Showing metabocard for 1',3'-bis-[1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho]-glycerol (MMDBc0055150)

Microbial
Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 19:44:47 UTC
Update Date2025-10-07 16:08:58 UTC
Metabolite IDMMDBc0055150
Metabolite Identification
Common Name1',3'-bis-[1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho]-glycerol
Description1',3'-bis-[1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho]-glycerol is a glycerophospholipid. There is limited literature available on this metabolite, indicating that further research may be necessary to fully understand its biological significance and potential applications.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fae00ea7238>


  Mrv1652306172221442D          

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M  CHG  2  87  -1  89  -1
M  END
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3D MOL for #<Metabolite:0x00007fae00ea7238>

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3D SDF for #<Metabolite:0x00007fae00ea7238>

  Mrv1652306172221442D          

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M  CHG  2  87  -1  89  -1
M  END
> <DATABASE_ID>
MMDBc0055150

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCC)=C(/[H])C\C([H])=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])C\C([H])=C(\[H])CCCCC)OC(=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/C81H142O17P2/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/h21-28,33-40,75-77,82H,5-20,29-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/p-2/b25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1

> <INCHI_KEY>
LSHJMDWWJIYXEM-XGJIDDIWSA-L

> <FORMULA>
C81H140O17P2

> <MOLECULAR_WEIGHT>
1447.943

> <EXACT_MASS>
1446.957674204

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
240

> <JCHEM_AVERAGE_POLARIZABILITY>
170.36738949895926

> <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,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}-2-hydroxypropyl phosphono)oxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate

> <JCHEM_LOGP>
24.374293127999998

> <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>
413.59909999999974

> <JCHEM_ROTATABLE_BOND_COUNT>
78

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(3-{[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}-2-hydroxypropyl phosphono)oxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fae00ea7238>
Download
PDB for #<Metabolite:0x00007fae00ea7238>
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      14.064 -17.688   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      18.162  -1.914   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.843   6.959   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.747 -19.069   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.989   7.846   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.699  -2.013   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.380   6.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.284 -19.167   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.842   6.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.553  -0.731   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.234   8.142   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.967 -20.547   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.379   6.663   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.090  -0.830   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.770   8.043   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.504 -20.646   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.062   8.043   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.944   0.452   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.624   9.325   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     -13.599   8.142   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.480   0.353   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.161   9.226   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     -14.453   6.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.163  -1.027   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.844   7.846   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     -13.770   5.480   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     -14.624   4.198   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     -13.941   2.818   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     -12.404   2.719   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      18.333 -23.308   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0     -14.282   9.522   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0      25.334   1.635   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0      12.015  10.508   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0      21.407 -23.505   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0     -15.990   6.959   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0      26.700  -1.126   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0      13.381   7.747   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0      23.797 -22.322   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0     -16.161   4.297   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0      26.530  -3.787   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0      13.210   5.086   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0      25.505 -19.759   0.000  0.00  0.00           H+0
HETATM  114  H   UNK     0     -14.794   1.536   0.000  0.00  0.00           H+0
HETATM  115  H   UNK     0      24.822  -6.351   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0      11.503   2.522   0.000  0.00  0.00           H+0
HETATM  117  H   UNK     0      11.332 -12.167   0.000  0.00  0.00           H+0
HETATM  118  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  101                                                  
CONECT   22   18   26  102                                                  
CONECT   23   19   27  103                                                  
CONECT   24   20   28  104                                                  
CONECT   25   21   29  105                                                  
CONECT   26   22   30  106                                                  
CONECT   27   23   31  107                                                  
CONECT   28   24   32  108                                                  
CONECT   29   25   33                                                       
CONECT   30   26   34                                                       
CONECT   31   27   35                                                       
CONECT   32   28   36                                                       
CONECT   33   29   37  109                                                  
CONECT   34   30   38  110                                                  
CONECT   35   31   39  111                                                  
CONECT   36   32   40  112                                                  
CONECT   37   33   41  113                                                  
CONECT   38   34   42  114                                                  
CONECT   39   35   43  115                                                  
CONECT   40   36   44  116                                                  
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  117                                             
CONECT   77   72   74   98  118                                             
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   21                                                            
CONECT  102   22                                                            
CONECT  103   23                                                            
CONECT  104   24                                                            
CONECT  105   25                                                            
CONECT  106   26                                                            
CONECT  107   27                                                            
CONECT  108   28                                                            
CONECT  109   33                                                            
CONECT  110   34                                                            
CONECT  111   35                                                            
CONECT  112   36                                                            
CONECT  113   37                                                            
CONECT  114   38                                                            
CONECT  115   39                                                            
CONECT  116   40                                                            
CONECT  117   76                                                            
CONECT  118   77                                                            
MASTER        0    0    0    0    0    0    0    0  118    0  234    0
END

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3D PDB for #<Metabolite:0x00007fae00ea7238>
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SMILES for #<Metabolite:0x00007fae00ea7238>
[H]\C(CCCCC)=C(/[H])C\C([H])=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])C\C([H])=C(\[H])CCCCC)OC(=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:0x00007fae00ea7238>
InChI=1S/C81H142O17P2/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/h21-28,33-40,75-77,82H,5-20,29-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/p-2/b25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1
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Synonyms
ValueSource
1,1',2,2'-Tetra-(9Z,12Z)-octadecadienoyl cardiolipin(2-)ChEBI
1',3'-Bis-[1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho]-glycerolChEBI
1'-[1,2-Dilinoleoyl-sn-glycero-3-phospho]-3'-[1,2-dilinoleoyl-sn-glycero-3-phospho]-glycerol(2-)ChEBI
CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z))(2-)ChEBI
Molecular FormulaC81H140O17P2
Average Mass1447.943
Monoisotopic Mass1446.957674204
IUPAC Name(2R)-1-[(3-{[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}-2-hydroxypropyl phosphono)oxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
Traditional Name(2R)-1-[(3-{[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}-2-hydroxypropyl phosphono)oxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (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])(COP([O-])(=O)OCC(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)OC(=O)CCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC
InChI Identifier
InChI=1S/C81H142O17P2/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/h21-28,33-40,75-77,82H,5-20,29-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/p-2/b25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1
InChI KeyLSHJMDWWJIYXEM-XGJIDDIWSA-L