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Showing metabocard for 3-Decaprenyl-4,5-dihydroxybenzoate (HMDB0060249)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-09 21:13:23 UTC
Update Date2022-03-07 03:17:42 UTC
HMDB IDHMDB0060249
Secondary Accession Numbers
  • HMDB60249
Metabolite Identification
Common Name3-Decaprenyl-4,5-dihydroxybenzoate
Description3-Decaprenyl-4,5-dihydroxybenzoate, also known as 3,4-dihydroxy-5-decaprenylbenzoic acid, belongs to the class of organic compounds known as polyprenylbenzene-1,2-diols. Polyprenylbenzene-1,2-diols are compounds containing a polyisoprene chain attached to a catechol group. 3-Decaprenyl-4,5-dihydroxybenzoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1563866035
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060249 (3-Decaprenyl-4,5-dihydroxybenzoate)


  Mrv0541 05091314132D          

 61 61  0  0  0  0            999 V2000
  -13.5749   25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   21.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0026   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 21 12  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
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 25 14  1  0  0  0  0
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 27 15  1  0  0  0  0
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 31 17  1  0  0  0  0
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 33 18  1  0  0  0  0
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 35 19  1  0  0  0  0
 36 19  1  0  0  0  0
 37 20  1  0  0  0  0
 38 20  1  0  0  0  0
 40 39  1  0  0  0  0
 43  1  1  0  0  0  0
 43  2  1  0  0  0  0
 43 21  2  0  0  0  0
 44  3  1  0  0  0  0
 44 22  1  0  0  0  0
 44 23  2  0  0  0  0
 45  4  1  0  0  0  0
 45 24  1  0  0  0  0
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 46 26  1  0  0  0  0
 46 27  2  0  0  0  0
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 47 28  1  0  0  0  0
 47 29  2  0  0  0  0
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 48 30  1  0  0  0  0
 48 31  2  0  0  0  0
 49  8  1  0  0  0  0
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 50 35  2  0  0  0  0
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 51 36  1  0  0  0  0
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 59 56  1  0  0  0  0
 60 57  2  0  0  0  0
 61 57  1  0  0  0  0
M  END
Download

3D MOL for HMDB0060249 (3-Decaprenyl-4,5-dihydroxybenzoate)

HMDB0060249
     RDKit          3D
3-Decaprenyl-4,5-dihydroxybenzoate
147147  0  0  0  0  0  0  0  0999 V2000
   15.1562   -4.1076    1.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7206   -2.7532    2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8656   -2.2058    3.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0970   -2.0352    0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6593   -0.6835    1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8721    0.4061    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4851    0.4890    0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5210   -0.6236    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0507    1.6219    1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6862    1.7568    2.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8896    2.8217    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8217    2.4895   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9970    2.4758   -0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6136    2.2314   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5567    1.9009   -2.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9370    0.5686   -2.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5307    0.3894   -2.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8777   -0.9751   -2.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997    1.3352   -1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2784    1.0594   -1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8271    1.3555    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411    1.0548    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936    1.2837    1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    0.6143   -0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    0.3076   -0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610   -1.1832   -1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6522   -1.6109   -1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544   -3.0318   -1.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -0.7412   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671   -1.1735   -1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6842   -0.9407   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273    0.4778    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799    1.2079    0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0042    1.0842    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822    2.4944    0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4281    2.6364    1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5883    2.1533    0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8646    2.8362   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3681    1.1583    1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4916    0.7509    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3940   -0.7451   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4354   -1.2153   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5680   -2.6709   -1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2463   -0.3345   -1.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2788   -0.7896   -2.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6244   -0.2760   -2.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0932   -0.7307   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3846   -0.3645    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1978   -1.4589   -0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7154   -1.9385    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0782   -1.3204    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1966   -0.2932    1.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4469    0.2877    1.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5649    1.3781    2.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5602    1.7812    3.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8260    1.9413    3.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5650   -0.1520    1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4448   -1.1923    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5839   -1.6116   -0.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1973   -1.7553    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0299   -2.7928   -0.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9456   -4.8627    1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5763   -4.2053    0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4227   -4.3296    2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2994   -1.2346    3.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4791   -2.9183    4.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9348   -1.9689    3.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9975   -2.4487   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7363   -0.4418    2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7067   -0.6876    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3939    1.3691    0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8802    0.2943   -0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8833   -1.3792    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5436   -0.2789    0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3038   -1.1157    1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7337    2.4471    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6830    2.0529    3.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0989    0.8197    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8644    2.8756    1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4057    3.8084    1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7521    3.2051   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2125    1.5105   -1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9247    2.8792   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7803    2.2903    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0525    2.7196   -2.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5782    1.8482   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1136    0.3020   -3.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5503   -0.1716   -1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1350   -0.9902   -2.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019   -1.3201   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6769   -1.6968   -2.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0429    2.3451   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6969    1.7212   -1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0204    0.0008   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834    2.4663    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3248    0.7824    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    0.3117    1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142    1.9501    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3949    1.6874    2.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821    0.4620   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340    0.8416   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257    0.6126    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -1.7689   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345   -1.3659   -1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089   -3.4385   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2892   -3.6191   -1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554    0.2843   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6998   -1.3330   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3681    1.9996    2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6325    3.6804    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6407    2.1940   -1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9234    3.2139   -0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1749    0.6800    1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3260    1.2502   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4758    0.9949    0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3995   -0.9954   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4329   -1.2565    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5708   -3.0048   -1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2622   -2.9043   -2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8496   -3.2116   -0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1707    0.7361   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3436   -1.9055   -2.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0345   -0.3824   -3.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3276   -0.6333   -2.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6315    0.8481   -2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8022    0.5949    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0850   -0.0940    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.7663   -1.7315   -1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.9362   -3.0438    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3339    0.0748    2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6041    1.3234    3.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -19.5441   -2.3573   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7588   -3.1754   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57145  1  0
 59146  1  0
 61147  1  0
M  END
Download

3D SDF for HMDB0060249 (3-Decaprenyl-4,5-dihydroxybenzoate)


  Mrv0541 05091314132D          

 61 61  0  0  0  0            999 V2000
  -13.5749   25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   21.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   25.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   23.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 21 12  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
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 25 14  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
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 29 16  1  0  0  0  0
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 31 17  1  0  0  0  0
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 33 18  1  0  0  0  0
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 35 19  1  0  0  0  0
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 37 20  1  0  0  0  0
 38 20  1  0  0  0  0
 40 39  1  0  0  0  0
 43  1  1  0  0  0  0
 43  2  1  0  0  0  0
 43 21  2  0  0  0  0
 44  3  1  0  0  0  0
 44 22  1  0  0  0  0
 44 23  2  0  0  0  0
 45  4  1  0  0  0  0
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 45 25  2  0  0  0  0
 46  5  1  0  0  0  0
 46 26  1  0  0  0  0
 46 27  2  0  0  0  0
 47  6  1  0  0  0  0
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 48  7  1  0  0  0  0
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 49  8  1  0  0  0  0
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 50  9  1  0  0  0  0
 50 34  1  0  0  0  0
 50 35  2  0  0  0  0
 51 10  1  0  0  0  0
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 51 37  2  0  0  0  0
 52 11  1  0  0  0  0
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 55 42  1  0  0  0  0
 56 53  1  0  0  0  0
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 58 55  1  0  0  0  0
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 60 57  2  0  0  0  0
 61 57  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060249

> <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\CC\C(C)=C\CC\C(C)=C\CC1=CC(=CC(O)=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C57H86O4/c1-43(2)21-12-22-44(3)23-13-24-45(4)25-14-26-46(5)27-15-28-47(6)29-16-30-48(7)31-17-32-49(8)33-18-34-50(9)35-19-36-51(10)37-20-38-52(11)39-40-53-41-54(57(60)61)42-55(58)56(53)59/h21,23,25,27,29,31,33,35,37,39,41-42,58-59H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,60,61)/b44-23+,45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+

> <INCHI_KEY>
HGWUGDIATLOPBN-BHZQGFRMSA-N

> <FORMULA>
C57H86O4

> <MOLECULAR_WEIGHT>
835.2903

> <EXACT_MASS>
834.65261124

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
107.58558758077584

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4,5-dihydroxybenzoic acid

> <ALOGPS_LOGP>
9.80

> <JCHEM_LOGP>
17.689693554999998

> <ALOGPS_LOGS>
-6.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.279265526650002

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.128167445845988

> <JCHEM_PKA_STRONGEST_BASIC>
-6.349574389344849

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
275.74219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4,5-dihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060249 (3-Decaprenyl-4,5-dihydroxybenzoate)

HMDB0060249
     RDKit          3D
3-Decaprenyl-4,5-dihydroxybenzoate
147147  0  0  0  0  0  0  0  0999 V2000
   15.1562   -4.1076    1.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0060249 (3-Decaprenyl-4,5-dihydroxybenzoate)

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0     -25.340  48.510   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -22.673  48.510   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -20.005  43.890   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -17.338  39.270   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.671  34.650   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003  30.030   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336  25.410   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668  20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -22.673  45.430   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -20.005  40.810   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -17.338  36.190   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.671  31.570   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.003  26.950   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336  22.330   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  17.710   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -24.006  46.200   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -22.673  43.890   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -21.339  41.580   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -20.005  39.270   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -18.672  36.960   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.338  34.650   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -16.004  32.340   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -14.671  30.030   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.337  27.720   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.003  25.410   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.669  23.100   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.336  20.790   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.002  18.480   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -24.006  47.740   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -21.339  43.120   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -18.672  38.500   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -16.004  33.880   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.337  29.260   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.669  24.640   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.002  20.020   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
CONECT    1   43                                                            
CONECT    2   43                                                            
CONECT    3   44                                                            
CONECT    4   45                                                            
CONECT    5   46                                                            
CONECT    6   47                                                            
CONECT    7   48                                                            
CONECT    8   49                                                            
CONECT    9   50                                                            
CONECT   10   51                                                            
CONECT   11   52                                                            
CONECT   12   21   22                                                       
CONECT   13   23   24                                                       
CONECT   14   25   26                                                       
CONECT   15   27   28                                                       
CONECT   16   29   30                                                       
CONECT   17   31   32                                                       
CONECT   18   33   34                                                       
CONECT   19   35   36                                                       
CONECT   20   37   38                                                       
CONECT   21   12   43                                                       
CONECT   22   12   44                                                       
CONECT   23   13   44                                                       
CONECT   24   13   45                                                       
CONECT   25   14   45                                                       
CONECT   26   14   46                                                       
CONECT   27   15   46                                                       
CONECT   28   15   47                                                       
CONECT   29   16   47                                                       
CONECT   30   16   48                                                       
CONECT   31   17   48                                                       
CONECT   32   17   49                                                       
CONECT   33   18   49                                                       
CONECT   34   18   50                                                       
CONECT   35   19   50                                                       
CONECT   36   19   51                                                       
CONECT   37   20   51                                                       
CONECT   38   20   52                                                       
CONECT   39   40   52                                                       
CONECT   40   39   53                                                       
CONECT   41   53   54                                                       
CONECT   42   54   55                                                       
CONECT   43    1    2   21                                                  
CONECT   44    3   22   23                                                  
CONECT   45    4   24   25                                                  
CONECT   46    5   26   27                                                  
CONECT   47    6   28   29                                                  
CONECT   48    7   30   31                                                  
CONECT   49    8   32   33                                                  
CONECT   50    9   34   35                                                  
CONECT   51   10   36   37                                                  
CONECT   52   11   38   39                                                  
CONECT   53   40   41   56                                                  
CONECT   54   41   42   57                                                  
CONECT   55   42   56   58                                                  
CONECT   56   53   55   59                                                  
CONECT   57   54   60   61                                                  
CONECT   58   55                                                            
CONECT   59   56                                                            
CONECT   60   57                                                            
CONECT   61   57                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  122    0
END
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3D PDB for HMDB0060249 (3-Decaprenyl-4,5-dihydroxybenzoate)

COMPND    HMDB0060249
HETATM    1  C1  UNL     1      15.156  -4.108   1.820  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.721  -2.753   2.003  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.866  -2.206   3.368  1.00  0.00           C  
HETATM    4  C4  UNL     1      16.097  -2.035   0.968  1.00  0.00           C  
HETATM    5  C5  UNL     1      16.659  -0.683   1.149  1.00  0.00           C  
HETATM    6  C6  UNL     1      15.872   0.406   0.491  1.00  0.00           C  
HETATM    7  C7  UNL     1      14.485   0.489   0.992  1.00  0.00           C  
HETATM    8  C8  UNL     1      13.521  -0.624   0.874  1.00  0.00           C  
HETATM    9  C9  UNL     1      14.051   1.622   1.579  1.00  0.00           C  
HETATM   10  C10 UNL     1      12.686   1.757   2.094  1.00  0.00           C  
HETATM   11  C11 UNL     1      11.890   2.822   1.397  1.00  0.00           C  
HETATM   12  C12 UNL     1      11.822   2.490  -0.068  1.00  0.00           C  
HETATM   13  C13 UNL     1      12.997   2.476  -0.964  1.00  0.00           C  
HETATM   14  C14 UNL     1      10.614   2.231  -0.642  1.00  0.00           C  
HETATM   15  C15 UNL     1      10.557   1.901  -2.083  1.00  0.00           C  
HETATM   16  C16 UNL     1       9.937   0.569  -2.316  1.00  0.00           C  
HETATM   17  C17 UNL     1       8.531   0.389  -2.005  1.00  0.00           C  
HETATM   18  C18 UNL     1       7.878  -0.975  -2.149  1.00  0.00           C  
HETATM   19  C19 UNL     1       7.700   1.335  -1.572  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.278   1.059  -1.284  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.827   1.355   0.104  1.00  0.00           C  
HETATM   22  C22 UNL     1       4.341   1.055   0.203  1.00  0.00           C  
HETATM   23  C23 UNL     1       3.694   1.284   1.504  1.00  0.00           C  
HETATM   24  C24 UNL     1       3.664   0.614  -0.818  1.00  0.00           C  
HETATM   25  C25 UNL     1       2.202   0.308  -0.764  1.00  0.00           C  
HETATM   26  C26 UNL     1       2.061  -1.183  -1.054  1.00  0.00           C  
HETATM   27  C27 UNL     1       0.652  -1.611  -1.160  1.00  0.00           C  
HETATM   28  C28 UNL     1       0.354  -3.032  -1.413  1.00  0.00           C  
HETATM   29  C29 UNL     1      -0.373  -0.741  -1.034  1.00  0.00           C  
HETATM   30  C30 UNL     1      -1.767  -1.174  -1.147  1.00  0.00           C  
HETATM   31  C31 UNL     1      -2.684  -0.941  -0.006  1.00  0.00           C  
HETATM   32  C32 UNL     1      -2.827   0.478   0.388  1.00  0.00           C  
HETATM   33  C33 UNL     1      -1.680   1.208   0.980  1.00  0.00           C  
HETATM   34  C34 UNL     1      -4.004   1.084   0.241  1.00  0.00           C  
HETATM   35  C35 UNL     1      -4.182   2.494   0.621  1.00  0.00           C  
HETATM   36  C36 UNL     1      -5.428   2.636   1.503  1.00  0.00           C  
HETATM   37  C37 UNL     1      -6.588   2.153   0.661  1.00  0.00           C  
HETATM   38  C38 UNL     1      -6.865   2.836  -0.631  1.00  0.00           C  
HETATM   39  C39 UNL     1      -7.368   1.158   1.044  1.00  0.00           C  
HETATM   40  C40 UNL     1      -8.492   0.751   0.131  1.00  0.00           C  
HETATM   41  C41 UNL     1      -8.394  -0.745  -0.042  1.00  0.00           C  
HETATM   42  C42 UNL     1      -9.435  -1.215  -0.980  1.00  0.00           C  
HETATM   43  C43 UNL     1      -9.568  -2.671  -1.283  1.00  0.00           C  
HETATM   44  C44 UNL     1     -10.246  -0.334  -1.555  1.00  0.00           C  
HETATM   45  C45 UNL     1     -11.279  -0.790  -2.486  1.00  0.00           C  
HETATM   46  C46 UNL     1     -12.624  -0.276  -2.142  1.00  0.00           C  
HETATM   47  C47 UNL     1     -13.093  -0.731  -0.808  1.00  0.00           C  
HETATM   48  C48 UNL     1     -12.385  -0.364   0.439  1.00  0.00           C  
HETATM   49  C49 UNL     1     -14.198  -1.459  -0.722  1.00  0.00           C  
HETATM   50  C50 UNL     1     -14.715  -1.939   0.570  1.00  0.00           C  
HETATM   51  C51 UNL     1     -16.078  -1.320   0.821  1.00  0.00           C  
HETATM   52  C52 UNL     1     -16.197  -0.293   1.724  1.00  0.00           C  
HETATM   53  C53 UNL     1     -17.447   0.288   1.945  1.00  0.00           C  
HETATM   54  C54 UNL     1     -17.565   1.378   2.908  1.00  0.00           C  
HETATM   55  O1  UNL     1     -16.560   1.781   3.524  1.00  0.00           O  
HETATM   56  O2  UNL     1     -18.826   1.941   3.111  1.00  0.00           O  
HETATM   57  C55 UNL     1     -18.565  -0.152   1.272  1.00  0.00           C  
HETATM   58  C56 UNL     1     -18.445  -1.192   0.357  1.00  0.00           C  
HETATM   59  O3  UNL     1     -19.584  -1.612  -0.304  1.00  0.00           O  
HETATM   60  C57 UNL     1     -17.197  -1.755   0.152  1.00  0.00           C  
HETATM   61  O4  UNL     1     -17.030  -2.793  -0.747  1.00  0.00           O  
HETATM   62  H1  UNL     1      15.946  -4.863   1.894  1.00  0.00           H  
HETATM   63  H2  UNL     1      14.576  -4.205   0.868  1.00  0.00           H  
HETATM   64  H3  UNL     1      14.423  -4.330   2.652  1.00  0.00           H  
HETATM   65  H4  UNL     1      15.299  -1.235   3.416  1.00  0.00           H  
HETATM   66  H5  UNL     1      15.479  -2.918   4.105  1.00  0.00           H  
HETATM   67  H6  UNL     1      16.935  -1.969   3.577  1.00  0.00           H  
HETATM   68  H7  UNL     1      15.998  -2.449  -0.044  1.00  0.00           H  
HETATM   69  H8  UNL     1      16.736  -0.442   2.220  1.00  0.00           H  
HETATM   70  H9  UNL     1      17.707  -0.688   0.739  1.00  0.00           H  
HETATM   71  H10 UNL     1      16.394   1.369   0.687  1.00  0.00           H  
HETATM   72  H11 UNL     1      15.880   0.294  -0.636  1.00  0.00           H  
HETATM   73  H12 UNL     1      13.883  -1.379   0.120  1.00  0.00           H  
HETATM   74  H13 UNL     1      12.544  -0.279   0.417  1.00  0.00           H  
HETATM   75  H14 UNL     1      13.304  -1.116   1.839  1.00  0.00           H  
HETATM   76  H15 UNL     1      14.734   2.447   1.679  1.00  0.00           H  
HETATM   77  H16 UNL     1      12.683   2.053   3.188  1.00  0.00           H  
HETATM   78  H17 UNL     1      12.099   0.820   2.049  1.00  0.00           H  
HETATM   79  H18 UNL     1      10.864   2.876   1.813  1.00  0.00           H  
HETATM   80  H19 UNL     1      12.406   3.808   1.490  1.00  0.00           H  
HETATM   81  H20 UNL     1      12.752   3.205  -1.803  1.00  0.00           H  
HETATM   82  H21 UNL     1      13.213   1.511  -1.404  1.00  0.00           H  
HETATM   83  H22 UNL     1      13.925   2.879  -0.488  1.00  0.00           H  
HETATM   84  H23 UNL     1       9.780   2.290   0.032  1.00  0.00           H  
HETATM   85  H24 UNL     1      10.053   2.720  -2.652  1.00  0.00           H  
HETATM   86  H25 UNL     1      11.578   1.848  -2.561  1.00  0.00           H  
HETATM   87  H26 UNL     1      10.114   0.302  -3.398  1.00  0.00           H  
HETATM   88  H27 UNL     1      10.550  -0.172  -1.717  1.00  0.00           H  
HETATM   89  H28 UNL     1       7.135  -0.990  -2.940  1.00  0.00           H  
HETATM   90  H29 UNL     1       7.502  -1.320  -1.153  1.00  0.00           H  
HETATM   91  H30 UNL     1       8.677  -1.697  -2.438  1.00  0.00           H  
HETATM   92  H31 UNL     1       8.043   2.345  -1.437  1.00  0.00           H  
HETATM   93  H32 UNL     1       5.697   1.721  -1.976  1.00  0.00           H  
HETATM   94  H33 UNL     1       6.020   0.001  -1.569  1.00  0.00           H  
HETATM   95  H34 UNL     1       5.883   2.466   0.274  1.00  0.00           H  
HETATM   96  H35 UNL     1       6.325   0.782   0.889  1.00  0.00           H  
HETATM   97  H36 UNL     1       3.294   0.312   1.917  1.00  0.00           H  
HETATM   98  H37 UNL     1       2.814   1.950   1.460  1.00  0.00           H  
HETATM   99  H38 UNL     1       4.395   1.687   2.262  1.00  0.00           H  
HETATM  100  H39 UNL     1       4.182   0.462  -1.789  1.00  0.00           H  
HETATM  101  H40 UNL     1       1.734   0.842  -1.615  1.00  0.00           H  
HETATM  102  H41 UNL     1       1.726   0.613   0.164  1.00  0.00           H  
HETATM  103  H42 UNL     1       2.499  -1.769  -0.200  1.00  0.00           H  
HETATM  104  H43 UNL     1       2.634  -1.366  -1.988  1.00  0.00           H  
HETATM  105  H44 UNL     1      -0.209  -3.438  -0.541  1.00  0.00           H  
HETATM  106  H45 UNL     1      -0.210  -3.206  -2.355  1.00  0.00           H  
HETATM  107  H46 UNL     1       1.289  -3.619  -1.509  1.00  0.00           H  
HETATM  108  H47 UNL     1      -0.055   0.284  -0.860  1.00  0.00           H  
HETATM  109  H48 UNL     1      -1.794  -2.271  -1.429  1.00  0.00           H  
HETATM  110  H49 UNL     1      -2.221  -0.673  -2.050  1.00  0.00           H  
HETATM  111  H50 UNL     1      -2.393  -1.526   0.908  1.00  0.00           H  
HETATM  112  H51 UNL     1      -3.700  -1.333  -0.315  1.00  0.00           H  
HETATM  113  H52 UNL     1      -1.239   1.960   0.314  1.00  0.00           H  
HETATM  114  H53 UNL     1      -0.870   0.498   1.315  1.00  0.00           H  
HETATM  115  H54 UNL     1      -1.986   1.709   1.952  1.00  0.00           H  
HETATM  116  H55 UNL     1      -4.857   0.554  -0.159  1.00  0.00           H  
HETATM  117  H56 UNL     1      -4.374   3.054  -0.342  1.00  0.00           H  
HETATM  118  H57 UNL     1      -3.306   2.948   1.086  1.00  0.00           H  
HETATM  119  H58 UNL     1      -5.368   2.000   2.386  1.00  0.00           H  
HETATM  120  H59 UNL     1      -5.632   3.680   1.773  1.00  0.00           H  
HETATM  121  H60 UNL     1      -6.234   3.761  -0.701  1.00  0.00           H  
HETATM  122  H61 UNL     1      -6.641   2.194  -1.485  1.00  0.00           H  
HETATM  123  H62 UNL     1      -7.923   3.214  -0.637  1.00  0.00           H  
HETATM  124  H63 UNL     1      -7.175   0.680   1.987  1.00  0.00           H  
HETATM  125  H64 UNL     1      -8.326   1.250  -0.869  1.00  0.00           H  
HETATM  126  H65 UNL     1      -9.476   0.995   0.562  1.00  0.00           H  
HETATM  127  H66 UNL     1      -7.399  -0.995  -0.511  1.00  0.00           H  
HETATM  128  H67 UNL     1      -8.433  -1.257   0.938  1.00  0.00           H  
HETATM  129  H68 UNL     1     -10.571  -3.005  -1.025  1.00  0.00           H  
HETATM  130  H69 UNL     1      -9.262  -2.904  -2.321  1.00  0.00           H  
HETATM  131  H70 UNL     1      -8.850  -3.212  -0.638  1.00  0.00           H  
HETATM  132  H71 UNL     1     -10.171   0.736  -1.369  1.00  0.00           H  
HETATM  133  H72 UNL     1     -11.344  -1.906  -2.546  1.00  0.00           H  
HETATM  134  H73 UNL     1     -11.035  -0.382  -3.518  1.00  0.00           H  
HETATM  135  H74 UNL     1     -13.328  -0.633  -2.934  1.00  0.00           H  
HETATM  136  H75 UNL     1     -12.631   0.848  -2.129  1.00  0.00           H  
HETATM  137  H76 UNL     1     -11.802   0.595   0.290  1.00  0.00           H  
HETATM  138  H77 UNL     1     -13.085  -0.094   1.270  1.00  0.00           H  
HETATM  139  H78 UNL     1     -11.705  -1.149   0.804  1.00  0.00           H  
HETATM  140  H79 UNL     1     -14.766  -1.731  -1.621  1.00  0.00           H  
HETATM  141  H80 UNL     1     -14.046  -1.807   1.429  1.00  0.00           H  
HETATM  142  H81 UNL     1     -14.936  -3.044   0.547  1.00  0.00           H  
HETATM  143  H82 UNL     1     -15.334   0.075   2.270  1.00  0.00           H  
HETATM  144  H83 UNL     1     -19.604   1.323   3.193  1.00  0.00           H  
HETATM  145  H84 UNL     1     -19.532   0.299   1.442  1.00  0.00           H  
HETATM  146  H85 UNL     1     -19.544  -2.357  -0.971  1.00  0.00           H  
HETATM  147  H86 UNL     1     -17.759  -3.175  -1.302  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3    4    4
CONECT    3   65   66   67
CONECT    4    5   68
CONECT    5    6   69   70
CONECT    6    7   71   72
CONECT    7    8    9    9
CONECT    8   73   74   75
CONECT    9   10   76
CONECT   10   11   77   78
CONECT   11   12   79   80
CONECT   12   13   14   14
CONECT   13   81   82   83
CONECT   14   15   84
CONECT   15   16   85   86
CONECT   16   17   87   88
CONECT   17   18   19   19
CONECT   18   89   90   91
CONECT   19   20   92
CONECT   20   21   93   94
CONECT   21   22   95   96
CONECT   22   23   24   24
CONECT   23   97   98   99
CONECT   24   25  100
CONECT   25   26  101  102
CONECT   26   27  103  104
CONECT   27   28   29   29
CONECT   28  105  106  107
CONECT   29   30  108
CONECT   30   31  109  110
CONECT   31   32  111  112
CONECT   32   33   34   34
CONECT   33  113  114  115
CONECT   34   35  116
CONECT   35   36  117  118
CONECT   36   37  119  120
CONECT   37   38   39   39
CONECT   38  121  122  123
CONECT   39   40  124
CONECT   40   41  125  126
CONECT   41   42  127  128
CONECT   42   43   44   44
CONECT   43  129  130  131
CONECT   44   45  132
CONECT   45   46  133  134
CONECT   46   47  135  136
CONECT   47   48   49   49
CONECT   48  137  138  139
CONECT   49   50  140
CONECT   50   51  141  142
CONECT   51   52   52   60
CONECT   52   53  143
CONECT   53   54   57   57
CONECT   54   55   55   56
CONECT   56  144
CONECT   57   58  145
CONECT   58   59   60   60
CONECT   59  146
CONECT   60   61
CONECT   61  147
END
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SMILES for HMDB0060249 (3-Decaprenyl-4,5-dihydroxybenzoate)

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=CC(O)=C1O)C(O)=O
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INCHI for HMDB0060249 (3-Decaprenyl-4,5-dihydroxybenzoate)

InChI=1S/C57H86O4/c1-43(2)21-12-22-44(3)23-13-24-45(4)25-14-26-46(5)27-15-28-47(6)29-16-30-48(7)31-17-32-49(8)33-18-34-50(9)35-19-36-51(10)37-20-38-52(11)39-40-53-41-54(57(60)61)42-55(58)56(53)59/h21,23,25,27,29,31,33,35,37,39,41-42,58-59H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,60,61)/b44-23+,45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,4-Dihydroxy-5-decaprenylbenzoic acidChEBI
3-(3,7,11,15,19,23,27,31,35,39-Decamethyltetracosa-2,6,10,14,18,22,26,30,34,38-decaenyl)-4,5-dihydroxybenzoic acidChEBI
all-trans-3,4-Dihydroxy-5-decaprenylbenzoic acidChEBI
all-trans-3-Decaprenyl-4,5-dihydroxybenzoic acidChEBI
3,4-Dihydroxy-5-decaprenylbenzoateGenerator
3-(3,7,11,15,19,23,27,31,35,39-Decamethyltetracosa-2,6,10,14,18,22,26,30,34,38-decaenyl)-4,5-dihydroxybenzoateGenerator
all-trans-3,4-Dihydroxy-5-decaprenylbenzoateGenerator
all-trans-3-Decaprenyl-4,5-dihydroxybenzoateGenerator
3-Decaprenyl-4,5-dihydroxybenzoic acidGenerator
3-Decaprenyl-4,5-dihydroxybenzoateGenerator
Chemical FormulaC57H86O4
Average Molecular Weight835.2903
Monoisotopic Molecular Weight834.65261124
IUPAC Name3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4,5-dihydroxybenzoic acid
Traditional Name3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4,5-dihydroxybenzoic acid
CAS Registry NumberNot Available
SMILES
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=CC(O)=C1O)C(O)=O
InChI Identifier
InChI=1S/C57H86O4/c1-43(2)21-12-22-44(3)23-13-24-45(4)25-14-26-46(5)27-15-28-47(6)29-16-30-48(7)31-17-32-49(8)33-18-34-50(9)35-19-36-51(10)37-20-38-52(11)39-40-53-41-54(57(60)61)42-55(58)56(53)59/h21,23,25,27,29,31,33,35,37,39,41-42,58-59H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,60,61)/b44-23+,45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+
InChI KeyHGWUGDIATLOPBN-BHZQGFRMSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polyprenylbenzene-1,2-diols. Polyprenylbenzene-1,2-diols are compounds containing a polyisoprene chain attached to a catechol group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassPolyprenylphenols
Direct ParentPolyprenylbenzene-1,2-diols
Alternative Parents
Substituents
  • Polyterpenoid
  • Polyprenylbenzene-1,2-diol
  • Dihydroxybenzoic acid
  • Hydroxybenzoic acid
  • Benzoic acid or derivatives
  • Benzoic acid
  • Benzoyl
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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 Solubility0.00024 g/LALOGPS
logP9.8ALOGPS
logP17.69ChemAxon
logS-6.5ALOGPS
pKa (Strongest Acidic)4.13ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity275.74 m³·mol⁻¹ChemAxon
Polarizability107.59 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+300.06630932474
DeepCCS[M-H]-298.26730932474
DeepCCS[M-2H]-332.330932474
DeepCCS[M+Na]+306.15730932474
AllCCS[M+H]+288.732859911
AllCCS[M+H-H2O]+288.232859911
AllCCS[M+NH4]+289.232859911
AllCCS[M+Na]+289.332859911
AllCCS[M-H]-256.032859911
AllCCS[M+Na-2H]-257.932859911
AllCCS[M+HCOO]-259.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.3.97 minutes32390414
Predicted by Siyang on May 30, 202247.5575 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.03 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid7343.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid1065.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid556.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid494.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid360.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid2006.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1913.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)140.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid4396.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1664.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2341.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1593.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid930.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate233.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA1023.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water12.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Decaprenyl-4,5-dihydroxybenzoateCC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=CC(O)=C1O)C(O)=O6699.0Standard polar33892256
3-Decaprenyl-4,5-dihydroxybenzoateCC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=CC(O)=C1O)C(O)=O5597.2Standard non polar33892256
3-Decaprenyl-4,5-dihydroxybenzoateCC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=CC(O)=C1O)C(O)=O5915.2Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25010746
PDB IDNot Available
ChEBI ID50775
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. Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  4. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  5. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  6. Brunk E, Sahoo S, Zielinski DC, Altunkaya A, Drager A, Mih N, Gatto F, Nilsson A, Preciat Gonzalez GA, Aurich MK, Prlic A, Sastry A, Danielsdottir AD, Heinken A, Noronha A, Rose PW, Burley SK, Fleming RMT, Nielsen J, Thiele I, Palsson BO: Recon3D enables a three-dimensional view of gene variation in human metabolism. Nat Biotechnol. 2018 Mar;36(3):272-281. doi: 10.1038/nbt.4072. Epub 2018 Feb 19. [PubMed:29457794 ]
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.