Showing metabocard for All trans decaprenyl diphosphate (MMDBc0047948)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-23 23:18:10 UTC
Update Date2024-04-30 20:33:28 UTC
Metabolite IDMMDBc0047948
Metabolite Identification
Common NameAll trans decaprenyl diphosphate
DescriptionAll trans decaprenyl diphosphate is an intermediate in ubiquinone biosynthesis. The enzyme 4-hydroxybenzoate nonaprenyltransferase [EC:2.5.1.39] catalyzes the conversion of this metabolite into 3-decaprenyl-4-hydroxybenzoate. This reaction is irreversible and occurs in the mitochondria.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fecf23b1e88>

Untitled Document-3
  Mrv0541 02231220362D          

 59 58  0  0  0  0            999 V2000
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M  END
Download

3D MOL for #<Metabolite:0x00007fecf23b1e88>

HMDB0006288
     RDKit          3D
All trans decaprenyl diphosphate
143142  0  0  0  0  0  0  0  0999 V2000
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    7.8056    1.3684    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4097    3.7981    0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0085   -2.1272    1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0627   -2.9047    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1124   -0.2878    1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0301    1.8068   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8687    2.1103    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1408    0.7317   -1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2577    2.4377   -1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9556   -0.9881    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6328   -0.5443    0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1036    2.9997   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5293    2.6206    1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4963    0.8586    1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8518    2.9684   -0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5599    1.8477    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3971    0.9581   -2.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3670    2.0294   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6426    2.9350   -0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
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 53141  1  0
 57142  1  0
 58143  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007fecf23b1e88>

Untitled Document-3
  Mrv0541 02231220362D          

 59 58  0  0  0  0            999 V2000
    0.9436   -0.0993    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231   -0.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0373   -0.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552    0.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206   -1.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3427   -0.0993    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302   -0.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5074    0.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 15 16  1  0  0  0  0
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  1 15  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
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  1 20  1  0  0  0  0
 25 26  1  0  0  0  0
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  1 25  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  1 30  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  1 35  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  3 40  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
  4 45  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
  5 50  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
  9 55  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047948

> <DATABASE_NAME>
MIME

> <SMILES>
[P](OCC=C(C)C)(OCC=C(C)C)(=O)(OP(OCC=C(C)C)(OCC=C(C)C)=O)(CC=C(C)C)(CC=C(C)C)(CC=C(C)C)(CC=C(C)C)(CC=C(C)C)CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C50H90O7P2/c1-41(2)21-31-53-58(51,54-32-22-42(3)4)57-59(52,35-25-45(9)10,36-26-46(11)12,37-27-47(13)14,38-28-48(15)16,39-29-49(17)18,40-30-50(19)20,55-33-23-43(5)6)56-34-24-44(7)8/h21-30H,31-40H2,1-20H3

> <INCHI_KEY>
UAYWNGPBKZFVAV-UHFFFAOYSA-N

> <FORMULA>
C50H90O7P2

> <MOLECULAR_WEIGHT>
865.1929

> <EXACT_MASS>
864.616178258

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(3-methylbut-2-en-1-yl) {[hexakis(3-methylbut-2-en-1-yl)bis[(3-methylbut-2-en-1-yl)oxy]phosphoroso]oxy}phosphonate

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
80.29

> <JCHEM_REFRACTIVITY>
267.0154000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
bis(3-methylbut-2-en-1-yl) [hexakis(3-methylbut-2-en-1-yl)bis(3-methylbut-2-en-1-yl)oxyphosphoroso]oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007fecf23b1e88>

HMDB0006288
     RDKit          3D
All trans decaprenyl diphosphate
143142  0  0  0  0  0  0  0  0999 V2000
  -15.0651    3.7951    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8183    3.2752   -1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1955    4.1344   -2.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2705    2.0687   -1.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8863    1.2023   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6642   -0.0718   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3074   -0.9717    0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9971   -2.2817    0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3914   -0.5990    1.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9407   -1.3951    2.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4661   -1.6981    2.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6489   -0.4822    2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6592    0.4998    3.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8985   -0.2683    1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0373    0.9368    1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5778    0.6079    1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2692   -0.2806   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6301    0.1829   -1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7013   -1.4454    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3597   -2.3905   -0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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PDB for #<Metabolite:0x00007fecf23b1e88>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Untitled Document-3                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  P   UNK     0       1.761  -0.185   0.000  0.00  0.00           P+0
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HETATM    4  O   UNK     0      -3.276   1.148   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.345  -2.143   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -0.372   1.047   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      -2.506  -0.185   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      -1.736  -1.519   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -4.240  -1.186   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.947   1.644   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.044   1.853   0.000  0.00  0.00           C+0
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HETATM   13  C   UNK     0      -3.191   3.501   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.701   4.456   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.274   2.225   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.077   3.194   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.318   4.715   0.000  0.00  0.00           C+0
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HETATM   19  C   UNK     0       2.756   5.267   0.000  0.00  0.00           C+0
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HETATM   21  C   UNK     0       3.176   3.422   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.321   4.452   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   5.959   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.785   3.976   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.212   0.072   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.026   1.901   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.558   2.062   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.184   3.469   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.463   0.816   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.495  -1.186   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.229  -0.185   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.563  -0.955   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.896  -0.185   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.563  -2.495   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.576  -2.014   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.670  -3.260   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.297  -4.667   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.458  -5.959   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.835  -4.747   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.251  -3.340   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.894  -4.371   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.359  -3.895   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.503  -4.925   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.679  -2.389   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.816   1.148   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.586  -0.185   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.126  -0.185   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.896  -1.519   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.896   1.148   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.901  -3.403   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.339  -2.852   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.536  -3.821   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.973  -3.269   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.295  -5.342   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.240  -2.726   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.574  -3.496   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -5.574  -5.036   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.240  -5.806   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -6.907  -5.806   0.000  0.00  0.00           C+0
CONECT    1    2    3    5    6                                             
CONECT    1   10   15   20   25                         
CONECT    1   30   35               
CONECT    2    1                                                            
CONECT    3    1   40                                                       
CONECT    4    7   45                                                       
CONECT    5    1   50                                                       
CONECT    6    1    7                                                       
CONECT    7    6    4    8    9                                             
CONECT    8    7                                                            
CONECT    9    7   55                                                       
CONECT   10   11    1                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   16    1                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   21    1                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   26    1                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   31    1                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   36    1                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   41    3                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   46    4                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   51    5                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   56    9                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  116    0
END
Download

3D PDB for #<Metabolite:0x00007fecf23b1e88>

COMPND    HMDB0006288
HETATM    1  C1  UNL     1     -15.065   3.795   0.039  1.00  0.00           C  
HETATM    2  C2  UNL     1     -14.818   3.275  -1.332  1.00  0.00           C  
HETATM    3  C3  UNL     1     -15.196   4.134  -2.488  1.00  0.00           C  
HETATM    4  C4  UNL     1     -14.271   2.069  -1.519  1.00  0.00           C  
HETATM    5  C5  UNL     1     -13.886   1.202  -0.380  1.00  0.00           C  
HETATM    6  C6  UNL     1     -14.664  -0.072  -0.424  1.00  0.00           C  
HETATM    7  C7  UNL     1     -14.307  -0.972   0.704  1.00  0.00           C  
HETATM    8  C8  UNL     1     -14.997  -2.282   0.833  1.00  0.00           C  
HETATM    9  C9  UNL     1     -13.391  -0.599   1.568  1.00  0.00           C  
HETATM   10  C10 UNL     1     -12.941  -1.395   2.737  1.00  0.00           C  
HETATM   11  C11 UNL     1     -11.466  -1.698   2.593  1.00  0.00           C  
HETATM   12  C12 UNL     1     -10.649  -0.482   2.506  1.00  0.00           C  
HETATM   13  C13 UNL     1     -10.659   0.500   3.603  1.00  0.00           C  
HETATM   14  C14 UNL     1      -9.899  -0.268   1.435  1.00  0.00           C  
HETATM   15  C15 UNL     1      -9.037   0.937   1.257  1.00  0.00           C  
HETATM   16  C16 UNL     1      -7.578   0.608   1.125  1.00  0.00           C  
HETATM   17  C17 UNL     1      -7.269  -0.281  -0.024  1.00  0.00           C  
HETATM   18  C18 UNL     1      -7.630   0.183  -1.389  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.701  -1.445   0.168  1.00  0.00           C  
HETATM   20  C20 UNL     1      -6.360  -2.390  -0.918  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.886  -2.725  -0.972  1.00  0.00           C  
HETATM   22  C22 UNL     1      -4.018  -1.558  -1.206  1.00  0.00           C  
HETATM   23  C23 UNL     1      -4.148  -0.743  -2.446  1.00  0.00           C  
HETATM   24  C24 UNL     1      -3.082  -1.208  -0.301  1.00  0.00           C  
HETATM   25  C25 UNL     1      -2.214  -0.046  -0.529  1.00  0.00           C  
HETATM   26  C26 UNL     1      -0.735  -0.371  -0.569  1.00  0.00           C  
HETATM   27  C27 UNL     1      -0.213  -0.961   0.665  1.00  0.00           C  
HETATM   28  C28 UNL     1      -0.335  -0.143   1.916  1.00  0.00           C  
HETATM   29  C29 UNL     1       0.341  -2.145   0.717  1.00  0.00           C  
HETATM   30  C30 UNL     1       0.547  -3.094  -0.399  1.00  0.00           C  
HETATM   31  C31 UNL     1       2.034  -3.370  -0.614  1.00  0.00           C  
HETATM   32  C32 UNL     1       2.693  -2.107  -0.959  1.00  0.00           C  
HETATM   33  C33 UNL     1       2.241  -1.388  -2.194  1.00  0.00           C  
HETATM   34  C34 UNL     1       3.683  -1.532  -0.255  1.00  0.00           C  
HETATM   35  C35 UNL     1       4.295  -0.265  -0.667  1.00  0.00           C  
HETATM   36  C36 UNL     1       5.746  -0.366  -1.010  1.00  0.00           C  
HETATM   37  C37 UNL     1       6.573  -0.787   0.124  1.00  0.00           C  
HETATM   38  C38 UNL     1       6.465  -2.148   0.770  1.00  0.00           C  
HETATM   39  C39 UNL     1       7.515   0.034   0.610  1.00  0.00           C  
HETATM   40  C40 UNL     1       7.806   1.368   0.094  1.00  0.00           C  
HETATM   41  C41 UNL     1       9.128   1.421  -0.602  1.00  0.00           C  
HETATM   42  C42 UNL     1      10.298   1.097   0.191  1.00  0.00           C  
HETATM   43  C43 UNL     1      10.560  -0.223   0.796  1.00  0.00           C  
HETATM   44  C44 UNL     1      11.247   2.032   0.369  1.00  0.00           C  
HETATM   45  C45 UNL     1      12.461   1.811   1.149  1.00  0.00           C  
HETATM   46  C46 UNL     1      13.754   1.932   0.372  1.00  0.00           C  
HETATM   47  C47 UNL     1      13.908   0.975  -0.722  1.00  0.00           C  
HETATM   48  C48 UNL     1      12.866   1.062  -1.826  1.00  0.00           C  
HETATM   49  C49 UNL     1      14.853   0.064  -0.854  1.00  0.00           C  
HETATM   50  C50 UNL     1      15.940  -0.157   0.095  1.00  0.00           C  
HETATM   51  O1  UNL     1      17.206   0.021  -0.473  1.00  0.00           O  
HETATM   52  P1  UNL     1      18.356  -0.255   0.727  1.00  0.00           P  
HETATM   53  O2  UNL     1      17.560  -0.553   2.185  1.00  0.00           O  
HETATM   54  O3  UNL     1      19.200  -1.475   0.418  1.00  0.00           O  
HETATM   55  O4  UNL     1      19.310   1.142   0.827  1.00  0.00           O  
HETATM   56  P2  UNL     1      18.381   2.530   0.558  1.00  0.00           P  
HETATM   57  O5  UNL     1      19.410   3.798   0.123  1.00  0.00           O  
HETATM   58  O6  UNL     1      17.350   2.237  -0.773  1.00  0.00           O  
HETATM   59  O7  UNL     1      17.506   2.879   1.730  1.00  0.00           O  
HETATM   60  H1  UNL     1     -15.649   3.044   0.649  1.00  0.00           H  
HETATM   61  H2  UNL     1     -15.666   4.704  -0.013  1.00  0.00           H  
HETATM   62  H3  UNL     1     -14.120   4.061   0.553  1.00  0.00           H  
HETATM   63  H4  UNL     1     -15.501   3.525  -3.344  1.00  0.00           H  
HETATM   64  H5  UNL     1     -14.351   4.780  -2.804  1.00  0.00           H  
HETATM   65  H6  UNL     1     -16.070   4.775  -2.179  1.00  0.00           H  
HETATM   66  H7  UNL     1     -14.115   1.739  -2.520  1.00  0.00           H  
HETATM   67  H8  UNL     1     -14.082   1.757   0.563  1.00  0.00           H  
HETATM   68  H9  UNL     1     -12.788   1.013  -0.487  1.00  0.00           H  
HETATM   69  H10 UNL     1     -15.748   0.168  -0.448  1.00  0.00           H  
HETATM   70  H11 UNL     1     -14.382  -0.615  -1.356  1.00  0.00           H  
HETATM   71  H12 UNL     1     -15.590  -2.357   1.754  1.00  0.00           H  
HETATM   72  H13 UNL     1     -15.693  -2.442  -0.026  1.00  0.00           H  
HETATM   73  H14 UNL     1     -14.277  -3.132   0.829  1.00  0.00           H  
HETATM   74  H15 UNL     1     -12.907   0.366   1.438  1.00  0.00           H  
HETATM   75  H16 UNL     1     -13.548  -2.311   2.762  1.00  0.00           H  
HETATM   76  H17 UNL     1     -13.123  -0.756   3.645  1.00  0.00           H  
HETATM   77  H18 UNL     1     -11.133  -2.257   3.517  1.00  0.00           H  
HETATM   78  H19 UNL     1     -11.340  -2.370   1.711  1.00  0.00           H  
HETATM   79  H20 UNL     1      -9.638   0.841   3.884  1.00  0.00           H  
HETATM   80  H21 UNL     1     -11.085   0.066   4.552  1.00  0.00           H  
HETATM   81  H22 UNL     1     -11.245   1.409   3.366  1.00  0.00           H  
HETATM   82  H23 UNL     1      -9.927  -1.035   0.645  1.00  0.00           H  
HETATM   83  H24 UNL     1      -9.393   1.424   0.313  1.00  0.00           H  
HETATM   84  H25 UNL     1      -9.238   1.664   2.065  1.00  0.00           H  
HETATM   85  H26 UNL     1      -7.139   0.231   2.070  1.00  0.00           H  
HETATM   86  H27 UNL     1      -7.029   1.574   0.927  1.00  0.00           H  
HETATM   87  H28 UNL     1      -8.202  -0.649  -1.874  1.00  0.00           H  
HETATM   88  H29 UNL     1      -6.740   0.432  -1.965  1.00  0.00           H  
HETATM   89  H30 UNL     1      -8.257   1.100  -1.348  1.00  0.00           H  
HETATM   90  H31 UNL     1      -6.460  -1.745   1.206  1.00  0.00           H  
HETATM   91  H32 UNL     1      -6.642  -1.951  -1.907  1.00  0.00           H  
HETATM   92  H33 UNL     1      -6.917  -3.351  -0.828  1.00  0.00           H  
HETATM   93  H34 UNL     1      -4.621  -3.203   0.001  1.00  0.00           H  
HETATM   94  H35 UNL     1      -4.734  -3.509  -1.737  1.00  0.00           H  
HETATM   95  H36 UNL     1      -3.196  -0.789  -3.051  1.00  0.00           H  
HETATM   96  H37 UNL     1      -4.363   0.318  -2.211  1.00  0.00           H  
HETATM   97  H38 UNL     1      -4.939  -1.166  -3.087  1.00  0.00           H  
HETATM   98  H39 UNL     1      -2.981  -1.798   0.595  1.00  0.00           H  
HETATM   99  H40 UNL     1      -2.452   0.393  -1.522  1.00  0.00           H  
HETATM  100  H41 UNL     1      -2.412   0.743   0.251  1.00  0.00           H  
HETATM  101  H42 UNL     1      -0.544  -0.952  -1.489  1.00  0.00           H  
HETATM  102  H43 UNL     1      -0.234   0.628  -0.772  1.00  0.00           H  
HETATM  103  H44 UNL     1      -0.363  -0.796   2.815  1.00  0.00           H  
HETATM  104  H45 UNL     1      -1.261   0.452   1.902  1.00  0.00           H  
HETATM  105  H46 UNL     1       0.525   0.553   1.940  1.00  0.00           H  
HETATM  106  H47 UNL     1       0.713  -2.517   1.696  1.00  0.00           H  
HETATM  107  H48 UNL     1       0.061  -2.845  -1.335  1.00  0.00           H  
HETATM  108  H49 UNL     1       0.125  -4.069  -0.061  1.00  0.00           H  
HETATM  109  H50 UNL     1       2.176  -4.150  -1.386  1.00  0.00           H  
HETATM  110  H51 UNL     1       2.487  -3.784   0.325  1.00  0.00           H  
HETATM  111  H52 UNL     1       1.458  -1.961  -2.725  1.00  0.00           H  
HETATM  112  H53 UNL     1       1.842  -0.410  -1.868  1.00  0.00           H  
HETATM  113  H54 UNL     1       3.125  -1.236  -2.873  1.00  0.00           H  
HETATM  114  H55 UNL     1       3.984  -2.037   0.627  1.00  0.00           H  
HETATM  115  H56 UNL     1       3.747   0.193  -1.553  1.00  0.00           H  
HETATM  116  H57 UNL     1       4.238   0.487   0.188  1.00  0.00           H  
HETATM  117  H58 UNL     1       6.100   0.540  -1.541  1.00  0.00           H  
HETATM  118  H59 UNL     1       5.812  -1.157  -1.846  1.00  0.00           H  
HETATM  119  H60 UNL     1       6.008  -2.127   1.755  1.00  0.00           H  
HETATM  120  H61 UNL     1       6.063  -2.905   0.089  1.00  0.00           H  
HETATM  121  H62 UNL     1       7.549  -2.456   0.960  1.00  0.00           H  
HETATM  122  H63 UNL     1       8.112  -0.288   1.480  1.00  0.00           H  
HETATM  123  H64 UNL     1       7.030   1.807  -0.545  1.00  0.00           H  
HETATM  124  H65 UNL     1       7.869   2.110   0.988  1.00  0.00           H  
HETATM  125  H66 UNL     1       9.141   0.732  -1.497  1.00  0.00           H  
HETATM  126  H67 UNL     1       9.258   2.438  -1.075  1.00  0.00           H  
HETATM  127  H68 UNL     1      10.404  -0.248   1.877  1.00  0.00           H  
HETATM  128  H69 UNL     1       9.956  -0.988   0.275  1.00  0.00           H  
HETATM  129  H70 UNL     1      11.633  -0.544   0.547  1.00  0.00           H  
HETATM  130  H71 UNL     1      11.104   3.000  -0.083  1.00  0.00           H  
HETATM  131  H72 UNL     1      12.529   2.621   1.939  1.00  0.00           H  
HETATM  132  H73 UNL     1      12.496   0.859   1.717  1.00  0.00           H  
HETATM  133  H74 UNL     1      13.852   2.968  -0.062  1.00  0.00           H  
HETATM  134  H75 UNL     1      14.560   1.848   1.116  1.00  0.00           H  
HETATM  135  H76 UNL     1      12.201   0.192  -1.761  1.00  0.00           H  
HETATM  136  H77 UNL     1      13.397   0.958  -2.823  1.00  0.00           H  
HETATM  137  H78 UNL     1      12.367   2.029  -1.830  1.00  0.00           H  
HETATM  138  H79 UNL     1      14.803  -0.578  -1.761  1.00  0.00           H  
HETATM  139  H80 UNL     1      15.886   0.535   0.938  1.00  0.00           H  
HETATM  140  H81 UNL     1      15.861  -1.184   0.552  1.00  0.00           H  
HETATM  141  H82 UNL     1      17.349  -1.516   2.217  1.00  0.00           H  
HETATM  142  H83 UNL     1      18.810   4.576  -0.109  1.00  0.00           H  
HETATM  143  H84 UNL     1      16.643   2.935  -0.825  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3    4    4
CONECT    3   63   64   65
CONECT    4    5   66
CONECT    5    6   67   68
CONECT    6    7   69   70
CONECT    7    8    9    9
CONECT    8   71   72   73
CONECT    9   10   74
CONECT   10   11   75   76
CONECT   11   12   77   78
CONECT   12   13   14   14
CONECT   13   79   80   81
CONECT   14   15   82
CONECT   15   16   83   84
CONECT   16   17   85   86
CONECT   17   18   19   19
CONECT   18   87   88   89
CONECT   19   20   90
CONECT   20   21   91   92
CONECT   21   22   93   94
CONECT   22   23   24   24
CONECT   23   95   96   97
CONECT   24   25   98
CONECT   25   26   99  100
CONECT   26   27  101  102
CONECT   27   28   29   29
CONECT   28  103  104  105
CONECT   29   30  106
CONECT   30   31  107  108
CONECT   31   32  109  110
CONECT   32   33   34   34
CONECT   33  111  112  113
CONECT   34   35  114
CONECT   35   36  115  116
CONECT   36   37  117  118
CONECT   37   38   39   39
CONECT   38  119  120  121
CONECT   39   40  122
CONECT   40   41  123  124
CONECT   41   42  125  126
CONECT   42   43   44   44
CONECT   43  127  128  129
CONECT   44   45  130
CONECT   45   46  131  132
CONECT   46   47  133  134
CONECT   47   48   49   49
CONECT   48  135  136  137
CONECT   49   50  138
CONECT   50   51  139  140
CONECT   51   52
CONECT   52   53   54   54   55
CONECT   53  141
CONECT   55   56
CONECT   56   57   58   59   59
CONECT   57  142
CONECT   58  143
END
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SMILES for #<Metabolite:0x00007fecf23b1e88>

[P](OCC=C(C)C)(OCC=C(C)C)(=O)(OP(OCC=C(C)C)(OCC=C(C)C)=O)(CC=C(C)C)(CC=C(C)C)(CC=C(C)C)(CC=C(C)C)(CC=C(C)C)CC=C(C)C
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INCHI for #<Metabolite:0x00007fecf23b1e88>

InChI=1S/C50H90O7P2/c1-41(2)21-31-53-58(51,54-32-22-42(3)4)57-59(52,35-25-45(9)10,36-26-46(11)12,37-27-47(13)14,38-28-48(15)16,39-29-49(17)18,40-30-50(19)20,55-33-23-43(5)6)56-34-24-44(7)8/h21-30H,31-40H2,1-20H3
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Synonyms
ValueSource
all trans Decaprenyl diphosphoric acidGenerator
Bis(3-methylbut-2-en-1-yl) ({bis[(3-methylbut-2-en-1-yl)oxy]phosphoryl}oxy)hexakis(3-methylbut-2-en-1-yl)phosphonic acidGenerator, HMDB
all-trans-Decaprenyl diphosphoric acidGenerator
Molecular FormulaC50H90O7P2
Average Mass865.1929
Monoisotopic Mass864.616178258
IUPAC Namebis(3-methylbut-2-en-1-yl) {[hexakis(3-methylbut-2-en-1-yl)bis[(3-methylbut-2-en-1-yl)oxy]phosphoroso]oxy}phosphonate
Traditional Namebis(3-methylbut-2-en-1-yl) [hexakis(3-methylbut-2-en-1-yl)bis(3-methylbut-2-en-1-yl)oxyphosphoroso]oxyphosphonate
CAS Registry NumberNot Available
SMILES
[P](OCC=C(C)C)(OCC=C(C)C)(=O)(OP(OCC=C(C)C)(OCC=C(C)C)=O)(CC=C(C)C)(CC=C(C)C)(CC=C(C)C)(CC=C(C)C)(CC=C(C)C)CC=C(C)C
InChI Identifier
InChI=1S/C50H90O7P2/c1-41(2)21-31-53-58(51,54-32-22-42(3)4)57-59(52,35-25-45(9)10,36-26-46(11)12,37-27-47(13)14,38-28-48(15)16,39-29-49(17)18,40-30-50(19)20,55-33-23-43(5)6)56-34-24-44(7)8/h21-30H,31-40H2,1-20H3
InChI KeyUAYWNGPBKZFVAV-UHFFFAOYSA-N