Showing metabocard for PC(20:0/18:3(6Z,9Z,12Z)) (MMDBc0033955)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 05:10:04 UTC
Update Date2024-04-30 20:18:58 UTC
Metabolite IDMMDBc0033955
Metabolite Identification
Common NamePC(20:0/18:3(6Z,9Z,12Z))
DescriptionPC(20:0/18:3(6Z,9Z,12Z)) 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(20:0/18:3(6Z,9Z,12Z)), in particular, consists of one chain of arachidic acid at the C-1 position and one chain of g-linolenic acid at the C-2 position. The arachidic acid moiety is derived from peanut oil, while the g-linolenic 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:0x00007fecec027408>


  Mrv0541 02251200202D          

 57 56  0  0  1  0            999 V2000
   -9.1811   10.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8475   10.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3289   11.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5140   11.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9954   11.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1804   11.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6618   12.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468   12.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282   12.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133   12.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   13.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0068   16.3633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4889   17.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
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 24 57  1  6  0  0  0
M  CHG  2  28  -1  33   1
M  END
Download

3D MOL for #<Metabolite:0x00007fecec027408>

Download
3D SDF for #<Metabolite:0x00007fecec027408>

  Mrv0541 02251200202D          

 57 56  0  0  1  0            999 V2000
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   17.7866   19.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0  0  0  0
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 33 35  1  0  0  0  0
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 37 38  1  0  0  0  0
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 44 45  2  0  0  0  0
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 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 24 57  1  6  0  0  0
M  CHG  2  28  -1  33   1
M  END
> <DATABASE_ID>
MMDBc0033955

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h15,17,21,24,29,31,44H,6-14,16,18-20,22-23,25-28,30,32-43H2,1-5H3/t44-/m1/s1

> <INCHI_KEY>
DLZPSAPMHALIOA-USYZEHPZSA-N

> <FORMULA>
C46H86NO8P

> <MOLECULAR_WEIGHT>
812.1507

> <EXACT_MASS>
811.609105245

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
100.11424934341255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(icosanoyloxy)-2-(octadeca-6,9,12-trienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.08

> <JCHEM_LOGP>
9.695443399194918

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160237391373

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
246.8209

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(icosanoyloxy)-2-(octadeca-6,9,12-trienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecec027408>
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PDB for #<Metabolite:0x00007fecec027408>
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     -17.138  18.808   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.170  20.005   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.649  19.766   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.681  20.963   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.159  20.724   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.191  21.921   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.670  21.682   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.702  22.880   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.181  22.640   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.213  23.838   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.691  23.598   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.723  24.796   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.202  24.556   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.234  25.754   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.287  25.515   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.255  26.712   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.776  26.473   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.745  27.670   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.266  27.431   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.234  28.629   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.681  30.066   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.755  28.389   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.723  29.587   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.245  29.347   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.798  27.910   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.830  26.712   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0      10.383  25.275   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0      11.820  25.828   0.000  0.00  0.00           O-1
HETATM   29  O   UNK     0       8.946  24.722   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.936  23.838   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.968  22.640   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.521  21.203   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       9.553  20.005   0.000  0.00  0.00           N+1
HETATM   34  C   UNK     0       8.355  20.973   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.751  19.037   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.585  18.808   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.213  30.545   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      12.734  30.305   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.287  28.868   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      13.702  31.503   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.223  31.263   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.191  32.461   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.713  32.221   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.681  33.419   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.202  33.180   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.170  34.377   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.691  34.138   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      23.244  32.701   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      24.766  32.461   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      25.734  33.659   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      27.255  33.419   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      28.223  34.617   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      29.744  34.377   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      30.712  35.575   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      32.234  35.335   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      33.202  36.533   0.000  0.00  0.00           C+0
HETATM   57  H   UNK     0      11.766  29.107   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   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   37   57                                             
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                                                            
CONECT   57   24                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  112    0
END

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3D PDB for #<Metabolite:0x00007fecec027408>
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SMILES for #<Metabolite:0x00007fecec027408>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC=CCC=CCC=CCCCCC
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INCHI for #<Metabolite:0x00007fecec027408>
InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h15,17,21,24,29,31,44H,6-14,16,18-20,22-23,25-28,30,32-43H2,1-5H3/t44-/m1/s1
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SynonymsNot Available
Molecular FormulaC46H86NO8P
Average Mass812.1507
Monoisotopic Mass811.609105245
IUPAC Name(2-{[(2R)-3-(icosanoyloxy)-2-(octadeca-6,9,12-trienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-3-(icosanoyloxy)-2-(octadeca-6,9,12-trienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC=CCC=CCC=CCCCCC
InChI Identifier
InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h15,17,21,24,29,31,44H,6-14,16,18-20,22-23,25-28,30,32-43H2,1-5H3/t44-/m1/s1
InChI KeyDLZPSAPMHALIOA-USYZEHPZSA-N