Hmdb loader

Showing metabocard for PC(P-16:0/PGJ2) (HMDB0289457)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (71)transporters (1) Show 72 proteinsXML
enzymes (71)transporters (1) Show 72 proteins
Record Information
Version5.0
StatusPredicted
Creation Date2021-09-14 15:32:37 UTC
Update Date2022-11-30 20:06:43 UTC
HMDB IDHMDB0289457
Secondary Accession NumbersNone
Metabolite Identification
Common NamePC(P-16:0/PGJ2)
DescriptionPC(P-16:0/PGJ2) is an oxidized phosphatidylcholine (PC or GPCho). Oxidized phosphatidylcholines are glycerophospholipids in which a phosphorylcholine moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphatidylcholines belong to a group of biomolecules that have a role as signaling molecules. The biosynthesis of oxidized lipids is mediated by several enzymatic families, including cyclooxygenases (COX), lipoxygenases (LOX) and cytochrome P450s (CYP). Non-enzymatically oxidized lipids are produced by uncontrolled oxidation through free radicals and are considered harmful to human health (PMID: 33329396 ). As is the case with diacylglycerols, glycerophosphocholines can have many different combinations of fatty acids of varying lengths, saturation and degrees of oxidation attached at the C-1 and C-2 positions. PC(P-16:0/PGJ2), in particular, consists of one chain of one 1Z-hexadecenyl at the C-1 position and one chain of Prostaglandin J2 at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Similarly to what occurs with phospholipids, the fatty acid distribution at the C-1 and C-2 positions of glycerol within oxidized phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Oxidized PCs can be synthesized via three different routes. In one route, the oxidized PC is synthetized de novo following the same mechanisms as for PCs but incorporating oxidized acyl chains (PMID: 33329396 ). An alternative is the transacylation of one of the non-oxidated acyl chains with an oxidated acylCoA (PMID: 33329396 ). The third pathway results from the oxidation of the acyl chain while still attached to the PC backbone, mainely through the action of LOX (PMID: 33329396 ).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0289457 (PC(P-16:0/PGJ2))


  Mrv1652309142117332D          

 55 55  0  0  1  0            999 V2000
   -8.8256   -7.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0557   -7.5299    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   -7.2858   -7.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6441   -7.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8742   -7.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2326   -7.9745    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140   -7.3328    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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 13 32  1  1  0  0  0
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 54 55  1  0  0  0  0
M  CHG  2   2   1   9  -1
M  END
Download

3D MOL for HMDB0289457 (PC(P-16:0/PGJ2))

HMDB0289457
     RDKit          3D
PC(P-16:0/PGJ2)
133133  0  0  0  0  0  0  0  0999 V2000
    3.0414    4.7858   -1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114    3.3029   -1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    2.7510   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    3.0125    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    2.5069    1.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833    2.7677    3.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2489    2.1123    3.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1947    0.5950    3.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780    0.0077    4.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7257    0.1853    3.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9366   -0.4447    2.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246   -0.1082    1.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4707   -2.2550   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8609   -3.1736   -0.6583 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7202   -3.5020    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0874   -4.6611   -0.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -4.9918    1.0479 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4254   -4.3497    0.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0861    2.6518   -5.2831 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.3868    2.6164    0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876    4.1326    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    3.0789    1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025    1.4528    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1570    2.5852    3.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4927    2.4584    4.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7303    0.1306    2.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0399    1.2849    3.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4237   -0.4082   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497   -2.6538    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3286   -2.4649    0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
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 55133  1  0
M  CHG  2  24  -1  28   1
M  END
Download

3D SDF for HMDB0289457 (PC(P-16:0/PGJ2))


  Mrv1652309142117332D          

 55 55  0  0  1  0            999 V2000
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  CHG  2   2   1   9  -1
M  END
> <DATABASE_ID>
HMDB0289457

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCC=COC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C[C@H]1C=CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H78NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-22-26-35-51-37-41(38-53-55(49,50)52-36-34-45(3,4)5)54-44(48)29-25-21-20-24-27-39-30-33-43(47)42(39)32-31-40(46)28-23-9-7-2/h20,24,26,30-33,35,39-42,46H,6-19,21-23,25,27-29,34,36-38H2,1-5H3/b24-20-,32-31+,35-26?/t39-,40-,41+,42+/m0/s1

> <INCHI_KEY>
VULONKYRQSTTFE-BWILTFJISA-N

> <FORMULA>
C44H78NO9P

> <MOLECULAR_WEIGHT>
796.08

> <EXACT_MASS>
795.541420094

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
94.95385981147558

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(hexadec-1-en-1-yloxy)-2-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
6.625939206194923

> <ALOGPS_LOGS>
-7.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.99830459309966

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8552107321247973

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5970933415549244

> <JCHEM_POLAR_SURFACE_AREA>
131.42

> <JCHEM_REFRACTIVITY>
238.2099000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(hexadec-1-en-1-yloxy)-2-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0289457 (PC(P-16:0/PGJ2))

HMDB0289457
     RDKit          3D
PC(P-16:0/PGJ2)
133133  0  0  0  0  0  0  0  0999 V2000
    3.0414    4.7858   -1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114    3.3029   -1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    2.7510   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    3.0125    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    2.5069    1.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833    2.7677    3.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2489    2.1123    3.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1947    0.5950    3.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780    0.0077    4.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  24  -1  28   1
M  END
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PDB for HMDB0289457 (PC(P-16:0/PGJ2))

HEADER    PROTEIN                                 14-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-SEP-21         0                                  
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HETATM   52  C   UNK     0     -18.786 -26.486   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -20.077 -27.326   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -21.450 -26.628   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -22.740 -27.468   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   32                                                  
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                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   13   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   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   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   41   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  110    0
END
Download

3D PDB for HMDB0289457 (PC(P-16:0/PGJ2))

COMPND    HMDB0289457
HETATM    1  C1  UNL     1       3.041   4.786  -1.296  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.911   3.303  -1.565  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.879   2.751  -0.590  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.386   3.012   0.800  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.457   2.507   1.885  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.983   2.768   3.246  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.249   2.112   3.647  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.195   0.595   3.697  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.478   0.008   4.168  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.726   0.185   3.432  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.937  -0.445   2.125  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.025  -0.108   1.023  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.441  -0.787  -0.299  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.471  -2.255  -0.087  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.828  -3.004  -1.312  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.028  -3.942  -1.757  1.00  0.00           C  
HETATM   17  O1  UNL     1       3.893  -4.392  -1.313  1.00  0.00           O  
HETATM   18  C17 UNL     1       2.815  -4.312  -0.542  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.861  -3.174  -0.658  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.720  -3.502   0.337  1.00  0.00           C  
HETATM   21  O2  UNL     1       0.087  -4.661  -0.032  1.00  0.00           O  
HETATM   22  P1  UNL     1      -1.150  -4.992   1.048  1.00  0.00           P  
HETATM   23  O3  UNL     1      -2.425  -4.350   0.526  1.00  0.00           O  
HETATM   24  O4  UNL     1      -1.390  -6.676   1.193  1.00  0.00           O1-
HETATM   25  O5  UNL     1      -0.849  -4.432   2.612  1.00  0.00           O  
HETATM   26  C20 UNL     1      -1.912  -3.671   3.094  1.00  0.00           C  
HETATM   27  C21 UNL     1      -1.638  -3.201   4.488  1.00  0.00           C  
HETATM   28  N1  UNL     1      -2.720  -2.403   5.029  1.00  0.00           N1+
HETATM   29  C22 UNL     1      -2.521  -2.302   6.462  1.00  0.00           C  
HETATM   30  C23 UNL     1      -2.730  -1.069   4.481  1.00  0.00           C  
HETATM   31  C24 UNL     1      -4.015  -3.020   4.802  1.00  0.00           C  
HETATM   32  O6  UNL     1       1.297  -3.009  -1.948  1.00  0.00           O  
HETATM   33  C25 UNL     1       1.337  -1.771  -2.528  1.00  0.00           C  
HETATM   34  O7  UNL     1       1.880  -0.834  -1.882  1.00  0.00           O  
HETATM   35  C26 UNL     1       0.787  -1.452  -3.862  1.00  0.00           C  
HETATM   36  C27 UNL     1       0.967   0.038  -4.175  1.00  0.00           C  
HETATM   37  C28 UNL     1       0.394   0.338  -5.561  1.00  0.00           C  
HETATM   38  C29 UNL     1       0.531   1.733  -5.932  1.00  0.00           C  
HETATM   39  C30 UNL     1      -0.469   2.518  -6.217  1.00  0.00           C  
HETATM   40  C31 UNL     1      -1.861   2.087  -6.198  1.00  0.00           C  
HETATM   41  C32 UNL     1      -2.637   2.945  -5.199  1.00  0.00           C  
HETATM   42  C33 UNL     1      -2.515   4.357  -5.702  1.00  0.00           C  
HETATM   43  C34 UNL     1      -3.704   4.931  -5.750  1.00  0.00           C  
HETATM   44  C35 UNL     1      -4.725   4.007  -5.302  1.00  0.00           C  
HETATM   45  O8  UNL     1      -5.916   4.292  -4.990  1.00  0.00           O  
HETATM   46  C36 UNL     1      -4.086   2.652  -5.283  1.00  0.00           C  
HETATM   47  C37 UNL     1      -4.666   1.925  -4.156  1.00  0.00           C  
HETATM   48  C38 UNL     1      -4.069   1.495  -3.079  1.00  0.00           C  
HETATM   49  C39 UNL     1      -4.834   0.751  -1.998  1.00  0.00           C  
HETATM   50  O9  UNL     1      -4.889  -0.598  -2.264  1.00  0.00           O  
HETATM   51  C40 UNL     1      -4.127   0.979  -0.698  1.00  0.00           C  
HETATM   52  C41 UNL     1      -4.058   2.448  -0.332  1.00  0.00           C  
HETATM   53  C42 UNL     1      -3.337   2.586   0.984  1.00  0.00           C  
HETATM   54  C43 UNL     1      -3.237   4.041   1.400  1.00  0.00           C  
HETATM   55  C44 UNL     1      -2.507   4.138   2.724  1.00  0.00           C  
HETATM   56  H1  UNL     1       3.757   4.982  -0.447  1.00  0.00           H  
HETATM   57  H2  UNL     1       3.432   5.312  -2.217  1.00  0.00           H  
HETATM   58  H3  UNL     1       2.076   5.234  -1.050  1.00  0.00           H  
HETATM   59  H4  UNL     1       3.890   2.787  -1.370  1.00  0.00           H  
HETATM   60  H5  UNL     1       2.657   3.133  -2.612  1.00  0.00           H  
HETATM   61  H6  UNL     1       1.844   1.662  -0.766  1.00  0.00           H  
HETATM   62  H7  UNL     1       0.884   3.194  -0.771  1.00  0.00           H  
HETATM   63  H8  UNL     1       3.387   2.616   0.933  1.00  0.00           H  
HETATM   64  H9  UNL     1       2.488   4.133   0.892  1.00  0.00           H  
HETATM   65  H10 UNL     1       0.507   3.079   1.784  1.00  0.00           H  
HETATM   66  H11 UNL     1       1.203   1.453   1.682  1.00  0.00           H  
HETATM   67  H12 UNL     1       1.157   2.585   3.975  1.00  0.00           H  
HETATM   68  H13 UNL     1       2.159   3.878   3.319  1.00  0.00           H  
HETATM   69  H14 UNL     1       3.493   2.458   4.676  1.00  0.00           H  
HETATM   70  H15 UNL     1       4.078   2.475   3.002  1.00  0.00           H  
HETATM   71  H16 UNL     1       2.730   0.131   2.850  1.00  0.00           H  
HETATM   72  H17 UNL     1       2.458   0.376   4.569  1.00  0.00           H  
HETATM   73  H18 UNL     1       4.313  -1.115   4.387  1.00  0.00           H  
HETATM   74  H19 UNL     1       4.583   0.387   5.256  1.00  0.00           H  
HETATM   75  H20 UNL     1       6.040   1.285   3.427  1.00  0.00           H  
HETATM   76  H21 UNL     1       6.551  -0.247   4.115  1.00  0.00           H  
HETATM   77  H22 UNL     1       5.972  -1.568   2.326  1.00  0.00           H  
HETATM   78  H23 UNL     1       6.999  -0.271   1.735  1.00  0.00           H  
HETATM   79  H24 UNL     1       3.981  -0.468   1.155  1.00  0.00           H  
HETATM   80  H25 UNL     1       4.998   0.986   0.886  1.00  0.00           H  
HETATM   81  H26 UNL     1       4.651  -0.536  -1.040  1.00  0.00           H  
HETATM   82  H27 UNL     1       6.424  -0.408  -0.589  1.00  0.00           H  
HETATM   83  H28 UNL     1       4.550  -2.654   0.327  1.00  0.00           H  
HETATM   84  H29 UNL     1       6.329  -2.465   0.626  1.00  0.00           H  
HETATM   85  H30 UNL     1       6.766  -2.714  -1.777  1.00  0.00           H  
HETATM   86  H31 UNL     1       5.433  -4.422  -2.699  1.00  0.00           H  
HETATM   87  H32 UNL     1       2.173  -5.250  -0.733  1.00  0.00           H  
HETATM   88  H33 UNL     1       3.013  -4.453   0.581  1.00  0.00           H  
HETATM   89  H34 UNL     1       2.301  -2.255  -0.271  1.00  0.00           H  
HETATM   90  H35 UNL     1       1.226  -3.665   1.309  1.00  0.00           H  
HETATM   91  H36 UNL     1       0.051  -2.629   0.456  1.00  0.00           H  
HETATM   92  H37 UNL     1      -2.854  -4.243   3.060  1.00  0.00           H  
HETATM   93  H38 UNL     1      -2.074  -2.793   2.413  1.00  0.00           H  
HETATM   94  H39 UNL     1      -1.521  -4.108   5.147  1.00  0.00           H  
HETATM   95  H40 UNL     1      -0.717  -2.603   4.505  1.00  0.00           H  
HETATM   96  H41 UNL     1      -2.163  -3.278   6.873  1.00  0.00           H  
HETATM   97  H42 UNL     1      -3.478  -2.081   7.013  1.00  0.00           H  
HETATM   98  H43 UNL     1      -1.789  -1.499   6.729  1.00  0.00           H  
HETATM   99  H44 UNL     1      -1.671  -0.712   4.428  1.00  0.00           H  
HETATM  100  H45 UNL     1      -3.216  -1.064   3.475  1.00  0.00           H  
HETATM  101  H46 UNL     1      -3.255  -0.405   5.188  1.00  0.00           H  
HETATM  102  H47 UNL     1      -4.045  -4.040   5.199  1.00  0.00           H  
HETATM  103  H48 UNL     1      -4.302  -2.974   3.720  1.00  0.00           H  
HETATM  104  H49 UNL     1      -4.762  -2.412   5.352  1.00  0.00           H  
HETATM  105  H50 UNL     1       1.308  -2.049  -4.625  1.00  0.00           H  
HETATM  106  H51 UNL     1      -0.325  -1.629  -3.893  1.00  0.00           H  
HETATM  107  H52 UNL     1       0.454   0.665  -3.439  1.00  0.00           H  
HETATM  108  H53 UNL     1       2.057   0.232  -4.134  1.00  0.00           H  
HETATM  109  H54 UNL     1       1.074  -0.245  -6.265  1.00  0.00           H  
HETATM  110  H55 UNL     1      -0.571  -0.140  -5.651  1.00  0.00           H  
HETATM  111  H56 UNL     1       1.551   2.140  -5.969  1.00  0.00           H  
HETATM  112  H57 UNL     1      -0.241   3.549  -6.487  1.00  0.00           H  
HETATM  113  H58 UNL     1      -2.069   1.029  -6.077  1.00  0.00           H  
HETATM  114  H59 UNL     1      -2.347   2.353  -7.196  1.00  0.00           H  
HETATM  115  H60 UNL     1      -2.142   2.823  -4.242  1.00  0.00           H  
HETATM  116  H61 UNL     1      -1.626   4.893  -5.997  1.00  0.00           H  
HETATM  117  H62 UNL     1      -3.944   5.952  -6.074  1.00  0.00           H  
HETATM  118  H63 UNL     1      -4.357   2.157  -6.265  1.00  0.00           H  
HETATM  119  H64 UNL     1      -5.749   1.709  -4.220  1.00  0.00           H  
HETATM  120  H65 UNL     1      -3.019   1.665  -2.944  1.00  0.00           H  
HETATM  121  H66 UNL     1      -5.860   1.206  -1.886  1.00  0.00           H  
HETATM  122  H67 UNL     1      -5.839  -0.880  -2.335  1.00  0.00           H  
HETATM  123  H68 UNL     1      -4.543   0.370   0.128  1.00  0.00           H  
HETATM  124  H69 UNL     1      -3.057   0.647  -0.840  1.00  0.00           H  
HETATM  125  H70 UNL     1      -5.102   2.820  -0.266  1.00  0.00           H  
HETATM  126  H71 UNL     1      -3.511   3.010  -1.108  1.00  0.00           H  
HETATM  127  H72 UNL     1      -3.850   2.009   1.778  1.00  0.00           H  
HETATM  128  H73 UNL     1      -2.311   2.183   0.874  1.00  0.00           H  
HETATM  129  H74 UNL     1      -4.238   4.482   1.499  1.00  0.00           H  
HETATM  130  H75 UNL     1      -2.653   4.605   0.640  1.00  0.00           H  
HETATM  131  H76 UNL     1      -3.197   4.380   3.561  1.00  0.00           H  
HETATM  132  H77 UNL     1      -2.026   3.173   2.919  1.00  0.00           H  
HETATM  133  H78 UNL     1      -1.744   4.945   2.701  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   59   60
CONECT    3    4   61   62
CONECT    4    5   63   64
CONECT    5    6   65   66
CONECT    6    7   67   68
CONECT    7    8   69   70
CONECT    8    9   71   72
CONECT    9   10   73   74
CONECT   10   11   75   76
CONECT   11   12   77   78
CONECT   12   13   79   80
CONECT   13   14   81   82
CONECT   14   15   83   84
CONECT   15   16   16   85
CONECT   16   17   86
CONECT   17   18
CONECT   18   19   87   88
CONECT   19   20   32   89
CONECT   20   21   90   91
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   25   26
CONECT   26   27   92   93
CONECT   27   28   94   95
CONECT   28   29   30   31
CONECT   29   96   97   98
CONECT   30   99  100  101
CONECT   31  102  103  104
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36  105  106
CONECT   36   37  107  108
CONECT   37   38  109  110
CONECT   38   39   39  111
CONECT   39   40  112
CONECT   40   41  113  114
CONECT   41   42   46  115
CONECT   42   43   43  116
CONECT   43   44  117
CONECT   44   45   45   46
CONECT   46   47  118
CONECT   47   48   48  119
CONECT   48   49  120
CONECT   49   50   51  121
CONECT   50  122
CONECT   51   52  123  124
CONECT   52   53  125  126
CONECT   53   54  127  128
CONECT   54   55  129  130
CONECT   55  131  132  133
END
Download

SMILES for HMDB0289457 (PC(P-16:0/PGJ2))

CCCCCCCCCCCCCCC=COC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C[C@H]1C=CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC
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INCHI for HMDB0289457 (PC(P-16:0/PGJ2))

InChI=1S/C44H78NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-22-26-35-51-37-41(38-53-55(49,50)52-36-34-45(3,4)5)54-44(48)29-25-21-20-24-27-39-30-33-43(47)42(39)32-31-40(46)28-23-9-7-2/h20,24,26,30-33,35,39-42,46H,6-19,21-23,25,27-29,34,36-38H2,1-5H3/b24-20-,32-31+,35-26?/t39-,40-,41+,42+/m0/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC44H78NO9P
Average Molecular Weight796.08
Monoisotopic Molecular Weight795.541420094
IUPAC Name(2-{[(2R)-3-(hexadec-1-en-1-yloxy)-2-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-3-(hexadec-1-en-1-yloxy)-2-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCC=COC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C[C@H]1C=CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC
InChI Identifier
InChI=1S/C44H78NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-22-26-35-51-37-41(38-53-55(49,50)52-36-34-45(3,4)5)54-44(48)29-25-21-20-24-27-39-30-33-43(47)42(39)32-31-40(46)28-23-9-7-2/h20,24,26,30-33,35,39-42,46H,6-19,21-23,25,27-29,34,36-38H2,1-5H3/b24-20-,32-31+,35-26?/t39-,40-,41+,42+/m0/s1
InChI KeyVULONKYRQSTTFE-BWILTFJISA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effect
Health effect
Disposition
Biological location
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.59ALOGPS
logP6.63ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area131.42 ŲChemAxon
Rotatable Bond Count37ChemAxon
Refractivity238.21 m³·mol⁻¹ChemAxon
Polarizability94.95 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+290.29132859911
AllCCS[M+H-H2O]+290.26432859911
AllCCS[M+Na]+290.27732859911
AllCCS[M+NH4]+290.28532859911
AllCCS[M-H]-280.432859911
AllCCS[M+Na-2H]-284.97532859911
AllCCS[M+HCOO]-290.01332859911
DeepCCS[M+H]+262.55730932474
DeepCCS[M-H]-260.90430932474
DeepCCS[M-2H]-294.93730932474
DeepCCS[M+Na]+268.71430932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-16:0/PGJ2) 10V, Negative-QTOFsplash10-001i-0000000090-f84fb9a2fa5f1e3574312021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-16:0/PGJ2) 20V, Negative-QTOFsplash10-001i-0000000090-f84fb9a2fa5f1e3574312021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-16:0/PGJ2) 40V, Negative-QTOFsplash10-001i-0004920710-5206268d216cdb14028a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-16:0/PGJ2) 10V, Positive-QTOFsplash10-0002-0000000900-5f50d332011f4e8f2e4a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-16:0/PGJ2) 20V, Positive-QTOFsplash10-001j-0900000500-97882e7611f2bc04249a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-16:0/PGJ2) 40V, Positive-QTOFsplash10-001t-0500200900-c9c75f2dd5214860b3642021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Hajeyah AA, Griffiths WJ, Wang Y, Finch AJ, O'Donnell VB: The Biosynthesis of Enzymatically Oxidized Lipids. Front Endocrinol (Lausanne). 2020 Nov 19;11:591819. doi: 10.3389/fendo.2020.591819. eCollection 2020. [PubMed:33329396 ]

Only showing the first 10 proteins. There are 72 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Calcium-dependent phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. This isozyme hydrolyzes more efficiently L-alpha-1-palmitoyl-2-oleoyl phosphatidylcholine than L-alpha-1-palmitoyl-2-arachidonyl phosphatidylcholine, L-alpha-1-palmitoyl-2-arachidonyl phosphatidylethanolamine, or L-alpha-1-stearoyl-2-arachidonyl phosphatidylinositol. May be involved in the production of lung surfactant, the remodeling or regulation of cardiac muscle.
Gene Name:
PLA2G5
Uniprot ID:
P39877
Molecular weight:
15674.065
Enzyme Details
2. Group IIF secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Hydrolyzes phosphatidylglycerol versus phosphatidylcholine with a 15-fold preference.
Gene Name:
PLA2G2F
Uniprot ID:
Q9BZM2
Molecular weight:
23256.29
Enzyme Details
3. Cytosolic phospholipase A2
General function:
Involved in metabolic process
Specific function:
Selectively hydrolyzes arachidonyl phospholipids in the sn-2 position releasing arachidonic acid. Together with its lysophospholipid activity, it is implicated in the initiation of the inflammatory response.
Gene Name:
PLA2G4A
Uniprot ID:
P47712
Molecular weight:
85210.19
Enzyme Details
4. Phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:
PLA2G1B
Uniprot ID:
P04054
Molecular weight:
16359.535
Enzyme Details
5. Group 10 secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a powerful potency for releasing arachidonic acid from cell membrane phospholipids. Prefers phosphatidylethanolamine and phosphatidylcholine liposomes to those of phosphatidylserine.
Gene Name:
PLA2G10
Uniprot ID:
O15496
Molecular weight:
18153.04
Enzyme Details
6. Group IIE secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids.
Gene Name:
PLA2G2E
Uniprot ID:
Q9NZK7
Molecular weight:
15988.525
Enzyme Details
7. Group XIIA secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Does not exhibit detectable activity toward sn-2-arachidonoyl- or linoleoyl-phosphatidylcholine or -phosphatidylethanolamine.
Gene Name:
PLA2G12A
Uniprot ID:
Q9BZM1
Molecular weight:
21066.99
Enzyme Details
8. 85/88 kDa calcium-independent phospholipase A2
General function:
Involved in metabolic process
Specific function:
Catalyzes the release of fatty acids from phospholipids. It has been implicated in normal phospholipid remodeling, nitric oxide-induced or vasopressin-induced arachidonic acid release and in leukotriene and prostaglandin production. May participate in fas mediated apoptosis and in regulating transmembrane ion flux in glucose-stimulated B-cells. Has a role in cardiolipin (CL) deacylation. Required for both speed and directionality of monocyte MCP1/CCL2-induced chemotaxis through regulation of F-actin polymerization at the pseudopods. Isoform ankyrin-iPLA2-1 and isoform ankyrin-iPLA2-2, which lack the catalytic domain, are probably involved in the negative regulation of iPLA2 activity.
Gene Name:
PLA2G6
Uniprot ID:
O60733
Molecular weight:
84092.635
Enzyme Details
9. Phosphatidylcholine-sterol acyltransferase
General function:
Involved in phosphatidylcholine-sterol O-acyltransferase activity
Specific function:
Central enzyme in the extracellular metabolism of plasma lipoproteins. Synthesized mainly in the liver and secreted into plasma where it converts cholesterol and phosphatidylcholines (lecithins) to cholesteryl esters and lysophosphatidylcholines on the surface of high and low density lipoproteins (HDLs and LDLs). The cholesterol ester is then transported back to the liver. Has a preference for plasma 16:0-18:2 or 18:O-18:2 phosphatidylcholines. Also produced in the brain by primary astrocytes, and esterifies free cholesterol on nascent APOE-containing lipoproteins secreted from glia and influences cerebral spinal fluid (CSF) APOE- and APOA1 levels. Together with APOE and the cholesterol transporter ABCA1, plays a key role in the maturation of glial-derived, nascent lipoproteins. Required for remodeling high-density lipoprotein particles into their spherical forms.
Gene Name:
LCAT
Uniprot ID:
P04180
Molecular weight:
49577.545
Enzyme Details
10. Phospholipase A2, membrane associated
General function:
Involved in phospholipase A2 activity
Specific function:
Thought to participate in the regulation of the phospholipid metabolism in biomembranes including eicosanoid biosynthesis. Catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:
PLA2G2A
Uniprot ID:
P14555
Molecular weight:
16082.525

Transporters

Enzyme Details
1. Multidrug resistance protein 3
General function:
Involved in ATP binding
Specific function:
Mediates ATP-dependent export of organic anions and drugs from the cytoplasm. Hydrolyzes ATP with low efficiency. Human MDR3 is not capable of conferring drug resistance. Mediates the translocation of phosphatidylcholine across the canalicular membrane of the hepatocyte
Gene Name:
ABCB4
Uniprot ID:
P21439
Molecular weight:
141521.8

Only showing the first 10 proteins. There are 72 proteins in total.

Show all enzymes and transporters