MiMeDB: Showing metabocard for dodecaprenyl diphosphate (MMDBc0033071)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:33:29 UTC

Update Date

2024-04-30 19:59:56 UTC

Metabolite ID

MMDBc0033071

Metabolite Identification

Common Name

dodecaprenyl diphosphate

Description

Dodecaprenyl diphosphate is a polyisoprenoid, which contains multiple isoprene units. It is an intermediate in tridecaprenyl diphosphate, menaquinone-12 (vitamin K2)and linoleate biosynthesis. Dodecaprenyl diphosphate is converted. from undecaprenyl diphosphate and is converted to tridecaprenyl diphosphate via the enzyme solanesyl-diphosphate synthase (EC 2.5.1.11).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652311192105332D          

 80 79  0  0  0  0            999 V2000
    3.7125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    7.8592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625    9.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   10.7171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8625   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8625   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5125   12.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5125   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3375   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3375   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5750   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9875   13.5749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9875   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8125   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2250   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8125   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0500   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4625   15.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.4625   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2875   16.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7000   17.1473    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.9855   17.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4145   16.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1125   17.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9375   17.8618    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.7625   17.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9375   18.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9375   17.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  4  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  4  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  4  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  4  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  4  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  4  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  4  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  4  0  0  0
 47 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  4  0  0  0
 53 55  2  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  4  0  0  0
 59 61  2  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
 65 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 69 72  2  0  0  0  0
  2 73  2  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  2  0  0  0  0
 78 79  1  0  0  0  0
 78 80  1  0  0  0  0
M  END


  Mrv1652311192105332D          

 80 79  0  0  0  0            999 V2000
    3.7125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    7.8592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625    9.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   10.7171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8625   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8625   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5125   12.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5125   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3375   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3375   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5750   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9875   13.5749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9875   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8125   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2250   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8125   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0500   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4625   15.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.4625   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2875   16.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7000   17.1473    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.9855   17.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4145   16.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1125   17.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9375   17.8618    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.7625   17.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9375   18.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9375   17.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  4  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  4  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  4  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  4  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  4  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  4  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  4  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  4  0  0  0
 47 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  4  0  0  0
 53 55  2  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  4  0  0  0
 59 61  2  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
 65 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 69 72  2  0  0  0  0
  2 73  2  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  2  0  0  0  0
 78 79  1  0  0  0  0
 78 80  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033071

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C60H100O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,64,65)(H2,61,62,63)

> <INCHI_KEY>
WURMRKUXTPWSRM-UHFFFAOYSA-N

> <FORMULA>
C60H100O7P2

> <MOLECULAR_WEIGHT>
995.401

> <EXACT_MASS>
994.694429556

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
169

> <JCHEM_AVERAGE_POLARIZABILITY>
124.36402171751395

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[(3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-yl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
9.58

> <JCHEM_LOGP>
18.554161535666665

> <ALOGPS_LOGS>
-6.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2043406094078315

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7672186885241006

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
310.95390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecaprenyl diphosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-NOV-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-NOV-21         0                                  
HETATM    1  H   UNK     0       6.930   1.334   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.470   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0      11.550   4.001   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.090   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      16.170   6.668   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.710  12.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      20.790   9.336   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.330  14.670   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.640  13.337   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0      25.410  12.003   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.950  14.670   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.950  17.338   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.260  16.004   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0      30.030  14.670   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      31.570  17.338   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      31.570  20.005   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      33.880  18.672   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0      34.650  17.338   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      36.190  20.005   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      36.960  21.339   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      36.190  22.673   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      38.500  21.339   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0      39.270  20.005   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0      39.270  22.673   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      40.810  22.673   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      41.580  24.006   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      40.810  25.340   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      43.120  24.006   0.000  0.00  0.00           C+0
HETATM   50  H   UNK     0      43.890  22.673   0.000  0.00  0.00           H+0
HETATM   51  C   UNK     0      43.890  25.340   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      45.430  25.340   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      46.200  26.674   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      45.430  28.007   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      47.740  26.674   0.000  0.00  0.00           C+0
HETATM   56  H   UNK     0      48.510  25.340   0.000  0.00  0.00           H+0
HETATM   57  C   UNK     0      48.510  28.007   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      50.050  28.007   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      50.820  29.341   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      50.050  30.675   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      52.360  29.341   0.000  0.00  0.00           C+0
HETATM   62  H   UNK     0      53.130  28.007   0.000  0.00  0.00           H+0
HETATM   63  C   UNK     0      53.130  30.675   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      54.670  30.675   0.000  0.00  0.00           O+0
HETATM   65  P   UNK     0      55.440  32.008   0.000  0.00  0.00           P+0
HETATM   66  O   UNK     0      54.106  32.778   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      56.774  31.238   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      56.210  33.342   0.000  0.00  0.00           O+0
HETATM   69  P   UNK     0      57.750  33.342   0.000  0.00  0.00           P+0
HETATM   70  O   UNK     0      59.290  33.342   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      57.750  34.882   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      57.750  31.802   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   73                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   67   68                                             
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   65   69                                                       
CONECT   69   68   70   71   72                                             
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   69                                                            
CONECT   73    2   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  158    0
END

Synonyms

Value	Source
Dodecaprenyl diphosphoric acid	Generator

Molecular Formula

C₆₀H₁₀₀O₇P₂

Average Mass

995.401

Monoisotopic Mass

994.694429556

IUPAC Name

({[(3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-yl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

Traditional Name

dodecaprenyl diphosphate

CAS Registry Number

Not Available

SMILES

[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C

InChI Identifier

InChI=1S/C60H100O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,64,65)(H2,61,62,63)

InChI Key

WURMRKUXTPWSRM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bactoprenol diphosphates. These are polyprenyl compounds consisting of a diphosphate group substituted by a bactoprenyl moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Bactoprenol diphosphates

Alternative Parents

Substituents

Polyterpenoid
Bactoprenol diphosphate
Polyprenyl diphosphate
Polyprenyl monophosphate
Organic pyrophosphate
Isoprenoid phosphate
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

polyprenol diphosphate (CHEBI:53041 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00038 g/L	ALOGPS
logP	9.58	ALOGPS
logP	18.55	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	310.95 m³·mol⁻¹	ChemAxon
Polarizability	124.36 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23107119

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57250072

PDB ID

Not Available

ChEBI ID

53041

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
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Showing metabocard for dodecaprenyl diphosphate (MMDBc0033071)

MOL for #<Metabolite:0x00007feca57ec810>

3D MOL for #<Metabolite:0x00007feca57ec810>

3D SDF for #<Metabolite:0x00007feca57ec810>

3D-SDF for #<Metabolite:0x00007feca57ec810>

PDB for #<Metabolite:0x00007feca57ec810>

3D PDB for #<Metabolite:0x00007feca57ec810>

SMILES for #<Metabolite:0x00007feca57ec810>

INCHI for #<Metabolite:0x00007feca57ec810>

Structure for #<Metabolite:0x00007feca57ec810>

3D Structure for #<Metabolite:0x00007feca57ec810>