Showing metabocard for PC(16:0/18:3(9Z,12Z,15Z)) (MMDBc0033768)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 05:02:20 UTC
Update Date2024-04-30 20:16:54 UTC
Metabolite IDMMDBc0033768
Metabolite Identification
Common NamePC(16:0/18:3(9Z,12Z,15Z))
DescriptionPC(16:0/18:3(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(16:0/18:3(9Z,12Z,15Z)), in particular, consists of one chain of palmitic acid at the C-1 position and one chain of a-linolenic acid at the C-2 position. The palmitic acid moiety is derived from fish oils, milk fats, vegetable oils and animal fats, while the a-linolenic acid moiety is derived from seed oils, especially canola and soybean oil. 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:0x00005645c9a8b370>


  Mrv1652303302019562D          

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M  CHG  2  43   1  47  -1
M  END
Download

3D MOL for #<Metabolite:0x00005645c9a8b370>

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3D SDF for #<Metabolite:0x00005645c9a8b370>

  Mrv1652303302019562D          

 53 52  0  0  1  0            999 V2000
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 52 50  1  0  0  0  0
 40 53  1  6  0  0  0
M  CHG  2  43   1  47  -1
M  END
> <DATABASE_ID>
MMDBc0033768

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,40H,6-7,9,11-13,15,17-19,22-39H2,1-5H3/t40-/m1/s1

> <INCHI_KEY>
JMAYDGBZRHQJAT-RRHRGVEJSA-N

> <FORMULA>
C42H78NO8P

> <MOLECULAR_WEIGHT>
756.0444

> <EXACT_MASS>
755.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
92.90903320119936

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(hexadecanoyloxy)-2-(octadeca-9,12,15-trienoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
7.91716873919492

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169722

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
228.4169

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(hexadecanoyloxy)-2-(octadeca-9,12,15-trienoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00005645c9a8b370>
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PDB for #<Metabolite:0x00005645c9a8b370>
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      21.888 -12.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -22.124 -12.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.503 -20.061   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.170 -18.521   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.606 -20.624   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.888 -10.463   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -20.790 -12.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.554  -9.693   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -19.456 -12.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.554  -8.153   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -18.123 -12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.220  -7.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.789 -12.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.887  -8.153   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -15.455 -12.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.553  -7.383   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.122 -12.773   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.219  -8.153   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.788 -12.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.219  -9.693   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.886 -10.463   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.454 -12.773   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.886 -12.003   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.121 -12.003   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.552 -12.773   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.787 -12.773   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.218 -12.003   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.453 -12.003   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.885 -12.773   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.119 -12.773   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.551 -12.003   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.786 -12.003   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.217 -12.773   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.452 -12.773   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.884 -12.003   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.066 -17.957   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.526 -17.957   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.549 -12.003   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.883 -14.313   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.883 -12.773   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.118 -12.003   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.550 -12.773   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       7.836 -19.291   0.000  0.00  0.00           N+1
HETATM   44  O   UNK     0      -2.118 -10.463   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.550 -14.313   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.676 -16.623   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       3.216 -18.163   0.000  0.00  0.00           O-1
HETATM   48  O   UNK     0      -0.785 -12.773   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       4.756 -16.623   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       3.216 -15.083   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       3.216 -12.003   0.000  0.00  0.00           O+0
HETATM   52  P   UNK     0       3.216 -16.623   0.000  0.00  0.00           P+0
HETATM   53  H   UNK     0       0.549 -13.543   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   43                                                            
CONECT    4   43                                                            
CONECT    5   43                                                            
CONECT    6    1    8                                                       
CONECT    7    2    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   22                                                       
CONECT   20   18   21                                                       
CONECT   21   20   23                                                       
CONECT   22   19   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   35                                                       
CONECT   34   32   41                                                       
CONECT   35   33   42                                                       
CONECT   36   37   43                                                       
CONECT   37   36   49                                                       
CONECT   38   40   48                                                       
CONECT   39   40   50                                                       
CONECT   40   38   39   51   53                                             
CONECT   41   34   44   48                                                  
CONECT   42   35   45   51                                                  
CONECT   43    3    4    5   36                                             
CONECT   44   41                                                            
CONECT   45   42                                                            
CONECT   46   52                                                            
CONECT   47   52                                                            
CONECT   48   38   41                                                       
CONECT   49   37   52                                                       
CONECT   50   39   52                                                       
CONECT   51   40   42                                                       
CONECT   52   46   47   49   50                                             
CONECT   53   40                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  104    0
END

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3D PDB for #<Metabolite:0x00005645c9a8b370>
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SMILES for #<Metabolite:0x00005645c9a8b370>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC
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INCHI for #<Metabolite:0x00005645c9a8b370>
InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,40H,6-7,9,11-13,15,17-19,22-39H2,1-5H3/t40-/m1/s1
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SynonymsNot Available
Molecular FormulaC42H78NO8P
Average Mass756.0444
Monoisotopic Mass755.546504989
IUPAC Name(2-{[(2R)-3-(hexadecanoyloxy)-2-(octadeca-9,12,15-trienoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-3-(hexadecanoyloxy)-2-(octadeca-9,12,15-trienoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC
InChI Identifier
InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,40H,6-7,9,11-13,15,17-19,22-39H2,1-5H3/t40-/m1/s1
InChI KeyJMAYDGBZRHQJAT-RRHRGVEJSA-N