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Showing metabocard for Octaprenyl diphosphate (HMDB0001094)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2022-03-07 02:49:08 UTC
HMDB IDHMDB0001094
Secondary Accession Numbers
  • HMDB01094
Metabolite Identification
Common NameOctaprenyl diphosphate
DescriptionOctaprenyl diphosphate, also known as farnesylfarnesylgeraniol or OPP, belongs to the class of organic compounds known as tetraterpenoids. These are terpenoid molecules containing 10 consecutively linked isoprene units. Octaprenyl diphosphate is the precursor for the side chain of the isoprenoid quinones ubiquinone and menaquinone. It is a substrate of the enzyme trans-octaprenyltranstransferase (EC 2.5.1.11) in the steroid biosynthesis pathway.
Structure
Data?1592334817
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001094 (Octaprenyl diphosphate)


  Mrv0541 02231218552D          

 49 48  0  0  0  0            999 V2000
   -1.5318   -5.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260   -5.3631    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315   -5.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260   -4.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294   -6.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369   -5.3631    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8457   -5.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369   -4.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0403   -6.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329   -5.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2263   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9571   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4954   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9571   -4.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2949   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0257   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5640   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7564   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0257   -4.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3674   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0983   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6366   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8332   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4361   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1669   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7012   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8977   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5047   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2395   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7779   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9703   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2395   -4.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3081   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6500   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1116   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808   -4.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378   -5.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729   -5.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4729   -4.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6916   -5.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
 30 31  2  0  0  0  0
 12 49  1  0  0  0  0
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 31 33  1  0  0  0  0
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 15 16  2  0  0  0  0
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 18 13  1  0  0  0  0
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  1 10  1  0  0  0  0
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 11 12  2  0  0  0  0
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 28 22  1  0  0  0  0
 11 13  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0001094 (Octaprenyl diphosphate)

HMDB0001094
     RDKit          3D
Octaprenyl diphosphate
117116  0  0  0  0  0  0  0  0999 V2000
  -15.6295    0.7068   -2.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3826    0.6773   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5965   -0.5695   -1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9773    1.7928   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7412    1.8020    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7172    2.7772   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5211    2.7166    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6349    3.0756    1.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3026    2.3465    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1865    2.3109    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6246    0.9506    1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0391    0.2554    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8169   -0.1192   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7259   -0.0942    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0861   -0.7934   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6308   -2.1763   -0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5857   -2.4137    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400   -3.8683    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9169   -1.5104    0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546   -1.8269    1.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356   -1.1757    1.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -1.5226    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984   -2.9377    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -0.5703   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816   -0.7671   -1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    0.0086   -2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2461   -0.4644   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -1.8735   -1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245    0.3723   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6977   -0.0430    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0293    0.6806    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9508    0.2029    1.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6584    0.3217    3.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0952   -0.3591    1.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0705   -0.8635    2.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4338   -0.2514    2.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0369   -0.5116    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2533   -1.9010    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4020    0.4628    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0022    0.2087   -1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2759    0.7717   -1.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9858    0.5016   -2.6519 P   0  0  0  0  0  5  0  0  0  0  0  0
   13.2340   -0.6322   -3.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6022    0.0164   -2.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8231    1.8690   -3.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9177    3.2983   -2.7225 P   0  0  0  0  0  5  0  0  0  0  0  0
   14.4324    4.3795   -3.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4173    3.7868   -2.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0550    3.1460   -1.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.9770    2.0453    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0299    3.9989    2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1915    2.1065   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4636    2.7090    2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3510    2.9587    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4806    0.3385    1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9183    1.0170    2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7524    0.5247   -1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5324   -1.1860   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9057   -0.1942   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2474    0.1875    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2561   -2.5653   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2709   -4.0868    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -4.1668    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0293   -4.5447    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1328   -0.4567    0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -2.9261    2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630   -1.4703    2.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326   -1.4103    2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666   -0.0541    1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4624   -3.1794    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020   -3.2560   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1090    0.4594   -0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6861   -0.1822   -3.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6989   -1.9527   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954   -2.3995   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251   -2.4898   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755    1.4189   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3042    0.2305    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167    1.7739    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6958    0.8335    3.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6949   -0.6515    3.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1434   -1.9799    2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2440    1.4804    0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3291    0.6157   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1338   -0.8678   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8191    0.0288   -1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3738    3.8591   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6037    2.6669   -0.7226 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
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 38111  1  0
 39112  1  0
 40113  1  0
 40114  1  0
 44115  1  0
 48116  1  0
 49117  1  0
M  END
Download

3D SDF for HMDB0001094 (Octaprenyl diphosphate)


  Mrv0541 02231218552D          

 49 48  0  0  0  0            999 V2000
   -1.5318   -5.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260   -5.3631    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315   -5.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260   -4.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294   -6.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369   -5.3631    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8457   -5.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369   -4.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0403   -6.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329   -5.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2263   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9571   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4954   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9571   -4.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2949   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0257   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5640   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7564   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0257   -4.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3674   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0983   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6366   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8332   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0983   -4.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4361   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1669   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7012   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8977   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1669   -4.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5047   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2395   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7779   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9703   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2395   -4.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3081   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3081   -4.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116   -5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808   -4.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378   -5.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729   -5.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794   -5.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729   -4.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6916   -5.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
 30 31  2  0  0  0  0
 12 49  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 12 14  1  0  0  0  0
 31 34  1  0  0  0  0
 33 27  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 15 16  2  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 38 32  1  0  0  0  0
 15 17  1  0  0  0  0
 40 41  2  0  0  0  0
 16 18  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 16 19  1  0  0  0  0
 41 44  1  0  0  0  0
 43 37  1  0  0  0  0
 18 13  1  0  0  0  0
 20 21  2  0  0  0  0
 10 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 42  1  0  0  0  0
 20 22  1  0  0  0  0
  1 10  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 17  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 11 12  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 22  1  0  0  0  0
 11 13  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001094

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+

> <INCHI_KEY>
IKKLDISSULFFQO-DJMILUHSSA-N

> <FORMULA>
C40H68O7P2

> <MOLECULAR_WEIGHT>
722.9112

> <EXACT_MASS>
722.444027554

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
86.26483405216398

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]oxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
7.60

> <JCHEM_LOGP>
11.915304435666666

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1843406094078315

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7672186885241006

> <JCHEM_POLAR_SURFACE_AREA>
113.28999999999999

> <JCHEM_REFRACTIVITY>
215.74350000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octaprenyl pyrophosphate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0001094 (Octaprenyl diphosphate)

HMDB0001094
     RDKit          3D
Octaprenyl diphosphate
117116  0  0  0  0  0  0  0  0999 V2000
  -15.6295    0.7068   -2.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3826    0.6773   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5965   -0.5695   -1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9773    1.7928   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7412    1.8020    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7172    2.7772   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5211    2.7166    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6349    3.0756    1.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3026    2.3465    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1865    2.3109    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6246    0.9506    1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0391    0.2554    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8169   -0.1192   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7259   -0.0942    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0861   -0.7934   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6308   -2.1763   -0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5857   -2.4137    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400   -3.8683    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9169   -1.5104    0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546   -1.8269    1.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356   -1.1757    1.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -1.5226    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984   -2.9377    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -0.5703   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816   -0.7671   -1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    0.0086   -2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2461   -0.4644   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -1.8735   -1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245    0.3723   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6977   -0.0430    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0293    0.6806    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9508    0.2029    1.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6584    0.3217    3.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0952   -0.3591    1.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0705   -0.8635    2.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4338   -0.2514    2.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0369   -0.5116    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2533   -1.9010    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4020    0.4628    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0022    0.2087   -1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2759    0.7717   -1.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9858    0.5016   -2.6519 P   0  0  0  0  0  5  0  0  0  0  0  0
   13.2340   -0.6322   -3.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6022    0.0164   -2.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8231    1.8690   -3.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9177    3.2983   -2.7225 P   0  0  0  0  0  5  0  0  0  0  0  0
   14.4324    4.3795   -3.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4173    3.7868   -2.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0550    3.1460   -1.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0931    1.6987   -2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4034    0.3779   -3.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3643   -0.0147   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5557   -0.8391   -0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0615   -1.3558   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5713   -0.3624   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5306    2.7219   -0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9770    2.0453    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2962    0.7620    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3725    2.4876   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1259    3.7988   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0299    3.9989    2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3505    2.2360    2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7158    3.3024    2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1915    2.1065   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4636    2.7090    2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3510    2.9587    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4806    0.3385    1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9183    1.0170    2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7524    0.5247   -1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5324   -1.1860   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9057   -0.1942   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2474    0.1875    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1527   -0.1863   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6724   -0.7427   -1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5001   -2.8695   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2561   -2.5653   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2709   -4.0868    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -4.1668    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0293   -4.5447    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1328   -0.4567    0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -2.9261    2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630   -1.4703    2.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326   -1.4103    2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666   -0.0541    1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4624   -3.1794    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020   -3.2560   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593   -3.5858    0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    0.4594   -0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228   -1.8721   -1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670   -0.4484   -2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268    1.0869   -1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861   -0.1822   -3.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6989   -1.9527   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954   -2.3995   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251   -2.4898   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755    1.4189   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074   -1.1222    0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    0.2305    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167    1.7739    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4425    0.5103   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6782   -0.6989    3.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958    0.8335    3.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347    0.9147    3.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531   -0.4645    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949   -0.6515    3.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1434   -1.9799    2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1311   -0.7061    3.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4217    0.8401    2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3299   -2.1805    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7451   -2.5926    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8538   -2.1216   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2440    1.4804    0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3291    0.6157   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1338   -0.8678   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8191    0.0288   -1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3738    3.8591   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6037    2.6669   -0.7226 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
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 24 25  1  0
 25 26  1  0
 26 27  1  0
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 27 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 42 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 46 49  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  8 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 13 69  1  0
 13 70  1  0
 13 71  1  0
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 15 73  1  0
 15 74  1  0
 16 75  1  0
 16 76  1  0
 18 77  1  0
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 19 80  1  0
 20 81  1  0
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 23 85  1  0
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 31100  1  0
 33101  1  0
 33102  1  0
 33103  1  0
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 35106  1  0
 36107  1  0
 36108  1  0
 38109  1  0
 38110  1  0
 38111  1  0
 39112  1  0
 40113  1  0
 40114  1  0
 44115  1  0
 48116  1  0
 49117  1  0
M  END
Download

PDB for HMDB0001094 (Octaprenyl diphosphate)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      -2.859  -9.981   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0      -4.529 -10.011   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0      -6.032 -10.011   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.529  -8.508   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -4.535 -11.515   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0      -7.536 -10.011   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      -9.045 -10.011   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -7.536  -8.508   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -7.542 -11.515   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.741  -9.379   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.756 -10.081   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.120  -9.367   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      36.391  -9.367   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      39.120  -7.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.284 -10.081   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.648  -9.367   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.919  -9.367   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.012 -10.081   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.648  -7.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.819 -10.081   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.183  -9.367   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.455  -9.367   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.555 -10.081   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.183  -7.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.347 -10.081   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.712  -9.367   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.976  -9.367   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.076 -10.081   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.712  -7.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.875 -10.081   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.247  -9.367   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.519  -9.367   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.611 -10.081   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.247  -7.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.411 -10.081   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.775  -9.367   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.039  -9.367   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.139 -10.081   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.775  -7.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.947 -10.081   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.311  -9.367   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.583  -9.367   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.675 -10.081   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.311  -7.930   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.444 -10.079   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.883  -9.379   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.202 -10.079   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.883  -8.002   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      40.491 -10.079   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    5    1    3    4                                             
CONECT    3    6    2                                                       
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    3    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10   45    1                                                       
CONECT   11   12   13                                                       
CONECT   12   49   14   11                                                  
CONECT   13   18   11                                                       
CONECT   14   12                                                            
CONECT   15   16   17                                                       
CONECT   16   15   18   19                                                  
CONECT   17   15   23                                                       
CONECT   18   16   13                                                       
CONECT   19   16                                                            
CONECT   20   21   22                                                       
CONECT   21   20   23   24                                                  
CONECT   22   20   28                                                       
CONECT   23   21   17                                                       
CONECT   24   21                                                            
CONECT   25   26   27                                                       
CONECT   26   25   28   29                                                  
CONECT   27   33   25                                                       
CONECT   28   26   22                                                       
CONECT   29   26                                                            
CONECT   30   31   32                                                       
CONECT   31   30   33   34                                                  
CONECT   32   30   38                                                       
CONECT   33   31   27                                                       
CONECT   34   31                                                            
CONECT   35   36   37                                                       
CONECT   36   35   38   39                                                  
CONECT   37   35   43                                                       
CONECT   38   36   32                                                       
CONECT   39   36                                                            
CONECT   40   41   42                                                       
CONECT   41   40   43   44                                                  
CONECT   42   40   47                                                       
CONECT   43   41   37                                                       
CONECT   44   41                                                            
CONECT   45   10   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46   42                                                       
CONECT   48   46                                                            
CONECT   49   12                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   96    0
END
Download

3D PDB for HMDB0001094 (Octaprenyl diphosphate)

COMPND    HMDB0001094
HETATM    1  C1  UNL     1     -15.630   0.707  -2.051  1.00  0.00           C  
HETATM    2  C2  UNL     1     -14.383   0.677  -1.246  1.00  0.00           C  
HETATM    3  C3  UNL     1     -13.596  -0.570  -1.103  1.00  0.00           C  
HETATM    4  C4  UNL     1     -13.977   1.793  -0.652  1.00  0.00           C  
HETATM    5  C5  UNL     1     -12.741   1.802   0.158  1.00  0.00           C  
HETATM    6  C6  UNL     1     -11.717   2.777  -0.389  1.00  0.00           C  
HETATM    7  C7  UNL     1     -10.521   2.717   0.520  1.00  0.00           C  
HETATM    8  C8  UNL     1     -10.635   3.076   1.958  1.00  0.00           C  
HETATM    9  C9  UNL     1      -9.303   2.346   0.077  1.00  0.00           C  
HETATM   10  C10 UNL     1      -8.186   2.311   1.026  1.00  0.00           C  
HETATM   11  C11 UNL     1      -7.625   0.951   1.245  1.00  0.00           C  
HETATM   12  C12 UNL     1      -7.039   0.255   0.101  1.00  0.00           C  
HETATM   13  C13 UNL     1      -7.817  -0.119  -1.076  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.726  -0.094   0.157  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.086  -0.793  -0.969  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.631  -2.176  -0.725  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.586  -2.414   0.250  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.240  -3.868   0.530  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.917  -1.510   0.929  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.855  -1.827   1.920  1.00  0.00           C  
HETATM   21  C21 UNL     1      -0.536  -1.176   1.652  1.00  0.00           C  
HETATM   22  C22 UNL     1       0.088  -1.523   0.361  1.00  0.00           C  
HETATM   23  C23 UNL     1       0.398  -2.938   0.046  1.00  0.00           C  
HETATM   24  C24 UNL     1       0.364  -0.570  -0.518  1.00  0.00           C  
HETATM   25  C25 UNL     1       0.982  -0.767  -1.837  1.00  0.00           C  
HETATM   26  C26 UNL     1       2.267   0.009  -2.002  1.00  0.00           C  
HETATM   27  C27 UNL     1       3.246  -0.464  -0.991  1.00  0.00           C  
HETATM   28  C28 UNL     1       3.687  -1.874  -1.051  1.00  0.00           C  
HETATM   29  C29 UNL     1       3.725   0.372  -0.089  1.00  0.00           C  
HETATM   30  C30 UNL     1       4.698  -0.043   0.941  1.00  0.00           C  
HETATM   31  C31 UNL     1       6.029   0.681   0.853  1.00  0.00           C  
HETATM   32  C32 UNL     1       6.951   0.203   1.924  1.00  0.00           C  
HETATM   33  C33 UNL     1       6.658   0.322   3.358  1.00  0.00           C  
HETATM   34  C34 UNL     1       8.095  -0.359   1.542  1.00  0.00           C  
HETATM   35  C35 UNL     1       9.070  -0.863   2.529  1.00  0.00           C  
HETATM   36  C36 UNL     1      10.434  -0.251   2.435  1.00  0.00           C  
HETATM   37  C37 UNL     1      11.037  -0.512   1.096  1.00  0.00           C  
HETATM   38  C38 UNL     1      11.253  -1.901   0.654  1.00  0.00           C  
HETATM   39  C39 UNL     1      11.402   0.463   0.261  1.00  0.00           C  
HETATM   40  C40 UNL     1      12.002   0.209  -1.069  1.00  0.00           C  
HETATM   41  O1  UNL     1      13.276   0.772  -1.168  1.00  0.00           O  
HETATM   42  P1  UNL     1      13.986   0.502  -2.652  1.00  0.00           P  
HETATM   43  O2  UNL     1      13.234  -0.632  -3.338  1.00  0.00           O  
HETATM   44  O3  UNL     1      15.602   0.016  -2.526  1.00  0.00           O  
HETATM   45  O4  UNL     1      13.823   1.869  -3.619  1.00  0.00           O  
HETATM   46  P2  UNL     1      13.918   3.298  -2.723  1.00  0.00           P  
HETATM   47  O5  UNL     1      14.432   4.380  -3.648  1.00  0.00           O  
HETATM   48  O6  UNL     1      12.417   3.787  -2.148  1.00  0.00           O  
HETATM   49  O7  UNL     1      15.055   3.146  -1.464  1.00  0.00           O  
HETATM   50  H1  UNL     1     -16.093   1.699  -2.035  1.00  0.00           H  
HETATM   51  H2  UNL     1     -15.403   0.378  -3.088  1.00  0.00           H  
HETATM   52  H3  UNL     1     -16.364  -0.015  -1.632  1.00  0.00           H  
HETATM   53  H4  UNL     1     -13.556  -0.839  -0.028  1.00  0.00           H  
HETATM   54  H5  UNL     1     -14.062  -1.356  -1.729  1.00  0.00           H  
HETATM   55  H6  UNL     1     -12.571  -0.362  -1.521  1.00  0.00           H  
HETATM   56  H7  UNL     1     -14.531   2.722  -0.736  1.00  0.00           H  
HETATM   57  H8  UNL     1     -12.977   2.045   1.209  1.00  0.00           H  
HETATM   58  H9  UNL     1     -12.296   0.762   0.190  1.00  0.00           H  
HETATM   59  H10 UNL     1     -11.372   2.488  -1.386  1.00  0.00           H  
HETATM   60  H11 UNL     1     -12.126   3.799  -0.318  1.00  0.00           H  
HETATM   61  H12 UNL     1     -10.030   3.999   2.133  1.00  0.00           H  
HETATM   62  H13 UNL     1     -10.351   2.236   2.595  1.00  0.00           H  
HETATM   63  H14 UNL     1     -11.716   3.302   2.178  1.00  0.00           H  
HETATM   64  H15 UNL     1      -9.192   2.106  -0.960  1.00  0.00           H  
HETATM   65  H16 UNL     1      -8.464   2.709   2.035  1.00  0.00           H  
HETATM   66  H17 UNL     1      -7.351   2.959   0.653  1.00  0.00           H  
HETATM   67  H18 UNL     1      -8.481   0.338   1.684  1.00  0.00           H  
HETATM   68  H19 UNL     1      -6.918   1.017   2.116  1.00  0.00           H  
HETATM   69  H20 UNL     1      -7.752   0.525  -1.948  1.00  0.00           H  
HETATM   70  H21 UNL     1      -7.532  -1.186  -1.318  1.00  0.00           H  
HETATM   71  H22 UNL     1      -8.906  -0.194  -0.788  1.00  0.00           H  
HETATM   72  H23 UNL     1      -5.247   0.188   1.079  1.00  0.00           H  
HETATM   73  H24 UNL     1      -4.153  -0.186  -1.219  1.00  0.00           H  
HETATM   74  H25 UNL     1      -5.672  -0.743  -1.906  1.00  0.00           H  
HETATM   75  H26 UNL     1      -5.500  -2.869  -0.517  1.00  0.00           H  
HETATM   76  H27 UNL     1      -4.256  -2.565  -1.730  1.00  0.00           H  
HETATM   77  H28 UNL     1      -3.271  -4.087   1.609  1.00  0.00           H  
HETATM   78  H29 UNL     1      -2.312  -4.167   0.014  1.00  0.00           H  
HETATM   79  H30 UNL     1      -4.029  -4.545   0.084  1.00  0.00           H  
HETATM   80  H31 UNL     1      -3.133  -0.457   0.741  1.00  0.00           H  
HETATM   81  H32 UNL     1      -1.739  -2.926   2.060  1.00  0.00           H  
HETATM   82  H33 UNL     1      -2.263  -1.470   2.911  1.00  0.00           H  
HETATM   83  H34 UNL     1       0.133  -1.410   2.516  1.00  0.00           H  
HETATM   84  H35 UNL     1      -0.667  -0.054   1.722  1.00  0.00           H  
HETATM   85  H36 UNL     1       1.462  -3.179   0.151  1.00  0.00           H  
HETATM   86  H37 UNL     1       0.002  -3.256  -0.953  1.00  0.00           H  
HETATM   87  H38 UNL     1      -0.159  -3.586   0.782  1.00  0.00           H  
HETATM   88  H39 UNL     1       0.109   0.459  -0.238  1.00  0.00           H  
HETATM   89  H40 UNL     1       1.123  -1.872  -1.965  1.00  0.00           H  
HETATM   90  H41 UNL     1       0.267  -0.448  -2.634  1.00  0.00           H  
HETATM   91  H42 UNL     1       2.027   1.087  -1.890  1.00  0.00           H  
HETATM   92  H43 UNL     1       2.686  -0.182  -3.036  1.00  0.00           H  
HETATM   93  H44 UNL     1       4.699  -1.953  -1.547  1.00  0.00           H  
HETATM   94  H45 UNL     1       3.695  -2.400  -0.079  1.00  0.00           H  
HETATM   95  H46 UNL     1       3.025  -2.490  -1.701  1.00  0.00           H  
HETATM   96  H47 UNL     1       3.376   1.419  -0.116  1.00  0.00           H  
HETATM   97  H48 UNL     1       4.807  -1.122   0.966  1.00  0.00           H  
HETATM   98  H49 UNL     1       4.304   0.231   1.970  1.00  0.00           H  
HETATM   99  H50 UNL     1       5.917   1.774   0.994  1.00  0.00           H  
HETATM  100  H51 UNL     1       6.443   0.510  -0.154  1.00  0.00           H  
HETATM  101  H52 UNL     1       6.678  -0.699   3.838  1.00  0.00           H  
HETATM  102  H53 UNL     1       5.696   0.833   3.568  1.00  0.00           H  
HETATM  103  H54 UNL     1       7.435   0.915   3.888  1.00  0.00           H  
HETATM  104  H55 UNL     1       8.353  -0.465   0.475  1.00  0.00           H  
HETATM  105  H56 UNL     1       8.695  -0.652   3.563  1.00  0.00           H  
HETATM  106  H57 UNL     1       9.143  -1.980   2.398  1.00  0.00           H  
HETATM  107  H58 UNL     1      11.131  -0.706   3.176  1.00  0.00           H  
HETATM  108  H59 UNL     1      10.422   0.840   2.667  1.00  0.00           H  
HETATM  109  H60 UNL     1      12.330  -2.180   0.705  1.00  0.00           H  
HETATM  110  H61 UNL     1      10.745  -2.593   1.355  1.00  0.00           H  
HETATM  111  H62 UNL     1      10.854  -2.122  -0.360  1.00  0.00           H  
HETATM  112  H63 UNL     1      11.244   1.480   0.591  1.00  0.00           H  
HETATM  113  H64 UNL     1      11.329   0.616  -1.875  1.00  0.00           H  
HETATM  114  H65 UNL     1      12.134  -0.868  -1.298  1.00  0.00           H  
HETATM  115  H66 UNL     1      15.819   0.029  -1.544  1.00  0.00           H  
HETATM  116  H67 UNL     1      12.374   3.859  -1.163  1.00  0.00           H  
HETATM  117  H68 UNL     1      14.604   2.667  -0.723  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3    4    4
CONECT    3   53   54   55
CONECT    4    5   56
CONECT    5    6   57   58
CONECT    6    7   59   60
CONECT    7    8    9    9
CONECT    8   61   62   63
CONECT    9   10   64
CONECT   10   11   65   66
CONECT   11   12   67   68
CONECT   12   13   14   14
CONECT   13   69   70   71
CONECT   14   15   72
CONECT   15   16   73   74
CONECT   16   17   75   76
CONECT   17   18   19   19
CONECT   18   77   78   79
CONECT   19   20   80
CONECT   20   21   81   82
CONECT   21   22   83   84
CONECT   22   23   24   24
CONECT   23   85   86   87
CONECT   24   25   88
CONECT   25   26   89   90
CONECT   26   27   91   92
CONECT   27   28   29   29
CONECT   28   93   94   95
CONECT   29   30   96
CONECT   30   31   97   98
CONECT   31   32   99  100
CONECT   32   33   34   34
CONECT   33  101  102  103
CONECT   34   35  104
CONECT   35   36  105  106
CONECT   36   37  107  108
CONECT   37   38   39   39
CONECT   38  109  110  111
CONECT   39   40  112
CONECT   40   41  113  114
CONECT   41   42
CONECT   42   43   43   44   45
CONECT   44  115
CONECT   45   46
CONECT   46   47   47   48   49
CONECT   48  116
CONECT   49  117
END
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SMILES for HMDB0001094 (Octaprenyl diphosphate)

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O
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INCHI for HMDB0001094 (Octaprenyl diphosphate)

InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-octaenyl trihydrogen diphosphATEChEBI
all-trans-Octaprenyl pyrophosphateChEBI
FarnesylfarnesylgeraniolChEBI
(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-octaenyl trihydrogen diphosphoric acidGenerator
all-trans-Octaprenyl pyrophosphoric acidGenerator
Octaprenyl diphosphoric acidGenerator
all-trans-Octaprenyl diphosphateHMDB
Octaprenyl pyrophosphateHMDB
OPPHMDB
Chemical FormulaC40H68O7P2
Average Molecular Weight722.9112
Monoisotopic Molecular Weight722.444027554
IUPAC Name{[hydroxy({[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]oxy})phosphoryl]oxy}phosphonic acid
Traditional Nameoctaprenyl pyrophosphate
CAS Registry Number64732-94-1
SMILES
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O
InChI Identifier
InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+
InChI KeyIKKLDISSULFFQO-DJMILUHSSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetraterpenoids. These are terpenoid molecules containing 10 consecutively linked isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTetraterpenoids
Direct ParentTetraterpenoids
Alternative Parents
Substituents
  • Tetraterpenoid
  • Bactoprenol diphosphate
  • Polyprenyl diphosphate
  • Polyprenyl monophosphate
  • Polyprenyl phosphate skeleton
  • Isoprenoid phosphate
  • Organic pyrophosphate
  • Monoalkyl phosphate
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00037 g/LALOGPS
logP7.6ALOGPS
logP11.92ChemAxon
logS-6.3ALOGPS
pKa (Strongest Acidic)1.77ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.29 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity215.74 m³·mol⁻¹ChemAxon
Polarizability86.26 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+273.25532859911
AllCCS[M-H]-258.86432859911
DeepCCS[M+H]+255.04530932474
DeepCCS[M-H]-252.64930932474
DeepCCS[M-2H]-285.5930932474
DeepCCS[M+Na]+260.78530932474
AllCCS[M+H]+273.332859911
AllCCS[M+H-H2O]+272.232859911
AllCCS[M+NH4]+274.232859911
AllCCS[M+Na]+274.532859911
AllCCS[M-H]-258.932859911
AllCCS[M+Na-2H]-263.932859911
AllCCS[M+HCOO]-269.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Octaprenyl diphosphateCC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O5387.8Standard polar33892256
Octaprenyl diphosphateCC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O4093.3Standard non polar33892256
Octaprenyl diphosphateCC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O4833.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Octaprenyl diphosphate,1TMS,isomer #1CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O[Si](C)(C)C)OP(=O)(O)O4810.0Semi standard non polar33892256
Octaprenyl diphosphate,1TMS,isomer #1CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O[Si](C)(C)C)OP(=O)(O)O3838.4Standard non polar33892256
Octaprenyl diphosphate,1TMS,isomer #1CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O[Si](C)(C)C)OP(=O)(O)O5785.9Standard polar33892256
Octaprenyl diphosphate,1TMS,isomer #2CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O[Si](C)(C)C4826.0Semi standard non polar33892256
Octaprenyl diphosphate,1TMS,isomer #2CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O[Si](C)(C)C3838.9Standard non polar33892256
Octaprenyl diphosphate,1TMS,isomer #2CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O[Si](C)(C)C5807.7Standard polar33892256
Octaprenyl diphosphate,2TMS,isomer #1CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C4708.6Semi standard non polar33892256
Octaprenyl diphosphate,2TMS,isomer #1CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C3868.3Standard non polar33892256
Octaprenyl diphosphate,2TMS,isomer #1CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C5213.6Standard polar33892256
Octaprenyl diphosphate,2TMS,isomer #2CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C4700.8Semi standard non polar33892256
Octaprenyl diphosphate,2TMS,isomer #2CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C3844.6Standard non polar33892256
Octaprenyl diphosphate,2TMS,isomer #2CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C5219.9Standard polar33892256
Octaprenyl diphosphate,1TBDMS,isomer #1CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O5009.6Semi standard non polar33892256
Octaprenyl diphosphate,1TBDMS,isomer #1CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O3968.5Standard non polar33892256
Octaprenyl diphosphate,1TBDMS,isomer #1CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O5817.3Standard polar33892256
Octaprenyl diphosphate,1TBDMS,isomer #2CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C4997.4Semi standard non polar33892256
Octaprenyl diphosphate,1TBDMS,isomer #2CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C3975.4Standard non polar33892256
Octaprenyl diphosphate,1TBDMS,isomer #2CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C5837.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Octaprenyl diphosphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ar4-9586675700-c09c2172d7687ee2bec82017-11-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octaprenyl diphosphate 10V, Positive-QTOFsplash10-0595-0201096600-12d9480675cd5f3678942015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octaprenyl diphosphate 20V, Positive-QTOFsplash10-0002-3212193000-99403f42aaf79fd7add22015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octaprenyl diphosphate 40V, Positive-QTOFsplash10-00ke-2335391000-ecd9b80ad726186992c42015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octaprenyl diphosphate 10V, Negative-QTOFsplash10-00di-0400000900-88615cb1e1738fc988da2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octaprenyl diphosphate 20V, Negative-QTOFsplash10-004i-9400000000-62cd480f8009a6a203902015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octaprenyl diphosphate 40V, Negative-QTOFsplash10-004i-9000000000-fdd80c5aec3a18d6c4d02015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octaprenyl diphosphate 10V, Negative-QTOFsplash10-00di-0000000900-0e05243384d31408f1172021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octaprenyl diphosphate 20V, Negative-QTOFsplash10-00di-2400012900-2af9ecf51e941f2cf27e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octaprenyl diphosphate 40V, Negative-QTOFsplash10-056r-9400000000-12bf027442e46427ee3b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octaprenyl diphosphate 10V, Positive-QTOFsplash10-00di-1100045900-3d26e24195e3426533cb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octaprenyl diphosphate 20V, Positive-QTOFsplash10-0f7n-0001189000-532965cd65681f27a3702021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octaprenyl diphosphate 40V, Positive-QTOFsplash10-02dj-0529441000-76d7ae0a97092fd5d7a82021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022423
KNApSAcK IDNot Available
Chemspider ID4444251
KEGG Compound IDC04146
BioCyc IDOCTAPRENYL-DIPHOSPHATE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6000
PubChem Compound5280651
PDB IDNot Available
ChEBI ID16275
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Okada K, Suzuki K, Kamiya Y, Zhu X, Fujisaki S, Nishimura Y, Nishino T, Nakagawa T, Kawamukai M, Matsuda H: Polyprenyl diphosphate synthase essentially defines the length of the side chain of ubiquinone. Biochim Biophys Acta. 1996 Aug 16;1302(3):217-23. [PubMed:8765142 ]