Showing metabocard for 1'-[1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho]-3'-[1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho]-glycerol (MMDBc0055146)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:44:42 UTC
Update Date2022-08-12 20:09:15 UTC
Metabolite IDMMDBc0055146
Metabolite Identification
Common Name1'-[1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho]-3'-[1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho]-glycerol
Descriptiontrilinoleoyl 2-monolysocardiolipin(2-), also known as trilinoleoyl MLCL(2-), belongs to the class of organic compounds known as glycerophosphoglycerophosphoglycerols. These are glycerophospholipids that contain three glycerol moieties sequentially linked to each other with a phosphate group. They include cardiolipins. Based on a literature review a small amount of articles have been published on trilinoleoyl 2-monolysocardiolipin(2-).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fa4a7b6f8e8>


  Mrv1652306172221442D          

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M  CHG  2  69  -1  71  -1
M  END
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3D MOL for #<Metabolite:0x00007fa4a7b6f8e8>

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3D SDF for #<Metabolite:0x00007fa4a7b6f8e8>

  Mrv1652306172221442D          

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 86 20  1  0  0  0  0
 87 21  1  0  0  0  0
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 58 94  1  1  0  0  0
 95 59  1  0  0  0  0
 60 96  1  6  0  0  0
M  CHG  2  69  -1  71  -1
M  END
> <DATABASE_ID>
MMDBc0055146

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C63H112O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-52-58(64)53-75-80(69,70)76-54-59(65)55-77-81(71,72)78-57-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-74-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,58-60,64-65H,4-15,22-24,31-57H2,1-3H3,(H,69,70)(H,71,72)/p-2/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-/t58-,59?,60-/m1/s1

> <INCHI_KEY>
XGVZPSSAPUZKKQ-GJZMZSJTSA-L

> <FORMULA>
C63H110O16P2

> <MOLECULAR_WEIGHT>
1185.506

> <EXACT_MASS>
1184.728008618

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
191

> <JCHEM_AVERAGE_POLARIZABILITY>
137.5152094827872

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-[(3-{[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}-2-hydroxypropyl phosphono)oxy]-2-hydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate

> <JCHEM_LOGP>
17.287945209000007

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.1919460976256198

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.589879306985992

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040033610194245

> <JCHEM_POLAR_SURFACE_AREA>
236.53999999999996

> <JCHEM_REFRACTIVITY>
328.57249999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
62

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(3-{[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}-2-hydroxypropyl phosphono)oxy]-2-hydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fa4a7b6f8e8>
Download
PDB for #<Metabolite:0x00007fa4a7b6f8e8>
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      27.383 -26.561   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.672   9.226   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.843   6.959   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.237 -25.280   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.989   7.846   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.380   6.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.554 -23.899   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.842   6.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.234   8.142   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.408 -22.618   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.379   6.663   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.770   8.043   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.725 -21.238   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.062   8.043   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.624   9.325   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.579 -19.956   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.599   8.142   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.161   9.226   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.896 -18.576   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.453   6.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.844   7.846   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.359 -18.477   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.770   5.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.990   6.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.676 -17.097   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -14.624   4.198   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.673   5.184   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.139 -16.998   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.941   2.818   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.820   3.902   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.285 -18.280   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.404   2.719   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.283   4.001   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.748 -18.181   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.550   4.001   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.429   2.719   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.065 -16.801   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.013   3.902   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.892   2.818   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.528 -16.703   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.330   2.522   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.038   1.536   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.845 -15.322   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.793   2.424   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.501   1.635   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.308 -15.224   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.110   1.043   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.648   0.353   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.625 -13.843   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.573   0.945   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.111   0.452   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.869 -12.266   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.649 -10.787   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.209  -7.830   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.989  -6.351   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.670  -1.914   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.451  -3.393   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.186 -10.886   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.672  -7.731   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -1.134  -2.013   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      15.089 -13.745   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -4.890  -0.435   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       1.257  -0.830   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      13.039  -9.604   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       3.818  -9.013   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      14.235 -15.027   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -5.744  -1.717   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       1.940  -2.210   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       8.528  -7.772   0.000  0.00  0.00           O-1
HETATM   70  O   UNK     0       8.330 -10.845   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       3.150  -4.189   0.000  0.00  0.00           O-1
HETATM   72  O   UNK     0       0.389  -5.555   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      14.406 -12.365   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -3.354  -0.534   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       9.966  -9.407   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       6.892  -9.210   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       2.452  -6.252   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       1.086  -3.492   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -0.280  -0.731   0.000  0.00  0.00           O+0
HETATM   80  P   UNK     0       8.429  -9.308   0.000  0.00  0.00           P+0
HETATM   81  P   UNK     0       1.769  -4.872   0.000  0.00  0.00           P+0
HETATM   82  H   UNK     0      30.115 -20.055   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0     -14.282   9.522   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      12.015  10.508   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      28.749 -17.294   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0     -15.990   6.959   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      13.381   7.747   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      26.530 -15.815   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0     -16.161   4.297   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      13.210   5.086   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0      23.456 -15.618   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0     -14.794   1.536   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0      11.503   2.522   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0      11.332 -12.167   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.526  -6.449   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.987  -3.295   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19   82                                                  
CONECT   17   14   20   83                                                  
CONECT   18   15   21   84                                                  
CONECT   19   16   22   85                                                  
CONECT   20   17   23   86                                                  
CONECT   21   18   24   87                                                  
CONECT   22   19   25                                                       
CONECT   23   20   26                                                       
CONECT   24   21   27                                                       
CONECT   25   22   28   88                                                  
CONECT   26   23   29   89                                                  
CONECT   27   24   30   90                                                  
CONECT   28   25   31   91                                                  
CONECT   29   26   32   92                                                  
CONECT   30   27   33   93                                                  
CONECT   31   28   34                                                       
CONECT   32   29   35                                                       
CONECT   33   30   36                                                       
CONECT   34   31   37                                                       
CONECT   35   32   38                                                       
CONECT   36   33   39                                                       
CONECT   37   34   40                                                       
CONECT   38   35   41                                                       
CONECT   39   36   42                                                       
CONECT   40   37   43                                                       
CONECT   41   38   44                                                       
CONECT   42   39   45                                                       
CONECT   43   40   46                                                       
CONECT   44   41   47                                                       
CONECT   45   42   48                                                       
CONECT   46   43   49                                                       
CONECT   47   44   50                                                       
CONECT   48   45   51                                                       
CONECT   49   46   61                                                       
CONECT   50   47   62                                                       
CONECT   51   48   63                                                       
CONECT   52   58   73                                                       
CONECT   53   58   75                                                       
CONECT   54   59   76                                                       
CONECT   55   59   77                                                       
CONECT   56   60   74                                                       
CONECT   57   60   78                                                       
CONECT   58   52   53   64   94                                             
CONECT   59   54   55   65   95                                             
CONECT   60   56   57   79   96                                             
CONECT   61   49   66   73                                                  
CONECT   62   50   67   74                                                  
CONECT   63   51   68   79                                                  
CONECT   64   58                                                            
CONECT   65   59                                                            
CONECT   66   61                                                            
CONECT   67   62                                                            
CONECT   68   63                                                            
CONECT   69   80                                                            
CONECT   70   80                                                            
CONECT   71   81                                                            
CONECT   72   81                                                            
CONECT   73   52   61                                                       
CONECT   74   56   62                                                       
CONECT   75   53   80                                                       
CONECT   76   54   80                                                       
CONECT   77   55   81                                                       
CONECT   78   57   81                                                       
CONECT   79   60   63                                                       
CONECT   80   69   70   75   76                                             
CONECT   81   71   72   77   78                                             
CONECT   82   16                                                            
CONECT   83   17                                                            
CONECT   84   18                                                            
CONECT   85   19                                                            
CONECT   86   20                                                            
CONECT   87   21                                                            
CONECT   88   25                                                            
CONECT   89   26                                                            
CONECT   90   27                                                            
CONECT   91   28                                                            
CONECT   92   29                                                            
CONECT   93   30                                                            
CONECT   94   58                                                            
CONECT   95   59                                                            
CONECT   96   60                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  190    0
END

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3D PDB for #<Metabolite:0x00007fa4a7b6f8e8>
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SMILES for #<Metabolite:0x00007fa4a7b6f8e8>
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)OC[C@@]([H])(O)COP([O-])(=O)OCC([H])(O)COP([O-])(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC)OC(=O)CCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC
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INCHI for #<Metabolite:0x00007fa4a7b6f8e8>
InChI=1S/C63H112O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-52-58(64)53-75-80(69,70)76-54-59(65)55-77-81(71,72)78-57-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-74-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,58-60,64-65H,4-15,22-24,31-57H2,1-3H3,(H,69,70)(H,71,72)/p-2/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-/t58-,59?,60-/m1/s1
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Synonyms
ValueSource
1'-[1,2-Di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho]-3'-[1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho]-glycerolChEBI
1'-[1,2-Dilinoleoyl-sn-glycero-3-phospho]-3'-[1-linoleoyl-sn-glycero-3-phospho]-glycerol(2-)ChEBI
Trilinoleoyl MLCL(2-)ChEBI
Molecular FormulaC63H110O16P2
Average Mass1185.506
Monoisotopic Mass1184.728008618
IUPAC Name(2R)-3-[(3-{[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}-2-hydroxypropyl phosphono)oxy]-2-hydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate
Traditional Name(2R)-3-[(3-{[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}-2-hydroxypropyl phosphono)oxy]-2-hydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)OC[C@@]([H])(O)COP([O-])(=O)OCC([H])(O)COP([O-])(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC)OC(=O)CCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC
InChI Identifier
InChI=1S/C63H112O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-52-58(64)53-75-80(69,70)76-54-59(65)55-77-81(71,72)78-57-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-74-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,58-60,64-65H,4-15,22-24,31-57H2,1-3H3,(H,69,70)(H,71,72)/p-2/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-/t58-,59?,60-/m1/s1
InChI KeyXGVZPSSAPUZKKQ-GJZMZSJTSA-L