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Showing metabocard for PG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z)) (HMDB0116585)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-09 08:36:15 UTC
Update Date2022-11-30 19:26:40 UTC
HMDB IDHMDB0116585
Secondary Accession NumbersNone
Metabolite Identification
Common NamePG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z))
DescriptionPG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z)) is a phosphatidylglycerol - a glycerophospholipid in which a phosphoglycerol moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidylglycerols 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. PG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z)), in particular, consists of one chain of arachidonic acid at the C-1 position and one chain of eicosenoic acid at the C-2 position. Phosphatidylglycerol is present at a level of 1-2% in most animal tissues, but it can be the second most abundant phospholipid in lung surfactant (up to 11% of the total). It is well established that the concentration of phosphatidylglycerol increases during fetal development. Phosphatidylglycerol may be present in animal tissues merely as a precursor for cardiolipin synthesis.
Structure
Data?1563873734
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0116585 (PG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z)))

PG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z))
  Mrv1652309181707362D          

 59 58  0  0  1  0            999 V2000
   14.0374  -24.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3624  -24.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.0120  -24.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8354  -25.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3878  -24.1595    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.9979  -23.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0628  -23.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 14  1  1  0  0  0
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 58 59  1  0  0  0  0
M  END
Download

3D MOL for HMDB0116585 (PG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z)))

HMDB0116585
     RDKit          3D
PG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z))
138137  0  0  0  0  0  0  0  0999 V2000
   -5.6923   -2.3721    8.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2900   -2.2253    6.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0063   -1.4800    6.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5924   -1.3486    5.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6505   -0.5965    4.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3708   -0.4015    3.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2508    0.7688    2.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3747    2.0273    3.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5300    2.7528    2.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4908    3.9276    2.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4482    4.4137   -1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0059    1.7509   -2.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2113   -0.6175   -2.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0116585 (PG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z)))

PG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z))
  Mrv1652309181707362D          

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M  END
> <DATABASE_ID>
HMDB0116585

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H81O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,23,25,29,31,43-44,47-48H,3-10,12,14-16,21-22,24,26-28,30,32-42H2,1-2H3,(H,51,52)/b13-11-,19-17-,20-18-,25-23-,31-29-/t43-,44+/m0/s1

> <INCHI_KEY>
ZMIUVHCPEIEGDW-SYJGWUOYSA-N

> <FORMULA>
C46H81O10P

> <MOLECULAR_WEIGHT>
825.118

> <EXACT_MASS>
824.556735806

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
97.930296566974

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.70

> <JCHEM_LOGP>
12.683992556

> <ALOGPS_LOGS>
-7.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771907023

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
237.69990000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0116585 (PG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z)))

HMDB0116585
     RDKit          3D
PG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z))
138137  0  0  0  0  0  0  0  0999 V2000
   -5.6923   -2.3721    8.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5924   -1.3486    5.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0116585 (PG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z)))

HEADER    PROTEIN                                 18-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z))                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-SEP-17         0                                  
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HETATM   33  C   UNK     0       1.598 -45.055   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.265 -45.827   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.068 -45.055   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.401 -45.827   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.734 -45.055   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.067 -45.827   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.626 -48.051   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      22.626 -49.491   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      21.293 -47.279   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.960 -48.051   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.627 -47.279   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.294 -48.051   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.961 -47.279   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.628 -48.051   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.295 -47.279   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.961 -48.051   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.628 -47.279   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.295 -48.051   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.755 -48.051   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.422 -47.279   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.089 -48.051   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.756 -47.279   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.423 -48.051   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.090 -47.279   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.243 -48.051   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.576 -47.279   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.909 -48.051   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6   14    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   18                                                       
CONECT    6    2   39                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   16   17   13                                             
CONECT   13   12   15                                                       
CONECT   14    2                                                            
CONECT   15   13                                                            
CONECT   16   12                                                            
CONECT   17   12                                                            
CONECT   18    5   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                                                       
CONECT   26   25   27                                                       
CONECT   27   26   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                                                       
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39    6   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   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   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  116    0
END
Download

3D PDB for HMDB0116585 (PG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z)))

COMPND    HMDB0116585
HETATM    1  C1  UNL     1      -5.692  -2.372   8.280  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.290  -2.225   6.812  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.006  -1.480   6.671  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.592  -1.349   5.230  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.650  -0.596   4.477  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.371  -0.401   3.046  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.251   0.769   2.498  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.375   2.027   3.252  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.530   2.753   2.748  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.491   3.928   2.262  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.333   4.775   2.103  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.234   5.154   0.665  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.220   5.006  -0.113  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.901   4.412   0.278  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.889   5.525   0.123  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.093   5.506  -0.698  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.448   4.414  -1.652  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.890   4.069  -1.311  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.587   3.101  -2.151  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.006   1.751  -2.151  1.00  0.00           C  
HETATM   21  O1  UNL     1       0.941   1.511  -1.568  1.00  0.00           O  
HETATM   22  O2  UNL     1       2.647   0.695  -2.809  1.00  0.00           O  
HETATM   23  C21 UNL     1       2.211  -0.617  -2.882  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.171  -1.521  -3.653  1.00  0.00           C  
HETATM   25  C23 UNL     1       2.494  -2.913  -3.546  1.00  0.00           C  
HETATM   26  O3  UNL     1       3.297  -3.881  -4.115  1.00  0.00           O  
HETATM   27  P1  UNL     1       2.529  -5.381  -3.983  1.00  0.00           P  
HETATM   28  O4  UNL     1       3.559  -6.504  -3.883  1.00  0.00           O  
HETATM   29  O5  UNL     1       1.541  -5.616  -5.353  1.00  0.00           O  
HETATM   30  O6  UNL     1       1.524  -5.364  -2.642  1.00  0.00           O  
HETATM   31  C24 UNL     1       2.144  -5.882  -1.509  1.00  0.00           C  
HETATM   32  C25 UNL     1       1.244  -5.868  -0.307  1.00  0.00           C  
HETATM   33  O7  UNL     1       0.095  -6.610  -0.484  1.00  0.00           O  
HETATM   34  C26 UNL     1       2.037  -6.503   0.842  1.00  0.00           C  
HETATM   35  O8  UNL     1       3.209  -5.781   1.052  1.00  0.00           O  
HETATM   36  O9  UNL     1       4.386  -1.526  -2.997  1.00  0.00           O  
HETATM   37  C27 UNL     1       5.660  -1.365  -3.474  1.00  0.00           C  
HETATM   38  O10 UNL     1       5.784  -1.192  -4.707  1.00  0.00           O  
HETATM   39  C28 UNL     1       6.814  -1.401  -2.517  1.00  0.00           C  
HETATM   40  C29 UNL     1       7.386   0.005  -2.344  1.00  0.00           C  
HETATM   41  C30 UNL     1       6.295   0.947  -1.919  1.00  0.00           C  
HETATM   42  C31 UNL     1       5.611   0.606  -0.669  1.00  0.00           C  
HETATM   43  C32 UNL     1       6.375   0.693   0.626  1.00  0.00           C  
HETATM   44  C33 UNL     1       5.376   0.109   1.668  1.00  0.00           C  
HETATM   45  C34 UNL     1       4.048   0.752   1.533  1.00  0.00           C  
HETATM   46  C35 UNL     1       3.056   0.160   2.562  1.00  0.00           C  
HETATM   47  C36 UNL     1       1.683   0.735   2.209  1.00  0.00           C  
HETATM   48  C37 UNL     1       0.595   0.253   3.067  1.00  0.00           C  
HETATM   49  C38 UNL     1      -0.385  -0.492   2.589  1.00  0.00           C  
HETATM   50  C39 UNL     1      -0.433  -0.885   1.185  1.00  0.00           C  
HETATM   51  C40 UNL     1      -1.643  -0.404   0.444  1.00  0.00           C  
HETATM   52  C41 UNL     1      -1.618  -0.902  -0.993  1.00  0.00           C  
HETATM   53  C42 UNL     1      -2.791  -0.461  -1.772  1.00  0.00           C  
HETATM   54  C43 UNL     1      -2.962   1.024  -1.932  1.00  0.00           C  
HETATM   55  C44 UNL     1      -4.214   1.324  -2.766  1.00  0.00           C  
HETATM   56  C45 UNL     1      -4.394   2.802  -2.955  1.00  0.00           C  
HETATM   57  C46 UNL     1      -3.198   3.399  -3.665  1.00  0.00           C  
HETATM   58  H1  UNL     1      -5.543  -3.443   8.547  1.00  0.00           H  
HETATM   59  H2  UNL     1      -5.041  -1.680   8.851  1.00  0.00           H  
HETATM   60  H3  UNL     1      -6.746  -2.071   8.388  1.00  0.00           H  
HETATM   61  H4  UNL     1      -6.114  -1.675   6.285  1.00  0.00           H  
HETATM   62  H5  UNL     1      -5.197  -3.209   6.338  1.00  0.00           H  
HETATM   63  H6  UNL     1      -4.197  -0.424   7.030  1.00  0.00           H  
HETATM   64  H7  UNL     1      -3.199  -1.922   7.300  1.00  0.00           H  
HETATM   65  H8  UNL     1      -3.463  -2.361   4.774  1.00  0.00           H  
HETATM   66  H9  UNL     1      -2.589  -0.864   5.140  1.00  0.00           H  
HETATM   67  H10 UNL     1      -5.536  -1.356   4.451  1.00  0.00           H  
HETATM   68  H11 UNL     1      -5.077   0.223   5.036  1.00  0.00           H  
HETATM   69  H12 UNL     1      -4.268  -1.331   2.421  1.00  0.00           H  
HETATM   70  H13 UNL     1      -4.051   0.829   1.414  1.00  0.00           H  
HETATM   71  H14 UNL     1      -3.424   2.613   3.238  1.00  0.00           H  
HETATM   72  H15 UNL     1      -4.541   1.815   4.315  1.00  0.00           H  
HETATM   73  H16 UNL     1      -6.491   2.162   2.832  1.00  0.00           H  
HETATM   74  H17 UNL     1      -6.458   4.384   1.905  1.00  0.00           H  
HETATM   75  H18 UNL     1      -4.610   5.766   2.610  1.00  0.00           H  
HETATM   76  H19 UNL     1      -3.415   4.493   2.582  1.00  0.00           H  
HETATM   77  H20 UNL     1      -5.137   5.623   0.205  1.00  0.00           H  
HETATM   78  H21 UNL     1      -3.267   5.328  -1.172  1.00  0.00           H  
HETATM   79  H22 UNL     1      -1.932   4.172   1.352  1.00  0.00           H  
HETATM   80  H23 UNL     1      -1.619   3.528  -0.256  1.00  0.00           H  
HETATM   81  H24 UNL     1      -1.016   6.422   0.777  1.00  0.00           H  
HETATM   82  H25 UNL     1       0.771   6.420  -0.705  1.00  0.00           H  
HETATM   83  H26 UNL     1      -0.188   3.550  -1.552  1.00  0.00           H  
HETATM   84  H27 UNL     1       0.388   4.841  -2.682  1.00  0.00           H  
HETATM   85  H28 UNL     1       2.472   5.045  -1.218  1.00  0.00           H  
HETATM   86  H29 UNL     1       1.842   3.745  -0.220  1.00  0.00           H  
HETATM   87  H30 UNL     1       3.659   3.022  -1.784  1.00  0.00           H  
HETATM   88  H31 UNL     1       2.732   3.470  -3.216  1.00  0.00           H  
HETATM   89  H32 UNL     1       2.058  -1.094  -1.885  1.00  0.00           H  
HETATM   90  H33 UNL     1       1.197  -0.621  -3.369  1.00  0.00           H  
HETATM   91  H34 UNL     1       3.198  -1.322  -4.731  1.00  0.00           H  
HETATM   92  H35 UNL     1       2.375  -3.185  -2.466  1.00  0.00           H  
HETATM   93  H36 UNL     1       1.474  -2.876  -3.965  1.00  0.00           H  
HETATM   94  H37 UNL     1       0.654  -5.192  -5.214  1.00  0.00           H  
HETATM   95  H38 UNL     1       2.493  -6.927  -1.660  1.00  0.00           H  
HETATM   96  H39 UNL     1       3.021  -5.240  -1.290  1.00  0.00           H  
HETATM   97  H40 UNL     1       1.003  -4.832   0.009  1.00  0.00           H  
HETATM   98  H41 UNL     1      -0.560  -6.352   0.184  1.00  0.00           H  
HETATM   99  H42 UNL     1       2.258  -7.568   0.616  1.00  0.00           H  
HETATM  100  H43 UNL     1       1.447  -6.450   1.770  1.00  0.00           H  
HETATM  101  H44 UNL     1       2.949  -4.877   1.347  1.00  0.00           H  
HETATM  102  H45 UNL     1       7.604  -2.000  -2.996  1.00  0.00           H  
HETATM  103  H46 UNL     1       6.576  -1.834  -1.550  1.00  0.00           H  
HETATM  104  H47 UNL     1       7.829   0.374  -3.277  1.00  0.00           H  
HETATM  105  H48 UNL     1       8.145  -0.048  -1.570  1.00  0.00           H  
HETATM  106  H49 UNL     1       5.628   1.097  -2.791  1.00  0.00           H  
HETATM  107  H50 UNL     1       6.802   1.950  -1.779  1.00  0.00           H  
HETATM  108  H51 UNL     1       4.825   1.436  -0.544  1.00  0.00           H  
HETATM  109  H52 UNL     1       5.094  -0.370  -0.656  1.00  0.00           H  
HETATM  110  H53 UNL     1       6.552   1.770   0.864  1.00  0.00           H  
HETATM  111  H54 UNL     1       7.279   0.088   0.652  1.00  0.00           H  
HETATM  112  H55 UNL     1       5.759   0.274   2.685  1.00  0.00           H  
HETATM  113  H56 UNL     1       5.291  -0.960   1.407  1.00  0.00           H  
HETATM  114  H57 UNL     1       3.568   0.597   0.531  1.00  0.00           H  
HETATM  115  H58 UNL     1       4.051   1.842   1.715  1.00  0.00           H  
HETATM  116  H59 UNL     1       3.349   0.481   3.563  1.00  0.00           H  
HETATM  117  H60 UNL     1       2.991  -0.924   2.490  1.00  0.00           H  
HETATM  118  H61 UNL     1       1.494   0.787   1.142  1.00  0.00           H  
HETATM  119  H62 UNL     1       1.806   1.842   2.504  1.00  0.00           H  
HETATM  120  H63 UNL     1       0.572   0.502   4.121  1.00  0.00           H  
HETATM  121  H64 UNL     1      -1.205  -0.847   3.223  1.00  0.00           H  
HETATM  122  H65 UNL     1      -0.571  -2.031   1.211  1.00  0.00           H  
HETATM  123  H66 UNL     1       0.502  -0.783   0.616  1.00  0.00           H  
HETATM  124  H67 UNL     1      -1.784   0.675   0.419  1.00  0.00           H  
HETATM  125  H68 UNL     1      -2.515  -0.931   0.905  1.00  0.00           H  
HETATM  126  H69 UNL     1      -0.693  -0.688  -1.526  1.00  0.00           H  
HETATM  127  H70 UNL     1      -1.679  -2.029  -0.918  1.00  0.00           H  
HETATM  128  H71 UNL     1      -3.737  -0.941  -1.414  1.00  0.00           H  
HETATM  129  H72 UNL     1      -2.666  -0.866  -2.820  1.00  0.00           H  
HETATM  130  H73 UNL     1      -2.088   1.522  -2.351  1.00  0.00           H  
HETATM  131  H74 UNL     1      -3.151   1.452  -0.926  1.00  0.00           H  
HETATM  132  H75 UNL     1      -5.112   0.885  -2.290  1.00  0.00           H  
HETATM  133  H76 UNL     1      -4.084   0.817  -3.737  1.00  0.00           H  
HETATM  134  H77 UNL     1      -4.549   3.318  -2.010  1.00  0.00           H  
HETATM  135  H78 UNL     1      -5.275   2.964  -3.634  1.00  0.00           H  
HETATM  136  H79 UNL     1      -2.604   2.539  -4.074  1.00  0.00           H  
HETATM  137  H80 UNL     1      -3.475   4.046  -4.525  1.00  0.00           H  
HETATM  138  H81 UNL     1      -2.546   3.934  -2.964  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3   61   62
CONECT    3    4   63   64
CONECT    4    5   65   66
CONECT    5    6   67   68
CONECT    6    7    7   69
CONECT    7    8   70
CONECT    8    9   71   72
CONECT    9   10   10   73
CONECT   10   11   74
CONECT   11   12   75   76
CONECT   12   13   13   77
CONECT   13   14   78
CONECT   14   15   79   80
CONECT   15   16   16   81
CONECT   16   17   82
CONECT   17   18   83   84
CONECT   18   19   85   86
CONECT   19   20   87   88
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   89   90
CONECT   24   25   36   91
CONECT   25   26   92   93
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29   94
CONECT   30   31
CONECT   31   32   95   96
CONECT   32   33   34   97
CONECT   33   98
CONECT   34   35   99  100
CONECT   35  101
CONECT   36   37
CONECT   37   38   38   39
CONECT   39   40  102  103
CONECT   40   41  104  105
CONECT   41   42  106  107
CONECT   42   43  108  109
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   49  120
CONECT   49   50  121
CONECT   50   51  122  123
CONECT   51   52  124  125
CONECT   52   53  126  127
CONECT   53   54  128  129
CONECT   54   55  130  131
CONECT   55   56  132  133
CONECT   56   57  134  135
CONECT   57  136  137  138
END
Download

SMILES for HMDB0116585 (PG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z)))

[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC
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INCHI for HMDB0116585 (PG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z)))

InChI=1S/C46H81O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,23,25,29,31,43-44,47-48H,3-10,12,14-16,21-22,24,26-28,30,32-42H2,1-2H3,(H,51,52)/b13-11-,19-17-,20-18-,25-23-,31-29-/t43-,44+/m0/s1
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Synonyms
ValueSource
1-Arachidonoyl-2-eicosenoyl-sn-glycero-3-phospho-(1'-glycerol)HMDB
1-Arachidonoyl-2-eicosenoyl-sn-glycero-3-phosphoglycerolHMDB
PG(20:4/20:1)HMDB
PG(20:4N6/20:1N9)HMDB
PG(20:4W6/20:1W9)HMDB
PG(40:5)HMDB
Phosphatidylglycerol(20:4(5Z,8Z,11Z,14Z)/20:1(11Z))HMDB
Phosphatidylglycerol(20:4/20:1)HMDB
Phosphatidylglycerol(20:4n6/20:1n9)HMDB
Phosphatidylglycerol(20:4W6/20:1W9)HMDB
Phosphatidylglycerol(40:5)HMDB
1-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)-2-(11-eicosenoyl)-sn-glycero-3-phospho-(1'-glycerol)HMDB
GPG(40:5)HMDB
1-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)-2-(11-eicosenoyl)-sn-glycero-3-phosphoglycerolHMDB
GPG(20:4/20:1)HMDB
1-arachidonoyl-2-eicosenoyl-sn-glycero-3-phospho-(1'-glycerol) SMPDB, HMDB
1-arachidonoyl-2-eicosenoyl-sn-glycero-3-phosphoglycerol SMPDB, HMDB
PG(20:4/20:1) SMPDB, HMDB
PG(20:4n6/20:1n9) SMPDB, HMDB
PG(20:4w6/20:1w9) SMPDB, HMDB
PG(40:5) SMPDB, HMDB
Phosphatidylglycerol(20:4(5Z,8Z,11Z,14Z)/20:1(11Z)) SMPDB, HMDB
Phosphatidylglycerol(20:4/20:1) SMPDB, HMDB
Phosphatidylglycerol(20:4n6/20:1n9) SMPDB, HMDB
Phosphatidylglycerol(20:4w6/20:1w9) SMPDB, HMDB
PG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z))SMPDB
Chemical FormulaC46H81O10P
Average Molecular Weight825.118
Monoisotopic Molecular Weight824.556735806
IUPAC Name[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy]phosphinic acid
Traditional Name(2S)-2,3-dihydroxypropoxy((2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C46H81O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,23,25,29,31,43-44,47-48H,3-10,12,14-16,21-22,24,26-28,30,32-42H2,1-2H3,(H,51,52)/b13-11-,19-17-,20-18-,25-23-,31-29-/t43-,44+/m0/s1
InChI KeyZMIUVHCPEIEGDW-SYJGWUOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphatidylglycerols. These are glycerophosphoglycerols in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoglycerols
Direct ParentPhosphatidylglycerols
Alternative Parents
Substituents
  • 1,2-diacylglycerophosphoglycerol
  • Fatty acid ester
  • Dialkyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • 1,2-diol
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Organic oxide
  • Organooxygen compound
  • Alcohol
  • Organic oxygen compound
  • Primary alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
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
logP8.7ALOGPS
logP12.68ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)1.89ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area148.82 ŲChemAxon
Rotatable Bond Count43ChemAxon
Refractivity237.7 m³·mol⁻¹ChemAxon
Polarizability97.93 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
DarkChem[M+H]+311.09531661259
DarkChem[M-H]-297.06731661259
DeepCCS[M+H]+283.14930932474
DeepCCS[M-H]-281.20730932474
DeepCCS[M-2H]-314.44630932474
DeepCCS[M+Na]+289.00430932474
AllCCS[M+H]+294.832859911
AllCCS[M+H-H2O]+294.832859911
AllCCS[M+NH4]+294.732859911
AllCCS[M+Na]+294.732859911
AllCCS[M-H]-284.632859911
AllCCS[M+Na-2H]-291.832859911
AllCCS[M+HCOO]-299.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.6.59 minutes32390414
Predicted by Siyang on May 30, 202235.8217 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.91 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid6023.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid372.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid350.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid244.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1270.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1997.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1173.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)237.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid3702.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1297.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid3134.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1444.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid796.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate352.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA725.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water11.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z))[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC5417.4Standard polar33892256
PG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z))[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC4895.9Standard non polar33892256
PG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z))[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC5812.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - PG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z)) GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z)) GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z)) GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z)) GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z)) 10V, Positive-QTOFsplash10-056u-4092072170-aa8db9caf4c5832efa752019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z)) 20V, Positive-QTOFsplash10-0a73-5191031120-74682ffc89c08fcaa4712019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z)) 40V, Positive-QTOFsplash10-0a4i-9085222200-df6678dfb9fbd38e29f12019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z)) 10V, Negative-QTOFsplash10-0uki-1269060250-28c13c2424ae46d0081c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z)) 20V, Negative-QTOFsplash10-0ufr-9458220100-7ca6b5dc944b18685fc02019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z)) 40V, Negative-QTOFsplash10-004i-9001000000-efcf9361c57f4e0e049b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z)) 10V, Negative-QTOFsplash10-00di-0000000090-7e21097fdc12c7503ebb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z)) 20V, Negative-QTOFsplash10-0zmi-0009130040-46d7ec6ee1b6d91b61b42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(20:4(5Z,8Z,11Z,14Z)/20:1(11Z)) 40V, Negative-QTOFsplash10-0zt9-0109130040-3d715f9e58a6f0531d932021-09-22Wishart 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 ID74878297
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound52926904
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  6. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.