Showing metabocard for Undecaprenyl diphosphate (MMDBc0029656)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:36:20 UTC
Update Date2024-04-30 19:40:07 UTC
Metabolite IDMMDBc0029656
Metabolite Identification
Common NameUndecaprenyl diphosphate
DescriptionUndecaprenyl diphosphate belongs to the class of Polyprenyl Phosphates. These are prenol lipids in which the phosphate group is linked to one end of the polyprenol moiety. (inferred from compound structure)C55-isoprenyl pyrophosphate (undecaprenyl pyrophosphate) is an essential molecule involved in construction of the bacterial peptidoglycan cell wall. (WikiPedia)
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fd0c13f4988>


  Mrv0541 02231219092D          

 64 63  0  0  0  0            999 V2000
   26.9267   -8.8792    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.7586   -8.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9267   -8.0508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9336   -9.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5871   -8.8792    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.5871   -8.0508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4121   -8.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5871   -9.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0500   -8.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0830   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7975   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5119   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7975   -7.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6541   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396   -7.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183   -7.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2051   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -7.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3485   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0630   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6341   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6341   -7.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7775   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2064   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4919   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4919   -7.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6354   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0643   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7788   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3498   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3498   -7.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4932   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9222   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6367   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2077   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2077   -7.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3511   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7801   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4945   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0656   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0656   -7.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2090   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6379   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3524   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9235   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9235   -7.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0669   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4958   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2103   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7814   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7814   -7.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 33 30  1  0  0  0  0
 16 18  2  0  0  0  0
 33 34  1  0  0  0  0
 18 15  1  0  0  0  0
 32 35  1  0  0  0  0
  9  1  1  0  0  0  0
 18 19  1  0  0  0  0
 36 37  1  0  0  0  0
  1  2  1  0  0  0  0
 36 38  2  0  0  0  0
 38 35  1  0  0  0  0
 17 20  1  0  0  0  0
 38 39  1  0  0  0  0
 10 11  1  0  0  0  0
 37 40  1  0  0  0  0
  1  3  1  0  0  0  0
 21 22  1  0  0  0  0
 41 42  1  0  0  0  0
 10 12  2  0  0  0  0
 41 43  2  0  0  0  0
 43 40  1  0  0  0  0
 21 23  2  0  0  0  0
 43 44  1  0  0  0  0
 23 20  1  0  0  0  0
 42 45  1  0  0  0  0
  1  4  2  0  0  0  0
 23 24  1  0  0  0  0
 46 47  1  0  0  0  0
 12 13  1  0  0  0  0
 46 48  2  0  0  0  0
 48 45  1  0  0  0  0
 22 25  1  0  0  0  0
 48 49  1  0  0  0  0
  2  5  1  0  0  0  0
 47 50  1  0  0  0  0
 12 14  1  0  0  0  0
 26 27  1  0  0  0  0
 51 52  1  0  0  0  0
  5  6  1  0  0  0  0
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 53 50  1  0  0  0  0
 26 28  2  0  0  0  0
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 11 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 31 32  1  0  0  0  0
 61 62  1  0  0  0  0
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 63 60  1  0  0  0  0
 31 33  2  0  0  0  0
 63 64  1  0  0  0  0
 62  9  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fd0c13f4988>

HMDB0001469
     RDKit          3D
Undecaprenyl diphosphate
156155  0  0  0  0  0  0  0  0999 V2000
   15.1305    1.8789    3.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9466    1.7918    2.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3966    1.4446    2.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4009    2.0192    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9537    2.3650    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2917    1.2420    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8840    1.1543   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8141    2.3203   -1.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5058    0.0316   -1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0928   -0.0518   -2.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7976   -1.2591   -3.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3658   -1.4737   -3.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5044   -0.4509   -4.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8087   -2.6319   -3.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3900   -2.9501   -3.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5946   -3.3088   -2.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4053   -2.2918   -1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5021   -1.6367   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1491   -1.9029   -1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8299   -0.8947   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1009   -1.3547    1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411   -2.0422    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8446   -3.3834    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199   -1.5881    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3927   -2.3305    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568   -1.7150    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -0.4052    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127    0.8099    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457   -0.3080    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415    0.9202    0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403    1.4617   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721    0.5409   -0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943   -0.7971   -1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872    0.8862   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3284   -0.0441   -1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4184   -0.1900   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0032    1.1965   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5342    1.7956   -1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0091    1.7835    1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5658    3.1270    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7496    3.2030    2.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9287    2.4299    1.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5714    2.7349    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4724    1.4585    2.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6708    0.7405    1.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8662    0.9563    2.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0611    0.2481    2.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0459   -1.2248    2.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1568    0.9151    1.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3837    0.2837    1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5133    0.6175    2.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8260    0.0665    1.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9845    0.3906    2.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0461   -0.6725    0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4251   -1.1652    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8702   -0.6985   -0.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4210   -1.2816   -1.0171 P   0  0  0  0  0  5  0  0  0  0  0  0
  -21.4156   -0.4505   -0.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6054   -2.8934   -0.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8313   -1.0462   -2.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7006   -0.0016   -3.3240 P   0  0  0  0  0  5  0  0  0  0  0  0
  -19.4926    1.2455   -2.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0907    0.4703   -4.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2051   -0.8076   -3.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7922    2.9050    3.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2567    1.1849    3.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7506    1.5302    4.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5502    0.3569    2.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9425    2.0511    3.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8928    1.5926    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9700    1.9651    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5454    2.4498    2.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8567    3.3209    0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3739    0.2692    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1982    1.5128    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3526    3.1979   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2015    2.0441   -2.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8581    2.6001   -2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5587   -0.7984   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8026    0.8983   -3.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2294    0.0920   -2.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2114   -2.1367   -2.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3208   -1.2263   -4.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412   -0.9201   -5.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7146   -0.0541   -3.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1913    0.3727   -4.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4893   -3.3511   -2.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8883   -2.1255   -4.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3682   -3.8630   -4.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0780   -4.1984   -1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5759   -3.6369   -2.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4659   -1.9879   -1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5131   -1.8513    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4575   -0.5371   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3533   -2.3946   -1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for #<Metabolite:0x00007fd0c13f4988>


  Mrv0541 02231219092D          

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M  END
> <DATABASE_ID>
MMDBc0029656

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+

> <INCHI_KEY>
NTXGVHCCXVHYCL-RDQGWRCRSA-N

> <FORMULA>
C55H92O7P2

> <MOLECULAR_WEIGHT>
927.2623

> <EXACT_MASS>
926.631828322

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
114.76665829676878

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
9.29

> <JCHEM_LOGP>
16.894447260666666

> <ALOGPS_LOGS>
-6.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1843406094078315

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7672186885241006

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
287.15130000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
undecaprenyl pyrophosphate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007fd0c13f4988>

HMDB0001469
     RDKit          3D
Undecaprenyl diphosphate
156155  0  0  0  0  0  0  0  0999 V2000
   15.1305    1.8789    3.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9466    1.7918    2.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3966    1.4446    2.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4009    2.0192    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9537    2.3650    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2917    1.2420    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8840    1.1543   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8141    2.3203   -1.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5058    0.0316   -1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0928   -0.0518   -2.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7976   -1.2591   -3.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3658   -1.4737   -3.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5044   -0.4509   -4.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8087   -2.6319   -3.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3900   -2.9501   -3.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5946   -3.3088   -2.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4053   -2.2918   -1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5021   -1.6367   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1491   -1.9029   -1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8299   -0.8947   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1009   -1.3547    1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411   -2.0422    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8446   -3.3834    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199   -1.5881    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3927   -2.3305    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568   -1.7150    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -0.4052    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127    0.8099    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457   -0.3080    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415    0.9202    0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403    1.4617   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721    0.5409   -0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943   -0.7971   -1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872    0.8862   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3284   -0.0441   -1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4184   -0.1900   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0032    1.1965   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5342    1.7956   -1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0091    1.7835    1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5658    3.1270    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7496    3.2030    2.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9287    2.4299    1.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5714    2.7349    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4724    1.4585    2.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6708    0.7405    1.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8662    0.9563    2.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0611    0.2481    2.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0459   -1.2248    2.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1568    0.9151    1.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3837    0.2837    1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5133    0.6175    2.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8260    0.0665    1.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9845    0.3906    2.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0461   -0.6725    0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4251   -1.1652    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8702   -0.6985   -0.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4210   -1.2816   -1.0171 P   0  0  0  0  0  5  0  0  0  0  0  0
  -21.4156   -0.4505   -0.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6054   -2.8934   -0.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8313   -1.0462   -2.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7006   -0.0016   -3.3240 P   0  0  0  0  0  5  0  0  0  0  0  0
  -19.4926    1.2455   -2.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0907    0.4703   -4.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2051   -0.8076   -3.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7922    2.9050    3.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2567    1.1849    3.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7506    1.5302    4.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5502    0.3569    2.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9425    2.0511    3.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8928    1.5926    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9700    1.9651    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5454    2.4498    2.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8567    3.3209    0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3739    0.2692    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1982    1.5128    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3526    3.1979   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2015    2.0441   -2.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8581    2.6001   -2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5587   -0.7984   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8026    0.8983   -3.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2294    0.0920   -2.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2114   -2.1367   -2.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3208   -1.2263   -4.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412   -0.9201   -5.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7146   -0.0541   -3.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1913    0.3727   -4.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4893   -3.3511   -2.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8883   -2.1255   -4.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3682   -3.8630   -4.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0780   -4.1984   -1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5759   -3.6369   -2.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4659   -1.9879   -1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5131   -1.8513    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4575   -0.5371   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3533   -2.3946   -1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7331   -0.2984    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1683   -0.1267   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7154   -2.0292    1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9231   -0.4591    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3505   -4.1729    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8951   -3.7733    0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3803   -3.2753   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5755   -0.6518    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7962   -2.5214    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -3.3809    0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281   -1.5949   -0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6488   -2.4836   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761    1.7014    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795    0.6396    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932    0.9953    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854   -1.2498    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461    1.7505    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031    0.7852    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409    1.8183   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050    2.3654    0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025   -1.6286   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697   -0.8399   -2.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594   -0.8071   -1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434    1.8570   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174   -1.0810   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039    0.2669   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272   -0.5251    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1840   -0.9096   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8776    1.0024   -2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2471    2.5972   -1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283    2.2297   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700    1.2045    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7489    3.7102    1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1110    4.2590    2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6426    3.0144    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0885    3.6256    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0486    2.0166    2.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6996    0.4857    3.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3059   -1.4825    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.4560   -0.1760   -3.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
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 28110  1  0
 29111  1  0
 30112  1  0
 30113  1  0
 31114  1  0
 31115  1  0
 33116  1  0
 33117  1  0
 33118  1  0
 34119  1  0
 35120  1  0
 35121  1  0
 36122  1  0
 36123  1  0
 38124  1  0
 38125  1  0
 38126  1  0
 39127  1  0
 40128  1  0
 40129  1  0
 41130  1  0
 41131  1  0
 43132  1  0
 43133  1  0
 43134  1  0
 44135  1  0
 45136  1  0
 45137  1  0
 46138  1  0
 46139  1  0
 48140  1  0
 48141  1  0
 48142  1  0
 49143  1  0
 50144  1  0
 50145  1  0
 51146  1  0
 51147  1  0
 53148  1  0
 53149  1  0
 53150  1  0
 54151  1  0
 55152  1  0
 55153  1  0
 59154  1  0
 63155  1  0
 64156  1  0
M  END
Download

PDB for #<Metabolite:0x00007fd0c13f4988>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  P   UNK     0      50.263 -16.575   0.000  0.00  0.00           P+0
HETATM    2  O   UNK     0      51.816 -16.575   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      50.263 -15.028   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      50.276 -18.121   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0      53.363 -16.575   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0      53.363 -15.028   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      54.903 -16.575   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      53.363 -18.121   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      48.627 -16.551   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -7.622 -16.442   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.288 -15.672   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.955 -15.672   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.289 -16.442   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.955 -14.132   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.954 -16.442   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.287 -16.442   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.953 -15.672   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.621 -15.672   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.621 -14.132   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.380 -16.442   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.048 -16.442   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.381 -15.672   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.714 -15.672   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.714 -14.132   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.715 -16.442   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.382 -16.442   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.716 -15.672   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.049 -15.672   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.049 -14.132   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.050 -16.442   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.717 -16.442   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.051 -15.672   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.384 -15.672   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.384 -14.132   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.385 -16.442   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.052 -16.442   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.386 -15.672   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.718 -15.672   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.718 -14.132   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.719 -16.442   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.387 -16.442   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.720 -15.672   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      23.053 -15.672   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.053 -14.132   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      27.054 -16.442   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      29.721 -16.442   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      31.055 -15.672   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      28.388 -15.672   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      28.388 -14.132   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      32.389 -16.442   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      35.056 -16.442   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      36.390 -15.672   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      33.722 -15.672   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      33.722 -14.132   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      37.723 -16.442   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      40.391 -16.442   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      41.724 -15.672   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      39.057 -15.672   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      39.057 -14.132   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      43.058 -16.442   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      45.725 -16.442   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      47.059 -15.672   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      44.392 -15.672   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      44.392 -14.132   0.000  0.00  0.00           C+0
CONECT    1    9    2    3    4                                             
CONECT    2    1    5                                                       
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    2    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    1   62                                                       
CONECT   10   11   12                                                       
CONECT   11   10   15                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   18   11                                                       
CONECT   16   18   17                                                       
CONECT   17   20   16                                                       
CONECT   18   16   15   19                                                  
CONECT   19   18                                                            
CONECT   20   17   23                                                       
CONECT   21   22   23                                                       
CONECT   22   21   25                                                       
CONECT   23   21   20   24                                                  
CONECT   24   23                                                            
CONECT   25   22   28                                                       
CONECT   26   27   28                                                       
CONECT   27   26   30                                                       
CONECT   28   26   25   29                                                  
CONECT   29   28                                                            
CONECT   30   33   27                                                       
CONECT   31   32   33                                                       
CONECT   32   35   31                                                       
CONECT   33   30   34   31                                                  
CONECT   34   33                                                            
CONECT   35   32   38                                                       
CONECT   36   37   38                                                       
CONECT   37   36   40                                                       
CONECT   38   36   35   39                                                  
CONECT   39   38                                                            
CONECT   40   37   43                                                       
CONECT   41   42   43                                                       
CONECT   42   41   45                                                       
CONECT   43   41   40   44                                                  
CONECT   44   43                                                            
CONECT   45   42   48                                                       
CONECT   46   47   48                                                       
CONECT   47   46   50                                                       
CONECT   48   46   45   49                                                  
CONECT   49   48                                                            
CONECT   50   47   53                                                       
CONECT   51   52   53                                                       
CONECT   52   51   55                                                       
CONECT   53   51   50   54                                                  
CONECT   54   53                                                            
CONECT   55   52   58                                                       
CONECT   56   57   58                                                       
CONECT   57   56   60                                                       
CONECT   58   56   55   59                                                  
CONECT   59   58                                                            
CONECT   60   57   63                                                       
CONECT   61   62   63                                                       
CONECT   62   61    9                                                       
CONECT   63   61   60   64                                                  
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  126    0
END
Download

3D PDB for #<Metabolite:0x00007fd0c13f4988>

COMPND    HMDB0001469
HETATM    1  C1  UNL     1      15.130   1.879   3.679  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.947   1.792   2.450  1.00  0.00           C  
HETATM    3  C3  UNL     1      17.397   1.445   2.515  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.401   2.019   1.258  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.954   2.365   1.175  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.292   1.242   0.380  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.884   1.154  -0.976  1.00  0.00           C  
HETATM    8  C8  UNL     1      13.814   2.320  -1.920  1.00  0.00           C  
HETATM    9  C9  UNL     1      14.506   0.032  -1.372  1.00  0.00           C  
HETATM   10  C10 UNL     1      15.093  -0.052  -2.718  1.00  0.00           C  
HETATM   11  C11 UNL     1      14.798  -1.259  -3.517  1.00  0.00           C  
HETATM   12  C12 UNL     1      13.366  -1.474  -3.773  1.00  0.00           C  
HETATM   13  C13 UNL     1      12.504  -0.451  -4.459  1.00  0.00           C  
HETATM   14  C14 UNL     1      12.809  -2.632  -3.375  1.00  0.00           C  
HETATM   15  C15 UNL     1      11.390  -2.950  -3.588  1.00  0.00           C  
HETATM   16  C16 UNL     1      10.595  -3.309  -2.394  1.00  0.00           C  
HETATM   17  C17 UNL     1      10.405  -2.292  -1.360  1.00  0.00           C  
HETATM   18  C18 UNL     1      11.502  -1.637  -0.639  1.00  0.00           C  
HETATM   19  C19 UNL     1       9.149  -1.903  -1.032  1.00  0.00           C  
HETATM   20  C20 UNL     1       8.830  -0.895  -0.013  1.00  0.00           C  
HETATM   21  C21 UNL     1       8.101  -1.355   1.193  1.00  0.00           C  
HETATM   22  C22 UNL     1       6.841  -2.042   0.923  1.00  0.00           C  
HETATM   23  C23 UNL     1       6.845  -3.383   0.259  1.00  0.00           C  
HETATM   24  C24 UNL     1       5.620  -1.588   1.283  1.00  0.00           C  
HETATM   25  C25 UNL     1       4.393  -2.330   0.982  1.00  0.00           C  
HETATM   26  C26 UNL     1       3.457  -1.715   0.010  1.00  0.00           C  
HETATM   27  C27 UNL     1       2.884  -0.405   0.355  1.00  0.00           C  
HETATM   28  C28 UNL     1       3.713   0.810   0.565  1.00  0.00           C  
HETATM   29  C29 UNL     1       1.546  -0.308   0.464  1.00  0.00           C  
HETATM   30  C30 UNL     1       0.842   0.920   0.795  1.00  0.00           C  
HETATM   31  C31 UNL     1       0.040   1.462  -0.350  1.00  0.00           C  
HETATM   32  C32 UNL     1      -0.972   0.541  -0.834  1.00  0.00           C  
HETATM   33  C33 UNL     1      -0.694  -0.797  -1.479  1.00  0.00           C  
HETATM   34  C34 UNL     1      -2.287   0.886  -0.788  1.00  0.00           C  
HETATM   35  C35 UNL     1      -3.328  -0.044  -1.273  1.00  0.00           C  
HETATM   36  C36 UNL     1      -4.418  -0.190  -0.229  1.00  0.00           C  
HETATM   37  C37 UNL     1      -5.003   1.197  -0.062  1.00  0.00           C  
HETATM   38  C38 UNL     1      -5.534   1.796  -1.305  1.00  0.00           C  
HETATM   39  C39 UNL     1      -5.009   1.784   1.107  1.00  0.00           C  
HETATM   40  C40 UNL     1      -5.566   3.127   1.302  1.00  0.00           C  
HETATM   41  C41 UNL     1      -6.750   3.203   2.222  1.00  0.00           C  
HETATM   42  C42 UNL     1      -7.929   2.430   1.778  1.00  0.00           C  
HETATM   43  C43 UNL     1      -8.571   2.735   0.468  1.00  0.00           C  
HETATM   44  C44 UNL     1      -8.472   1.458   2.498  1.00  0.00           C  
HETATM   45  C45 UNL     1      -9.671   0.741   1.945  1.00  0.00           C  
HETATM   46  C46 UNL     1     -10.866   0.956   2.829  1.00  0.00           C  
HETATM   47  C47 UNL     1     -12.061   0.248   2.267  1.00  0.00           C  
HETATM   48  C48 UNL     1     -12.046  -1.225   2.091  1.00  0.00           C  
HETATM   49  C49 UNL     1     -13.157   0.915   1.916  1.00  0.00           C  
HETATM   50  C50 UNL     1     -14.384   0.284   1.350  1.00  0.00           C  
HETATM   51  C51 UNL     1     -15.513   0.618   2.268  1.00  0.00           C  
HETATM   52  C52 UNL     1     -16.826   0.066   1.861  1.00  0.00           C  
HETATM   53  C53 UNL     1     -17.984   0.391   2.746  1.00  0.00           C  
HETATM   54  C54 UNL     1     -17.046  -0.673   0.796  1.00  0.00           C  
HETATM   55  C55 UNL     1     -18.425  -1.165   0.499  1.00  0.00           C  
HETATM   56  O1  UNL     1     -18.870  -0.698  -0.740  1.00  0.00           O  
HETATM   57  P1  UNL     1     -20.421  -1.282  -1.017  1.00  0.00           P  
HETATM   58  O2  UNL     1     -21.416  -0.450  -0.201  1.00  0.00           O  
HETATM   59  O3  UNL     1     -20.605  -2.893  -0.545  1.00  0.00           O  
HETATM   60  O4  UNL     1     -20.831  -1.046  -2.634  1.00  0.00           O  
HETATM   61  P2  UNL     1     -19.701  -0.002  -3.324  1.00  0.00           P  
HETATM   62  O5  UNL     1     -19.493   1.246  -2.477  1.00  0.00           O  
HETATM   63  O6  UNL     1     -20.091   0.470  -4.878  1.00  0.00           O  
HETATM   64  O7  UNL     1     -18.205  -0.808  -3.382  1.00  0.00           O  
HETATM   65  H1  UNL     1      14.792   2.905   3.923  1.00  0.00           H  
HETATM   66  H2  UNL     1      14.257   1.185   3.645  1.00  0.00           H  
HETATM   67  H3  UNL     1      15.751   1.530   4.544  1.00  0.00           H  
HETATM   68  H4  UNL     1      17.550   0.357   2.770  1.00  0.00           H  
HETATM   69  H5  UNL     1      17.943   2.051   3.281  1.00  0.00           H  
HETATM   70  H6  UNL     1      17.893   1.593   1.536  1.00  0.00           H  
HETATM   71  H7  UNL     1      15.970   1.965   0.356  1.00  0.00           H  
HETATM   72  H8  UNL     1      13.545   2.450   2.188  1.00  0.00           H  
HETATM   73  H9  UNL     1      13.857   3.321   0.606  1.00  0.00           H  
HETATM   74  H10 UNL     1      13.374   0.269   0.889  1.00  0.00           H  
HETATM   75  H11 UNL     1      12.198   1.513   0.299  1.00  0.00           H  
HETATM   76  H12 UNL     1      13.353   3.198  -1.381  1.00  0.00           H  
HETATM   77  H13 UNL     1      13.201   2.044  -2.795  1.00  0.00           H  
HETATM   78  H14 UNL     1      14.858   2.600  -2.211  1.00  0.00           H  
HETATM   79  H15 UNL     1      14.559  -0.798  -0.673  1.00  0.00           H  
HETATM   80  H16 UNL     1      14.803   0.898  -3.270  1.00  0.00           H  
HETATM   81  H17 UNL     1      16.229   0.092  -2.626  1.00  0.00           H  
HETATM   82  H18 UNL     1      15.211  -2.137  -2.932  1.00  0.00           H  
HETATM   83  H19 UNL     1      15.321  -1.226  -4.517  1.00  0.00           H  
HETATM   84  H20 UNL     1      12.141  -0.920  -5.408  1.00  0.00           H  
HETATM   85  H21 UNL     1      11.715  -0.054  -3.823  1.00  0.00           H  
HETATM   86  H22 UNL     1      13.191   0.373  -4.790  1.00  0.00           H  
HETATM   87  H23 UNL     1      13.489  -3.351  -2.869  1.00  0.00           H  
HETATM   88  H24 UNL     1      10.888  -2.126  -4.185  1.00  0.00           H  
HETATM   89  H25 UNL     1      11.368  -3.863  -4.265  1.00  0.00           H  
HETATM   90  H26 UNL     1      11.078  -4.198  -1.882  1.00  0.00           H  
HETATM   91  H27 UNL     1       9.576  -3.637  -2.765  1.00  0.00           H  
HETATM   92  H28 UNL     1      12.466  -1.988  -1.045  1.00  0.00           H  
HETATM   93  H29 UNL     1      11.513  -1.851   0.448  1.00  0.00           H  
HETATM   94  H30 UNL     1      11.457  -0.537  -0.810  1.00  0.00           H  
HETATM   95  H31 UNL     1       8.353  -2.395  -1.627  1.00  0.00           H  
HETATM   96  H32 UNL     1       9.733  -0.298   0.280  1.00  0.00           H  
HETATM   97  H33 UNL     1       8.168  -0.127  -0.514  1.00  0.00           H  
HETATM   98  H34 UNL     1       8.715  -2.029   1.841  1.00  0.00           H  
HETATM   99  H35 UNL     1       7.923  -0.459   1.837  1.00  0.00           H  
HETATM  100  H36 UNL     1       6.350  -4.173   0.885  1.00  0.00           H  
HETATM  101  H37 UNL     1       7.895  -3.773   0.144  1.00  0.00           H  
HETATM  102  H38 UNL     1       6.380  -3.275  -0.727  1.00  0.00           H  
HETATM  103  H39 UNL     1       5.576  -0.652   1.817  1.00  0.00           H  
HETATM  104  H40 UNL     1       3.796  -2.521   1.936  1.00  0.00           H  
HETATM  105  H41 UNL     1       4.579  -3.381   0.617  1.00  0.00           H  
HETATM  106  H42 UNL     1       3.928  -1.595  -1.000  1.00  0.00           H  
HETATM  107  H43 UNL     1       2.649  -2.484  -0.183  1.00  0.00           H  
HETATM  108  H44 UNL     1       3.276   1.701   0.053  1.00  0.00           H  
HETATM  109  H45 UNL     1       4.679   0.640   0.037  1.00  0.00           H  
HETATM  110  H46 UNL     1       3.893   0.995   1.634  1.00  0.00           H  
HETATM  111  H47 UNL     1       0.985  -1.250   0.315  1.00  0.00           H  
HETATM  112  H48 UNL     1       1.546   1.750   1.103  1.00  0.00           H  
HETATM  113  H49 UNL     1       0.203   0.785   1.706  1.00  0.00           H  
HETATM  114  H50 UNL     1       0.741   1.818  -1.150  1.00  0.00           H  
HETATM  115  H51 UNL     1      -0.505   2.365   0.072  1.00  0.00           H  
HETATM  116  H52 UNL     1      -1.002  -1.629  -0.863  1.00  0.00           H  
HETATM  117  H53 UNL     1      -1.270  -0.840  -2.465  1.00  0.00           H  
HETATM  118  H54 UNL     1       0.359  -0.807  -1.816  1.00  0.00           H  
HETATM  119  H55 UNL     1      -2.543   1.857  -0.386  1.00  0.00           H  
HETATM  120  H56 UNL     1      -2.917  -1.081  -1.393  1.00  0.00           H  
HETATM  121  H57 UNL     1      -3.804   0.267  -2.217  1.00  0.00           H  
HETATM  122  H58 UNL     1      -4.027  -0.525   0.753  1.00  0.00           H  
HETATM  123  H59 UNL     1      -5.184  -0.910  -0.576  1.00  0.00           H  
HETATM  124  H60 UNL     1      -5.878   1.002  -2.033  1.00  0.00           H  
HETATM  125  H61 UNL     1      -6.247   2.597  -1.199  1.00  0.00           H  
HETATM  126  H62 UNL     1      -4.628   2.230  -1.830  1.00  0.00           H  
HETATM  127  H63 UNL     1      -4.570   1.205   1.935  1.00  0.00           H  
HETATM  128  H64 UNL     1      -4.749   3.710   1.843  1.00  0.00           H  
HETATM  129  H65 UNL     1      -5.703   3.697   0.372  1.00  0.00           H  
HETATM  130  H66 UNL     1      -6.471   2.895   3.255  1.00  0.00           H  
HETATM  131  H67 UNL     1      -7.111   4.259   2.346  1.00  0.00           H  
HETATM  132  H68 UNL     1      -9.643   3.014   0.645  1.00  0.00           H  
HETATM  133  H69 UNL     1      -8.088   3.626   0.020  1.00  0.00           H  
HETATM  134  H70 UNL     1      -8.474   1.907  -0.255  1.00  0.00           H  
HETATM  135  H71 UNL     1      -8.080   1.182   3.451  1.00  0.00           H  
HETATM  136  H72 UNL     1      -9.855   0.960   0.894  1.00  0.00           H  
HETATM  137  H73 UNL     1      -9.411  -0.352   2.017  1.00  0.00           H  
HETATM  138  H74 UNL     1     -11.049   2.017   2.995  1.00  0.00           H  
HETATM  139  H75 UNL     1     -10.700   0.486   3.828  1.00  0.00           H  
HETATM  140  H76 UNL     1     -12.306  -1.483   1.025  1.00  0.00           H  
HETATM  141  H77 UNL     1     -11.015  -1.641   2.231  1.00  0.00           H  
HETATM  142  H78 UNL     1     -12.696  -1.748   2.806  1.00  0.00           H  
HETATM  143  H79 UNL     1     -13.136   1.986   2.063  1.00  0.00           H  
HETATM  144  H80 UNL     1     -14.581   0.829   0.387  1.00  0.00           H  
HETATM  145  H81 UNL     1     -14.259  -0.782   1.154  1.00  0.00           H  
HETATM  146  H82 UNL     1     -15.303   0.192   3.294  1.00  0.00           H  
HETATM  147  H83 UNL     1     -15.548   1.721   2.417  1.00  0.00           H  
HETATM  148  H84 UNL     1     -18.781   0.953   2.233  1.00  0.00           H  
HETATM  149  H85 UNL     1     -17.692   0.982   3.640  1.00  0.00           H  
HETATM  150  H86 UNL     1     -18.373  -0.599   3.102  1.00  0.00           H  
HETATM  151  H87 UNL     1     -16.220  -0.902   0.159  1.00  0.00           H  
HETATM  152  H88 UNL     1     -18.481  -2.270   0.554  1.00  0.00           H  
HETATM  153  H89 UNL     1     -19.152  -0.788   1.246  1.00  0.00           H  
HETATM  154  H90 UNL     1     -21.298  -2.988   0.157  1.00  0.00           H  
HETATM  155  H91 UNL     1     -20.967   0.142  -5.155  1.00  0.00           H  
HETATM  156  H92 UNL     1     -17.456  -0.176  -3.518  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3    4    4
CONECT    3   68   69   70
CONECT    4    5   71
CONECT    5    6   72   73
CONECT    6    7   74   75
CONECT    7    8    9    9
CONECT    8   76   77   78
CONECT    9   10   79
CONECT   10   11   80   81
CONECT   11   12   82   83
CONECT   12   13   14   14
CONECT   13   84   85   86
CONECT   14   15   87
CONECT   15   16   88   89
CONECT   16   17   90   91
CONECT   17   18   19   19
CONECT   18   92   93   94
CONECT   19   20   95
CONECT   20   21   96   97
CONECT   21   22   98   99
CONECT   22   23   24   24
CONECT   23  100  101  102
CONECT   24   25  103
CONECT   25   26  104  105
CONECT   26   27  106  107
CONECT   27   28   29   29
CONECT   28  108  109  110
CONECT   29   30  111
CONECT   30   31  112  113
CONECT   31   32  114  115
CONECT   32   33   34   34
CONECT   33  116  117  118
CONECT   34   35  119
CONECT   35   36  120  121
CONECT   36   37  122  123
CONECT   37   38   39   39
CONECT   38  124  125  126
CONECT   39   40  127
CONECT   40   41  128  129
CONECT   41   42  130  131
CONECT   42   43   44   44
CONECT   43  132  133  134
CONECT   44   45  135
CONECT   45   46  136  137
CONECT   46   47  138  139
CONECT   47   48   49   49
CONECT   48  140  141  142
CONECT   49   50  143
CONECT   50   51  144  145
CONECT   51   52  146  147
CONECT   52   53   54   54
CONECT   53  148  149  150
CONECT   54   55  151
CONECT   55   56  152  153
CONECT   56   57
CONECT   57   58   58   59   60
CONECT   59  154
CONECT   60   61
CONECT   61   62   62   63   64
CONECT   63  155
CONECT   64  156
END
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SMILES for #<Metabolite:0x00007fd0c13f4988>

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O
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INCHI for #<Metabolite:0x00007fd0c13f4988>

InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+
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Synonyms
ValueSource
Diphosphoric acid, mono(3,7,11,15,19,23,27,31,35,39,43-undecamethyl-2,6,10,14,18,22,26,30,34,38,42-tetratetracontaundecaenyl) esterChEBI
Undecaprenyl pyrophosphateChEBI
UndPPChEBI
Diphosphate, mono(3,7,11,15,19,23,27,31,35,39,43-undecamethyl-2,6,10,14,18,22,26,30,34,38,42-tetratetracontaundecaenyl) esterGenerator
Undecaprenyl pyrophosphoric acidGenerator
Undecaprenyl diphosphoric acidGenerator
Bactoprenyl pyrophosphateHMDB
Diphosphoric acid mono(3,7,11,15,19,23,27,31,35,39,43-undecamethyl-2,6,10,14,18,22,26,30,34,38,42-tetratetracontaundecaenyl) esterHMDB
Undecaprenyl-PPHMDB
UPPHMDB
Molecular FormulaC55H92O7P2
Average Mass927.2623
Monoisotopic Mass926.631828322
IUPAC Name{[hydroxy({[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy})phosphoryl]oxy}phosphonic acid
Traditional Nameundecaprenyl pyrophosphate
CAS Registry Number23-13-2
SMILES
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O
InChI Identifier
InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+
InChI KeyNTXGVHCCXVHYCL-RDQGWRCRSA-N