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Showing metabocard for PG(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/i-24:0) (HMDB0272260)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-12 21:12:54 UTC
Update Date2022-11-30 19:58:50 UTC
HMDB IDHMDB0272260
Secondary Accession NumbersNone
Metabolite Identification
Common NamePG(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/i-24:0)
DescriptionPG(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/i-24:0) is an oxidized phosphatidylglycerol (PG). Oxidized phosphatidylglycerols are glycerophospholipids in which a phosphoglycerol moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphatidylglycerols 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, phosphatidylglycerols 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. PG(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/i-24:0), in particular, consists of one chain of one Resolvin D5 at the C-1 position and one chain of 22-methyltricosanoyl 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 PGs can be synthesized via three different routes. In one route, the oxidized PG is synthetized de novo following the same mechanisms as for PGs but incorporating oxidized acyl chains (PMID: 33329396 ). An alternative is the transacylation of one of the non-oxidized acyl chains with an oxidized acylCoA (PMID: 33329396 ). The third pathway results from the oxidation of the acyl chain while still attached to the PG backbone, mainly through the action of LOX (PMID: 33329396 ).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0272260 (PG(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/i-24:0))

PG(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/i-24:0)
  Mrv1652309122123132D          

 67 66  0  0  1  0            999 V2000
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M  END
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3D MOL for HMDB0272260 (PG(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/i-24:0))

HMDB0272260
     RDKit          3D
PG(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/i-24:0)
156155  0  0  0  0  0  0  0  0999 V2000
   -7.0883    4.8860   -1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8072    4.5995   -3.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3759    4.4517   -3.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6418    5.1393   -4.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1555    6.2530   -5.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0272260 (PG(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/i-24:0))

PG(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/i-24:0)
  Mrv1652309122123132D          

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 51 52  1  0  0  0  0
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 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
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 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0272260

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCC\C=C/[C@H](O)\C=C\C=C/C\C=C/C=C/[C@H](O)C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C52H91O12P/c1-4-5-28-36-47(54)37-30-24-20-18-21-25-31-38-48(55)39-32-27-34-40-51(57)61-44-50(45-63-65(59,60)62-43-49(56)42-53)64-52(58)41-33-26-22-17-15-13-11-9-7-6-8-10-12-14-16-19-23-29-35-46(2)3/h5,20-21,24-25,28,30-32,37-39,46-50,53-56H,4,6-19,22-23,26-27,29,33-36,40-45H2,1-3H3,(H,59,60)/b24-20-,25-21-,28-5-,37-30+,38-31+,39-32-/t47-,48-,49+,50-/m1/s1

> <INCHI_KEY>
XGOMKZHFBCXROE-GCRUCBLHSA-N

> <FORMULA>
C52H91O12P

> <MOLECULAR_WEIGHT>
939.262

> <EXACT_MASS>
938.624815368

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
156

> <JCHEM_AVERAGE_POLARIZABILITY>
111.9276248956091

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-{[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy}-2-[(22-methyltricosanoyl)oxy]propoxy][(2S)-2,3-dihydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
8.23

> <JCHEM_LOGP>
12.526218646666669

> <ALOGPS_LOGS>
-7.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8909785765329223

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4357370350666199

> <JCHEM_POLAR_SURFACE_AREA>
189.28

> <JCHEM_REFRACTIVITY>
269.24710000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.43e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy}-2-[(22-methyltricosanoyl)oxy]propoxy((2S)-2,3-dihydroxypropoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0272260 (PG(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/i-24:0))

HMDB0272260
     RDKit          3D
PG(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/i-24:0)
156155  0  0  0  0  0  0  0  0999 V2000
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   -1.6129    1.7898    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3903    2.2861    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965    4.1516    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1313    4.6082    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9216    5.7265    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703    4.3258   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    5.2539   -0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269    3.6989   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0455    3.8000    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
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  9 10  1  0
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 31 32  2  0
 31 33  1  0
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 65155  1  0
 65156  1  0
M  END
Download

PDB for HMDB0272260 (PG(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/i-24:0))

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PG(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/i-24:0
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  O   UNK     0      -7.097   0.673   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -1.790   0.671   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0      -0.457   1.441   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0      -1.227   2.775   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.313   0.107   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.877   2.211   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.211   1.441   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.545   2.211   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.878   1.441   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.138   2.284   0.000  0.00  0.00           O+0
HETATM   11  H   UNK     0       4.315   3.545   0.000  0.00  0.00           H+0
HETATM   12  O   UNK     0       2.775   3.545   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.781   1.440   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.447   0.670   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.113   1.440   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      -3.677  -0.663   0.000  0.00  0.00           H+0
HETATM   17  O   UNK     0      -5.217  -0.663   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -8.423   1.436   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.423   2.876   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -9.756   0.665   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.089   1.436   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.422   0.665   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.755   1.436   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.295   1.436   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -16.628   0.665   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -16.628  -0.775   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -17.961   1.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -19.294   0.665   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -20.627   1.436   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -22.167   1.436   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -23.500   0.665   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -24.833   1.436   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -26.373   1.436   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -27.706   0.665   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -29.039   1.436   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -30.372   0.665   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -30.372  -0.775   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -31.705   1.436   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -33.038   0.665   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -34.578   0.665   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -35.911   1.436   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -37.244   0.665   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.551  -1.433   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.551  -2.873   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.217  -1.433   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -11.883  -1.433   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -13.216  -0.662   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -14.549  -1.433   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -15.882  -0.662   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -17.215  -1.433   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -18.548  -0.662   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -19.881  -1.433   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -21.214  -0.662   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -22.547  -1.433   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -23.880  -0.662   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -25.213  -1.433   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -26.546  -0.662   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -27.879  -1.433   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -29.212  -0.662   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -30.545  -1.433   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -31.878  -0.662   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -33.211  -1.433   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -34.544  -0.662   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -35.877  -1.433   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -35.877   0.106   0.000  0.00  0.00           C+0
CONECT    1   18   13                                                       
CONECT    2   15    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   12   11    9                                             
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8                                                            
CONECT   12    8                                                            
CONECT   13    1   14                                                       
CONECT   14   13   16   17   15                                             
CONECT   15    2   14                                                       
CONECT   16   14                                                            
CONECT   17   14   43                                                       
CONECT   18    1   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   17   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   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   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  132    0
END
Download

3D PDB for HMDB0272260 (PG(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/i-24:0))

COMPND    HMDB0272260
HETATM    1  C1  UNL     1      -7.088   4.886  -1.619  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.807   4.599  -3.092  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.376   4.452  -3.392  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.642   5.139  -4.206  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.155   6.253  -5.015  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.992   5.977  -6.504  1.00  0.00           C  
HETATM    7  O1  UNL     1      -5.456   7.068  -7.200  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.596   5.689  -6.848  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.083   4.439  -6.727  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.701   4.182  -7.074  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.187   2.993  -6.957  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.957   1.828  -6.476  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.934   0.706  -7.456  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.474  -0.459  -7.059  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.983  -0.782  -5.755  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.526  -2.009  -5.436  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.039  -2.186  -4.011  1.00  0.00           C  
HETATM   18  O2  UNL     1      -1.146  -2.273  -3.212  1.00  0.00           O  
HETATM   19  C17 UNL     1       0.952  -3.245  -3.924  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.818  -3.390  -2.924  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.753  -2.390  -1.807  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.565  -3.068  -0.474  1.00  0.00           C  
HETATM   23  C21 UNL     1       1.448  -2.084   0.644  1.00  0.00           C  
HETATM   24  C22 UNL     1       2.592  -1.174   0.826  1.00  0.00           C  
HETATM   25  O3  UNL     1       3.596  -1.216   0.077  1.00  0.00           O  
HETATM   26  O4  UNL     1       2.619  -0.224   1.825  1.00  0.00           O  
HETATM   27  C23 UNL     1       3.585   0.696   2.131  1.00  0.00           C  
HETATM   28  C24 UNL     1       4.935   0.180   2.638  1.00  0.00           C  
HETATM   29  C25 UNL     1       5.800   1.473   2.743  1.00  0.00           C  
HETATM   30  O5  UNL     1       5.167   2.299   3.688  1.00  0.00           O  
HETATM   31  P1  UNL     1       5.868   3.820   3.805  1.00  0.00           P  
HETATM   32  O6  UNL     1       4.833   4.896   3.434  1.00  0.00           O  
HETATM   33  O7  UNL     1       7.090   3.952   2.637  1.00  0.00           O  
HETATM   34  O8  UNL     1       6.450   4.174   5.338  1.00  0.00           O  
HETATM   35  C26 UNL     1       5.364   4.247   6.220  1.00  0.00           C  
HETATM   36  C27 UNL     1       5.776   4.610   7.619  1.00  0.00           C  
HETATM   37  O9  UNL     1       6.659   3.690   8.140  1.00  0.00           O  
HETATM   38  C28 UNL     1       6.327   6.030   7.657  1.00  0.00           C  
HETATM   39  O10 UNL     1       6.608   6.405   8.962  1.00  0.00           O  
HETATM   40  O11 UNL     1       5.508  -0.706   1.707  1.00  0.00           O  
HETATM   41  C29 UNL     1       5.867  -2.022   2.086  1.00  0.00           C  
HETATM   42  O12 UNL     1       5.669  -2.301   3.273  1.00  0.00           O  
HETATM   43  C30 UNL     1       6.418  -2.940   1.083  1.00  0.00           C  
HETATM   44  C31 UNL     1       6.543  -4.366   1.527  1.00  0.00           C  
HETATM   45  C32 UNL     1       5.226  -4.919   2.002  1.00  0.00           C  
HETATM   46  C33 UNL     1       5.305  -6.378   2.304  1.00  0.00           C  
HETATM   47  C34 UNL     1       4.011  -6.917   2.889  1.00  0.00           C  
HETATM   48  C35 UNL     1       3.766  -6.337   4.237  1.00  0.00           C  
HETATM   49  C36 UNL     1       2.471  -6.776   4.845  1.00  0.00           C  
HETATM   50  C37 UNL     1       1.277  -6.249   4.034  1.00  0.00           C  
HETATM   51  C38 UNL     1      -0.020  -6.655   4.661  1.00  0.00           C  
HETATM   52  C39 UNL     1      -1.233  -6.105   3.911  1.00  0.00           C  
HETATM   53  C40 UNL     1      -1.189  -4.609   3.850  1.00  0.00           C  
HETATM   54  C41 UNL     1      -2.357  -3.962   3.173  1.00  0.00           C  
HETATM   55  C42 UNL     1      -2.574  -4.427   1.753  1.00  0.00           C  
HETATM   56  C43 UNL     1      -3.744  -3.712   1.103  1.00  0.00           C  
HETATM   57  C44 UNL     1      -3.461  -2.230   1.003  1.00  0.00           C  
HETATM   58  C45 UNL     1      -4.616  -1.483   0.355  1.00  0.00           C  
HETATM   59  C46 UNL     1      -4.293  -0.012   0.252  1.00  0.00           C  
HETATM   60  C47 UNL     1      -3.115   0.296  -0.602  1.00  0.00           C  
HETATM   61  C48 UNL     1      -2.777   1.768  -0.712  1.00  0.00           C  
HETATM   62  C49 UNL     1      -2.438   2.370   0.624  1.00  0.00           C  
HETATM   63  C50 UNL     1      -2.089   3.807   0.592  1.00  0.00           C  
HETATM   64  C51 UNL     1      -3.251   4.646   0.055  1.00  0.00           C  
HETATM   65  C52 UNL     1      -0.891   4.143  -0.256  1.00  0.00           C  
HETATM   66  H1  UNL     1      -6.168   5.122  -1.050  1.00  0.00           H  
HETATM   67  H2  UNL     1      -7.783   5.738  -1.481  1.00  0.00           H  
HETATM   68  H3  UNL     1      -7.544   4.023  -1.094  1.00  0.00           H  
HETATM   69  H4  UNL     1      -7.355   5.342  -3.659  1.00  0.00           H  
HETATM   70  H5  UNL     1      -7.290   3.592  -3.269  1.00  0.00           H  
HETATM   71  H6  UNL     1      -4.862   3.646  -2.829  1.00  0.00           H  
HETATM   72  H7  UNL     1      -3.559   4.900  -4.318  1.00  0.00           H  
HETATM   73  H8  UNL     1      -6.227   6.406  -4.855  1.00  0.00           H  
HETATM   74  H9  UNL     1      -4.669   7.218  -4.761  1.00  0.00           H  
HETATM   75  H10 UNL     1      -5.586   5.056  -6.753  1.00  0.00           H  
HETATM   76  H11 UNL     1      -5.986   6.797  -7.994  1.00  0.00           H  
HETATM   77  H12 UNL     1      -2.941   6.447  -7.207  1.00  0.00           H  
HETATM   78  H13 UNL     1      -3.800   3.729  -6.373  1.00  0.00           H  
HETATM   79  H14 UNL     1      -1.055   5.003  -7.452  1.00  0.00           H  
HETATM   80  H15 UNL     1      -0.133   2.806  -7.217  1.00  0.00           H  
HETATM   81  H16 UNL     1      -3.029   2.054  -6.282  1.00  0.00           H  
HETATM   82  H17 UNL     1      -1.442   1.503  -5.552  1.00  0.00           H  
HETATM   83  H18 UNL     1      -2.304   0.914  -8.462  1.00  0.00           H  
HETATM   84  H19 UNL     1      -1.468  -1.256  -7.819  1.00  0.00           H  
HETATM   85  H20 UNL     1      -0.938  -0.082  -4.938  1.00  0.00           H  
HETATM   86  H21 UNL     1      -0.515  -2.798  -6.152  1.00  0.00           H  
HETATM   87  H22 UNL     1       0.481  -1.197  -3.776  1.00  0.00           H  
HETATM   88  H23 UNL     1      -1.843  -1.674  -3.618  1.00  0.00           H  
HETATM   89  H24 UNL     1       0.985  -3.977  -4.729  1.00  0.00           H  
HETATM   90  H25 UNL     1       2.546  -4.170  -2.863  1.00  0.00           H  
HETATM   91  H26 UNL     1       0.804  -1.815  -1.959  1.00  0.00           H  
HETATM   92  H27 UNL     1       2.647  -1.789  -1.807  1.00  0.00           H  
HETATM   93  H28 UNL     1       0.612  -3.651  -0.504  1.00  0.00           H  
HETATM   94  H29 UNL     1       2.426  -3.763  -0.353  1.00  0.00           H  
HETATM   95  H30 UNL     1       0.487  -1.515   0.471  1.00  0.00           H  
HETATM   96  H31 UNL     1       1.263  -2.606   1.619  1.00  0.00           H  
HETATM   97  H32 UNL     1       3.217   1.499   2.833  1.00  0.00           H  
HETATM   98  H33 UNL     1       3.893   1.306   1.210  1.00  0.00           H  
HETATM   99  H34 UNL     1       4.789  -0.235   3.641  1.00  0.00           H  
HETATM  100  H35 UNL     1       6.801   1.217   3.134  1.00  0.00           H  
HETATM  101  H36 UNL     1       5.883   1.964   1.765  1.00  0.00           H  
HETATM  102  H37 UNL     1       7.816   4.491   2.987  1.00  0.00           H  
HETATM  103  H38 UNL     1       4.889   3.223   6.269  1.00  0.00           H  
HETATM  104  H39 UNL     1       4.584   4.948   5.860  1.00  0.00           H  
HETATM  105  H40 UNL     1       4.874   4.623   8.273  1.00  0.00           H  
HETATM  106  H41 UNL     1       6.245   2.788   8.054  1.00  0.00           H  
HETATM  107  H42 UNL     1       5.523   6.720   7.270  1.00  0.00           H  
HETATM  108  H43 UNL     1       7.237   6.111   7.044  1.00  0.00           H  
HETATM  109  H44 UNL     1       5.954   7.061   9.334  1.00  0.00           H  
HETATM  110  H45 UNL     1       5.787  -2.865   0.164  1.00  0.00           H  
HETATM  111  H46 UNL     1       7.447  -2.592   0.743  1.00  0.00           H  
HETATM  112  H47 UNL     1       7.318  -4.432   2.345  1.00  0.00           H  
HETATM  113  H48 UNL     1       6.952  -4.995   0.696  1.00  0.00           H  
HETATM  114  H49 UNL     1       4.988  -4.390   2.956  1.00  0.00           H  
HETATM  115  H50 UNL     1       4.459  -4.680   1.224  1.00  0.00           H  
HETATM  116  H51 UNL     1       5.485  -6.920   1.324  1.00  0.00           H  
HETATM  117  H52 UNL     1       6.186  -6.594   2.930  1.00  0.00           H  
HETATM  118  H53 UNL     1       3.193  -6.814   2.158  1.00  0.00           H  
HETATM  119  H54 UNL     1       4.185  -8.006   3.021  1.00  0.00           H  
HETATM  120  H55 UNL     1       4.585  -6.741   4.911  1.00  0.00           H  
HETATM  121  H56 UNL     1       3.885  -5.225   4.303  1.00  0.00           H  
HETATM  122  H57 UNL     1       2.403  -7.874   4.875  1.00  0.00           H  
HETATM  123  H58 UNL     1       2.371  -6.367   5.865  1.00  0.00           H  
HETATM  124  H59 UNL     1       1.376  -5.143   4.135  1.00  0.00           H  
HETATM  125  H60 UNL     1       1.349  -6.590   2.996  1.00  0.00           H  
HETATM  126  H61 UNL     1      -0.052  -7.782   4.612  1.00  0.00           H  
HETATM  127  H62 UNL     1      -0.056  -6.413   5.746  1.00  0.00           H  
HETATM  128  H63 UNL     1      -2.132  -6.440   4.474  1.00  0.00           H  
HETATM  129  H64 UNL     1      -1.209  -6.585   2.915  1.00  0.00           H  
HETATM  130  H65 UNL     1      -1.238  -4.260   4.931  1.00  0.00           H  
HETATM  131  H66 UNL     1      -0.221  -4.213   3.482  1.00  0.00           H  
HETATM  132  H67 UNL     1      -3.261  -4.062   3.804  1.00  0.00           H  
HETATM  133  H68 UNL     1      -2.128  -2.860   3.154  1.00  0.00           H  
HETATM  134  H69 UNL     1      -1.657  -4.201   1.167  1.00  0.00           H  
HETATM  135  H70 UNL     1      -2.785  -5.531   1.721  1.00  0.00           H  
HETATM  136  H71 UNL     1      -4.632  -3.890   1.754  1.00  0.00           H  
HETATM  137  H72 UNL     1      -3.966  -4.169   0.125  1.00  0.00           H  
HETATM  138  H73 UNL     1      -3.345  -1.804   2.014  1.00  0.00           H  
HETATM  139  H74 UNL     1      -2.568  -2.101   0.359  1.00  0.00           H  
HETATM  140  H75 UNL     1      -5.547  -1.644   0.918  1.00  0.00           H  
HETATM  141  H76 UNL     1      -4.781  -1.852  -0.691  1.00  0.00           H  
HETATM  142  H77 UNL     1      -5.219   0.481  -0.180  1.00  0.00           H  
HETATM  143  H78 UNL     1      -4.213   0.394   1.276  1.00  0.00           H  
HETATM  144  H79 UNL     1      -2.227  -0.257  -0.227  1.00  0.00           H  
HETATM  145  H80 UNL     1      -3.284  -0.073  -1.645  1.00  0.00           H  
HETATM  146  H81 UNL     1      -3.704   2.275  -1.089  1.00  0.00           H  
HETATM  147  H82 UNL     1      -2.026   1.889  -1.487  1.00  0.00           H  
HETATM  148  H83 UNL     1      -1.613   1.790   1.073  1.00  0.00           H  
HETATM  149  H84 UNL     1      -3.390   2.286   1.236  1.00  0.00           H  
HETATM  150  H85 UNL     1      -1.897   4.152   1.627  1.00  0.00           H  
HETATM  151  H86 UNL     1      -4.131   4.608   0.736  1.00  0.00           H  
HETATM  152  H87 UNL     1      -2.922   5.727   0.070  1.00  0.00           H  
HETATM  153  H88 UNL     1      -3.570   4.326  -0.943  1.00  0.00           H  
HETATM  154  H89 UNL     1      -0.818   5.254  -0.319  1.00  0.00           H  
HETATM  155  H90 UNL     1      -0.927   3.699  -1.260  1.00  0.00           H  
HETATM  156  H91 UNL     1       0.046   3.800   0.233  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3   69   70
CONECT    3    4    4   71
CONECT    4    5   72
CONECT    5    6   73   74
CONECT    6    7    8   75
CONECT    7   76
CONECT    8    9    9   77
CONECT    9   10   78
CONECT   10   11   11   79
CONECT   11   12   80
CONECT   12   13   81   82
CONECT   13   14   14   83
CONECT   14   15   84
CONECT   15   16   16   85
CONECT   16   17   86
CONECT   17   18   19   87
CONECT   18   88
CONECT   19   20   20   89
CONECT   20   21   90
CONECT   21   22   91   92
CONECT   22   23   93   94
CONECT   23   24   95   96
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28   97   98
CONECT   28   29   40   99
CONECT   29   30  100  101
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33  102
CONECT   34   35
CONECT   35   36  103  104
CONECT   36   37   38  105
CONECT   37  106
CONECT   38   39  107  108
CONECT   39  109
CONECT   40   41
CONECT   41   42   42   43
CONECT   43   44  110  111
CONECT   44   45  112  113
CONECT   45   46  114  115
CONECT   46   47  116  117
CONECT   47   48  118  119
CONECT   48   49  120  121
CONECT   49   50  122  123
CONECT   50   51  124  125
CONECT   51   52  126  127
CONECT   52   53  128  129
CONECT   53   54  130  131
CONECT   54   55  132  133
CONECT   55   56  134  135
CONECT   56   57  136  137
CONECT   57   58  138  139
CONECT   58   59  140  141
CONECT   59   60  142  143
CONECT   60   61  144  145
CONECT   61   62  146  147
CONECT   62   63  148  149
CONECT   63   64   65  150
CONECT   64  151  152  153
CONECT   65  154  155  156
END
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SMILES for HMDB0272260 (PG(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/i-24:0))

[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCC\C=C/[C@H](O)\C=C\C=C/C\C=C/C=C/[C@H](O)C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
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INCHI for HMDB0272260 (PG(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/i-24:0))

InChI=1S/C52H91O12P/c1-4-5-28-36-47(54)37-30-24-20-18-21-25-31-38-48(55)39-32-27-34-40-51(57)61-44-50(45-63-65(59,60)62-43-49(56)42-53)64-52(58)41-33-26-22-17-15-13-11-9-7-6-8-10-12-14-16-19-23-29-35-46(2)3/h5,20-21,24-25,28,30-32,37-39,46-50,53-56H,4,6-19,22-23,26-27,29,33-36,40-45H2,1-3H3,(H,59,60)/b24-20-,25-21-,28-5-,37-30+,38-31+,39-32-/t47-,48-,49+,50-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[(2R)-3-{[(5Z,7S,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy}-2-[(22-methyltricosanoyl)oxy]propoxy][(2S)-2,3-dihydroxypropoxy]phosphinateGenerator
Chemical FormulaC52H91O12P
Average Molecular Weight939.262
Monoisotopic Molecular Weight938.624815368
IUPAC Name[(2R)-3-{[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy}-2-[(22-methyltricosanoyl)oxy]propoxy][(2S)-2,3-dihydroxypropoxy]phosphinic acid
Traditional Name(2R)-3-{[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy}-2-[(22-methyltricosanoyl)oxy]propoxy((2S)-2,3-dihydroxypropoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCC\C=C/[C@H](O)\C=C\C=C/C\C=C/C=C/[C@H](O)C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C52H91O12P/c1-4-5-28-36-47(54)37-30-24-20-18-21-25-31-38-48(55)39-32-27-34-40-51(57)61-44-50(45-63-65(59,60)62-43-49(56)42-53)64-52(58)41-33-26-22-17-15-13-11-9-7-6-8-10-12-14-16-19-23-29-35-46(2)3/h5,20-21,24-25,28,30-32,37-39,46-50,53-56H,4,6-19,22-23,26-27,29,33-36,40-45H2,1-3H3,(H,59,60)/b24-20-,25-21-,28-5-,37-30+,38-31+,39-32-/t47-,48-,49+,50-/m1/s1
InChI KeyXGOMKZHFBCXROE-GCRUCBLHSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
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
logP8.23ALOGPS
logP12.53ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)1.89ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area189.28 ŲChemAxon
Rotatable Bond Count47ChemAxon
Refractivity269.25 m³·mol⁻¹ChemAxon
Polarizability111.93 ųChemAxon
Number of Rings0ChemAxon
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]+313.84932859911
AllCCS[M+H-H2O]+313.95832859911
AllCCS[M+Na]+313.6832859911
AllCCS[M+NH4]+313.72232859911
AllCCS[M-H]-314.48232859911
AllCCS[M+Na-2H]-321.66232859911
AllCCS[M+HCOO]-329.46532859911
DeepCCS[M+H]+301.34830932474
DeepCCS[M-H]-299.33230932474
DeepCCS[M-2H]-333.08730932474
DeepCCS[M+Na]+307.36130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/i-24:0) 10V, Negative-QTOFsplash10-000i-0000000009-66d1bc403a1e53bf3ed92021-09-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/i-24:0) 20V, Negative-QTOFsplash10-0679-0009030004-ae9fd65b6181f474a56f2021-09-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/i-24:0) 40V, Negative-QTOFsplash10-0679-0109030004-08642c8d85ac6425f0652021-09-28Wishart 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 ]