Showing metabocard for PC(22:1(13Z)/18:4(6Z,9Z,12Z,15Z)) (MMDBc0034079)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 05:15:13 UTC
Update Date2024-04-30 20:20:48 UTC
Metabolite IDMMDBc0034079
Metabolite Identification
Common NamePC(22:1(13Z)/18:4(6Z,9Z,12Z,15Z))
DescriptionPC(22:1(13Z)/18:4(6Z,9Z,12Z,15Z)) 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(22:1(13Z)/18:4(6Z,9Z,12Z,15Z)), in particular, consists of one chain of erucic acid at the C-1 position and one chain of stearidonic acid at the C-2 position. The erucic acid moiety is derived from seed oils and avocados, while the stearidonic acid moiety is derived from seed 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:0x00007fdb079491b8>


  Mrv0541 02251201482D          

 58 57  0  0  1  0            999 V2000
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M  CHG  2  30  -1  35   1
M  END
Download

3D MOL for #<Metabolite:0x00007fdb079491b8>

Download
3D SDF for #<Metabolite:0x00007fdb079491b8>

  Mrv0541 02251201482D          

 58 57  0  0  1  0            999 V2000
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M  CHG  2  30  -1  35   1
M  END
> <DATABASE_ID>
MMDBc0034079

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-22,26,31,33,46H,6-8,10,12-14,16,18-19,23-25,27-30,32,34-45H2,1-5H3/t46-/m1/s1

> <INCHI_KEY>
UCKDHIBTSOLZAW-YACUFSJGSA-N

> <FORMULA>
C48H86NO8P

> <MOLECULAR_WEIGHT>
836.1721

> <EXACT_MASS>
835.609105245

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
102.61735658456098

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(docos-13-enoyloxy)-2-(octadeca-6,9,12,15-tetraenoyloxy)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>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160237391373

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <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-(docos-13-enoyloxy)-2-(octadeca-6,9,12,15-tetraenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb079491b8>
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PDB for #<Metabolite:0x00007fdb079491b8>
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     -17.543   4.144   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -18.948   4.775   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -20.197   3.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -21.602   4.505   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -21.758   6.037   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -20.509   6.938   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -20.665   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -19.417   9.371   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -19.573  10.904   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -18.324  11.805   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  C   UNK     0      -5.212  14.689   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.963  15.590   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.119  17.122   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.558  14.959   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.309  15.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.095  15.229   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.251  13.697   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.997  12.796   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0      -0.841  11.264   0.000  0.00  0.00           P+0
HETATM   30  O   UNK     0       0.691  11.420   0.000  0.00  0.00           O-1
HETATM   31  O   UNK     0      -2.373  11.108   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.685   9.732   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.934   8.831   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.778   7.299   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      -3.027   6.397   0.000  0.00  0.00           N+1
HETATM   36  C   UNK     0      -3.928   7.646   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.125   5.149   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.275   5.496   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.344  16.131   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.749  15.500   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.905  13.968   0.000  0.00  0.00           O+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                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   26   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   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:0x00007fdb079491b8>
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SMILES for #<Metabolite:0x00007fdb079491b8>
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC=CCC=CCC=CCC=CCC
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INCHI for #<Metabolite:0x00007fdb079491b8>
InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-22,26,31,33,46H,6-8,10,12-14,16,18-19,23-25,27-30,32,34-45H2,1-5H3/t46-/m1/s1
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SynonymsNot Available
Molecular FormulaC48H86NO8P
Average Mass836.1721
Monoisotopic Mass835.609105245
IUPAC Name(2-{[(2R)-3-(docos-13-enoyloxy)-2-(octadeca-6,9,12,15-tetraenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-3-(docos-13-enoyloxy)-2-(octadeca-6,9,12,15-tetraenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC=CCC=CCC=CCC=CCC
InChI Identifier
InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-22,26,31,33,46H,6-8,10,12-14,16,18-19,23-25,27-30,32,34-45H2,1-5H3/t46-/m1/s1
InChI KeyUCKDHIBTSOLZAW-YACUFSJGSA-N