Showing metabocard for PG(19:iso/17:0cycw7c) (MMDBc0031517)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:52:16 UTC
Update Date2022-08-31 18:11:45 UTC
Metabolite IDMMDBc0031517
Metabolite Identification
Common NamePG(19:iso/17:0cycw7c)
DescriptionPG(19:iso/17:0cycw7c) is a phosphatidylglycerol. Phosphatidylglycerols consist of a glycerol 3-phosphate backbone esterified to either saturated or unsaturated fatty acids on carbons 1 and 2. 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. PG(19:iso/17:0cycw7c), in particular, consists of one 17-methylocatdecanoyl chain to the C-1 atom, and one heptadec-9-10-cyclo-anoyl to the C-2 atom. In E. coli glycerophospholipid metabolism, phosphatidylglycerol is formed from phosphatidic acid (1,2-diacyl-sn-glycerol 3-phosphate) by a sequence of enzymatic reactions that proceeds via two intermediates, cytidine diphosphate diacylglycerol (CDP-diacylglycerol) and phosphatidylglycerophosphate (PGP, a phosphorylated phosphatidylglycerol). Phosphatidylglycerols, along with CDP-diacylglycerol, also serve as precursor molecules for the synthesis of cardiolipin, a phospholipid found in membranes.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecb1677960>


  Mrv0541 10241215472D          

 53 53  0  0  0  0            999 V2000
   31.7249   -3.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7249   -4.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4394   -5.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1539   -4.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4394   -5.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1539   -6.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1539   -7.1151    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.9789   -7.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   33.1539   -7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4394   -8.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4394   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7249   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0105   -9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2960   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2960  -10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5815   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8671   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1526   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4381   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7237   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0092   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2947   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5802   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8658   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1513   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7224   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0079   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5789   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8645   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.1539   -9.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   33.8684   -8.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5828   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2973   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.7262   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4407   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1552   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.5841   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   41.8381   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fecb1677960>

Download
3D SDF for #<Metabolite:0x00007fecb1677960>

  Mrv0541 10241215472D          

 53 53  0  0  0  0            999 V2000
   31.7249   -3.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7249   -4.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4394   -5.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1539   -4.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4394   -5.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1539   -6.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1539   -7.1151    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.9789   -7.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   33.1539   -7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4394   -8.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.8658   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7224   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8645  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.4407   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.9966   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4091   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   43.9815   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0031517

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCC1CC1CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC(C)C)COP(O)(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C42H81O10P/c1-4-5-6-22-27-37-31-38(37)28-23-18-16-20-25-30-42(46)52-40(35-51-53(47,48)50-33-39(44)32-43)34-49-41(45)29-24-19-15-13-11-9-7-8-10-12-14-17-21-26-36(2)3/h36-40,43-44H,4-35H2,1-3H3,(H,47,48)

> <INCHI_KEY>
PLDSGIMTTTZWJZ-UHFFFAOYSA-N

> <FORMULA>
C42H81O10P

> <MOLECULAR_WEIGHT>
777.0603

> <EXACT_MASS>
776.556735324

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
94.64153455668334

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,3-dihydroxypropoxy)(2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-3-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid

> <ALOGPS_LOGP>
8.11

> <JCHEM_LOGP>
11.778951570666667

> <ALOGPS_LOGS>
-6.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82

> <JCHEM_REFRACTIVITY>
211.75350000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropoxy(2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-3-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecb1677960>
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PDB for #<Metabolite:0x00007fecb1677960>
HEADER    PROTEIN                                 24-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-OCT-12         0                                  
HETATM    1  O   UNK     0      59.220  -7.122   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      59.220  -8.662   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      60.554  -9.432   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      61.887  -8.662   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      60.554 -10.972   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      61.887 -11.742   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      61.887 -13.282   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      63.427 -13.282   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      60.347 -13.282   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      61.887 -14.822   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      60.554 -15.592   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      60.554 -17.132   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      59.220 -17.902   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      57.886 -17.132   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      56.553 -17.902   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      56.553 -19.442   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      55.219 -17.132   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      53.885 -17.902   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      52.552 -17.132   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      51.218 -17.902   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      49.884 -17.132   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      48.551 -17.902   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      47.217 -17.132   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      45.883 -17.902   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      44.549 -17.132   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      43.216 -17.902   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      41.882 -17.132   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      40.548 -17.902   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      39.215 -17.132   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.881 -17.902   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.547 -17.132   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      35.214 -17.902   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.880 -17.132   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      35.214 -19.442   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      61.887 -17.902   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      63.221 -17.132   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      63.221 -15.592   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      64.555 -17.902   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      65.888 -17.132   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      67.222 -17.902   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      68.556 -17.132   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      69.889 -17.902   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      71.223 -17.132   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      72.557 -17.902   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      73.890 -17.132   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      74.660 -15.798   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      75.430 -17.132   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      76.764 -17.902   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      78.098 -17.132   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      79.431 -17.902   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      80.765 -17.132   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      82.099 -17.902   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      83.433 -17.132   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   35                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   12   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   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45   47                                                       
CONECT   47   46   45   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  106    0
END

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3D PDB for #<Metabolite:0x00007fecb1677960>
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SMILES for #<Metabolite:0x00007fecb1677960>
CCCCCCC1CC1CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC(C)C)COP(O)(=O)OCC(O)CO
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INCHI for #<Metabolite:0x00007fecb1677960>
InChI=1S/C42H81O10P/c1-4-5-6-22-27-37-31-38(37)28-23-18-16-20-25-30-42(46)52-40(35-51-53(47,48)50-33-39(44)32-43)34-49-41(45)29-24-19-15-13-11-9-7-8-10-12-14-17-21-26-36(2)3/h36-40,43-44H,4-35H2,1-3H3,(H,47,48)
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SynonymsNot Available
Molecular FormulaC42H81O10P
Average Mass777.0603
Monoisotopic Mass776.556735324
IUPAC Name(2,3-dihydroxypropoxy)(2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-3-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid
Traditional Name2,3-dihydroxypropoxy(2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-3-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
CCCCCCC1CC1CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC(C)C)COP(O)(=O)OCC(O)CO
InChI Identifier
InChI=1S/C42H81O10P/c1-4-5-6-22-27-37-31-38(37)28-23-18-16-20-25-30-42(46)52-40(35-51-53(47,48)50-33-39(44)32-43)34-49-41(45)29-24-19-15-13-11-9-7-8-10-12-14-17-21-26-36(2)3/h36-40,43-44H,4-35H2,1-3H3,(H,47,48)
InChI KeyPLDSGIMTTTZWJZ-UHFFFAOYSA-N