8.868   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      43.161   6.201   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      41.057   6.764   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   49                                                  
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                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  118    0
END

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3D PDB for #<Metabolite:0x00007fecf0ced288>
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SMILES for #<Metabolite:0x00007fecf0ced288>
CCCCCCCCC=CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC=CCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
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INCHI for #<Metabolite:0x00007fecf0ced288>
InChI=1S/C50H96NO8P/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/h20-23,48H,6-19,24-47H2,1-5H3/t48-/m1/s1
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SynonymsNot Available
Molecular FormulaC50H96NO8P
Average Mass870.2729
Monoisotopic Mass869.687355565
IUPAC Name(2-{[(2R)-2-(docos-13-enoyloxy)-3-(icos-11-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-2-(docos-13-enoyloxy)-3-(icos-11-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
CCCCCCCCC=CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC=CCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
InChI Identifier
InChI=1S/C50H96NO8P/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/h20-23,48H,6-19,24-47H2,1-5H3/t48-/m1/s1
InChI KeyMUFCWCXVLIXBJC-QSCHNALKSA-N