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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 01:23:04 UTC

Update Date

2022-03-07 03:17:45 UTC

HMDB ID

HMDB0060469

Secondary Accession Numbers

HMDB60469

Metabolite Identification

Common Name

Dehydrodolichol diphosphate

Description

Dehydrodolichol diphosphate belongs to the class of organic compounds known as polyprenyl diphosphates. These are prenol lipids in which the diphosphate group is linked to one end of the polyprenol moiety. Dehydrodolichol diphosphate is a moderately acidic compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652303082008072D          

 34 33  0  0  0  0            999 V2000
    1.2375  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    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
    2.4750   -2.8579    0.0000 C   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   -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
    1.2375    0.7145    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
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.8579    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END

HMDB0060469
     RDKit          3D
Dehydrodolichol diphosphate
 78 77  0  0  0  0  0  0  0  0999 V2000
    9.2557    2.1625    1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5834    1.8873   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9435    2.1884   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6759    1.3792   -0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3203    1.0826   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679   -0.4006   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7194   -0.7535   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740   -0.5118    1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489   -1.2848   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855   -1.6411   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349   -0.8806   -1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   -1.2618   -0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426   -2.6655   -0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -0.2850   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283   -0.3631    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6441   -1.6340    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944   -1.3793    1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269   -0.6963    2.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710   -1.7436    0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262   -2.4126   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212   -1.5121   -1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695   -0.2230   -1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1344   -0.1727   -2.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0113    0.8919   -1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3000    0.9901   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1375    1.5782    0.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6379    1.6878    1.4656 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.3835    1.8013    2.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4457    0.2270    1.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5271    3.0147    0.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7487    2.6259   -0.1183 P   0  0  0  0  0  5  0  0  0  0  0  0
  -11.0637    3.0680    0.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5489    3.4560   -1.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8380    0.9558   -0.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0965    2.6579    1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9464    1.2412    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4036    2.8768    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5145    1.2518   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4836    2.8388    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8540    2.7659   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9047    1.1727   -1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766    1.3119    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5830    1.6538   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1720   -0.6208   -1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8358   -0.9339    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064   -1.4316    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320   -0.0618    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931    0.1607    1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357   -1.4485   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101   -1.5182    0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -2.7201   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608    0.1904   -1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585   -1.2014   -2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028   -2.8055   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229   -3.1843    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418   -3.2278   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503    0.7511   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357    0.0870    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    0.3908    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956   -2.1876    1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404   -2.3118   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676    0.4015    2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -0.9418    3.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390   -1.0655    3.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0217   -1.5116    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3441   -2.7306   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794   -3.3223   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0757   -1.5264   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1439   -2.0489   -2.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723   -0.2039   -3.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574    0.7918   -2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228   -1.0453   -2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4905    1.8690   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9662    0.1500   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8707    1.8046   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8486   -0.4962    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9857    4.2667   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4641    0.7361   -1.2355 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 18 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 23 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 29 76  1  0
 33 77  1  0
 34 78  1  0
M  END


  Mrv1652303082008072D          

 34 33  0  0  0  0            999 V2000
    1.2375  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    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
    2.4750   -2.8579    0.0000 C   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   -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
    1.2375    0.7145    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
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.8579    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060469

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\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/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/b22-13+,23-15+,24-17-,25-19-

> <INCHI_KEY>
JMVSBFJBMXQNJW-PSTDWBAXSA-N

> <FORMULA>
C25H44O7P2

> <MOLECULAR_WEIGHT>
518.5602

> <EXACT_MASS>
518.256226786

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.97927373605387

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl]oxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
6.936161610666666

> <ALOGPS_LOGS>
-5.63

> <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>
113.28999999999999

> <JCHEM_REFRACTIVITY>
144.33570000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dehydrodolichyl diphosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060469
     RDKit          3D
Dehydrodolichol diphosphate
 78 77  0  0  0  0  0  0  0  0999 V2000
    9.2557    2.1625    1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5834    1.8873   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9435    2.1884   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6759    1.3792   -0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3203    1.0826   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679   -0.4006   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7194   -0.7535   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740   -0.5118    1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489   -1.2848   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855   -1.6411   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349   -0.8806   -1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   -1.2618   -0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426   -2.6655   -0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -0.2850   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283   -0.3631    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6441   -1.6340    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944   -1.3793    1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269   -0.6963    2.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710   -1.7436    0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262   -2.4126   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212   -1.5121   -1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695   -0.2230   -1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1344   -0.1727   -2.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0113    0.8919   -1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3000    0.9901   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1375    1.5782    0.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6379    1.6878    1.4656 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.3835    1.8013    2.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4457    0.2270    1.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5271    3.0147    0.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7487    2.6259   -0.1183 P   0  0  0  0  0  5  0  0  0  0  0  0
  -11.0637    3.0680    0.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5489    3.4560   -1.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8380    0.9558   -0.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0965    2.6579    1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9464    1.2412    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4036    2.8768    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5145    1.2518   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4836    2.8388    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8540    2.7659   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9047    1.1727   -1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766    1.3119    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5830    1.6538   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1720   -0.6208   -1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8358   -0.9339    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064   -1.4316    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320   -0.0618    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931    0.1607    1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357   -1.4485   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101   -1.5182    0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -2.7201   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608    0.1904   -1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585   -1.2014   -2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028   -2.8055   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229   -3.1843    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418   -3.2278   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503    0.7511   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357    0.0870    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    0.3908    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956   -2.1876    1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404   -2.3118   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676    0.4015    2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -0.9418    3.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390   -1.0655    3.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0217   -1.5116    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3441   -2.7306   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794   -3.3223   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0757   -1.5264   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1439   -2.0489   -2.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723   -0.2039   -3.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574    0.7918   -2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228   -1.0453   -2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4905    1.8690   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9662    0.1500   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8707    1.8046   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8486   -0.4962    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9857    4.2667   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4641    0.7361   -1.2355 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 18 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 23 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 29 76  1  0
 33 77  1  0
 34 78  1  0
M  END

HEADER    PROTEIN                                 08-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-MAR-20         0                                  
HETATM    1  C   UNK     0       2.310 -20.005   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540 -18.672   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000 -18.672   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310 -17.338   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540 -16.004   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310 -14.671   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540 -13.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000 -13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.310 -12.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.540 -10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.310  -9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.540  -8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.310  -6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.540  -5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.310  -4.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0      -0.770  -4.001   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0      -2.104  -3.231   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.564  -4.771   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.540  -5.335   0.000  0.00  0.00           O+0
HETATM   31  P   UNK     0      -3.080  -5.335   0.000  0.00  0.00           P+0
HETATM   32  O   UNK     0      -4.620  -5.335   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -3.080  -3.795   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -3.080  -6.875   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

COMPND    HMDB0060469
HETATM    1  C1  UNL     1       9.256   2.162   1.326  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.583   1.887  -0.088  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.944   2.188  -0.595  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.676   1.379  -0.892  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.320   1.083  -0.375  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.068  -0.401  -0.553  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.719  -0.753  -0.051  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.374  -0.512   1.355  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.849  -1.285  -0.894  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.485  -1.641  -0.384  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.435  -0.881  -1.141  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.071  -1.262  -0.588  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.643  -2.665  -0.720  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.374  -0.285  -0.064  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.928  -0.363   0.526  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.644  -1.634   0.721  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.994  -1.379   1.344  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.027  -0.696   2.675  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.071  -1.744   0.738  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.226  -2.413  -0.548  1.00  0.00           C  
HETATM   21  C21 UNL     1      -5.121  -1.512  -1.428  1.00  0.00           C  
HETATM   22  C22 UNL     1      -4.470  -0.223  -1.628  1.00  0.00           C  
HETATM   23  C23 UNL     1      -3.134  -0.173  -2.320  1.00  0.00           C  
HETATM   24  C24 UNL     1      -5.011   0.892  -1.240  1.00  0.00           C  
HETATM   25  C25 UNL     1      -6.300   0.990  -0.576  1.00  0.00           C  
HETATM   26  O1  UNL     1      -6.138   1.578   0.703  1.00  0.00           O  
HETATM   27  P1  UNL     1      -7.638   1.688   1.466  1.00  0.00           P  
HETATM   28  O2  UNL     1      -7.383   1.801   2.959  1.00  0.00           O  
HETATM   29  O3  UNL     1      -8.446   0.227   1.210  1.00  0.00           O  
HETATM   30  O4  UNL     1      -8.527   3.015   0.982  1.00  0.00           O  
HETATM   31  P2  UNL     1      -9.749   2.626  -0.118  1.00  0.00           P  
HETATM   32  O5  UNL     1     -11.064   3.068   0.486  1.00  0.00           O  
HETATM   33  O6  UNL     1      -9.549   3.456  -1.571  1.00  0.00           O  
HETATM   34  O7  UNL     1      -9.838   0.956  -0.341  1.00  0.00           O  
HETATM   35  H1  UNL     1      10.097   2.658   1.854  1.00  0.00           H  
HETATM   36  H2  UNL     1       8.946   1.241   1.863  1.00  0.00           H  
HETATM   37  H3  UNL     1       8.404   2.877   1.379  1.00  0.00           H  
HETATM   38  H4  UNL     1      11.515   1.252  -0.798  1.00  0.00           H  
HETATM   39  H5  UNL     1      11.484   2.839   0.130  1.00  0.00           H  
HETATM   40  H6  UNL     1      10.854   2.766  -1.534  1.00  0.00           H  
HETATM   41  H7  UNL     1       8.905   1.173  -1.933  1.00  0.00           H  
HETATM   42  H8  UNL     1       7.277   1.312   0.694  1.00  0.00           H  
HETATM   43  H9  UNL     1       6.583   1.654  -0.973  1.00  0.00           H  
HETATM   44  H10 UNL     1       7.172  -0.621  -1.625  1.00  0.00           H  
HETATM   45  H11 UNL     1       7.836  -0.934   0.029  1.00  0.00           H  
HETATM   46  H12 UNL     1       5.106  -1.432   1.914  1.00  0.00           H  
HETATM   47  H13 UNL     1       6.232  -0.062   1.887  1.00  0.00           H  
HETATM   48  H14 UNL     1       4.493   0.161   1.413  1.00  0.00           H  
HETATM   49  H15 UNL     1       5.136  -1.448  -1.917  1.00  0.00           H  
HETATM   50  H16 UNL     1       3.410  -1.518   0.702  1.00  0.00           H  
HETATM   51  H17 UNL     1       3.364  -2.720  -0.593  1.00  0.00           H  
HETATM   52  H18 UNL     1       2.561   0.190  -1.137  1.00  0.00           H  
HETATM   53  H19 UNL     1       2.459  -1.201  -2.213  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.103  -2.805  -1.540  1.00  0.00           H  
HETATM   55  H21 UNL     1       0.423  -3.184   0.213  1.00  0.00           H  
HETATM   56  H22 UNL     1       1.542  -3.228  -1.139  1.00  0.00           H  
HETATM   57  H23 UNL     1       0.850   0.751  -0.073  1.00  0.00           H  
HETATM   58  H24 UNL     1      -0.836   0.087   1.592  1.00  0.00           H  
HETATM   59  H25 UNL     1      -1.640   0.391   0.055  1.00  0.00           H  
HETATM   60  H26 UNL     1      -1.096  -2.188   1.560  1.00  0.00           H  
HETATM   61  H27 UNL     1      -1.740  -2.312  -0.100  1.00  0.00           H  
HETATM   62  H28 UNL     1      -3.168   0.402   2.529  1.00  0.00           H  
HETATM   63  H29 UNL     1      -2.121  -0.942   3.249  1.00  0.00           H  
HETATM   64  H30 UNL     1      -3.939  -1.065   3.189  1.00  0.00           H  
HETATM   65  H31 UNL     1      -5.022  -1.512   1.279  1.00  0.00           H  
HETATM   66  H32 UNL     1      -3.344  -2.731  -1.080  1.00  0.00           H  
HETATM   67  H33 UNL     1      -4.879  -3.322  -0.355  1.00  0.00           H  
HETATM   68  H34 UNL     1      -6.076  -1.526  -0.919  1.00  0.00           H  
HETATM   69  H35 UNL     1      -5.144  -2.049  -2.413  1.00  0.00           H  
HETATM   70  H36 UNL     1      -3.272  -0.204  -3.421  1.00  0.00           H  
HETATM   71  H37 UNL     1      -2.657   0.792  -2.078  1.00  0.00           H  
HETATM   72  H38 UNL     1      -2.523  -1.045  -2.045  1.00  0.00           H  
HETATM   73  H39 UNL     1      -4.491   1.869  -1.404  1.00  0.00           H  
HETATM   74  H40 UNL     1      -6.966   0.150  -0.564  1.00  0.00           H  
HETATM   75  H41 UNL     1      -6.871   1.805  -1.137  1.00  0.00           H  
HETATM   76  H42 UNL     1      -7.849  -0.496   1.491  1.00  0.00           H  
HETATM   77  H43 UNL     1      -8.986   4.267  -1.480  1.00  0.00           H  
HETATM   78  H44 UNL     1      -9.464   0.736  -1.235  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    4    4
CONECT    3   38   39   40
CONECT    4    5   41
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7    8    9    9
CONECT    8   46   47   48
CONECT    9   10   49
CONECT   10   11   50   51
CONECT   11   12   52   53
CONECT   12   13   14   14
CONECT   13   54   55   56
CONECT   14   15   57
CONECT   15   16   58   59
CONECT   16   17   60   61
CONECT   17   18   19   19
CONECT   18   62   63   64
CONECT   19   20   65
CONECT   20   21   66   67
CONECT   21   22   68   69
CONECT   22   23   24   24
CONECT   23   70   71   72
CONECT   24   25   73
CONECT   25   26   74   75
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29   76
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33   77
CONECT   34   78
END

HMDB0060469
     RDKit          3D
Dehydrodolichol diphosphate
 78 77  0  0  0  0  0  0  0  0999 V2000
    9.2557    2.1625    1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5834    1.8873   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9435    2.1884   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6759    1.3792   -0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3203    1.0826   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679   -0.4006   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7194   -0.7535   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740   -0.5118    1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489   -1.2848   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855   -1.6411   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349   -0.8806   -1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   -1.2618   -0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426   -2.6655   -0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -0.2850   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283   -0.3631    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6441   -1.6340    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944   -1.3793    1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269   -0.6963    2.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710   -1.7436    0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262   -2.4126   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212   -1.5121   -1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695   -0.2230   -1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1344   -0.1727   -2.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0113    0.8919   -1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3000    0.9901   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1375    1.5782    0.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6379    1.6878    1.4656 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.3835    1.8013    2.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4457    0.2270    1.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5271    3.0147    0.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7487    2.6259   -0.1183 P   0  0  0  0  0  5  0  0  0  0  0  0
  -11.0637    3.0680    0.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5489    3.4560   -1.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8380    0.9558   -0.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0965    2.6579    1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9464    1.2412    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4036    2.8768    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5145    1.2518   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4836    2.8388    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8540    2.7659   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9047    1.1727   -1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766    1.3119    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5830    1.6538   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1720   -0.6208   -1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8358   -0.9339    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064   -1.4316    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320   -0.0618    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931    0.1607    1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357   -1.4485   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101   -1.5182    0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -2.7201   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608    0.1904   -1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585   -1.2014   -2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028   -2.8055   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229   -3.1843    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418   -3.2278   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503    0.7511   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357    0.0870    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    0.3908    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956   -2.1876    1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404   -2.3118   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676    0.4015    2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -0.9418    3.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390   -1.0655    3.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0217   -1.5116    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3441   -2.7306   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794   -3.3223   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0757   -1.5264   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1439   -2.0489   -2.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723   -0.2039   -3.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574    0.7918   -2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228   -1.0453   -2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4905    1.8690   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9662    0.1500   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8707    1.8046   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8486   -0.4962    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9857    4.2667   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4641    0.7361   -1.2355 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 18 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 23 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 29 76  1  0
 33 77  1  0
 34 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ditrans,dicis-pentaprenyl diphosphate	Kegg
2-cis,6-cis,10-trans,14-trans-Pentaprenyl diphosphate	Kegg
2-cis,6-cis,10-trans,14-trans-Geranylfarnesyl diphosphate	Kegg
Ditrans,dicis-pentaprenyl diphosphoric acid	Generator
2-cis,6-cis,10-trans,14-trans-Pentaprenyl diphosphoric acid	Generator
2-cis,6-cis,10-trans,14-trans-Geranylfarnesyl diphosphoric acid	Generator
Dehydrodolichol diphosphoric acid	Generator

Chemical Formula

C₂₅H₄₄O₇P₂

Average Molecular Weight

518.5602

Monoisotopic Molecular Weight

518.256226786

IUPAC Name

{[hydroxy({[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl]oxy})phosphoryl]oxy}phosphonic acid

Traditional Name

dehydrodolichyl diphosphate

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\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/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/b22-13+,23-15+,24-17-,25-19-

InChI Key

JMVSBFJBMXQNJW-PSTDWBAXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenyl diphosphates. These are prenol lipids in which the diphosphate group is linked to one end of the polyprenol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Polyprenyl diphosphates

Alternative Parents

Substituents

Polyprenyl diphosphate
Polyprenyl monophosphate
Sesterterpenoid
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

isoprenoid phosphate (CHEBI:81086 )
Acyclic sesterterpenoids (C17435 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0060469)

Source

Exogenous

Exogenous (HMDB: HMDB0060469)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0012 g/L	ALOGPS
logP	4.88	ALOGPS
logP	6.94	ChemAxon
logS	-5.6	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	17	ChemAxon
Refractivity	144.34 m³·mol⁻¹	ChemAxon
Polarizability	55.98 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	219.522	31661259
DarkChem	[M-H]-	212.934	31661259
DeepCCS	[M+H]+	215.197	30932474
DeepCCS	[M-H]-	212.839	30932474
DeepCCS	[M-2H]-	245.725	30932474
DeepCCS	[M+Na]+	221.29	30932474
AllCCS	[M+H]+	232.7	32859911
AllCCS	[M+H-H2O]+	231.0	32859911
AllCCS	[M+NH4]+	234.3	32859911
AllCCS	[M+Na]+	234.7	32859911
AllCCS	[M-H]-	223.0	32859911
AllCCS	[M+Na-2H]-	226.0	32859911
AllCCS	[M+HCOO]-	229.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dehydrodolichol diphosphate	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(O)=O	4510.1	Standard polar	33892256
Dehydrodolichol diphosphate	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(O)=O	3085.3	Standard non polar	33892256
Dehydrodolichol diphosphate	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(O)=O	3648.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dehydrodolichol diphosphate,1TMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\COP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3599.5	Semi standard non polar	33892256
Dehydrodolichol diphosphate,1TMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\COP(=O)(O[Si](C)(C)C)OP(=O)(O)O	2917.7	Standard non polar	33892256
Dehydrodolichol diphosphate,1TMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\COP(=O)(O[Si](C)(C)C)OP(=O)(O)O	4512.3	Standard polar	33892256
Dehydrodolichol diphosphate,1TMS,isomer #2	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)O[Si](C)(C)C	3592.5	Semi standard non polar	33892256
Dehydrodolichol diphosphate,1TMS,isomer #2	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)O[Si](C)(C)C	2924.8	Standard non polar	33892256
Dehydrodolichol diphosphate,1TMS,isomer #2	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)O[Si](C)(C)C	4532.7	Standard polar	33892256
Dehydrodolichol diphosphate,2TMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3557.0	Semi standard non polar	33892256
Dehydrodolichol diphosphate,2TMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	2993.7	Standard non polar	33892256
Dehydrodolichol diphosphate,2TMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	4060.1	Standard polar	33892256
Dehydrodolichol diphosphate,2TMS,isomer #2	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3561.1	Semi standard non polar	33892256
Dehydrodolichol diphosphate,2TMS,isomer #2	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2973.4	Standard non polar	33892256
Dehydrodolichol diphosphate,2TMS,isomer #2	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4059.2	Standard polar	33892256
Dehydrodolichol diphosphate,3TMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3499.6	Semi standard non polar	33892256
Dehydrodolichol diphosphate,3TMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3041.9	Standard non polar	33892256
Dehydrodolichol diphosphate,3TMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3581.5	Standard polar	33892256
Dehydrodolichol diphosphate,1TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	3800.4	Semi standard non polar	33892256
Dehydrodolichol diphosphate,1TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	3062.5	Standard non polar	33892256
Dehydrodolichol diphosphate,1TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	4589.0	Standard polar	33892256
Dehydrodolichol diphosphate,1TBDMS,isomer #2	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3792.4	Semi standard non polar	33892256
Dehydrodolichol diphosphate,1TBDMS,isomer #2	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3080.5	Standard non polar	33892256
Dehydrodolichol diphosphate,1TBDMS,isomer #2	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	4604.2	Standard polar	33892256
Dehydrodolichol diphosphate,2TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3920.0	Semi standard non polar	33892256
Dehydrodolichol diphosphate,2TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3280.9	Standard non polar	33892256
Dehydrodolichol diphosphate,2TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	4148.5	Standard polar	33892256
Dehydrodolichol diphosphate,2TBDMS,isomer #2	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3924.2	Semi standard non polar	33892256
Dehydrodolichol diphosphate,2TBDMS,isomer #2	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3248.1	Standard non polar	33892256
Dehydrodolichol diphosphate,2TBDMS,isomer #2	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4176.8	Standard polar	33892256
Dehydrodolichol diphosphate,3TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4025.3	Semi standard non polar	33892256
Dehydrodolichol diphosphate,3TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3447.9	Standard non polar	33892256
Dehydrodolichol diphosphate,3TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3751.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydrodolichol diphosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fvj-8897540000-8727b5480b3179b9518e	2017-09-20	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrodolichol diphosphate 10V, Positive-QTOF	splash10-00ko-1309550000-404a71813930230a6406	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrodolichol diphosphate 20V, Positive-QTOF	splash10-0006-4429100000-9411fb3e4564e1ea9273	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrodolichol diphosphate 40V, Positive-QTOF	splash10-052o-5559000000-150907ec187ca3bdb767	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrodolichol diphosphate 10V, Negative-QTOF	splash10-014i-0400090000-9f47c79182d3c01be725	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrodolichol diphosphate 20V, Negative-QTOF	splash10-004i-9201000000-6ee037a3eed233ccad1c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrodolichol diphosphate 40V, Negative-QTOF	splash10-004i-9000000000-9fcecdd44b53bc65fe73	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrodolichol diphosphate 10V, Positive-QTOF	splash10-014i-0102490000-db11104e02e5bcc9eaf6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrodolichol diphosphate 20V, Positive-QTOF	splash10-002n-1119400000-33d1f9d47cff2aaf5fce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrodolichol diphosphate 40V, Positive-QTOF	splash10-01yt-2935000000-244031b6c35d30ad5dce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrodolichol diphosphate 10V, Negative-QTOF	splash10-014i-0000090000-befd6f91805f0ef51f2d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrodolichol diphosphate 20V, Negative-QTOF	splash10-014i-2400290000-a4391592122ec62032d8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrodolichol diphosphate 40V, Negative-QTOF	splash10-056r-9400000000-cd37df82a8f7acbc7eda	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C17435

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24892764

PDB ID

Not Available

ChEBI ID

81086

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [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. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. Dehydrodolichyl diphosphate synthase

General function:: Involved in transferase activity, transferring alkyl or aryl (other than methyl) groups
Specific function:: Catalyzes cis-prenyl chain elongation to produce the polyprenyl backbone of dolichol, a glycosyl carrier-lipid required for the biosynthesis of several classes of glycoprotein.
Gene Name:: DHDDS
Uniprot ID:: Q86SQ9
Molecular weight:: Not Available

Reactions

Farnesyl pyrophosphate + → Dehydrodolichol diphosphate +	details

Showing metabocard for Dehydrodolichol diphosphate (HMDB0060469)

MOL for HMDB0060469 (Dehydrodolichol diphosphate)

3D MOL for HMDB0060469 (Dehydrodolichol diphosphate)

3D SDF for HMDB0060469 (Dehydrodolichol diphosphate)

3D-SDF for HMDB0060469 (Dehydrodolichol diphosphate)

PDB for HMDB0060469 (Dehydrodolichol diphosphate)

3D PDB for HMDB0060469 (Dehydrodolichol diphosphate)

SMILES for HMDB0060469 (Dehydrodolichol diphosphate)

INCHI for HMDB0060469 (Dehydrodolichol diphosphate)

Structure for HMDB0060469 (Dehydrodolichol diphosphate)

3D Structure for HMDB0060469 (Dehydrodolichol diphosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions