Showing metabocard for PG(20:0/27:1(9Z)) (MMDBc0046861)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 14:57:14 UTC
Update Date2022-09-01 01:38:43 UTC
Metabolite IDMMDBc0046861
Metabolite Identification
Common NamePG(20:0/27:1(9Z))
DescriptionPG(20:0/27:1(9Z)) 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(20:0/27:1(9Z)), in particular, consists of one eicosanoyl chain to the C-1 atom, and one 9Z-heptacosanoyl 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:0x00007fa5097c7670>

PG(20:0/27:1(9Z))
  Mrv1652306231615502D          

 66 65  0  0  1  0            999 V2000
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M  END
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3D MOL for #<Metabolite:0x00007fa5097c7670>

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3D SDF for #<Metabolite:0x00007fa5097c7670>
PG(20:0/27:1(9Z))
  Mrv1652306231615502D          

 66 65  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0046861

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C53H103O10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-45-53(57)63-51(49-62-64(58,59)61-47-50(55)46-54)48-60-52(56)44-42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h29,31,50-51,54-55H,3-28,30,32-49H2,1-2H3,(H,58,59)/b31-29-/t50-,51+/m0/s1

> <INCHI_KEY>
XBETYNAUAHJNKG-OSIMXPMDSA-N

> <FORMULA>
C53H103O10P

> <MOLECULAR_WEIGHT>
931.371

> <EXACT_MASS>
930.728886515

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
167

> <JCHEM_AVERAGE_POLARIZABILITY>
118.11394326156018

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(9Z)-heptacos-9-enoyloxy]-3-(icosanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.82

> <JCHEM_LOGP>
17.24365983766667

> <ALOGPS_LOGS>
-7.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
265.44050000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.32e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-2-[(9Z)-heptacos-9-enoyloxy]-3-(icosanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fa5097c7670>
Download
PDB for #<Metabolite:0x00007fa5097c7670>
HEADER    PROTEIN                                 23-JUN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PG(20:0/27:1(9Z))                                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JUN-16         0                                  
HETATM    1  C   UNK     0      26.203 -45.098   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.943 -45.825   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.683 -45.098   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      27.464 -45.825   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      22.422 -45.825   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      23.959 -47.281   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      28.724 -45.098   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      27.996 -43.837   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      29.451 -46.358   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      29.984 -44.370   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      31.244 -45.098   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.504 -44.370   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.765 -45.098   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      26.040 -47.336   0.000  0.00  0.00           H+0
HETATM   15  O   UNK     0      34.955 -44.302   0.000  0.00  0.00           O+0
HETATM   16  H   UNK     0      33.580 -43.091   0.000  0.00  0.00           H+0
HETATM   17  O   UNK     0      31.362 -43.091   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      21.089 -45.055   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.089 -43.615   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      19.756 -45.827   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.423 -45.055   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.090 -45.827   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.756 -45.055   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.423 -45.827   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.090 -45.055   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.757 -45.827   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.424 -45.055   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.091 -45.827   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.758 -45.055   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.425 -45.827   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.092 -45.055   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.759 -45.827   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.426 -45.055   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.093 -45.827   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.240 -45.055   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.573 -45.827   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.906 -45.055   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.239 -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      10.421 -48.051   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.088 -47.279   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
HETATM   60  C   UNK     0      -4.242 -47.279   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -5.575 -48.051   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -6.908 -47.279   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -8.241 -48.051   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -9.574 -47.279   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -10.907 -48.051   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -12.240 -47.279   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   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  130    0
END

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3D PDB for #<Metabolite:0x00007fa5097c7670>
Download
SMILES for #<Metabolite:0x00007fa5097c7670>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCCCCCCCCCCC
Download
INCHI for #<Metabolite:0x00007fa5097c7670>
InChI=1S/C53H103O10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-45-53(57)63-51(49-62-64(58,59)61-47-50(55)46-54)48-60-52(56)44-42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h29,31,50-51,54-55H,3-28,30,32-49H2,1-2H3,(H,58,59)/b31-29-/t50-,51+/m0/s1
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Synonyms
ValueSource
[(2S)-2,3-Dihydroxypropoxy][(2R)-2-[(9Z)-heptacos-9-enoyloxy]-3-(icosanoyloxy)propoxy]phosphinateGenerator
Molecular FormulaC53H103O10P
Average Mass931.371
Monoisotopic Mass930.728886515
IUPAC Name[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(9Z)-heptacos-9-enoyloxy]-3-(icosanoyloxy)propoxy]phosphinic acid
Traditional Name(2S)-2,3-dihydroxypropoxy((2R)-2-[(9Z)-heptacos-9-enoyloxy]-3-(icosanoyloxy)propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C53H103O10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-45-53(57)63-51(49-62-64(58,59)61-47-50(55)46-54)48-60-52(56)44-42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h29,31,50-51,54-55H,3-28,30,32-49H2,1-2H3,(H,58,59)/b31-29-/t50-,51+/m0/s1
InChI KeyXBETYNAUAHJNKG-OSIMXPMDSA-N