Hmdb loader

Showing metabocard for 2-Decaprenyl-6-methoxyphenol (HMDB0060250)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-09 21:13:27 UTC
Update Date2022-03-07 03:17:42 UTC
HMDB IDHMDB0060250
Secondary Accession Numbers
  • HMDB60250
Metabolite Identification
Common Name2-Decaprenyl-6-methoxyphenol
Description2-Decaprenyl-6-methoxyphenol belongs to the class of organic compounds known as polyprenylphenols. Polyprenylphenols are compounds containing a polyisoprene chain attached to a phenol group. 2-Decaprenyl-6-methoxyphenol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563866035
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060250 (2-Decaprenyl-6-methoxyphenol)


  Mrv0541 05091314132D          

 59 59  0  0  0  0            999 V2000
   28.5788    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
   26.4354    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
   27.1499    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5762    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 47  4  1  0  0  0  0
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 48 29  2  0  0  0  0
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 58 57  1  0  0  0  0
 59 12  1  0  0  0  0
 59 56  1  0  0  0  0
M  END
Download

3D MOL for HMDB0060250 (2-Decaprenyl-6-methoxyphenol)

HMDB0060250
     RDKit          3D
2-Decaprenyl-6-methoxyphenol
147147  0  0  0  0  0  0  0  0999 V2000
   13.4565   -6.0874    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4507   -5.3347    0.9916 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8013   -4.1483    1.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1197   -3.6694    1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3954   -2.4733    2.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4637   -1.7279    2.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1516   -2.2003    2.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1458   -1.4773    3.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1175   -0.7072    2.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8896   -0.5220    1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7012   -1.1067    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7479    0.3531    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0100    0.9579    2.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9120    1.7925    1.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9596    3.1188    1.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1303    3.7541    2.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9423    4.0245    1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694    3.3350    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8592    4.3126    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470    4.1096   -1.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9717    2.8177   -1.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    5.0337   -2.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993    4.4952   -2.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597    3.1547   -2.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407    2.8241   -4.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184    3.8674   -5.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666    1.3468   -4.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693    1.0491   -5.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875   -0.4474   -5.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260   -1.0669   -4.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7727   -2.5410   -5.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485   -3.0985   -3.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3898   -2.2448    0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -1.6165    1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4829   -3.7897    2.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323   -1.5506    2.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9343   -2.0104    1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0739   -1.1449    2.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8639   -0.5595    1.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5092   -0.8476    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9807    0.3426    1.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3068   -0.2168    1.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.6278    1.2838   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4523    2.4591    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7248    0.7063   -1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8859   -3.3903    2.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5615   -3.8756    2.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0053   -6.9725   -0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1543   -6.4202    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9883   -5.4445   -0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8587   -4.2620    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4494   -2.1559    2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7617   -0.8009    3.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6458   -2.1373    4.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7070   -0.7353    4.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4056   -0.1846    3.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5046   -0.4462   -0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3346   -2.0969    0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7808   -1.0148    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0360   -0.2772    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0577    1.1748    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4855    0.1341    3.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5944    1.6211    3.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0882    1.3290    1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0942    3.3982    2.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0889    4.8594    2.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0266    3.4525    3.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284    4.7188    2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4252    4.7022    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    2.5184    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    2.8519    1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324    5.1979    0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0828    2.9299   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    2.7968   -2.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    1.9405   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    6.0462   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066    5.1779   -3.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6662    4.4775   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178    2.2815   -2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    4.6799   -4.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    3.4072   -6.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952    4.2694   -5.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736    1.0600   -5.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195    0.7226   -3.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3204   -1.0282   -5.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    0.3117   -3.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341    0.6373   -5.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0060250 (2-Decaprenyl-6-methoxyphenol)


  Mrv0541 05091314132D          

 59 59  0  0  0  0            999 V2000
   28.5788    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
   26.4354    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
   27.1499    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4341    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
    1.4289    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
   27.8644    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2907    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    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
   -0.7145    1.2375    0.0000 O   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
 23 13  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
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 46 25  2  0  0  0  0
 47  4  1  0  0  0  0
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 48  5  1  0  0  0  0
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 48 29  2  0  0  0  0
 49  6  1  0  0  0  0
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 49 31  2  0  0  0  0
 50  7  1  0  0  0  0
 50 32  1  0  0  0  0
 50 33  2  0  0  0  0
 51  8  1  0  0  0  0
 51 34  1  0  0  0  0
 51 35  2  0  0  0  0
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 52 37  2  0  0  0  0
 53 10  1  0  0  0  0
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 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 12  1  0  0  0  0
 59 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060250

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC(C\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)CCC=C(C)C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C57H88O2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)43-44-55-41-22-42-56(59-12)57(55)58/h22-23,25,27,29,31,33,35,37,39,41-43,58H,13-21,24,26,28,30,32,34,36,38,40,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+

> <INCHI_KEY>
FYLLWSGFAAQKHU-GBBROCKZSA-N

> <FORMULA>
C57H88O2

> <MOLECULAR_WEIGHT>
805.3074

> <EXACT_MASS>
804.67843206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
106.00746733938111

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(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]-6-methoxyphenol

> <ALOGPS_LOGP>
10.16

> <JCHEM_LOGP>
18.178004702999996

> <ALOGPS_LOGS>
-6.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.7884599250942

> <JCHEM_PKA_STRONGEST_BASIC>
-4.892153646445838

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
272.96829999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-decaprenyl-6-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060250 (2-Decaprenyl-6-methoxyphenol)

HMDB0060250
     RDKit          3D
2-Decaprenyl-6-methoxyphenol
147147  0  0  0  0  0  0  0  0999 V2000
   13.4565   -6.0874    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4507   -5.3347    0.9916 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8013   -4.1483    1.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1197   -3.6694    1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3954   -2.4733    2.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4637   -1.7279    2.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1516   -2.2003    2.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1458   -1.4773    3.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1175   -0.7072    2.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8896   -0.5220    1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7012   -1.1067    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7479    0.3531    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0060250 (2-Decaprenyl-6-methoxyphenol)

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      53.347   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      52.014   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      46.679   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      41.344   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.009   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.675   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.340   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      49.346   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      44.011   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      38.677   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.342   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.007   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      50.680   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      48.013   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      45.345   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      42.678   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      40.010   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      37.343   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.676   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.008   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.341   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.674   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335   4.620   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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      52.014   3.850   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      46.679   3.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      41.344   3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      36.009   3.850   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      30.675   3.850   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      25.340   3.850   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   45                                                            
CONECT    2   45                                                            
CONECT    3   46                                                            
CONECT    4   47                                                            
CONECT    5   48                                                            
CONECT    6   49                                                            
CONECT    7   50                                                            
CONECT    8   51                                                            
CONECT    9   52                                                            
CONECT   10   53                                                            
CONECT   11   54                                                            
CONECT   12   59                                                            
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   39   40                                                       
CONECT   22   41   42                                                       
CONECT   23   13   45                                                       
CONECT   24   13   46                                                       
CONECT   25   14   46                                                       
CONECT   26   14   47                                                       
CONECT   27   15   47                                                       
CONECT   28   15   48                                                       
CONECT   29   16   48                                                       
CONECT   30   16   49                                                       
CONECT   31   17   49                                                       
CONECT   32   17   50                                                       
CONECT   33   18   50                                                       
CONECT   34   18   51                                                       
CONECT   35   19   51                                                       
CONECT   36   19   52                                                       
CONECT   37   20   52                                                       
CONECT   38   20   53                                                       
CONECT   39   21   53                                                       
CONECT   40   21   54                                                       
CONECT   41   22   55                                                       
CONECT   42   22   56                                                       
CONECT   43   44   54                                                       
CONECT   44   43   55                                                       
CONECT   45    1    2   23                                                  
CONECT   46    3   24   25                                                  
CONECT   47    4   26   27                                                  
CONECT   48    5   28   29                                                  
CONECT   49    6   30   31                                                  
CONECT   50    7   32   33                                                  
CONECT   51    8   34   35                                                  
CONECT   52    9   36   37                                                  
CONECT   53   10   38   39                                                  
CONECT   54   11   40   43                                                  
CONECT   55   41   44   57                                                  
CONECT   56   42   57   59                                                  
CONECT   57   55   56   58                                                  
CONECT   58   57                                                            
CONECT   59   12   56                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  118    0
END
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3D PDB for HMDB0060250 (2-Decaprenyl-6-methoxyphenol)

COMPND    HMDB0060250
HETATM    1  C1  UNL     1      13.457  -6.087   0.298  1.00  0.00           C  
HETATM    2  O1  UNL     1      12.451  -5.335   0.992  1.00  0.00           O  
HETATM    3  C2  UNL     1      12.801  -4.148   1.597  1.00  0.00           C  
HETATM    4  C3  UNL     1      14.120  -3.669   1.542  1.00  0.00           C  
HETATM    5  C4  UNL     1      14.395  -2.473   2.173  1.00  0.00           C  
HETATM    6  C5  UNL     1      13.464  -1.728   2.848  1.00  0.00           C  
HETATM    7  C6  UNL     1      12.152  -2.200   2.904  1.00  0.00           C  
HETATM    8  C7  UNL     1      11.146  -1.477   3.628  1.00  0.00           C  
HETATM    9  C8  UNL     1      10.117  -0.707   2.979  1.00  0.00           C  
HETATM   10  C9  UNL     1       9.890  -0.522   1.709  1.00  0.00           C  
HETATM   11  C10 UNL     1      10.701  -1.107   0.613  1.00  0.00           C  
HETATM   12  C11 UNL     1       8.748   0.353   1.303  1.00  0.00           C  
HETATM   13  C12 UNL     1       8.010   0.958   2.473  1.00  0.00           C  
HETATM   14  C13 UNL     1       6.912   1.792   1.839  1.00  0.00           C  
HETATM   15  C14 UNL     1       6.960   3.119   1.897  1.00  0.00           C  
HETATM   16  C15 UNL     1       8.130   3.754   2.607  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.942   4.025   1.310  1.00  0.00           C  
HETATM   18  C17 UNL     1       4.769   3.335   0.697  1.00  0.00           C  
HETATM   19  C18 UNL     1       3.859   4.313   0.011  1.00  0.00           C  
HETATM   20  C19 UNL     1       3.447   4.110  -1.226  1.00  0.00           C  
HETATM   21  C20 UNL     1       3.972   2.818  -1.846  1.00  0.00           C  
HETATM   22  C21 UNL     1       2.653   5.034  -2.057  1.00  0.00           C  
HETATM   23  C22 UNL     1       1.299   4.495  -2.391  1.00  0.00           C  
HETATM   24  C23 UNL     1       1.260   3.155  -2.937  1.00  0.00           C  
HETATM   25  C24 UNL     1       1.041   2.824  -4.208  1.00  0.00           C  
HETATM   26  C25 UNL     1       0.818   3.867  -5.205  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.967   1.347  -4.532  1.00  0.00           C  
HETATM   28  C27 UNL     1      -0.369   1.049  -5.207  1.00  0.00           C  
HETATM   29  C28 UNL     1      -0.488  -0.447  -5.344  1.00  0.00           C  
HETATM   30  C29 UNL     1      -1.626  -1.067  -4.955  1.00  0.00           C  
HETATM   31  C30 UNL     1      -2.673  -0.135  -4.426  1.00  0.00           C  
HETATM   32  C31 UNL     1      -1.773  -2.541  -5.008  1.00  0.00           C  
HETATM   33  C32 UNL     1      -2.048  -3.098  -3.614  1.00  0.00           C  
HETATM   34  C33 UNL     1      -1.009  -2.755  -2.646  1.00  0.00           C  
HETATM   35  C34 UNL     1      -1.291  -2.067  -1.536  1.00  0.00           C  
HETATM   36  C35 UNL     1      -2.671  -1.619  -1.220  1.00  0.00           C  
HETATM   37  C36 UNL     1      -0.177  -1.750  -0.617  1.00  0.00           C  
HETATM   38  C37 UNL     1      -0.390  -2.245   0.767  1.00  0.00           C  
HETATM   39  C38 UNL     1      -1.546  -1.617   1.437  1.00  0.00           C  
HETATM   40  C39 UNL     1      -2.484  -2.325   2.034  1.00  0.00           C  
HETATM   41  C40 UNL     1      -2.483  -3.790   2.106  1.00  0.00           C  
HETATM   42  C41 UNL     1      -3.632  -1.551   2.597  1.00  0.00           C  
HETATM   43  C42 UNL     1      -4.934  -2.010   1.996  1.00  0.00           C  
HETATM   44  C43 UNL     1      -6.074  -1.145   2.465  1.00  0.00           C  
HETATM   45  C44 UNL     1      -6.864  -0.560   1.549  1.00  0.00           C  
HETATM   46  C45 UNL     1      -6.509  -0.848   0.107  1.00  0.00           C  
HETATM   47  C46 UNL     1      -7.981   0.343   1.811  1.00  0.00           C  
HETATM   48  C47 UNL     1      -9.307  -0.217   1.301  1.00  0.00           C  
HETATM   49  C48 UNL     1     -10.344   0.789   1.532  1.00  0.00           C  
HETATM   50  C49 UNL     1     -11.360   0.636   2.358  1.00  0.00           C  
HETATM   51  C50 UNL     1     -11.575  -0.582   3.159  1.00  0.00           C  
HETATM   52  C51 UNL     1     -12.347   1.748   2.469  1.00  0.00           C  
HETATM   53  C52 UNL     1     -13.734   1.292   2.132  1.00  0.00           C  
HETATM   54  C53 UNL     1     -13.817   0.736   0.767  1.00  0.00           C  
HETATM   55  C54 UNL     1     -14.628   1.284  -0.130  1.00  0.00           C  
HETATM   56  C55 UNL     1     -15.452   2.459   0.241  1.00  0.00           C  
HETATM   57  C56 UNL     1     -14.725   0.706  -1.510  1.00  0.00           C  
HETATM   58  C57 UNL     1      11.886  -3.390   2.275  1.00  0.00           C  
HETATM   59  O2  UNL     1      10.562  -3.876   2.327  1.00  0.00           O  
HETATM   60  H1  UNL     1      13.005  -6.973  -0.197  1.00  0.00           H  
HETATM   61  H2  UNL     1      14.154  -6.420   1.117  1.00  0.00           H  
HETATM   62  H3  UNL     1      13.988  -5.445  -0.433  1.00  0.00           H  
HETATM   63  H4  UNL     1      14.859  -4.262   1.009  1.00  0.00           H  
HETATM   64  H5  UNL     1      15.449  -2.156   2.087  1.00  0.00           H  
HETATM   65  H6  UNL     1      13.762  -0.801   3.318  1.00  0.00           H  
HETATM   66  H7  UNL     1      10.646  -2.137   4.421  1.00  0.00           H  
HETATM   67  H8  UNL     1      11.707  -0.735   4.308  1.00  0.00           H  
HETATM   68  H9  UNL     1       9.406  -0.185   3.660  1.00  0.00           H  
HETATM   69  H10 UNL     1      10.505  -0.446  -0.301  1.00  0.00           H  
HETATM   70  H11 UNL     1      10.335  -2.097   0.275  1.00  0.00           H  
HETATM   71  H12 UNL     1      11.781  -1.015   0.747  1.00  0.00           H  
HETATM   72  H13 UNL     1       8.036  -0.277   0.740  1.00  0.00           H  
HETATM   73  H14 UNL     1       9.058   1.175   0.614  1.00  0.00           H  
HETATM   74  H15 UNL     1       7.486   0.134   3.025  1.00  0.00           H  
HETATM   75  H16 UNL     1       8.594   1.621   3.093  1.00  0.00           H  
HETATM   76  H17 UNL     1       6.088   1.329   1.338  1.00  0.00           H  
HETATM   77  H18 UNL     1       9.094   3.398   2.231  1.00  0.00           H  
HETATM   78  H19 UNL     1       8.089   4.859   2.508  1.00  0.00           H  
HETATM   79  H20 UNL     1       8.027   3.453   3.686  1.00  0.00           H  
HETATM   80  H21 UNL     1       5.628   4.719   2.150  1.00  0.00           H  
HETATM   81  H22 UNL     1       6.425   4.702   0.546  1.00  0.00           H  
HETATM   82  H23 UNL     1       5.087   2.518   0.038  1.00  0.00           H  
HETATM   83  H24 UNL     1       4.200   2.852   1.528  1.00  0.00           H  
HETATM   84  H25 UNL     1       3.532   5.198   0.527  1.00  0.00           H  
HETATM   85  H26 UNL     1       5.083   2.930  -1.902  1.00  0.00           H  
HETATM   86  H27 UNL     1       3.635   2.797  -2.898  1.00  0.00           H  
HETATM   87  H28 UNL     1       3.627   1.940  -1.296  1.00  0.00           H  
HETATM   88  H29 UNL     1       2.599   6.046  -1.593  1.00  0.00           H  
HETATM   89  H30 UNL     1       3.207   5.178  -3.020  1.00  0.00           H  
HETATM   90  H31 UNL     1       0.760   5.249  -3.025  1.00  0.00           H  
HETATM   91  H32 UNL     1       0.666   4.477  -1.446  1.00  0.00           H  
HETATM   92  H33 UNL     1       1.418   2.282  -2.243  1.00  0.00           H  
HETATM   93  H34 UNL     1       0.132   4.680  -4.885  1.00  0.00           H  
HETATM   94  H35 UNL     1       0.327   3.407  -6.102  1.00  0.00           H  
HETATM   95  H36 UNL     1       1.795   4.269  -5.579  1.00  0.00           H  
HETATM   96  H37 UNL     1       1.774   1.060  -5.226  1.00  0.00           H  
HETATM   97  H38 UNL     1       1.020   0.723  -3.641  1.00  0.00           H  
HETATM   98  H39 UNL     1      -0.388   1.514  -6.220  1.00  0.00           H  
HETATM   99  H40 UNL     1      -1.187   1.456  -4.625  1.00  0.00           H  
HETATM  100  H41 UNL     1       0.320  -1.028  -5.745  1.00  0.00           H  
HETATM  101  H42 UNL     1      -2.429   0.312  -3.460  1.00  0.00           H  
HETATM  102  H43 UNL     1      -2.934   0.637  -5.204  1.00  0.00           H  
HETATM  103  H44 UNL     1      -3.601  -0.761  -4.316  1.00  0.00           H  
HETATM  104  H45 UNL     1      -2.663  -2.826  -5.640  1.00  0.00           H  
HETATM  105  H46 UNL     1      -0.861  -2.963  -5.449  1.00  0.00           H  
HETATM  106  H47 UNL     1      -2.004  -4.240  -3.700  1.00  0.00           H  
HETATM  107  H48 UNL     1      -3.071  -2.831  -3.340  1.00  0.00           H  
HETATM  108  H49 UNL     1       0.042  -3.052  -2.794  1.00  0.00           H  
HETATM  109  H50 UNL     1      -3.183  -2.459  -0.682  1.00  0.00           H  
HETATM  110  H51 UNL     1      -3.313  -1.404  -2.073  1.00  0.00           H  
HETATM  111  H52 UNL     1      -2.649  -0.675  -0.620  1.00  0.00           H  
HETATM  112  H53 UNL     1       0.799  -2.168  -1.001  1.00  0.00           H  
HETATM  113  H54 UNL     1      -0.043  -0.628  -0.561  1.00  0.00           H  
HETATM  114  H55 UNL     1      -0.525  -3.357   0.705  1.00  0.00           H  
HETATM  115  H56 UNL     1       0.542  -2.003   1.352  1.00  0.00           H  
HETATM  116  H57 UNL     1      -1.599  -0.512   1.444  1.00  0.00           H  
HETATM  117  H58 UNL     1      -1.598  -4.182   2.694  1.00  0.00           H  
HETATM  118  H59 UNL     1      -3.383  -4.201   2.603  1.00  0.00           H  
HETATM  119  H60 UNL     1      -2.343  -4.265   1.097  1.00  0.00           H  
HETATM  120  H61 UNL     1      -3.540  -0.476   2.379  1.00  0.00           H  
HETATM  121  H62 UNL     1      -3.660  -1.638   3.708  1.00  0.00           H  
HETATM  122  H63 UNL     1      -4.884  -2.052   0.910  1.00  0.00           H  
HETATM  123  H64 UNL     1      -5.197  -3.051   2.341  1.00  0.00           H  
HETATM  124  H65 UNL     1      -6.304  -0.954   3.499  1.00  0.00           H  
HETATM  125  H66 UNL     1      -5.509  -0.404  -0.102  1.00  0.00           H  
HETATM  126  H67 UNL     1      -7.214  -0.296  -0.546  1.00  0.00           H  
HETATM  127  H68 UNL     1      -6.601  -1.902  -0.149  1.00  0.00           H  
HETATM  128  H69 UNL     1      -8.132   0.651   2.847  1.00  0.00           H  
HETATM  129  H70 UNL     1      -7.844   1.303   1.220  1.00  0.00           H  
HETATM  130  H71 UNL     1      -9.183  -0.352   0.184  1.00  0.00           H  
HETATM  131  H72 UNL     1      -9.517  -1.214   1.692  1.00  0.00           H  
HETATM  132  H73 UNL     1     -10.257   1.736   0.968  1.00  0.00           H  
HETATM  133  H74 UNL     1     -10.686  -1.194   3.346  1.00  0.00           H  
HETATM  134  H75 UNL     1     -12.310  -1.229   2.592  1.00  0.00           H  
HETATM  135  H76 UNL     1     -12.089  -0.358   4.133  1.00  0.00           H  
HETATM  136  H77 UNL     1     -12.093   2.543   1.724  1.00  0.00           H  
HETATM  137  H78 UNL     1     -12.297   2.229   3.471  1.00  0.00           H  
HETATM  138  H79 UNL     1     -14.447   2.121   2.304  1.00  0.00           H  
HETATM  139  H80 UNL     1     -14.011   0.517   2.896  1.00  0.00           H  
HETATM  140  H81 UNL     1     -13.224  -0.129   0.454  1.00  0.00           H  
HETATM  141  H82 UNL     1     -16.051   2.264   1.161  1.00  0.00           H  
HETATM  142  H83 UNL     1     -16.136   2.729  -0.614  1.00  0.00           H  
HETATM  143  H84 UNL     1     -14.781   3.333   0.341  1.00  0.00           H  
HETATM  144  H85 UNL     1     -13.736   0.657  -2.005  1.00  0.00           H  
HETATM  145  H86 UNL     1     -15.177  -0.318  -1.358  1.00  0.00           H  
HETATM  146  H87 UNL     1     -15.467   1.287  -2.096  1.00  0.00           H  
HETATM  147  H88 UNL     1       9.821  -3.356   2.822  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3
CONECT    3    4    4   58
CONECT    4    5   63
CONECT    5    6    6   64
CONECT    6    7   65
CONECT    7    8   58   58
CONECT    8    9   66   67
CONECT    9   10   10   68
CONECT   10   11   12
CONECT   11   69   70   71
CONECT   12   13   72   73
CONECT   13   14   74   75
CONECT   14   15   15   76
CONECT   15   16   17
CONECT   16   77   78   79
CONECT   17   18   80   81
CONECT   18   19   82   83
CONECT   19   20   20   84
CONECT   20   21   22
CONECT   21   85   86   87
CONECT   22   23   88   89
CONECT   23   24   90   91
CONECT   24   25   25   92
CONECT   25   26   27
CONECT   26   93   94   95
CONECT   27   28   96   97
CONECT   28   29   98   99
CONECT   29   30   30  100
CONECT   30   31   32
CONECT   31  101  102  103
CONECT   32   33  104  105
CONECT   33   34  106  107
CONECT   34   35   35  108
CONECT   35   36   37
CONECT   36  109  110  111
CONECT   37   38  112  113
CONECT   38   39  114  115
CONECT   39   40   40  116
CONECT   40   41   42
CONECT   41  117  118  119
CONECT   42   43  120  121
CONECT   43   44  122  123
CONECT   44   45   45  124
CONECT   45   46   47
CONECT   46  125  126  127
CONECT   47   48  128  129
CONECT   48   49  130  131
CONECT   49   50   50  132
CONECT   50   51   52
CONECT   51  133  134  135
CONECT   52   53  136  137
CONECT   53   54  138  139
CONECT   54   55   55  140
CONECT   55   56   57
CONECT   56  141  142  143
CONECT   57  144  145  146
CONECT   58   59
CONECT   59  147
END
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SMILES for HMDB0060250 (2-Decaprenyl-6-methoxyphenol)

COC1=CC=CC(C\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)CCC=C(C)C)=C1O
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INCHI for HMDB0060250 (2-Decaprenyl-6-methoxyphenol)

InChI=1S/C57H88O2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)43-44-55-41-22-42-56(59-12)57(55)58/h22-23,25,27,29,31,33,35,37,39,41-43,58H,13-21,24,26,28,30,32,34,36,38,40,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methoxy-6-(all-trans-decaprenyl)phenolChEBI
Chemical FormulaC57H88O2
Average Molecular Weight805.3074
Monoisotopic Molecular Weight804.67843206
IUPAC Name2-[(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]-6-methoxyphenol
Traditional Name2-decaprenyl-6-methoxyphenol
CAS Registry NumberNot Available
SMILES
COC1=CC=CC(C\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)CCC=C(C)C)=C1O
InChI Identifier
InChI=1S/C57H88O2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)43-44-55-41-22-42-56(59-12)57(55)58/h22-23,25,27,29,31,33,35,37,39,41-43,58H,13-21,24,26,28,30,32,34,36,38,40,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+
InChI KeyFYLLWSGFAAQKHU-GBBROCKZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polyprenylphenols. Polyprenylphenols are compounds containing a polyisoprene chain attached to a phenol group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassPolyprenylphenols
Direct ParentPolyprenylphenols
Alternative Parents
Substituents
  • Polyterpenoid
  • 2-polyprenyl-6-methoxyphenol
  • Polyprenylphenol
  • Methoxyphenol
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Methoxybenzene
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Ether
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not AvailableNot 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 Solubility0.00019 g/LALOGPS
logP10.16ALOGPS
logP18.18ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)9.79ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity272.97 m³·mol⁻¹ChemAxon
Polarizability106.01 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]+297.30930932474
DeepCCS[M-H]-295.29630932474
DeepCCS[M-2H]-328.76830932474
DeepCCS[M+Na]+303.04930932474
AllCCS[M+H]+283.832859911
AllCCS[M+H-H2O]+283.232859911
AllCCS[M+NH4]+284.332859911
AllCCS[M+Na]+284.432859911
AllCCS[M-H]-263.632859911
AllCCS[M+Na-2H]-264.932859911
AllCCS[M+HCOO]-266.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Decaprenyl-6-methoxyphenolCOC1=CC=CC(C\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)CCC=C(C)C)=C1O6334.3Standard polar33892256
2-Decaprenyl-6-methoxyphenolCOC1=CC=CC(C\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)CCC=C(C)C)=C1O5238.8Standard non polar33892256
2-Decaprenyl-6-methoxyphenolCOC1=CC=CC(C\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)CCC=C(C)C)=C1O5507.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Decaprenyl-6-methoxyphenol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decaprenyl-6-methoxyphenol 10V, Positive-QTOFsplash10-0a4i-0423223390-132c417bb8c17ece8d572017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decaprenyl-6-methoxyphenol 20V, Positive-QTOFsplash10-0170-1849498400-f61f846c67377ad4f2652017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decaprenyl-6-methoxyphenol 40V, Positive-QTOFsplash10-066s-2697768100-8ced7948576723ea99e72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decaprenyl-6-methoxyphenol 10V, Negative-QTOFsplash10-0udi-0000000090-cb4ebbdd954242465f162017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decaprenyl-6-methoxyphenol 20V, Negative-QTOFsplash10-0udi-0100000690-39942d3c0a16054979242017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decaprenyl-6-methoxyphenol 40V, Negative-QTOFsplash10-053i-1200000900-9a5b709666b9dbc1cec32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decaprenyl-6-methoxyphenol 10V, Positive-QTOFsplash10-0awd-2010029420-3b606bce0181451b295d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decaprenyl-6-methoxyphenol 20V, Positive-QTOFsplash10-00di-2411429100-9a872d687c209238bb3b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decaprenyl-6-methoxyphenol 40V, Positive-QTOFsplash10-005c-9623821000-da13c970ef238ddbc0542021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decaprenyl-6-methoxyphenol 10V, Negative-QTOFsplash10-0udi-0000000090-26f38fab033569b95ffe2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decaprenyl-6-methoxyphenol 20V, Negative-QTOFsplash10-0zmr-0910000540-1d48865257188840ad7d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decaprenyl-6-methoxyphenol 40V, Negative-QTOFsplash10-0zfr-0910033140-9c488d7de4dbea96a1372021-10-12Wishart LabView Spectrum
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 IDFDB030342
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25010760
PDB IDNot Available
ChEBI ID50774
Food Biomarker OntologyNot Available
VMH ID2DP6MEP
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. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.