MiMeDB: Showing metabocard for 1',3'-bis[1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho]-glycerol (MMDBc0055151)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:44:49 UTC

Update Date

2022-08-12 20:09:15 UTC

MiMeDB ID

MMDBc0055151

Metabolite Identification

Common Name

1',3'-bis[1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho]-glycerol

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221442D          

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M  CHG  2  87  -1  89  -1
M  END


  Mrv1652306172221442D          

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M  CHG  2  87  -1  89  -1
M  END
> <DATABASE_ID>
MMDBc0055151

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC)OC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC)OC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C81H150O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,75-77,82H,5-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/p-2/b37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1

> <INCHI_KEY>
TWHQNHQPSCPQNY-WVRHUKEESA-L

> <FORMULA>
C81H148O17P2

> <MOLECULAR_WEIGHT>
1456.007

> <EXACT_MASS>
1455.020274461

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
248

> <JCHEM_AVERAGE_POLARIZABILITY>
175.78941559422776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-[(3-{[(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl phosphono]oxy}-2-hydroxypropyl phosphono)oxy]-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate

> <JCHEM_LOGP>
25.821979754666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.191804358217231

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.589737614322373

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4105029523385797

> <JCHEM_POLAR_SURFACE_AREA>
242.6099999999999

> <JCHEM_REFRACTIVITY>
409.1326999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
82

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(3-{[(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl phosphono]oxy}-2-hydroxypropyl phosphono)oxy]-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      13.552 -25.674   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.770  17.508   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.113   2.226   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.794  11.099   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.406 -24.392   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.087  16.127   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.650   2.128   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.331  11.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.942 -24.491   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.941  14.846   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.333   0.748   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.014   9.621   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.796 -23.209   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.258  13.466   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.870   0.649   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.551   9.522   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.333 -23.308   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.111  12.184   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.553  -0.731   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.234   8.142   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.187 -22.026   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.428  10.804   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.090  -0.830   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.770   8.043   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.724 -22.125   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -14.282   9.522   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.773  -2.210   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.453   6.663   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.577 -20.843   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -13.599   8.142   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.310  -2.309   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.990   6.564   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.114 -20.942   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.453   6.860   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.993  -3.689   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.673   5.184   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.968 -19.660   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -13.770   5.480   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.139  -4.971   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.820   3.902   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.285 -18.280   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.233   5.381   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.602  -4.872   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.283   4.001   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.748 -18.181   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -11.550   4.001   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.748  -6.154   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.429   2.719   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      21.065 -16.801   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -10.013   3.902   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.211  -6.055   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.892   2.818   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      19.528 -16.703   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -9.330   2.522   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      19.358  -7.337   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.038   1.536   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      18.845 -15.322   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -7.793   2.424   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      17.821  -7.238   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.501   1.635   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      17.308 -15.224   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -7.110   1.043   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      16.967  -8.520   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       3.648   0.353   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      16.625 -13.843   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -5.573   0.945   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      15.430  -8.421   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       2.111   0.452   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       6.209  -7.830   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       3.989  -6.351   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      12.869 -12.266   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -2.670  -1.914   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      10.649 -10.787   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -0.451  -3.393   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       4.672  -7.731   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      12.186 -10.886   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -1.134  -2.013   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      15.089 -13.745   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -4.890  -0.435   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      14.576  -9.703   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       1.257  -0.830   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0       3.818  -9.013   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      14.235 -15.027   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      -5.744  -1.717   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      15.259 -11.083   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       1.940  -2.210   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       8.528  -7.772   0.000  0.00  0.00           O-1
HETATM   88  O   UNK     0       8.330 -10.845   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       3.150  -4.189   0.000  0.00  0.00           O-1
HETATM   90  O   UNK     0       0.389  -5.555   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      14.406 -12.365   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      -3.354  -0.534   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0       6.892  -9.210   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0       2.452  -6.252   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0       9.966  -9.407   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0       1.086  -3.492   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      13.039  -9.604   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      -0.280  -0.731   0.000  0.00  0.00           O+0
HETATM   99  P   UNK     0       8.429  -9.308   0.000  0.00  0.00           P+0
HETATM  100  P   UNK     0       1.769  -4.872   0.000  0.00  0.00           P+0
HETATM  101  H   UNK     0      23.797 -22.322   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0     -15.990   6.959   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0      26.530  -3.787   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0      13.210   5.086   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0      25.505 -19.759   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0     -14.624   4.198   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0      24.822  -6.351   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0      11.503   2.522   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0      11.332 -12.167   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.987  -3.295   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    8                                                            
CONECT    5    1    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   12                                                       
CONECT    9    5   13                                                       
CONECT   10    6   14                                                       
CONECT   11    7   15                                                       
CONECT   12    8   16                                                       
CONECT   13    9   17                                                       
CONECT   14   10   18                                                       
CONECT   15   11   19                                                       
CONECT   16   12   20                                                       
CONECT   17   13   21                                                       
CONECT   18   14   22                                                       
CONECT   19   15   23                                                       
CONECT   20   16   24                                                       
CONECT   21   17   25                                                       
CONECT   22   18   26                                                       
CONECT   23   19   27                                                       
CONECT   24   20   28                                                       
CONECT   25   21   29                                                       
CONECT   26   22   30                                                       
CONECT   27   23   31                                                       
CONECT   28   24   32                                                       
CONECT   29   25   33                                                       
CONECT   30   26   34                                                       
CONECT   31   27   35                                                       
CONECT   32   28   36                                                       
CONECT   33   29   37  101                                                  
CONECT   34   30   38  102                                                  
CONECT   35   31   39  103                                                  
CONECT   36   32   40  104                                                  
CONECT   37   33   41  105                                                  
CONECT   38   34   42  106                                                  
CONECT   39   35   43  107                                                  
CONECT   40   36   44  108                                                  
CONECT   41   37   45                                                       
CONECT   42   38   46                                                       
CONECT   43   39   47                                                       
CONECT   44   40   48                                                       
CONECT   45   41   49                                                       
CONECT   46   42   50                                                       
CONECT   47   43   51                                                       
CONECT   48   44   52                                                       
CONECT   49   45   53                                                       
CONECT   50   46   54                                                       
CONECT   51   47   55                                                       
CONECT   52   48   56                                                       
CONECT   53   49   57                                                       
CONECT   54   50   58                                                       
CONECT   55   51   59                                                       
CONECT   56   52   60                                                       
CONECT   57   53   61                                                       
CONECT   58   54   62                                                       
CONECT   59   55   63                                                       
CONECT   60   56   64                                                       
CONECT   61   57   65                                                       
CONECT   62   58   66                                                       
CONECT   63   59   67                                                       
CONECT   64   60   68                                                       
CONECT   65   61   78                                                       
CONECT   66   62   79                                                       
CONECT   67   63   80                                                       
CONECT   68   64   81                                                       
CONECT   69   75   93                                                       
CONECT   70   75   94                                                       
CONECT   71   76   91                                                       
CONECT   72   77   92                                                       
CONECT   73   76   95                                                       
CONECT   74   77   96                                                       
CONECT   75   69   70   82                                                  
CONECT   76   71   73   97  109                                             
CONECT   77   72   74   98  110                                             
CONECT   78   65   83   91                                                  
CONECT   79   66   84   92                                                  
CONECT   80   67   85   97                                                  
CONECT   81   68   86   98                                                  
CONECT   82   75                                                            
CONECT   83   78                                                            
CONECT   84   79                                                            
CONECT   85   80                                                            
CONECT   86   81                                                            
CONECT   87   99                                                            
CONECT   88   99                                                            
CONECT   89  100                                                            
CONECT   90  100                                                            
CONECT   91   71   78                                                       
CONECT   92   72   79                                                       
CONECT   93   69   99                                                       
CONECT   94   70  100                                                       
CONECT   95   73   99                                                       
CONECT   96   74  100                                                       
CONECT   97   76   80                                                       
CONECT   98   77   81                                                       
CONECT   99   87   88   93   95                                             
CONECT  100   89   90   94   96                                             
CONECT  101   33                                                            
CONECT  102   34                                                            
CONECT  103   35                                                            
CONECT  104   36                                                            
CONECT  105   37                                                            
CONECT  106   38                                                            
CONECT  107   39                                                            
CONECT  108   40                                                            
CONECT  109   76                                                            
CONECT  110   77                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  218    0
END

Synonyms

Not Available

Chemical Formula

C₈₁H₁₄₈O₁₇P₂

Average Molecular Weight

1456.007

Monoisotopic Molecular Weight

1455.020274461

IUPAC Name

(2R)-1-[(3-{[(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl phosphono]oxy}-2-hydroxypropyl phosphono)oxy]-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate

Traditional Name

(2R)-1-[(3-{[(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl phosphono]oxy}-2-hydroxypropyl phosphono)oxy]-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC)OC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC)OC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC

InChI Identifier

InChI=1S/C81H150O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,75-77,82H,5-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/p-2/b37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1

InChI Key

TWHQNHQPSCPQNY-WVRHUKEESA-L

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	25.82	ChemAxon
pKa (Strongest Acidic)	1.59	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	242.61 Å²	ChemAxon
Rotatable Bond Count	82	ChemAxon
Refractivity	409.13 m³·mol⁻¹	ChemAxon
Polarizability	175.79 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Fungi	Ascomycota	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 1',3'-bis[1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho]-glycerol (MMDBc0055151)

MOL for #<Metabolite:0x000055b76de428f0>

3D MOL for #<Metabolite:0x000055b76de428f0>

3D SDF for #<Metabolite:0x000055b76de428f0>

3D-SDF for #<Metabolite:0x000055b76de428f0>

PDB for #<Metabolite:0x000055b76de428f0>

3D PDB for #<Metabolite:0x000055b76de428f0>

SMILES for #<Metabolite:0x000055b76de428f0>

INCHI for #<Metabolite:0x000055b76de428f0>

Structure for #<Metabolite:0x000055b76de428f0>

3D Structure for #<Metabolite:0x000055b76de428f0>