NP-MRD: Showing NP-Card for 5-n-heneicosylresorcinol (NP0021412)

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Record Information

Version

2.0

Created at

2021-01-06 06:39:49 UTC

Updated at

2021-07-15 17:36:17 UTC

NP-MRD ID

NP0021412

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-n-heneicosylresorcinol

Provided By

NPAtlas

Description

5-Heneicosyl-1,3-benzenediol, also known as 5-N-heneicosylresorcinol, belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. 5-n-heneicosylresorcinol is found in Avena sativa, Azotobacter, Azotobacter chroococcum, Hordeum vulgare, Secale cereale and Triticum turgidum. 5-n-heneicosylresorcinol was first documented in 1979 (PMID: 457611). Based on a literature review very few articles have been published on 5-Heneicosyl-1,3-benzenediol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107593D          

 77 77  0  0  0  0            999 V2000
    9.9139    0.3266   -3.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5758    0.7251   -2.4549 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1930   -0.3972   -1.5370 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8749   -0.1658   -0.8214 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7425   -0.0116   -1.7840 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4587    0.2239   -1.0415 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1578   -0.9359   -0.1349 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8098   -0.5607    0.5541 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4174   -1.6423    1.4787 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1527   -1.4883    2.1827 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9379   -0.4039    3.1430 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9801    0.9813    2.7078 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1419    1.4797    1.6132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3188    1.4403    1.7170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0140    0.1290    1.8042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5146    0.4480    1.8607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3588   -0.7383    1.9492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3761   -1.8292    1.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7213   -1.8958   -0.3816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0934   -1.2384   -1.5106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1424    0.2254   -1.6813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5345    0.7251   -1.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0553    0.7794   -3.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3326    1.2259   -3.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8544    1.2788   -4.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0707    1.6156   -2.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5735    1.5696   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3429    1.9695    0.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2679    1.1125   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4288    1.1864   -3.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4819   -0.2032   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6415   -0.4360   -3.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8737    0.8741   -3.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7025    1.6804   -1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1434   -1.3300   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9649   -0.5623   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7510   -1.0207   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9871    0.7539   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819   -0.9461   -2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8848    0.8667   -2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860    0.3225   -1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794    1.1910   -0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697   -1.8652   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061   -1.1301    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227   -0.4202   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640    0.3996    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -2.6084    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857   -1.8622    2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360   -2.5135    2.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307   -1.4586    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342   -0.4566    3.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748   -0.6366    3.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487    1.5916    3.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110    1.4253    2.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145    0.9820    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042    2.5784    1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286    2.0294    0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294    2.0027    2.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124   -0.4760    2.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327   -0.4777    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879    0.9458    2.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334    1.2637    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4255   -0.3633    2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814   -1.2219    2.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3613   -2.4443    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526   -2.6502    1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8841   -1.7782   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6978   -3.0396   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990   -1.5669   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552   -1.6913   -2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044    0.4659   -2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255    0.7594   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723    0.4718   -3.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3351    0.4270   -4.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0743    1.9679   -2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2816    2.9453    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8857    1.0800    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 22  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 18 65  1  0  0  0  0
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 21 71  1  0  0  0  0
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 23 73  1  0  0  0  0
 25 74  1  0  0  0  0
 26 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 77  1  0  0  0  0
M  END

     RDKit          3D

 77 77  0  0  0  0  0  0  0  0999 V2000
    9.9139    0.3266   -3.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5758    0.7251   -2.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1930   -0.3972   -1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8749   -0.1658   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7425   -0.0116   -1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587    0.2239   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578   -0.9359   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -0.5607    0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174   -1.6423    1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527   -1.4883    2.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379   -0.4039    3.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.9813    2.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419    1.4797    1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188    1.4403    1.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140    0.1290    1.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5146    0.4480    1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3588   -0.7383    1.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3761   -1.8292    1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7213   -1.8958   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934   -1.2384   -1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1424    0.2254   -1.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5345    0.7251   -1.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0553    0.7794   -3.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3326    1.2259   -3.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8544    1.2788   -4.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0707    1.6156   -2.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5735    1.5696   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3429    1.9695    0.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2679    1.1125   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4288    1.1864   -3.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4819   -0.2032   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6415   -0.4360   -3.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8737    0.8741   -3.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7025    1.6804   -1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1434   -1.3300   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9649   -0.5623   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7510   -1.0207   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9871    0.7539   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819   -0.9461   -2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8848    0.8667   -2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860    0.3225   -1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794    1.1910   -0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697   -1.8652   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061   -1.1301    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227   -0.4202   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640    0.3996    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -2.6084    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857   -1.8622    2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360   -2.5135    2.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307   -1.4586    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342   -0.4566    3.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0110    1.4253    2.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145    0.9820    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042    2.5784    1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7124   -0.4760    2.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5879    0.9458    2.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334    1.2637    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4255   -0.3633    2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814   -1.2219    2.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3613   -2.4443    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526   -2.6502    1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8841   -1.7782   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6978   -3.0396   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990   -1.5669   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552   -1.6913   -2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044    0.4659   -2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255    0.7594   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723    0.4718   -3.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3351    0.4270   -4.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0743    1.9679   -2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2816    2.9453    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8857    1.0800    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 23 73  1  0
 25 74  1  0
 26 75  1  0
 28 76  1  0
 29 77  1  0
M  END


  Mrv1652307042107593D          

 77 77  0  0  0  0            999 V2000
    9.9139    0.3266   -3.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5758    0.7251   -2.4549 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1930   -0.3972   -1.5370 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8749   -0.1658   -0.8214 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7425   -0.0116   -1.7840 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4587    0.2239   -1.0415 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1578   -0.9359   -0.1349 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8098   -0.5607    0.5541 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4174   -1.6423    1.4787 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1527   -1.4883    2.1827 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9379   -0.4039    3.1430 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9801    0.9813    2.7078 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1419    1.4797    1.6132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3188    1.4403    1.7170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0140    0.1290    1.8042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5146    0.4480    1.8607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3588   -0.7383    1.9492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3761   -1.8292    1.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7213   -1.8958   -0.3816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0934   -1.2384   -1.5106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1424    0.2254   -1.6813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5345    0.7251   -1.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0553    0.7794   -3.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3326    1.2259   -3.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8544    1.2788   -4.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0707    1.6156   -2.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5735    1.5696   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3429    1.9695    0.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2679    1.1125   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4288    1.1864   -3.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4819   -0.2032   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6415   -0.4360   -3.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8737    0.8741   -3.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7025    1.6804   -1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1434   -1.3300   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9649   -0.5623   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7510   -1.0207   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9871    0.7539   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819   -0.9461   -2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8848    0.8667   -2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860    0.3225   -1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794    1.1910   -0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697   -1.8652   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061   -1.1301    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227   -0.4202   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640    0.3996    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -2.6084    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857   -1.8622    2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360   -2.5135    2.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307   -1.4586    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342   -0.4566    3.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748   -0.6366    3.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487    1.5916    3.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110    1.4253    2.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145    0.9820    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042    2.5784    1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286    2.0294    0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294    2.0027    2.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124   -0.4760    2.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327   -0.4777    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879    0.9458    2.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334    1.2637    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4255   -0.3633    2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814   -1.2219    2.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3613   -2.4443    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526   -2.6502    1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8841   -1.7782   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6978   -3.0396   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990   -1.5669   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552   -1.6913   -2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044    0.4659   -2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255    0.7594   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723    0.4718   -3.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3351    0.4270   -4.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0743    1.9679   -2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2816    2.9453    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8857    1.0800    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 22  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 19 67  1  0  0  0  0
 19 68  1  0  0  0  0
 20 69  1  0  0  0  0
 20 70  1  0  0  0  0
 21 71  1  0  0  0  0
 21 72  1  0  0  0  0
 23 73  1  0  0  0  0
 25 74  1  0  0  0  0
 26 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021412

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C(O[H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h22-24,28-29H,2-21H2,1H3

> <INCHI_KEY>
BLHLKJLSYHEOGY-UHFFFAOYSA-N

> <FORMULA>
C27H48O2

> <MOLECULAR_WEIGHT>
404.6688

> <EXACT_MASS>
404.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
55.15601168911583

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-henicosylbenzene-1,3-diol

> <ALOGPS_LOGP>
9.78

> <JCHEM_LOGP>
10.770909862000003

> <ALOGPS_LOGS>
-6.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.811350807010252

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.359032641624808

> <JCHEM_PKA_STRONGEST_BASIC>
-5.665057916048593

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
127.08099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-henicosylbenzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 77  0  0  0  0  0  0  0  0999 V2000
    9.9139    0.3266   -3.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5758    0.7251   -2.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1930   -0.3972   -1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8749   -0.1658   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7425   -0.0116   -1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587    0.2239   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578   -0.9359   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -0.5607    0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174   -1.6423    1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527   -1.4883    2.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379   -0.4039    3.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.9813    2.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419    1.4797    1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188    1.4403    1.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140    0.1290    1.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5146    0.4480    1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3588   -0.7383    1.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3761   -1.8292    1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7213   -1.8958   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934   -1.2384   -1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1424    0.2254   -1.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5345    0.7251   -1.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0553    0.7794   -3.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3326    1.2259   -3.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8544    1.2788   -4.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0707    1.6156   -2.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5735    1.5696   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3429    1.9695    0.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2679    1.1125   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4288    1.1864   -3.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4819   -0.2032   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6415   -0.4360   -3.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8737    0.8741   -3.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7025    1.6804   -1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1434   -1.3300   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9649   -0.5623   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7510   -1.0207   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9871    0.7539   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819   -0.9461   -2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8848    0.8667   -2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860    0.3225   -1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794    1.1910   -0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697   -1.8652   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061   -1.1301    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227   -0.4202   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640    0.3996    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -2.6084    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857   -1.8622    2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360   -2.5135    2.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307   -1.4586    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342   -0.4566    3.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748   -0.6366    3.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487    1.5916    3.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110    1.4253    2.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145    0.9820    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042    2.5784    1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286    2.0294    0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294    2.0027    2.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124   -0.4760    2.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327   -0.4777    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879    0.9458    2.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334    1.2637    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4255   -0.3633    2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814   -1.2219    2.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3613   -2.4443    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526   -2.6502    1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8841   -1.7782   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6978   -3.0396   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990   -1.5669   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552   -1.6913   -2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044    0.4659   -2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255    0.7594   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723    0.4718   -3.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3351    0.4270   -4.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0743    1.9679   -2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2816    2.9453    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8857    1.0800    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 23 73  1  0
 25 74  1  0
 26 75  1  0
 28 76  1  0
 29 77  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       9.914   0.327  -3.084  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.576   0.725  -2.455  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.193  -0.397  -1.537  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.875  -0.166  -0.821  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.742  -0.012  -1.784  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.459   0.224  -1.042  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.158  -0.936  -0.135  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.810  -0.561   0.554  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.417  -1.642   1.479  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.153  -1.488   2.183  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.938  -0.404   3.143  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.980   0.981   2.708  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.142   1.480   1.613  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.319   1.440   1.717  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.014   0.129   1.804  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.515   0.448   1.861  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.359  -0.738   1.949  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.376  -1.829   1.011  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.721  -1.896  -0.382  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.093  -1.238  -1.511  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.142   0.225  -1.681  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.535   0.725  -1.802  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.055   0.779  -3.087  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.333   1.226  -3.315  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.854   1.279  -4.617  0.00  0.00           O+0
HETATM   26  C   UNK     0      -8.071   1.616  -2.217  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.574   1.570  -0.937  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.343   1.970   0.149  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.268   1.113  -0.712  0.00  0.00           C+0
HETATM   30  H   UNK     0      10.429   1.186  -3.524  0.00  0.00           H+0
HETATM   31  H   UNK     0      10.482  -0.203  -2.304  0.00  0.00           H+0
HETATM   32  H   UNK     0       9.642  -0.436  -3.863  0.00  0.00           H+0
HETATM   33  H   UNK     0       7.874   0.874  -3.286  0.00  0.00           H+0
HETATM   34  H   UNK     0       8.703   1.680  -1.885  0.00  0.00           H+0
HETATM   35  H   UNK     0       8.143  -1.330  -2.162  0.00  0.00           H+0
HETATM   36  H   UNK     0       8.965  -0.562  -0.787  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.751  -1.021  -0.141  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.987   0.754  -0.233  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.582  -0.946  -2.391  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.885   0.867  -2.457  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.586   0.323  -1.732  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.479   1.191  -0.478  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.970  -1.865  -0.689  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.906  -1.130   0.641  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.123  -0.420  -0.303  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.964   0.400   1.043  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.366  -2.608   0.885  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.286  -1.862   2.181  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.936  -2.514   2.674  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.331  -1.459   1.375  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.834  -0.457   3.933  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.075  -0.637   3.827  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.649   1.592   3.689  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.011   1.425   2.630  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.415   0.982   0.618  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.404   2.578   1.378  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.829   2.029   0.897  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.629   2.003   2.670  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.712  -0.476   2.636  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.833  -0.478   0.867  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.588   0.946   2.914  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.733   1.264   1.207  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.426  -0.363   2.108  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.081  -1.222   2.980  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.361  -2.444   1.165  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.053  -2.650   1.539  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.884  -1.778  -0.446  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.698  -3.040  -0.667  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.999  -1.567  -1.549  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.455  -1.691  -2.517  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.604   0.466  -2.672  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.626   0.759  -0.899  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.472   0.472  -3.950  0.00  0.00           H+0
HETATM   74  H   UNK     0      -8.335   0.427  -4.925  0.00  0.00           H+0
HETATM   75  H   UNK     0      -9.074   1.968  -2.385  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.282   2.945   0.412  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.886   1.080   0.293  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3   33   34                                             
CONECT    3    2    4   35   36                                             
CONECT    4    3    5   37   38                                             
CONECT    5    4    6   39   40                                             
CONECT    6    5    7   41   42                                             
CONECT    7    6    8   43   44                                             
CONECT    8    7    9   45   46                                             
CONECT    9    8   10   47   48                                             
CONECT   10    9   11   49   50                                             
CONECT   11   10   12   51   52                                             
CONECT   12   11   13   53   54                                             
CONECT   13   12   14   55   56                                             
CONECT   14   13   15   57   58                                             
CONECT   15   14   16   59   60                                             
CONECT   16   15   17   61   62                                             
CONECT   17   16   18   63   64                                             
CONECT   18   17   19   65   66                                             
CONECT   19   18   20   67   68                                             
CONECT   20   19   21   69   70                                             
CONECT   21   20   22   71   72                                             
CONECT   22   21   23   29                                                  
CONECT   23   22   24   73                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   74                                                       
CONECT   26   24   27   75                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   76                                                       
CONECT   29   27   22   77                                                  
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    2                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   20                                                            
CONECT   71   21                                                            
CONECT   72   21                                                            
CONECT   73   23                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  154    0
END

RDKit          3D

77 77  0  0  0  0  0  0  0  0999 V2000
    9.9139    0.3266   -3.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5758    0.7251   -2.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1930   -0.3972   -1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8749   -0.1658   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7425   -0.0116   -1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587    0.2239   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578   -0.9359   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -0.5607    0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174   -1.6423    1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527   -1.4883    2.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379   -0.4039    3.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.9813    2.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419    1.4797    1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188    1.4403    1.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140    0.1290    1.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5146    0.4480    1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3588   -0.7383    1.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3761   -1.8292    1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7213   -1.8958   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934   -1.2384   -1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1424    0.2254   -1.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5345    0.7251   -1.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0553    0.7794   -3.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3326    1.2259   -3.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8544    1.2788   -4.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0707    1.6156   -2.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5735    1.5696   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3429    1.9695    0.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2679    1.1125   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4288    1.1864   -3.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4819   -0.2032   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6415   -0.4360   -3.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8737    0.8741   -3.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7025    1.6804   -1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1434   -1.3300   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9649   -0.5623   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
5-N-Heneicosylresorcinol	HMDB
5-Heneicosylresorcinol	HMDB

Chemical Formula

C₂₇H₄₈O₂

Average Mass

404.6688 Da

Monoisotopic Mass

404.36543 Da

IUPAC Name

5-henicosylbenzene-1,3-diol

Traditional Name

5-henicosylbenzene-1,3-diol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h22-24,28-29H,2-21H2,1H3

InChI Key

BLHLKJLSYHEOGY-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Avena sativa	LOTUS Database	35616633
Azotobacter	NPAtlas	457611
Azotobacter chroococcum	LOTUS Database	35616633
Hordeum vulgare	LOTUS Database	35616633
Secale cereale	LOTUS Database	35616633
Triticum turgidum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

Benzenediols

Direct Parent

Resorcinols

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	9.78	ALOGPS
logP	10.77	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	9.36	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	127.08 m³·mol⁻¹	ChemAxon
Polarizability	55.16 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA001581

HMDB ID

HMDB0031035

DrugBank ID

Not Available

Phenol Explorer Compound ID

691

FoodDB ID

FDB003029

KNApSAcK ID

Not Available

Chemspider ID

136952

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

155461

PDB ID

Not Available

ChEBI ID

1258594

Good Scents ID

rw1824321

References

General References

Reusch RN, Sadoff HL: 5-n-Alkylresorcinols from encysting Azotobacter vinelandii: isolation and characterization. J Bacteriol. 1979 Aug;139(2):448-53. doi: 10.1128/JB.139.2.448-453.1979. [PubMed:457611 ]

Showing NP-Card for 5-n-heneicosylresorcinol (NP0021412)

MOL for NP0021412 (5-n-heneicosylresorcinol)

3D MOL for NP0021412 (5-n-heneicosylresorcinol)

3D SDF for NP0021412 (5-n-heneicosylresorcinol)

3D-SDF for NP0021412 (5-n-heneicosylresorcinol)

PDB for NP0021412 (5-n-heneicosylresorcinol)

3D PDB for NP0021412 (5-n-heneicosylresorcinol)

SMILES for NP0021412 (5-n-heneicosylresorcinol)

INCHI for NP0021412 (5-n-heneicosylresorcinol)

Structure for NP0021412 (5-n-heneicosylresorcinol)

3D Structure for NP0021412 (5-n-heneicosylresorcinol)