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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 08:27:20 UTC

Update Date

2021-09-24 08:27:20 UTC

HMDB ID

HMDB0304263

Secondary Accession Numbers

None

Metabolite Identification

Common Name

all-trans-nonaprenyl diphosphate

Description

All-trans-nonaprenyl diphosphate is a member of the class of compounds known as bactoprenol diphosphates. Bactoprenol diphosphates are polyprenyl compounds consisting of a diphosphate group substituted by a bactoprenyl moiety. All-trans-nonaprenyl diphosphate is practically insoluble (in water) and a moderately acidic compound (based on its pKa). All-trans-nonaprenyl diphosphate can be found in a number of food items such as cloudberry, wild celery, sesbania flower, and nanking cherry, which makes all-trans-nonaprenyl diphosphate a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533005141512332D          

 54 53  0  0  0  0            999 V2000
   21.0375   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 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   10.7171    0.0000 C   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
   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 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    9.2881    0.0000 C   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
   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 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    7.8592    0.0000 C   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
   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 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    6.4302    0.0000 C   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
   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 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    5.0013    0.0000 C   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
    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 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    3.5724    0.0000 C   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
    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 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    2.1434    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
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    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  5  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
   -0.4125   -3.5724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -3.9849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.1599    0.0000 O   0  5  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  4  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  4  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  4  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  4  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
 29 30  1  4  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  4  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  4  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 44 45  1  4  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
M  CHG  3  49  -1  53  -1  54  -1
M  END

HMDB0304263
     RDKit          3D
all-trans-nonaprenyl diphosphate
127126  0  0  0  0  0  0  0  0999 V2000
  -16.7773    2.4578    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8136    1.3844    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3204    0.0254   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5245    1.6746    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5704    0.6221   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5538    0.3777    0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5854   -0.6789    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0786   -2.0463    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2779   -0.3973    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3335   -1.4385   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7196   -1.1165   -1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9361    0.1248   -1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4771    1.4923   -1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6357    0.0198   -1.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7694    1.1975   -1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5682    0.9336   -0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9717    0.7330    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6444    1.8516    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7686   -0.4040    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1449   -1.6014    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -1.9700    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471   -0.9020    0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710    0.4155    1.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781   -1.0246    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060   -2.1761   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033   -2.5992   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833   -1.4791   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -0.9572   -2.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -1.0970    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798   -0.1487    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531    0.5999   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5028   -0.0564   -1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9952   -1.1499   -2.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7855    0.2171   -1.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5527    1.2050   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7894    0.4680   -0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5869    1.4514    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9508    2.1266    1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8195    1.7409   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6166    1.1840   -1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8567    0.4697   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4879   -0.6225    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6355   -1.7412   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8517   -0.6880    1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6717    0.2936    2.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8426   -0.3462    2.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8428    0.7315    3.4812 P   0  0  0  0  0  5  0  0  0  0  0  0
   15.9678    0.2831    4.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2400    2.3066    3.4336 O   0  0  0  0  0  1  0  0  0  0  0  0
   17.3905    0.6384    2.7969 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2194    0.4089    1.1331 P   0  0  0  0  0  5  0  0  0  0  0  0
   16.4862    1.6062    0.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2581   -0.9614    0.8586 O   0  0  0  0  0  1  0  0  0  0  0  0
   18.7311    0.2046    0.4005 O   0  0  0  0  0  1  0  0  0  0  0  0
  -17.7710    2.2529    0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8742    2.4514    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4121    3.4352    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0942   -0.2293   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4033   -0.0056    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7735   -0.7315    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1910    2.6723    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0744   -0.3283   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0505    0.9224   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0726    0.1021    1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0053    1.3073    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6000   -2.7626    0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7553   -2.2492   -0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1692   -2.0627    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9453    0.5746    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5081   -1.5736    0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8592   -2.4301   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4934   -1.0895   -2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0506   -1.9908   -1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5854    1.4541   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2306    1.8783   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0893    2.1697   -2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1621   -0.9519   -1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2506    2.1475   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4219    1.3282   -2.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632    1.8967   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991    0.1799   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9263    2.3926    1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0824    2.5930    0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4724    1.3894    1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1093   -0.4351    2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7925   -2.5241    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9752   -1.5904   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194   -2.9403    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139   -2.1484    2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8646    0.3472    2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393    0.6958    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094    1.2347    0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442   -0.0942    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9243   -3.0773   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5566   -2.0516   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   -2.9862    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -3.4251   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7662   -0.7578   -2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562   -0.0177   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218   -1.7768   -2.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778   -1.6892    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    0.6416    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8225   -0.6067    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719    1.2864   -1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860    1.3829   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541   -1.6251   -3.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3557   -0.7362   -3.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -1.9800   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400   -0.3504   -2.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9112    2.0604   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0842    1.6730   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4130   -0.3254    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3559    0.0286   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6855    3.1707    1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9840    1.6489    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6908    2.1029    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3489    2.4952    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0959    0.5633   -1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9698    2.0969   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3804    0.0680   -1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5699    1.1884   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6077   -1.6987    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6339   -1.6341   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1411   -2.6935   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5214   -1.5557    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0990    0.6286    3.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0018    1.1707    1.6436 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  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 47 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  3 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  5 62  1  0
  5 63  1  0
  6 64  1  0
  6 65  1  0
  8 66  1  0
  8 67  1  0
  8 68  1  0
  9 69  1  0
 10 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 13 74  1  0
 13 75  1  0
 13 76  1  0
 14 77  1  0
 15 78  1  0
 15 79  1  0
 16 80  1  0
 16 81  1  0
 18 82  1  0
 18 83  1  0
 18 84  1  0
 19 85  1  0
 20 86  1  0
 20 87  1  0
 21 88  1  0
 21 89  1  0
 23 90  1  0
 23 91  1  0
 23 92  1  0
 24 93  1  0
 25 94  1  0
 25 95  1  0
 26 96  1  0
 26 97  1  0
 28 98  1  0
 28 99  1  0
 28100  1  0
 29101  1  0
 30102  1  0
 30103  1  0
 31104  1  0
 31105  1  0
 33106  1  0
 33107  1  0
 33108  1  0
 34109  1  0
 35110  1  0
 35111  1  0
 36112  1  0
 36113  1  0
 38114  1  0
 38115  1  0
 38116  1  0
 39117  1  0
 40118  1  0
 40119  1  0
 41120  1  0
 41121  1  0
 43122  1  0
 43123  1  0
 43124  1  0
 44125  1  0
 45126  1  0
 45127  1  0
M  CHG  3  49  -1  53  -1  54  -1
M  END


  Mrv1533005141512332D          

 54 53  0  0  0  0            999 V2000
   21.0375   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 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   10.7171    0.0000 C   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
   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 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    9.2881    0.0000 C   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
   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 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    7.8592    0.0000 C   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
   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 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    6.4302    0.0000 C   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
   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 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    5.0013    0.0000 C   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
    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 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    3.5724    0.0000 C   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
    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 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    2.1434    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
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    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  5  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
   -0.4125   -3.5724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -3.9849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.1599    0.0000 O   0  5  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  4  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  4  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  4  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  4  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
 29 30  1  4  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  4  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  4  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 44 45  1  4  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
M  CHG  3  49  -1  53  -1  54  -1
M  END
> <DATABASE_ID>
HMDB0304263

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP([O-])(=O)OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/p-3

> <INCHI_KEY>
IVLBHBFTRNVIAP-UHFFFAOYSA-K

> <FORMULA>
C45H73O7P2

> <MOLECULAR_WEIGHT>
788.021

> <EXACT_MASS>
787.484799426

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
91.53501090912445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl phosphonato)oxy]phosphonate

> <ALOGPS_LOGP>
8.41

> <JCHEM_LOGP>
13.575018710666667

> <ALOGPS_LOGS>
-6.37

> <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>
121.78

> <JCHEM_REFRACTIVITY>
236.18100000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl phosphonato)oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304263
     RDKit          3D
all-trans-nonaprenyl diphosphate
127126  0  0  0  0  0  0  0  0999 V2000
  -16.7773    2.4578    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8136    1.3844    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3204    0.0254   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5245    1.6746    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5704    0.6221   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5538    0.3777    0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5854   -0.6789    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0786   -2.0463    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2779   -0.3973    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3335   -1.4385   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7196   -1.1165   -1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9361    0.1248   -1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4771    1.4923   -1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6357    0.0198   -1.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7694    1.1975   -1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5682    0.9336   -0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9717    0.7330    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6444    1.8516    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7686   -0.4040    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1449   -1.6014    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -1.9700    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471   -0.9020    0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710    0.4155    1.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781   -1.0246    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060   -2.1761   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033   -2.5992   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833   -1.4791   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -0.9572   -2.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -1.0970    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798   -0.1487    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531    0.5999   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5028   -0.0564   -1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9952   -1.1499   -2.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7855    0.2171   -1.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5527    1.2050   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7894    0.4680   -0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5869    1.4514    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9508    2.1266    1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8195    1.7409   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6166    1.1840   -1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8567    0.4697   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4879   -0.6225    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6355   -1.7412   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8517   -0.6880    1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6717    0.2936    2.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8426   -0.3462    2.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8428    0.7315    3.4812 P   0  0  0  0  0  5  0  0  0  0  0  0
   15.9678    0.2831    4.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2400    2.3066    3.4336 O   0  0  0  0  0  1  0  0  0  0  0  0
   17.3905    0.6384    2.7969 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2194    0.4089    1.1331 P   0  0  0  0  0  5  0  0  0  0  0  0
   16.4862    1.6062    0.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2581   -0.9614    0.8586 O   0  0  0  0  0  1  0  0  0  0  0  0
   18.7311    0.2046    0.4005 O   0  0  0  0  0  1  0  0  0  0  0  0
  -17.7710    2.2529    0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8742    2.4514    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4121    3.4352    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0942   -0.2293   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4033   -0.0056    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7735   -0.7315    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1910    2.6723    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0744   -0.3283   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0505    0.9224   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0726    0.1021    1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0053    1.3073    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6000   -2.7626    0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7553   -2.2492   -0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1692   -2.0627    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9453    0.5746    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5081   -1.5736    0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8592   -2.4301   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4934   -1.0895   -2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0506   -1.9908   -1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5854    1.4541   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2306    1.8783   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0893    2.1697   -2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1621   -0.9519   -1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2506    2.1475   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4219    1.3282   -2.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632    1.8967   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991    0.1799   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9263    2.3926    1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0824    2.5930    0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4724    1.3894    1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1093   -0.4351    2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7925   -2.5241    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9752   -1.5904   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194   -2.9403    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139   -2.1484    2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8646    0.3472    2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393    0.6958    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094    1.2347    0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442   -0.0942    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9243   -3.0773   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5566   -2.0516   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   -2.9862    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -3.4251   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7662   -0.7578   -2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562   -0.0177   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218   -1.7768   -2.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778   -1.6892    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    0.6416    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8225   -0.6067    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719    1.2864   -1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860    1.3829   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541   -1.6251   -3.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3557   -0.7362   -3.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -1.9800   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400   -0.3504   -2.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9112    2.0604   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0842    1.6730   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4130   -0.3254    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3559    0.0286   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6855    3.1707    1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9840    1.6489    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6908    2.1029    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3489    2.4952    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0959    0.5633   -1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9698    2.0969   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3804    0.0680   -1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5699    1.1884   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6077   -1.6987    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6339   -1.6341   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1411   -2.6935   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5214   -1.5557    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0990    0.6286    3.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0018    1.1707    1.6436 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  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 47 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  3 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  5 62  1  0
  5 63  1  0
  6 64  1  0
  6 65  1  0
  8 66  1  0
  8 67  1  0
  8 68  1  0
  9 69  1  0
 10 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 13 74  1  0
 13 75  1  0
 13 76  1  0
 14 77  1  0
 15 78  1  0
 15 79  1  0
 16 80  1  0
 16 81  1  0
 18 82  1  0
 18 83  1  0
 18 84  1  0
 19 85  1  0
 20 86  1  0
 20 87  1  0
 21 88  1  0
 21 89  1  0
 23 90  1  0
 23 91  1  0
 23 92  1  0
 24 93  1  0
 25 94  1  0
 25 95  1  0
 26 96  1  0
 26 97  1  0
 28 98  1  0
 28 99  1  0
 28100  1  0
 29101  1  0
 30102  1  0
 30103  1  0
 31104  1  0
 31105  1  0
 33106  1  0
 33107  1  0
 33108  1  0
 34109  1  0
 35110  1  0
 35111  1  0
 36112  1  0
 36113  1  0
 38114  1  0
 38115  1  0
 38116  1  0
 39117  1  0
 40118  1  0
 40119  1  0
 41120  1  0
 41121  1  0
 43122  1  0
 43123  1  0
 43124  1  0
 44125  1  0
 45126  1  0
 45127  1  0
M  CHG  3  49  -1  53  -1  54  -1
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      39.270  22.673   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      38.500  21.339   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      39.270  20.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      36.960  21.339   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.190  20.005   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.880  18.672   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.650  17.338   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.570  17.338   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.260  16.004   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.030  14.670   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.950  14.670   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.640  13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.410  12.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.790   9.336   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.170   6.668   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.550   4.001   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   47  P   UNK     0      -0.770  -4.001   0.000  0.00  0.00           P+0
HETATM   48  O   UNK     0      -2.104  -3.231   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.564  -4.771   0.000  0.00  0.00           O-1
HETATM   50  O   UNK     0      -1.540  -5.335   0.000  0.00  0.00           O+0
HETATM   51  P   UNK     0      -0.770  -6.668   0.000  0.00  0.00           P+0
HETATM   52  O   UNK     0       0.000  -8.002   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -2.104  -7.438   0.000  0.00  0.00           O-1
HETATM   54  O   UNK     0       0.564  -5.898   0.000  0.00  0.00           O-1
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                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47   51                                                       
CONECT   51   50   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  106    0
END

COMPND    HMDB0304263
HETATM    1  C1  UNL     1     -16.777   2.458   0.702  1.00  0.00           C  
HETATM    2  C2  UNL     1     -15.814   1.384   0.279  1.00  0.00           C  
HETATM    3  C3  UNL     1     -16.320   0.025  -0.027  1.00  0.00           C  
HETATM    4  C4  UNL     1     -14.525   1.675   0.194  1.00  0.00           C  
HETATM    5  C5  UNL     1     -13.570   0.622  -0.224  1.00  0.00           C  
HETATM    6  C6  UNL     1     -12.554   0.378   0.881  1.00  0.00           C  
HETATM    7  C7  UNL     1     -11.585  -0.679   0.442  1.00  0.00           C  
HETATM    8  C8  UNL     1     -12.079  -2.046   0.099  1.00  0.00           C  
HETATM    9  C9  UNL     1     -10.278  -0.397   0.356  1.00  0.00           C  
HETATM   10  C10 UNL     1      -9.333  -1.439  -0.077  1.00  0.00           C  
HETATM   11  C11 UNL     1      -8.720  -1.117  -1.392  1.00  0.00           C  
HETATM   12  C12 UNL     1      -7.936   0.125  -1.446  1.00  0.00           C  
HETATM   13  C13 UNL     1      -8.477   1.492  -1.289  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.636   0.020  -1.729  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.769   1.197  -1.801  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.568   0.934  -0.925  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.972   0.733   0.475  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.644   1.852   1.211  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.769  -0.404   1.137  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.145  -1.601   0.607  1.00  0.00           C  
HETATM   21  C21 UNL     1      -2.813  -1.970   1.203  1.00  0.00           C  
HETATM   22  C22 UNL     1      -1.847  -0.902   0.975  1.00  0.00           C  
HETATM   23  C23 UNL     1      -2.071   0.416   1.679  1.00  0.00           C  
HETATM   24  C24 UNL     1      -0.778  -1.025   0.226  1.00  0.00           C  
HETATM   25  C25 UNL     1      -0.306  -2.176  -0.527  1.00  0.00           C  
HETATM   26  C26 UNL     1       1.103  -2.599  -0.349  1.00  0.00           C  
HETATM   27  C27 UNL     1       2.083  -1.479  -0.715  1.00  0.00           C  
HETATM   28  C28 UNL     1       1.855  -0.957  -2.075  1.00  0.00           C  
HETATM   29  C29 UNL     1       2.923  -1.097   0.194  1.00  0.00           C  
HETATM   30  C30 UNL     1       3.980  -0.149   0.337  1.00  0.00           C  
HETATM   31  C31 UNL     1       4.653   0.600  -0.703  1.00  0.00           C  
HETATM   32  C32 UNL     1       5.503  -0.056  -1.695  1.00  0.00           C  
HETATM   33  C33 UNL     1       4.995  -1.150  -2.628  1.00  0.00           C  
HETATM   34  C34 UNL     1       6.785   0.217  -1.873  1.00  0.00           C  
HETATM   35  C35 UNL     1       7.553   1.205  -1.113  1.00  0.00           C  
HETATM   36  C36 UNL     1       8.789   0.468  -0.545  1.00  0.00           C  
HETATM   37  C37 UNL     1       9.587   1.451   0.195  1.00  0.00           C  
HETATM   38  C38 UNL     1       8.951   2.127   1.356  1.00  0.00           C  
HETATM   39  C39 UNL     1      10.820   1.741  -0.136  1.00  0.00           C  
HETATM   40  C40 UNL     1      11.617   1.184  -1.246  1.00  0.00           C  
HETATM   41  C41 UNL     1      12.857   0.470  -0.687  1.00  0.00           C  
HETATM   42  C42 UNL     1      12.488  -0.622   0.224  1.00  0.00           C  
HETATM   43  C43 UNL     1      11.636  -1.741  -0.333  1.00  0.00           C  
HETATM   44  C44 UNL     1      12.852  -0.688   1.482  1.00  0.00           C  
HETATM   45  C45 UNL     1      13.672   0.294   2.188  1.00  0.00           C  
HETATM   46  O1  UNL     1      14.843  -0.346   2.657  1.00  0.00           O  
HETATM   47  P1  UNL     1      15.843   0.732   3.481  1.00  0.00           P  
HETATM   48  O2  UNL     1      15.968   0.283   4.921  1.00  0.00           O  
HETATM   49  O3  UNL     1      15.240   2.307   3.434  1.00  0.00           O1-
HETATM   50  O4  UNL     1      17.391   0.638   2.797  1.00  0.00           O  
HETATM   51  P2  UNL     1      17.219   0.409   1.133  1.00  0.00           P  
HETATM   52  O5  UNL     1      16.486   1.606   0.552  1.00  0.00           O  
HETATM   53  O6  UNL     1      16.258  -0.961   0.859  1.00  0.00           O1-
HETATM   54  O7  UNL     1      18.731   0.205   0.401  1.00  0.00           O1-
HETATM   55  H1  UNL     1     -17.771   2.253   0.247  1.00  0.00           H  
HETATM   56  H2  UNL     1     -16.874   2.451   1.794  1.00  0.00           H  
HETATM   57  H3  UNL     1     -16.412   3.435   0.332  1.00  0.00           H  
HETATM   58  H4  UNL     1     -16.094  -0.229  -1.084  1.00  0.00           H  
HETATM   59  H5  UNL     1     -17.403  -0.006   0.204  1.00  0.00           H  
HETATM   60  H6  UNL     1     -15.773  -0.731   0.603  1.00  0.00           H  
HETATM   61  H7  UNL     1     -14.191   2.672   0.430  1.00  0.00           H  
HETATM   62  H8  UNL     1     -14.074  -0.328  -0.451  1.00  0.00           H  
HETATM   63  H9  UNL     1     -13.051   0.922  -1.169  1.00  0.00           H  
HETATM   64  H10 UNL     1     -13.073   0.102   1.809  1.00  0.00           H  
HETATM   65  H11 UNL     1     -12.005   1.307   1.031  1.00  0.00           H  
HETATM   66  H12 UNL     1     -11.600  -2.763   0.815  1.00  0.00           H  
HETATM   67  H13 UNL     1     -11.755  -2.249  -0.949  1.00  0.00           H  
HETATM   68  H14 UNL     1     -13.169  -2.063   0.160  1.00  0.00           H  
HETATM   69  H15 UNL     1      -9.945   0.575   0.632  1.00  0.00           H  
HETATM   70  H16 UNL     1      -8.508  -1.574   0.669  1.00  0.00           H  
HETATM   71  H17 UNL     1      -9.859  -2.430  -0.186  1.00  0.00           H  
HETATM   72  H18 UNL     1      -9.493  -1.089  -2.214  1.00  0.00           H  
HETATM   73  H19 UNL     1      -8.051  -1.991  -1.653  1.00  0.00           H  
HETATM   74  H20 UNL     1      -9.585   1.454  -1.423  1.00  0.00           H  
HETATM   75  H21 UNL     1      -8.231   1.878  -0.298  1.00  0.00           H  
HETATM   76  H22 UNL     1      -8.089   2.170  -2.111  1.00  0.00           H  
HETATM   77  H23 UNL     1      -6.162  -0.952  -1.918  1.00  0.00           H  
HETATM   78  H24 UNL     1      -6.251   2.148  -1.442  1.00  0.00           H  
HETATM   79  H25 UNL     1      -5.422   1.328  -2.847  1.00  0.00           H  
HETATM   80  H26 UNL     1      -3.963   1.897  -0.981  1.00  0.00           H  
HETATM   81  H27 UNL     1      -3.899   0.180  -1.343  1.00  0.00           H  
HETATM   82  H28 UNL     1      -4.926   2.393   1.864  1.00  0.00           H  
HETATM   83  H29 UNL     1      -6.082   2.593   0.530  1.00  0.00           H  
HETATM   84  H30 UNL     1      -6.472   1.389   1.789  1.00  0.00           H  
HETATM   85  H31 UNL     1      -5.109  -0.435   2.181  1.00  0.00           H  
HETATM   86  H32 UNL     1      -4.792  -2.524   0.792  1.00  0.00           H  
HETATM   87  H33 UNL     1      -3.975  -1.590  -0.508  1.00  0.00           H  
HETATM   88  H34 UNL     1      -2.519  -2.940   0.760  1.00  0.00           H  
HETATM   89  H35 UNL     1      -2.914  -2.148   2.317  1.00  0.00           H  
HETATM   90  H36 UNL     1      -2.865   0.347   2.429  1.00  0.00           H  
HETATM   91  H37 UNL     1      -1.139   0.696   2.244  1.00  0.00           H  
HETATM   92  H38 UNL     1      -2.209   1.235   0.954  1.00  0.00           H  
HETATM   93  H39 UNL     1      -0.144  -0.094   0.162  1.00  0.00           H  
HETATM   94  H40 UNL     1      -0.924  -3.077  -0.229  1.00  0.00           H  
HETATM   95  H41 UNL     1      -0.557  -2.052  -1.602  1.00  0.00           H  
HETATM   96  H42 UNL     1       1.314  -2.986   0.666  1.00  0.00           H  
HETATM   97  H43 UNL     1       1.345  -3.425  -1.061  1.00  0.00           H  
HETATM   98  H44 UNL     1       0.766  -0.758  -2.304  1.00  0.00           H  
HETATM   99  H45 UNL     1       2.356  -0.018  -2.320  1.00  0.00           H  
HETATM  100  H46 UNL     1       2.122  -1.777  -2.810  1.00  0.00           H  
HETATM  101  H47 UNL     1       2.778  -1.689   1.177  1.00  0.00           H  
HETATM  102  H48 UNL     1       3.589   0.642   1.094  1.00  0.00           H  
HETATM  103  H49 UNL     1       4.822  -0.607   0.986  1.00  0.00           H  
HETATM  104  H50 UNL     1       3.972   1.286  -1.299  1.00  0.00           H  
HETATM  105  H51 UNL     1       5.286   1.383  -0.165  1.00  0.00           H  
HETATM  106  H52 UNL     1       5.854  -1.625  -3.176  1.00  0.00           H  
HETATM  107  H53 UNL     1       4.356  -0.736  -3.420  1.00  0.00           H  
HETATM  108  H54 UNL     1       4.547  -1.980  -2.056  1.00  0.00           H  
HETATM  109  H55 UNL     1       7.340  -0.350  -2.673  1.00  0.00           H  
HETATM  110  H56 UNL     1       7.911   2.060  -1.752  1.00  0.00           H  
HETATM  111  H57 UNL     1       7.084   1.673  -0.247  1.00  0.00           H  
HETATM  112  H58 UNL     1       8.413  -0.325   0.161  1.00  0.00           H  
HETATM  113  H59 UNL     1       9.356   0.029  -1.358  1.00  0.00           H  
HETATM  114  H60 UNL     1       8.686   3.171   1.053  1.00  0.00           H  
HETATM  115  H61 UNL     1       7.984   1.649   1.638  1.00  0.00           H  
HETATM  116  H62 UNL     1       9.691   2.103   2.184  1.00  0.00           H  
HETATM  117  H63 UNL     1      11.349   2.495   0.480  1.00  0.00           H  
HETATM  118  H64 UNL     1      11.096   0.563  -1.963  1.00  0.00           H  
HETATM  119  H65 UNL     1      11.970   2.097  -1.830  1.00  0.00           H  
HETATM  120  H66 UNL     1      13.380   0.068  -1.614  1.00  0.00           H  
HETATM  121  H67 UNL     1      13.570   1.188  -0.265  1.00  0.00           H  
HETATM  122  H68 UNL     1      10.608  -1.699   0.048  1.00  0.00           H  
HETATM  123  H69 UNL     1      11.634  -1.634  -1.423  1.00  0.00           H  
HETATM  124  H70 UNL     1      12.141  -2.693  -0.057  1.00  0.00           H  
HETATM  125  H71 UNL     1      12.521  -1.556   2.094  1.00  0.00           H  
HETATM  126  H72 UNL     1      13.099   0.629   3.085  1.00  0.00           H  
HETATM  127  H73 UNL     1      14.002   1.171   1.644  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3    4    4
CONECT    3   58   59   60
CONECT    4    5   61
CONECT    5    6   62   63
CONECT    6    7   64   65
CONECT    7    8    9    9
CONECT    8   66   67   68
CONECT    9   10   69
CONECT   10   11   70   71
CONECT   11   12   72   73
CONECT   12   13   14   14
CONECT   13   74   75   76
CONECT   14   15   77
CONECT   15   16   78   79
CONECT   16   17   80   81
CONECT   17   18   19   19
CONECT   18   82   83   84
CONECT   19   20   85
CONECT   20   21   86   87
CONECT   21   22   88   89
CONECT   22   23   24   24
CONECT   23   90   91   92
CONECT   24   25   93
CONECT   25   26   94   95
CONECT   26   27   96   97
CONECT   27   28   29   29
CONECT   28   98   99  100
CONECT   29   30  101
CONECT   30   31  102  103
CONECT   31   32  104  105
CONECT   32   33   34   34
CONECT   33  106  107  108
CONECT   34   35  109
CONECT   35   36  110  111
CONECT   36   37  112  113
CONECT   37   38   39   39
CONECT   38  114  115  116
CONECT   39   40  117
CONECT   40   41  118  119
CONECT   41   42  120  121
CONECT   42   43   44   44
CONECT   43  122  123  124
CONECT   44   45  125
CONECT   45   46  126  127
CONECT   46   47
CONECT   47   48   48   49   50
CONECT   50   51
CONECT   51   52   52   53   54
END

HMDB0304263
     RDKit          3D
all-trans-nonaprenyl diphosphate
127126  0  0  0  0  0  0  0  0999 V2000
  -16.7773    2.4578    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8136    1.3844    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3204    0.0254   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5245    1.6746    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5704    0.6221   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5538    0.3777    0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5854   -0.6789    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0786   -2.0463    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2779   -0.3973    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3335   -1.4385   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7196   -1.1165   -1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9361    0.1248   -1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4771    1.4923   -1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6357    0.0198   -1.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7694    1.1975   -1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5682    0.9336   -0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9717    0.7330    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6444    1.8516    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7686   -0.4040    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1449   -1.6014    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -1.9700    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471   -0.9020    0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710    0.4155    1.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781   -1.0246    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060   -2.1761   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033   -2.5992   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833   -1.4791   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -0.9572   -2.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -1.0970    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798   -0.1487    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531    0.5999   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5028   -0.0564   -1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9952   -1.1499   -2.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7855    0.2171   -1.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5527    1.2050   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7894    0.4680   -0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5869    1.4514    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9508    2.1266    1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8195    1.7409   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6166    1.1840   -1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8567    0.4697   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4879   -0.6225    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6355   -1.7412   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8517   -0.6880    1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6717    0.2936    2.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8426   -0.3462    2.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8428    0.7315    3.4812 P   0  0  0  0  0  5  0  0  0  0  0  0
   15.9678    0.2831    4.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2400    2.3066    3.4336 O   0  0  0  0  0  1  0  0  0  0  0  0
   17.3905    0.6384    2.7969 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2194    0.4089    1.1331 P   0  0  0  0  0  5  0  0  0  0  0  0
   16.4862    1.6062    0.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2581   -0.9614    0.8586 O   0  0  0  0  0  1  0  0  0  0  0  0
   18.7311    0.2046    0.4005 O   0  0  0  0  0  1  0  0  0  0  0  0
  -17.7710    2.2529    0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8742    2.4514    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4121    3.4352    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0942   -0.2293   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4033   -0.0056    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7735   -0.7315    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1910    2.6723    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0744   -0.3283   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0505    0.9224   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0726    0.1021    1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0053    1.3073    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6000   -2.7626    0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7553   -2.2492   -0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1692   -2.0627    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9453    0.5746    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5081   -1.5736    0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8592   -2.4301   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4934   -1.0895   -2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0506   -1.9908   -1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5854    1.4541   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2306    1.8783   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0893    2.1697   -2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1621   -0.9519   -1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2506    2.1475   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4219    1.3282   -2.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632    1.8967   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991    0.1799   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9263    2.3926    1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0824    2.5930    0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4724    1.3894    1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1093   -0.4351    2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7925   -2.5241    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9752   -1.5904   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194   -2.9403    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139   -2.1484    2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8646    0.3472    2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393    0.6958    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094    1.2347    0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442   -0.0942    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9243   -3.0773   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5566   -2.0516   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   -2.9862    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -3.4251   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7662   -0.7578   -2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562   -0.0177   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218   -1.7768   -2.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778   -1.6892    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    0.6416    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8225   -0.6067    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719    1.2864   -1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860    1.3829   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541   -1.6251   -3.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3557   -0.7362   -3.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -1.9800   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400   -0.3504   -2.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9112    2.0604   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0842    1.6730   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4130   -0.3254    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3559    0.0286   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6855    3.1707    1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9840    1.6489    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6908    2.1029    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3489    2.4952    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0959    0.5633   -1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9698    2.0969   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3804    0.0680   -1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5699    1.1884   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6077   -1.6987    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6339   -1.6341   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1411   -2.6935   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5214   -1.5557    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0990    0.6286    3.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0018    1.1707    1.6436 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  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  3
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 47 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  3 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  5 62  1  0
  5 63  1  0
  6 64  1  0
  6 65  1  0
  8 66  1  0
  8 67  1  0
  8 68  1  0
  9 69  1  0
 10 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 13 74  1  0
 13 75  1  0
 13 76  1  0
 14 77  1  0
 15 78  1  0
 15 79  1  0
 16 80  1  0
 16 81  1  0
 18 82  1  0
 18 83  1  0
 18 84  1  0
 19 85  1  0
 20 86  1  0
 20 87  1  0
 21 88  1  0
 21 89  1  0
 23 90  1  0
 23 91  1  0
 23 92  1  0
 24 93  1  0
 25 94  1  0
 25 95  1  0
 26 96  1  0
 26 97  1  0
 28 98  1  0
 28 99  1  0
 28100  1  0
 29101  1  0
 30102  1  0
 30103  1  0
 31104  1  0
 31105  1  0
 33106  1  0
 33107  1  0
 33108  1  0
 34109  1  0
 35110  1  0
 35111  1  0
 36112  1  0
 36113  1  0
 38114  1  0
 38115  1  0
 38116  1  0
 39117  1  0
 40118  1  0
 40119  1  0
 41120  1  0
 41121  1  0
 43122  1  0
 43123  1  0
 43124  1  0
 44125  1  0
 45126  1  0
 45127  1  0
M  CHG  3  49  -1  53  -1  54  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,7,11,15,19,23,27,31,35-Nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl (phosphonatooxy)phosphonic acid	Generator
all-trans-Nonaprenyl diphosphoric acid	Generator

Chemical Formula

C₄₅H₇₃O₇P₂

Average Molecular Weight

788.021

Monoisotopic Molecular Weight

787.484799426

IUPAC Name

[(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl phosphonato)oxy]phosphonate

Traditional Name

(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl phosphonato)oxyphosphonate

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP([O-])(=O)OP([O-])([O-])=O

InChI Identifier

InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/p-3

InChI Key

IVLBHBFTRNVIAP-UHFFFAOYSA-K

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
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

an all-<i>trans</i>-polyisoprenyl diphosphate (SOLANESYL-PYROPHOSPHATE )

Ontology

Not Available

Exogenous (HMDB: HMDB0304263)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

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
logP	8.41	ALOGPS
logP	13.58	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	121.78 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	236.18 m³·mol⁻¹	ChemAxon
Polarizability	91.54 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
AllCCS	[M+H]+	291.026	32859911
AllCCS	[M+H-H2O]+	289.975	32859911
AllCCS	[M+Na]+	292.275	32859911
AllCCS	[M+NH4]+	291.997	32859911
AllCCS	[M-H]-	274.846	32859911
AllCCS	[M+Na-2H]-	280.825	32859911
AllCCS	[M+HCOO]-	287.427	32859911
DeepCCS	[M+H]+	249.701	30932474
DeepCCS	[M-H]-	247.376	30932474
DeepCCS	[M-2H]-	280.262	30932474
DeepCCS	[M+Na]+	255.442	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	45.0483 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.96 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	6947.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1142.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	519.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	561.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	309.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1793.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1918.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	135.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	4070.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1487.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2273.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1507.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	836.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	258.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1127.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.3 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

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

FDB030665

KNApSAcK ID

Not Available

Chemspider ID

21239117

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74413500

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for all-trans-nonaprenyl diphosphate (HMDB0304263)

MOL for HMDB0304263 (all-trans-nonaprenyl diphosphate)

3D MOL for HMDB0304263 (all-trans-nonaprenyl diphosphate)

3D SDF for HMDB0304263 (all-trans-nonaprenyl diphosphate)

3D-SDF for HMDB0304263 (all-trans-nonaprenyl diphosphate)

PDB for HMDB0304263 (all-trans-nonaprenyl diphosphate)

3D PDB for HMDB0304263 (all-trans-nonaprenyl diphosphate)

SMILES for HMDB0304263 (all-trans-nonaprenyl diphosphate)

INCHI for HMDB0304263 (all-trans-nonaprenyl diphosphate)

Structure for HMDB0304263 (all-trans-nonaprenyl diphosphate)

3D Structure for HMDB0304263 (all-trans-nonaprenyl diphosphate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices