NP-MRD: Showing NP-Card for Cytonic acid A (NP0003299)

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Record Information

Version

2.0

Created at

2020-12-09 00:32:53 UTC

Updated at

2021-07-15 16:46:03 UTC

NP-MRD ID

NP0003299

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cytonic acid A

Provided By

NPAtlas

Description

Cytonic acid A, also known as cytonate a, belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). Cytonic acid A is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Cytonic acid A is found in Cytonaema sp. Based on a literature review very few articles have been published on cytonic acid A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117083D          

 78 80  0  0  0  0            999 V2000
    5.3699   -0.2681    2.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313   -1.0205    2.7547 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5561   -1.0554    1.5786 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1097   -1.6901    0.3368 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9450   -1.0688   -0.3842 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2647    0.3205   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6161    0.6862   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    1.9422   -1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3354    2.3232   -1.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0045    2.8281   -1.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.4749   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260    3.4422   -1.8349 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454    1.2061   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8427    0.8062   -1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784   -0.3687   -0.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687    1.6122   -1.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365    1.2624   -1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641    1.7151   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773    1.4173   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231    1.8933    0.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095    0.6243   -1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386    0.3877   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4554   -0.2943   -1.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900    0.9300    0.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7329    0.7376    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543    1.6407   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9969    1.4519    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9337    2.3693   -0.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4975    0.3289    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9198    0.1725    1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6754    1.0735    0.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5307   -0.8466    1.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5679   -0.5782    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8671   -1.7421    2.1495 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7448   -1.4453    3.6064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6300   -0.3520    4.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1897   -0.3638    1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726    0.1596   -2.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -0.7194   -3.2106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2596   -2.1661   -2.8226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9258   -2.9046   -3.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923    0.4937   -2.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    0.1580    3.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970   -0.9483    2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3865    0.5633    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2442   -0.6571    3.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668   -2.0706    3.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5312   -1.4733    1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320    0.0494    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9424   -1.9417   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7459   -2.7411    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6842   -1.7104   -1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1090   -1.0897    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3889   -0.0338   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9082    2.2454   -2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2524    3.8470   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673    3.3854   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    2.3305    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338    2.4602    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023    2.5210   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6216    3.1776   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4994   -0.9550    1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8183   -2.2008    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0855   -2.5446    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6662   -1.1988    3.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9412   -2.3906    4.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3067   -0.1196    5.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6659   -0.7454    4.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5504    0.5624    3.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4456   -1.0719    1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -0.6326   -4.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245   -0.2790   -3.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569   -2.3228   -1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -2.6316   -2.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558   -2.5074   -4.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376   -2.5854   -4.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891   -3.9810   -3.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3243    0.1170   -3.1199 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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 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 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 37  2  0  0  0  0
 21 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 38 42  2  0  0  0  0
 13  6  1  0  0  0  0
 42 17  1  0  0  0  0
 37 25  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  0  0  0  0
  2 47  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  5 52  1  0  0  0  0
  5 53  1  0  0  0  0
  7 54  1  0  0  0  0
  9 55  1  0  0  0  0
 10 56  1  0  0  0  0
 12 57  1  0  0  0  0
 18 58  1  0  0  0  0
 20 59  1  0  0  0  0
 26 60  1  0  0  0  0
 28 61  1  0  0  0  0
 32 62  1  0  0  0  0
 34 63  1  0  0  0  0
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 37 70  1  0  0  0  0
 39 71  1  0  0  0  0
 39 72  1  0  0  0  0
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 40 74  1  0  0  0  0
 41 75  1  0  0  0  0
 41 76  1  0  0  0  0
 41 77  1  0  0  0  0
 42 78  1  0  0  0  0
M  END

     RDKit          3D

 78 80  0  0  0  0  0  0  0  0999 V2000
    5.3699   -0.2681    2.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313   -1.0205    2.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5561   -1.0554    1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097   -1.6901    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9450   -1.0688   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647    0.3205   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6161    0.6862   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    1.9422   -1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3354    2.3232   -1.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0045    2.8281   -1.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.4749   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260    3.4422   -1.8349 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454    1.2061   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8427    0.8062   -1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784   -0.3687   -0.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687    1.6122   -1.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365    1.2624   -1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641    1.7151   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773    1.4173   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231    1.8933    0.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095    0.6243   -1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386    0.3877   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4554   -0.2943   -1.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5679   -0.5782    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6300   -0.3520    4.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5086   -0.6326   -4.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8569   -2.3228   -1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -2.6316   -2.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558   -2.5074   -4.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376   -2.5854   -4.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891   -3.9810   -3.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3243    0.1170   -3.1199 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  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 33 37  2  0
 21 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 38 42  2  0
 13  6  1  0
 42 17  1  0
 37 25  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  7 54  1  0
  9 55  1  0
 10 56  1  0
 12 57  1  0
 18 58  1  0
 20 59  1  0
 26 60  1  0
 28 61  1  0
 32 62  1  0
 34 63  1  0
 34 64  1  0
 35 65  1  0
 35 66  1  0
 36 67  1  0
 36 68  1  0
 36 69  1  0
 37 70  1  0
 39 71  1  0
 39 72  1  0
 40 73  1  0
 40 74  1  0
 41 75  1  0
 41 76  1  0
 41 77  1  0
 42 78  1  0
M  END


  Mrv1652307012117083D          

 78 80  0  0  0  0            999 V2000
    5.3699   -0.2681    2.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313   -1.0205    2.7547 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5561   -1.0554    1.5786 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1097   -1.6901    0.3368 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9450   -1.0688   -0.3842 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2647    0.3205   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6161    0.6862   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    1.9422   -1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3354    2.3232   -1.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0045    2.8281   -1.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.4749   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260    3.4422   -1.8349 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454    1.2061   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8427    0.8062   -1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784   -0.3687   -0.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687    1.6122   -1.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365    1.2624   -1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641    1.7151   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773    1.4173   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231    1.8933    0.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095    0.6243   -1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386    0.3877   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4554   -0.2943   -1.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900    0.9300    0.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7329    0.7376    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543    1.6407   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9969    1.4519    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9337    2.3693   -0.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4975    0.3289    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9198    0.1725    1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6754    1.0735    0.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5307   -0.8466    1.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5679   -0.5782    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8671   -1.7421    2.1495 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7448   -1.4453    3.6064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6300   -0.3520    4.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1897   -0.3638    1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726    0.1596   -2.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -0.7194   -3.2106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2596   -2.1661   -2.8226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9258   -2.9046   -3.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923    0.4937   -2.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    0.1580    3.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970   -0.9483    2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3865    0.5633    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2442   -0.6571    3.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668   -2.0706    3.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5312   -1.4733    1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320    0.0494    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9424   -1.9417   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7459   -2.7411    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6842   -1.7104   -1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1090   -1.0897    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3889   -0.0338   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9082    2.2454   -2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2524    3.8470   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673    3.3854   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    2.3305    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338    2.4602    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023    2.5210   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6216    3.1776   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4994   -0.9550    1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8183   -2.2008    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0855   -2.5446    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6662   -1.1988    3.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9412   -2.3906    4.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3067   -0.1196    5.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6659   -0.7454    4.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5504    0.5624    3.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4456   -1.0719    1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -0.6326   -4.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245   -0.2790   -3.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569   -2.3228   -1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -2.6316   -2.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558   -2.5074   -4.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376   -2.5854   -4.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891   -3.9810   -3.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3243    0.1170   -3.1199 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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 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 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 37  2  0  0  0  0
 21 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 38 42  2  0  0  0  0
 13  6  1  0  0  0  0
 42 17  1  0  0  0  0
 37 25  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  0  0  0  0
  2 47  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  5 52  1  0  0  0  0
  5 53  1  0  0  0  0
  7 54  1  0  0  0  0
  9 55  1  0  0  0  0
 10 56  1  0  0  0  0
 12 57  1  0  0  0  0
 18 58  1  0  0  0  0
 20 59  1  0  0  0  0
 26 60  1  0  0  0  0
 28 61  1  0  0  0  0
 32 62  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
 36 69  1  0  0  0  0
 37 70  1  0  0  0  0
 39 71  1  0  0  0  0
 39 72  1  0  0  0  0
 40 73  1  0  0  0  0
 40 74  1  0  0  0  0
 41 75  1  0  0  0  0
 41 76  1  0  0  0  0
 41 77  1  0  0  0  0
 42 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003299

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(O[H])C([H])=C(OC(=O)C2=C(O[H])C([H])=C(OC(=O)C3=C(O[H])C([H])=C(O[H])C([H])=C3C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])=C2C([H])([H])C([H])([H])C([H])([H])[H])C([H])=C1C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H36O10/c1-4-7-8-11-20-12-21(33)15-24(34)29(20)32(40)42-23-14-19(10-6-3)28(26(36)17-23)31(39)41-22-13-18(9-5-2)27(30(37)38)25(35)16-22/h12-17,33-36H,4-11H2,1-3H3,(H,37,38)

> <INCHI_KEY>
SQZYUOYBTIOEEA-UHFFFAOYSA-N

> <FORMULA>
C32H36O10

> <MOLECULAR_WEIGHT>
580.63

> <EXACT_MASS>
580.230847359

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
62.77426417685823

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[4-(2,4-dihydroxy-6-pentylbenzoyloxy)-2-hydroxy-6-propylbenzoyloxy]-2-hydroxy-6-propylbenzoic acid

> <ALOGPS_LOGP>
5.65

> <JCHEM_LOGP>
10.786251750666667

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.532410562067064

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7983537559233564

> <JCHEM_PKA_STRONGEST_BASIC>
-4.007700103062349

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
156.77519999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-(2,4-dihydroxy-6-pentylbenzoyloxy)-2-hydroxy-6-propylbenzoyloxy]-2-hydroxy-6-propylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 80  0  0  0  0  0  0  0  0999 V2000
    5.3699   -0.2681    2.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313   -1.0205    2.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5561   -1.0554    1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097   -1.6901    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9450   -1.0688   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647    0.3205   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6161    0.6862   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    1.9422   -1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3354    2.3232   -1.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0045    2.8281   -1.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.4749   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260    3.4422   -1.8349 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454    1.2061   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8427    0.8062   -1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784   -0.3687   -0.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687    1.6122   -1.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365    1.2624   -1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641    1.7151   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773    1.4173   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231    1.8933    0.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095    0.6243   -1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386    0.3877   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4554   -0.2943   -1.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900    0.9300    0.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7329    0.7376    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543    1.6407   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9969    1.4519    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9337    2.3693   -0.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4975    0.3289    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9198    0.1725    1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6754    1.0735    0.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5307   -0.8466    1.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5679   -0.5782    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8671   -1.7421    2.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7448   -1.4453    3.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6300   -0.3520    4.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1897   -0.3638    1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726    0.1596   -2.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -0.7194   -3.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596   -2.1661   -2.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258   -2.9046   -3.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923    0.4937   -2.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    0.1580    3.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970   -0.9483    2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3865    0.5633    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2442   -0.6571    3.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668   -2.0706    3.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5312   -1.4733    1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320    0.0494    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9424   -1.9417   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7459   -2.7411    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6842   -1.7104   -1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1090   -1.0897    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3889   -0.0338   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9082    2.2454   -2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2524    3.8470   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673    3.3854   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    2.3305    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338    2.4602    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023    2.5210   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6216    3.1776   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4994   -0.9550    1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8183   -2.2008    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0855   -2.5446    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6662   -1.1988    3.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9412   -2.3906    4.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3067   -0.1196    5.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6659   -0.7454    4.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5504    0.5624    3.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4456   -1.0719    1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -0.6326   -4.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245   -0.2790   -3.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569   -2.3228   -1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -2.6316   -2.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558   -2.5074   -4.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376   -2.5854   -4.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891   -3.9810   -3.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3243    0.1170   -3.1199 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  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 33 37  2  0
 21 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 38 42  2  0
 13  6  1  0
 42 17  1  0
 37 25  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  7 54  1  0
  9 55  1  0
 10 56  1  0
 12 57  1  0
 18 58  1  0
 20 59  1  0
 26 60  1  0
 28 61  1  0
 32 62  1  0
 34 63  1  0
 34 64  1  0
 35 65  1  0
 35 66  1  0
 36 67  1  0
 36 68  1  0
 36 69  1  0
 37 70  1  0
 39 71  1  0
 39 72  1  0
 40 73  1  0
 40 74  1  0
 41 75  1  0
 41 76  1  0
 41 77  1  0
 42 78  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       5.370  -0.268   2.625  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.631  -1.020   2.755  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.556  -1.055   1.579  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.110  -1.690   0.337  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.945  -1.069  -0.384  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.265   0.321  -0.841  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.616   0.686  -0.943  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.942  -1.332  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.335   2.323  -1.438  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.005   2.828  -1.619  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.642   2.475  -1.524  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.726   3.442  -1.835  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.245   1.206  -1.132  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.843   0.806  -1.079  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.478  -0.369  -0.716  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.769   1.612  -1.403  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.437   1.262  -1.358  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.664   1.715  -0.299  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.677   1.417  -0.172  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.423   1.893   0.912  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.310   0.624  -1.144  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.739   0.388  -0.950  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.455  -0.294  -1.724  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.390   0.930   0.145  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.733   0.738   0.376  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.654   1.641  -0.061  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.997   1.452   0.169  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.934   2.369  -0.276  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.497   0.329   0.863  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.920   0.173   1.026  0.00  0.00           C+0
HETATM   31  O   UNK     0      -9.675   1.073   0.530  0.00  0.00           O+0
HETATM   32  O   UNK     0      -9.531  -0.847   1.655  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.568  -0.578   1.306  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.867  -1.742   2.150  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.745  -1.445   3.606  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.630  -0.352   4.097  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.190  -0.364   1.054  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.573   0.160  -2.202  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.176  -0.719  -3.211  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.260  -2.166  -2.823  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.926  -2.905  -3.991  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.792   0.494  -2.284  0.00  0.00           C+0
HETATM   43  H   UNK     0       5.166   0.158   3.683  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.497  -0.948   2.502  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.386   0.563   1.918  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.244  -0.657   3.632  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.367  -2.071   3.064  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.531  -1.473   1.962  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.832   0.049   1.428  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.942  -1.942  -0.371  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.746  -2.741   0.631  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.684  -1.710  -1.269  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.109  -1.090   0.322  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.389  -0.034  -0.741  0.00  0.00           H+0
HETATM   55  H   UNK     0       9.908   2.245  -2.247  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.252   3.847  -1.934  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.767   3.385  -1.820  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.142   2.330   0.458  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.034   2.460   1.635  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.302   2.521  -0.600  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.622   3.178  -0.772  0.00  0.00           H+0
HETATM   62  H   UNK     0     -10.499  -0.955   1.865  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.818  -2.201   1.900  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.085  -2.545   1.914  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.666  -1.199   3.811  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.941  -2.391   4.204  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.307  -0.120   5.154  0.00  0.00           H+0
HETATM   68  H   UNK     0      -8.666  -0.745   4.213  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.550   0.562   3.497  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.446  -1.072   1.394  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.509  -0.633  -4.143  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.124  -0.279  -3.560  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.857  -2.323  -1.944  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.242  -2.632  -2.761  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.956  -2.507  -4.077  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.338  -2.585  -4.901  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.889  -3.981  -3.815  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.324   0.117  -3.120  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3   46   47                                             
CONECT    3    2    4   48   49                                             
CONECT    4    3    5   50   51                                             
CONECT    5    4    6   52   53                                             
CONECT    6    5    7   13                                                  
CONECT    7    6    8   54                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   55                                                       
CONECT   10    8   11   56                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   57                                                       
CONECT   13   11   14    6                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   42                                                  
CONECT   18   17   19   58                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   59                                                       
CONECT   21   19   22   38                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   37                                                  
CONECT   26   25   27   60                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   61                                                       
CONECT   29   27   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   62                                                       
CONECT   33   29   34   37                                                  
CONECT   34   33   35   63   64                                             
CONECT   35   34   36   65   66                                             
CONECT   36   35   67   68   69                                             
CONECT   37   33   25   70                                                  
CONECT   38   21   39   42                                                  
CONECT   39   38   40   71   72                                             
CONECT   40   39   41   73   74                                             
CONECT   41   40   75   76   77                                             
CONECT   42   38   17   78                                                  
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    2                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    5                                                            
CONECT   54    7                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   12                                                            
CONECT   58   18                                                            
CONECT   59   20                                                            
CONECT   60   26                                                            
CONECT   61   28                                                            
CONECT   62   32                                                            
CONECT   63   34                                                            
CONECT   64   34                                                            
CONECT   65   35                                                            
CONECT   66   35                                                            
CONECT   67   36                                                            
CONECT   68   36                                                            
CONECT   69   36                                                            
CONECT   70   37                                                            
CONECT   71   39                                                            
CONECT   72   39                                                            
CONECT   73   40                                                            
CONECT   74   40                                                            
CONECT   75   41                                                            
CONECT   76   41                                                            
CONECT   77   41                                                            
CONECT   78   42                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  160    0
END

RDKit          3D

78 80  0  0  0  0  0  0  0  0999 V2000
    5.3699   -0.2681    2.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313   -1.0205    2.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5561   -1.0554    1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097   -1.6901    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9450   -1.0688   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647    0.3205   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6161    0.6862   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    1.9422   -1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3354    2.3232   -1.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0045    2.8281   -1.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.4749   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260    3.4422   -1.8349 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454    1.2061   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8427    0.8062   -1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784   -0.3687   -0.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687    1.6122   -1.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365    1.2624   -1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641    1.7151   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773    1.4173   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231    1.8933    0.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095    0.6243   -1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386    0.3877   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4554   -0.2943   -1.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900    0.9300    0.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7329    0.7376    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543    1.6407   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9969    1.4519    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9337    2.3693   -0.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4975    0.3289    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9198    0.1725    1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6754    1.0735    0.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5307   -0.8466    1.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5679   -0.5782    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8671   -1.7421    2.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7448   -1.4453    3.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6300   -0.3520    4.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1897   -0.3638    1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726    0.1596   -2.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -0.7194   -3.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596   -2.1661   -2.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258   -2.9046   -3.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923    0.4937   -2.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    0.1580    3.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970   -0.9483    2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3865    0.5633    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2442   -0.6571    3.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668   -2.0706    3.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5312   -1.4733    1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320    0.0494    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9424   -1.9417   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7459   -2.7411    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6842   -1.7104   -1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1090   -1.0897    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3889   -0.0338   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9082    2.2454   -2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2524    3.8470   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673    3.3854   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    2.3305    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338    2.4602    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023    2.5210   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6216    3.1776   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4994   -0.9550    1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8183   -2.2008    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0855   -2.5446    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6662   -1.1988    3.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9412   -2.3906    4.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3067   -0.1196    5.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6659   -0.7454    4.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5504    0.5624    3.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4456   -1.0719    1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -0.6326   -4.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245   -0.2790   -3.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569   -2.3228   -1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -2.6316   -2.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558   -2.5074   -4.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376   -2.5854   -4.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891   -3.9810   -3.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3243    0.1170   -3.1199 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  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 33 37  2  0
 21 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 38 42  2  0
 13  6  1  0
 42 17  1  0
 37 25  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  7 54  1  0
  9 55  1  0
 10 56  1  0
 12 57  1  0
 18 58  1  0
 20 59  1  0
 26 60  1  0
 28 61  1  0
 32 62  1  0
 34 63  1  0
 34 64  1  0
 35 65  1  0
 35 66  1  0
 36 67  1  0
 36 68  1  0
 36 69  1  0
 37 70  1  0
 39 71  1  0
 39 72  1  0
 40 73  1  0
 40 74  1  0
 41 75  1  0
 41 76  1  0
 41 77  1  0
 42 78  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Cytonate a	Generator

Chemical Formula

Not Available

Average Mass

Not Available

Monoisotopic Mass

Not Available

IUPAC Name

4-[4-(2,4-dihydroxy-6-pentylbenzoyloxy)-2-hydroxy-6-propylbenzoyloxy]-2-hydroxy-6-propylbenzoic acid

Traditional Name

4-[4-(2,4-dihydroxy-6-pentylbenzoyloxy)-2-hydroxy-6-propylbenzoyloxy]-2-hydroxy-6-propylbenzoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC1=CC(O)=CC(O)=C1C(=O)OC1=CC(O)=C(C(=O)OC2=CC(O)=C(C(O)=O)C(CCC)=C2)C(CCC)=C1

InChI Identifier

InChI=1S/C32H36O10/c1-4-7-8-11-20-12-21(33)15-24(34)29(20)32(40)42-23-14-19(10-6-3)28(26(36)17-23)31(39)41-22-13-18(9-5-2)27(30(37)38)25(35)16-22/h12-17,33-36H,4-11H2,1-3H3,(H,37,38)

InChI Key

SQZYUOYBTIOEEA-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
Cytonaema sp.	NPAtlas	10843568

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Hydroxybenzoic acid
Phenol ester
Salicylic acid or derivatives
Benzoate ester
Salicylic acid
Benzoic acid
Phenylpropane
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Resorcinol
Phenoxy compound
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

resorcinols (CHEBI:65717 )
benzoate ester (CHEBI:65717 )
monohydroxybenzoic acid (CHEBI:65717 )

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	5.65	ALOGPS
logP	10.79	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	2.8	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.82 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	156.78 m³·mol⁻¹	ChemAxon
Polarizability	62.77 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA015836

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00047036

Chemspider ID

430458

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

65717

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cytonic acid A (NP0003299)

MOL for NP0003299 (Cytonic acid A)

3D MOL for NP0003299 (Cytonic acid A)

3D SDF for NP0003299 (Cytonic acid A)

3D-SDF for NP0003299 (Cytonic acid A)

PDB for NP0003299 (Cytonic acid A)

3D PDB for NP0003299 (Cytonic acid A)

SMILES for NP0003299 (Cytonic acid A)

INCHI for NP0003299 (Cytonic acid A)

Structure for NP0003299 (Cytonic acid A)

3D Structure for NP0003299 (Cytonic acid A)