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Showing metabocard for PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (HMDB0010629)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2008-09-25 13:34:46 UTC
Update Date2022-03-07 02:51:00 UTC
HMDB IDHMDB0010629
Secondary Accession Numbers
  • HMDB10629
Metabolite Identification
Common NamePG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
DescriptionPG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) is a phosphatidylglycerol or glycerophospholipid (PG or GP). It is 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(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)), in particular, consists of one chain of vaccenic acid at the C-1 position and one chain of docosahexaenoic acid at the C-2 position. The vaccenic acid moiety is derived from butter fat and animal fat, while the docosahexaenoic acid moiety is derived from fish oils. 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 at 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 diphosphatidylglycerol (cardiolipin). Phosphatidylglycerol is formed from phosphatidic acid by a sequence of enzymatic reactions that proceeds via the intermediate, cytidine diphosphate diacylglycerol (CDP-diacylglycerol). Bioynthesis proceeds by condensation of phosphatidic acid and cytidine triphosphate with elimination of pyrophosphate via the action of phosphatidate cytidyltransferase (or CDP-synthase). CDP-diacylglycerol then reacts with glycerol-3-phosphate via phosphatidylglycerophosphate synthase to form 3-sn-phosphatidyl-1'-sn-glycerol 3'-phosphoric acid, with the release of cytidine monophosphate (CMP). Finally, phosphatidylglycerol is formed by the action of specific phosphatases. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PGs have a net charge of -1 at physiological pH and are found in high concentration in mitochondrial membranes and as components of pulmonary surfactant. PG also serves as a precursor for the synthesis of cardiolipin. PG is synthesized from CDP-diacylglycerol and glycerol-3-phosphate.
Structure
Data?1582752853
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0010629 (PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))


  Mrv0541 02241201112D          

 59 58  0  0  1  0            999 V2000
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   17.4553  -10.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6177   -8.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5699  -10.4453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58 59  2  0  0  0  0
M  END
Download

3D MOL for HMDB0010629 (PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

HMDB0010629
     RDKit          3D
PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
134133  0  0  0  0  0  0  0  0999 V2000
    5.7974    1.7690   -1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6847    2.4218   -2.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108    2.3582   -3.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    3.4513   -3.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189    4.8509   -3.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    5.5747   -2.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964    6.1141   -1.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    6.0957   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215    5.5273    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7811    4.9399    1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468    4.6329    1.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4936    2.4074    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711    2.8887   -0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361    2.5886   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3983    1.3512   -2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0010629 (PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))


  Mrv0541 02241201112D          

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M  END
> <DATABASE_ID>
HMDB0010629

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21-22,26,28,32,34,43-44,47-48H,3-4,6,8-10,12,15,18,20,23-25,27,29-31,33,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,16-14-,19-17-,22-21-,28-26-,34-32-/t43-,44+/m0/s1

> <INCHI_KEY>
TZGMUGQUTJEGJC-SMHLWGDZSA-N

> <FORMULA>
C46H77O10P

> <MOLECULAR_WEIGHT>
821.0713

> <EXACT_MASS>
820.525435196

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
95.8061847264311

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.04

> <JCHEM_LOGP>
11.960149242666668

> <ALOGPS_LOGS>
-6.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771412285

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
239.93310000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0010629 (PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

HMDB0010629
     RDKit          3D
PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
134133  0  0  0  0  0  0  0  0999 V2000
    5.7974    1.7690   -1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6847    2.4218   -2.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108    2.3582   -3.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    3.4513   -3.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189    4.8509   -3.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    5.5747   -2.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0010629 (PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
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HETATM   34  C   UNK     0      28.379 -17.987   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.712 -17.217   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      29.712 -15.677   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.242 -19.442   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.576 -20.212   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.909 -19.442   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.243 -19.442   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.577 -20.212   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.911 -19.442   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.244 -19.442   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.578 -20.212   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.912 -19.442   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.245 -19.442   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.579 -20.212   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.913 -19.442   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      19.246 -19.442   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.580 -20.212   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      21.914 -19.442   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      23.247 -19.442   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      24.581 -20.212   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      25.915 -19.442   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      27.248 -19.442   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      28.582 -20.212   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      29.916 -19.442   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      31.249 -20.212   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      31.249 -21.752   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6   14                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   35                                                       
CONECT    6    2   58                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16   17                                             
CONECT   13   12   15                                                       
CONECT   14    2                                                            
CONECT   15   13                                                            
CONECT   16   12                                                            
CONECT   17   12                                                            
CONECT   18   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   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36    5                                                  
CONECT   36   35                                                            
CONECT   37   38                                                            
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57    6   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  116    0
END
Download

3D PDB for HMDB0010629 (PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

COMPND    HMDB0010629
HETATM    1  C1  UNL     1       5.797   1.769  -1.481  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.685   2.422  -2.857  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.311   2.358  -3.375  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.637   3.451  -3.667  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.119   4.851  -3.534  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.257   5.575  -2.600  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.696   6.114  -1.480  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.037   6.096  -0.980  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.421   5.527   0.288  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.781   4.940   1.221  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.347   4.633   1.299  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.178   3.164   1.490  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.494   2.407   0.683  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.771   2.889  -0.553  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.336   2.589  -0.430  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.293   1.835  -1.270  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.344   1.195  -2.436  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.400   1.751  -3.634  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.054   1.017  -4.496  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.135  -0.430  -4.398  1.00  0.00           C  
HETATM   21  C21 UNL     1      -2.598  -0.880  -4.206  1.00  0.00           C  
HETATM   22  C22 UNL     1      -2.639  -2.352  -4.128  1.00  0.00           C  
HETATM   23  O1  UNL     1      -3.223  -3.073  -4.973  1.00  0.00           O  
HETATM   24  O2  UNL     1      -2.008  -2.990  -3.077  1.00  0.00           O  
HETATM   25  C23 UNL     1      -2.022  -4.403  -2.932  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.469  -4.677  -1.517  1.00  0.00           C  
HETATM   27  O3  UNL     1      -3.751  -4.059  -1.355  1.00  0.00           O  
HETATM   28  C25 UNL     1      -4.437  -4.112  -0.165  1.00  0.00           C  
HETATM   29  O4  UNL     1      -3.916  -4.733   0.798  1.00  0.00           O  
HETATM   30  C26 UNL     1      -5.764  -3.440  -0.040  1.00  0.00           C  
HETATM   31  C27 UNL     1      -5.572  -2.052   0.577  1.00  0.00           C  
HETATM   32  C28 UNL     1      -6.871  -1.353   0.722  1.00  0.00           C  
HETATM   33  C29 UNL     1      -6.775   0.035   1.354  1.00  0.00           C  
HETATM   34  C30 UNL     1      -5.933   0.893   0.509  1.00  0.00           C  
HETATM   35  C31 UNL     1      -5.677   2.296   0.856  1.00  0.00           C  
HETATM   36  C32 UNL     1      -4.904   2.664   2.051  1.00  0.00           C  
HETATM   37  C33 UNL     1      -5.375   2.260   3.387  1.00  0.00           C  
HETATM   38  C34 UNL     1      -4.414   2.849   4.475  1.00  0.00           C  
HETATM   39  C35 UNL     1      -4.931   2.414   5.769  1.00  0.00           C  
HETATM   40  C36 UNL     1      -4.257   1.681   6.614  1.00  0.00           C  
HETATM   41  C37 UNL     1      -2.890   1.189   6.393  1.00  0.00           C  
HETATM   42  C38 UNL     1      -2.976  -0.345   6.452  1.00  0.00           C  
HETATM   43  C39 UNL     1      -1.612  -0.966   6.234  1.00  0.00           C  
HETATM   44  C40 UNL     1      -1.795  -2.465   6.311  1.00  0.00           C  
HETATM   45  C41 UNL     1      -0.507  -3.225   6.114  1.00  0.00           C  
HETATM   46  C42 UNL     1      -0.848  -4.702   6.218  1.00  0.00           C  
HETATM   47  C43 UNL     1      -0.542  -4.815  -3.052  1.00  0.00           C  
HETATM   48  O5  UNL     1       0.194  -4.179  -2.031  1.00  0.00           O  
HETATM   49  P1  UNL     1       1.813  -4.584  -2.089  1.00  0.00           P  
HETATM   50  O6  UNL     1       2.298  -4.694  -0.640  1.00  0.00           O  
HETATM   51  O7  UNL     1       2.034  -6.077  -2.837  1.00  0.00           O  
HETATM   52  O8  UNL     1       2.766  -3.365  -2.789  1.00  0.00           O  
HETATM   53  C44 UNL     1       3.291  -3.861  -3.963  1.00  0.00           C  
HETATM   54  C45 UNL     1       4.165  -2.853  -4.678  1.00  0.00           C  
HETATM   55  O9  UNL     1       4.641  -3.459  -5.848  1.00  0.00           O  
HETATM   56  C46 UNL     1       3.378  -1.627  -5.099  1.00  0.00           C  
HETATM   57  O10 UNL     1       4.259  -0.799  -5.790  1.00  0.00           O  
HETATM   58  H1  UNL     1       6.764   1.243  -1.390  1.00  0.00           H  
HETATM   59  H2  UNL     1       4.912   1.139  -1.307  1.00  0.00           H  
HETATM   60  H3  UNL     1       5.805   2.552  -0.671  1.00  0.00           H  
HETATM   61  H4  UNL     1       6.315   1.822  -3.552  1.00  0.00           H  
HETATM   62  H5  UNL     1       6.009   3.440  -2.729  1.00  0.00           H  
HETATM   63  H6  UNL     1       3.824   1.367  -3.525  1.00  0.00           H  
HETATM   64  H7  UNL     1       2.609   3.304  -4.050  1.00  0.00           H  
HETATM   65  H8  UNL     1       5.182   4.974  -3.462  1.00  0.00           H  
HETATM   66  H9  UNL     1       3.813   5.309  -4.572  1.00  0.00           H  
HETATM   67  H10 UNL     1       2.189   5.682  -2.831  1.00  0.00           H  
HETATM   68  H11 UNL     1       2.919   6.675  -0.896  1.00  0.00           H  
HETATM   69  H12 UNL     1       5.702   5.656  -1.801  1.00  0.00           H  
HETATM   70  H13 UNL     1       5.445   7.172  -0.967  1.00  0.00           H  
HETATM   71  H14 UNL     1       6.550   5.626   0.502  1.00  0.00           H  
HETATM   72  H15 UNL     1       5.382   4.600   2.122  1.00  0.00           H  
HETATM   73  H16 UNL     1       2.936   5.073   2.266  1.00  0.00           H  
HETATM   74  H17 UNL     1       2.730   4.941   0.465  1.00  0.00           H  
HETATM   75  H18 UNL     1       3.650   2.661   2.358  1.00  0.00           H  
HETATM   76  H19 UNL     1       2.380   1.314   0.839  1.00  0.00           H  
HETATM   77  H20 UNL     1       2.212   2.376  -1.414  1.00  0.00           H  
HETATM   78  H21 UNL     1       1.872   3.958  -0.739  1.00  0.00           H  
HETATM   79  H22 UNL     1      -0.178   3.048   0.428  1.00  0.00           H  
HETATM   80  H23 UNL     1      -1.370   1.672  -1.089  1.00  0.00           H  
HETATM   81  H24 UNL     1       1.398   1.351  -2.538  1.00  0.00           H  
HETATM   82  H25 UNL     1       0.141   0.091  -2.313  1.00  0.00           H  
HETATM   83  H26 UNL     1      -0.387   2.841  -3.787  1.00  0.00           H  
HETATM   84  H27 UNL     1      -1.571   1.495  -5.337  1.00  0.00           H  
HETATM   85  H28 UNL     1      -0.867  -0.927  -5.393  1.00  0.00           H  
HETATM   86  H29 UNL     1      -0.478  -0.920  -3.685  1.00  0.00           H  
HETATM   87  H30 UNL     1      -2.970  -0.479  -3.235  1.00  0.00           H  
HETATM   88  H31 UNL     1      -3.211  -0.483  -5.045  1.00  0.00           H  
HETATM   89  H32 UNL     1      -2.604  -4.916  -3.711  1.00  0.00           H  
HETATM   90  H33 UNL     1      -1.786  -4.062  -0.862  1.00  0.00           H  
HETATM   91  H34 UNL     1      -2.473  -5.731  -1.240  1.00  0.00           H  
HETATM   92  H35 UNL     1      -6.428  -4.024   0.624  1.00  0.00           H  
HETATM   93  H36 UNL     1      -6.160  -3.301  -1.055  1.00  0.00           H  
HETATM   94  H37 UNL     1      -4.852  -1.470  -0.060  1.00  0.00           H  
HETATM   95  H38 UNL     1      -5.080  -2.146   1.564  1.00  0.00           H  
HETATM   96  H39 UNL     1      -7.279  -1.167  -0.311  1.00  0.00           H  
HETATM   97  H40 UNL     1      -7.592  -1.975   1.282  1.00  0.00           H  
HETATM   98  H41 UNL     1      -6.598  -0.032   2.414  1.00  0.00           H  
HETATM   99  H42 UNL     1      -7.853   0.423   1.276  1.00  0.00           H  
HETATM  100  H43 UNL     1      -6.289   0.771  -0.563  1.00  0.00           H  
HETATM  101  H44 UNL     1      -4.900   0.396   0.447  1.00  0.00           H  
HETATM  102  H45 UNL     1      -5.115   2.734  -0.054  1.00  0.00           H  
HETATM  103  H46 UNL     1      -6.636   2.923   0.792  1.00  0.00           H  
HETATM  104  H47 UNL     1      -3.820   2.356   1.878  1.00  0.00           H  
HETATM  105  H48 UNL     1      -4.827   3.802   2.059  1.00  0.00           H  
HETATM  106  H49 UNL     1      -5.322   1.173   3.620  1.00  0.00           H  
HETATM  107  H50 UNL     1      -6.357   2.658   3.625  1.00  0.00           H  
HETATM  108  H51 UNL     1      -3.383   2.662   4.239  1.00  0.00           H  
HETATM  109  H52 UNL     1      -4.553   3.969   4.426  1.00  0.00           H  
HETATM  110  H53 UNL     1      -5.953   2.720   6.053  1.00  0.00           H  
HETATM  111  H54 UNL     1      -4.770   1.423   7.562  1.00  0.00           H  
HETATM  112  H55 UNL     1      -2.255   1.465   7.273  1.00  0.00           H  
HETATM  113  H56 UNL     1      -2.429   1.414   5.441  1.00  0.00           H  
HETATM  114  H57 UNL     1      -3.425  -0.672   7.414  1.00  0.00           H  
HETATM  115  H58 UNL     1      -3.673  -0.633   5.640  1.00  0.00           H  
HETATM  116  H59 UNL     1      -1.235  -0.643   5.258  1.00  0.00           H  
HETATM  117  H60 UNL     1      -0.921  -0.651   7.031  1.00  0.00           H  
HETATM  118  H61 UNL     1      -2.284  -2.770   7.250  1.00  0.00           H  
HETATM  119  H62 UNL     1      -2.469  -2.751   5.464  1.00  0.00           H  
HETATM  120  H63 UNL     1      -0.070  -3.020   5.120  1.00  0.00           H  
HETATM  121  H64 UNL     1       0.195  -2.978   6.943  1.00  0.00           H  
HETATM  122  H65 UNL     1      -1.837  -4.943   5.803  1.00  0.00           H  
HETATM  123  H66 UNL     1      -0.827  -5.026   7.280  1.00  0.00           H  
HETATM  124  H67 UNL     1      -0.093  -5.304   5.690  1.00  0.00           H  
HETATM  125  H68 UNL     1      -0.449  -5.903  -2.847  1.00  0.00           H  
HETATM  126  H69 UNL     1      -0.139  -4.629  -4.047  1.00  0.00           H  
HETATM  127  H70 UNL     1       2.324  -6.026  -3.769  1.00  0.00           H  
HETATM  128  H71 UNL     1       2.520  -4.218  -4.681  1.00  0.00           H  
HETATM  129  H72 UNL     1       3.938  -4.726  -3.713  1.00  0.00           H  
HETATM  130  H73 UNL     1       5.029  -2.530  -4.096  1.00  0.00           H  
HETATM  131  H74 UNL     1       5.148  -2.773  -6.371  1.00  0.00           H  
HETATM  132  H75 UNL     1       3.043  -1.066  -4.194  1.00  0.00           H  
HETATM  133  H76 UNL     1       2.523  -1.870  -5.750  1.00  0.00           H  
HETATM  134  H77 UNL     1       3.830  -0.338  -6.548  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3   61   62
CONECT    3    4    4   63
CONECT    4    5   64
CONECT    5    6   65   66
CONECT    6    7    7   67
CONECT    7    8   68
CONECT    8    9   69   70
CONECT    9   10   10   71
CONECT   10   11   72
CONECT   11   12   73   74
CONECT   12   13   13   75
CONECT   13   14   76
CONECT   14   15   77   78
CONECT   15   16   16   79
CONECT   16   17   80
CONECT   17   18   81   82
CONECT   18   19   19   83
CONECT   19   20   84
CONECT   20   21   85   86
CONECT   21   22   87   88
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   47   89
CONECT   26   27   90   91
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   92   93
CONECT   31   32   94   95
CONECT   32   33   96   97
CONECT   33   34   98   99
CONECT   34   35  100  101
CONECT   35   36  102  103
CONECT   36   37  104  105
CONECT   37   38  106  107
CONECT   38   39  108  109
CONECT   39   40   40  110
CONECT   40   41  111
CONECT   41   42  112  113
CONECT   42   43  114  115
CONECT   43   44  116  117
CONECT   44   45  118  119
CONECT   45   46  120  121
CONECT   46  122  123  124
CONECT   47   48  125  126
CONECT   48   49
CONECT   49   50   50   51   52
CONECT   51  127
CONECT   52   53
CONECT   53   54  128  129
CONECT   54   55   56  130
CONECT   55  131
CONECT   56   57  132  133
CONECT   57  134
END
Download

SMILES for HMDB0010629 (PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
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INCHI for HMDB0010629 (PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

InChI=1S/C46H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21-22,26,28,32,34,43-44,47-48H,3-4,6,8-10,12,15,18,20,23-25,27,29-31,33,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,16-14-,19-17-,22-21-,28-26-,34-32-/t43-,44+/m0/s1
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Synonyms
ValueSource
1-(11Z-Octadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol)HMDB
1-Vaccenoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerolHMDB
GPG(18:1/22:6)HMDB
GPG(18:1N7/22:6N3)HMDB
GPG(18:1W7/22:6W3)HMDB
GPG(40:7)HMDB
PG(18:1/22:6)HMDB
PG(18:1N7/22:6N3)HMDB
PG(18:1W7/22:6W3)HMDB
PG(40:7)HMDB
Phosphatidylglycerol(18:1/22:6)HMDB
Phosphatidylglycerol(18:1n7/22:6n3)HMDB
Phosphatidylglycerol(18:1W7/22:6W3)HMDB
Phosphatidylglycerol(40:7)HMDB
1-(11Z-Octadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoglycerolHMDB
PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))Lipid Annotator
Chemical FormulaC46H77O10P
Average Molecular Weight821.0713
Monoisotopic Molecular Weight820.525435196
IUPAC Name[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphinic acid
Traditional Name(2S)-2,3-dihydroxypropoxy(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxyphosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C46H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21-22,26,28,32,34,43-44,47-48H,3-4,6,8-10,12,15,18,20,23-25,27,29-31,33,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,16-14-,19-17-,22-21-,28-26-,34-32-/t43-,44+/m0/s1
InChI KeyTZGMUGQUTJEGJC-SMHLWGDZSA-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. As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions.
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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Water Solubility9.0e-05 g/LALOGPS
logP8.04ALOGPS
logP11.96ChemAxon
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 Count41ChemAxon
Refractivity239.93 m³·mol⁻¹ChemAxon
Polarizability95.81 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
DeepCCS[M+H]+279.94730932474
DeepCCS[M-H]-277.55130932474
DeepCCS[M-2H]-310.43530932474
DeepCCS[M+Na]+285.85930932474
AllCCS[M+H]+291.832859911
AllCCS[M+H-H2O]+291.732859911
AllCCS[M+NH4]+291.932859911
AllCCS[M+Na]+291.932859911
AllCCS[M-H]-288.632859911
AllCCS[M+Na-2H]-296.032859911
AllCCS[M+HCOO]-304.132859911

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. 5.04 minutes32390414
Predicted by Siyang on May 30, 202234.6172 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.98 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid70.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid5957.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid341.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid332.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid276.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1261.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1963.1 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 Acid1071.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)206.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid3590.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1332.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid3056.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1419.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid799.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate262.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA667.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water11.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC5716.5Standard polar33892256
PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC4877.1Standard non polar33892256
PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC5794.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 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(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Positive-QTOFsplash10-0wvl-5086432190-01a0799024c920695be12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Positive-QTOFsplash10-0mmi-5195221220-c5d3171a0d1056dfd9c62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Positive-QTOFsplash10-0adr-9087102200-85916e544762d9c77edd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Negative-QTOFsplash10-02cr-1193110130-8eb67e1c552b71b676c92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Negative-QTOFsplash10-01si-5291110000-e93cb2631d035e4732fa2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Negative-QTOFsplash10-004i-9011000000-b9f33b75a42b9d7457572017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Negative-QTOFsplash10-014i-0000000090-b6d6d99aea224a6eafb12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Negative-QTOFsplash10-017i-0199440090-e3fee9329e954df7f7322021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Negative-QTOFsplash10-017i-0399440090-f750beb3c37b5b4a07842021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Feces
Tissue Locations
  • All Tissues
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.181 +/- 0.024 uMAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Not Specified
Premature neonates		 details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027779
KNApSAcK IDNot Available
Chemspider ID24768128
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53480628
PDB IDNot Available
ChEBI ID89382
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.

Enzymes

Enzyme Details
1. Acyl-CoA:lysophosphatidylglycerol acyltransferase 1
General function:
Involved in acyltransferase activity
Specific function:
Lysophoshatidylglycerol (LPG) specific acyltransferase that recognizes various acyl-CoAs and LPGs as substrates but demonstrates a clear preference for long chain saturated fatty acyl-CoAs and oleoyl-CoA as acyl donors. Prefers oleoyl-LPG over palmitoyl-LPG as an acyl receptor and oleoyl-CoA over lauroyl-CoA as an acyl donor
Gene Name:
LPGAT1
Uniprot ID:
Q92604
Molecular weight:
43089.1