Showing metabocard for PC(P-18:1(11Z)/22:2(13Z,16Z)) (MMDBc0034163)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 05:18:46 UTC
Update Date2024-04-30 20:22:09 UTC
Metabolite IDMMDBc0034163
Metabolite Identification
Common NamePC(P-18:1(11Z)/22:2(13Z,16Z))
DescriptionPC(P-18:1(11Z)/22:2(13Z,16Z)) 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(P-18:1(11Z)/22:2(13Z,16Z)), in particular, consists of one chain of plasmalogen 18:1n7 at the C-1 position and one chain of docosadienoic acid at the C-2 position. The plasmalogen 18:1n7 moiety is derived from animal fats, liver and kidney, while the docosadienoic 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. Plasmalogens are glycerol ether phospholipids. They are of two types, alkyl ether (-O-CH2-) and alkenyl ether (-O-CH=CH-). Dihydroxyacetone phosphate (DHAP) serves as the glycerol precursor for the synthesis of plasmalogens. Three major classes of plasmalogens have been identified: choline, ethanolamine and serine derivatives. Ethanolamine plasmalogen is prevalent in myelin. Choline plasmalogen is abundant in cardiac tissue. Usually, the highest proportion of the plasmalogen form is in the ethanolamine class with rather less in choline, and commonly little or none in other phospholipids such as phosphatidylinositol. In choline plasmalogens of most tissues, a higher proportion is often of the O-alkyl rather than the O-alkenyl form, but the reverse tends to be true in heart lipids. In animal tissues, the alkyl and alkenyl moieties in both non-polar and phospholipids tend to be rather simple in composition with 16:0, 18:0 and 18:1 (double bond in position 9) predominating. Ether analogues of triacylglycerols, i.e. 1-alkyldiacyl-sn-glycerols, are present at trace levels only if at all in most animal tissues, but they can be major components of some marine lipids.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb0d567cd8>


  Mrv0541 02251204542D          

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M  CHG  2  25  -1  30   1
M  END
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3D MOL for #<Metabolite:0x00007fdb0d567cd8>

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3D SDF for #<Metabolite:0x00007fdb0d567cd8>

  Mrv0541 02251204542D          

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M  CHG  2  25  -1  30   1
M  END
> <DATABASE_ID>
MMDBc0034163

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCC=CCCCCCCCCC=COCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C48H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,40,43,47H,6-13,15,18,21,23-39,41-42,44-46H2,1-5H3

> <INCHI_KEY>
GCJYMGXKZROELS-UHFFFAOYSA-N

> <FORMULA>
C48H90NO7P

> <MOLECULAR_WEIGHT>
824.2045

> <EXACT_MASS>
823.645490751

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
105.59825106146033

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[2-(docosa-13,16-dienoyloxy)-3-(octadeca-1,11-dien-1-yloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
10.97735537019492

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075587598

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
256.36139999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[2-(docosa-13,16-dienoyloxy)-3-(octadeca-1,11-dien-1-yloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb0d567cd8>
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PDB for #<Metabolite:0x00007fdb0d567cd8>
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      -4.221 -25.765   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.686 -25.638   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.028 -24.246   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.493 -24.119   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.164 -22.727   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.699 -22.600   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.357 -21.208   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.892 -21.081   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.549 -19.689   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.084 -19.562   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.742 -18.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.277 -18.043   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.935 -16.651   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.469 -16.524   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.127 -15.132   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.662 -15.005   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.320 -13.613   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.855 -13.486   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      15.512 -12.094   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      17.047 -11.967   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.705 -10.574   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.828  -9.309   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      17.485  -7.916   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      16.608  -6.650   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      15.343  -7.527   0.000  0.00  0.00           O-1
HETATM   26  O   UNK     0      17.874  -5.773   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      15.732  -5.384   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      16.389  -3.992   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.512  -2.726   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      16.170  -1.334   0.000  0.00  0.00           N+1
HETATM   31  C   UNK     0      17.563  -1.991   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.777  -0.676   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.828   0.059   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      19.240 -10.448   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      19.897  -9.056   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      19.020  -7.790   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      21.432  -8.929   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.090  -7.536   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.625  -7.410   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.283  -6.017   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.817  -5.891   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.475  -4.498   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      28.010  -4.372   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      28.668  -2.979   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      30.202  -2.853   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      30.860  -1.460   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      32.395  -1.334   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      33.053   0.059   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      34.587   0.185   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      35.245   1.578   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      34.368   2.844   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      35.026   4.236   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      34.149   5.502   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      34.807   6.895   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      33.930   8.160   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      34.587   9.553   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      33.711  10.819   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   34                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   21   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   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   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                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  112    0
END

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3D PDB for #<Metabolite:0x00007fdb0d567cd8>
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SMILES for #<Metabolite:0x00007fdb0d567cd8>
CCCCCCC=CCCCCCCCCC=COCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC
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INCHI for #<Metabolite:0x00007fdb0d567cd8>
InChI=1S/C48H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,40,43,47H,6-13,15,18,21,23-39,41-42,44-46H2,1-5H3
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SynonymsNot Available
Molecular FormulaC48H90NO7P
Average Mass824.2045
Monoisotopic Mass823.645490751
IUPAC Name(2-{[2-(docosa-13,16-dienoyloxy)-3-(octadeca-1,11-dien-1-yloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
Traditional Name(2-{[2-(docosa-13,16-dienoyloxy)-3-(octadeca-1,11-dien-1-yloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
CCCCCCC=CCCCCCCCCC=COCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC
InChI Identifier
InChI=1S/C48H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,40,43,47H,6-13,15,18,21,23-39,41-42,44-46H2,1-5H3
InChI KeyGCJYMGXKZROELS-UHFFFAOYSA-N