NP-MRD: Showing NP-Card for Conphysodalic acid (NP0014699)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 23:48:07 UTC

Updated at

2021-07-15 17:17:58 UTC

NP-MRD ID

NP0014699

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Conphysodalic acid

Provided By

NPAtlas

Description

Conphysodalic acid is also known as conphysodalate. Conphysodalic acid is found in Flavoparmelia springtonensis, Hypogymnia and Hypogymnia physodes. Based on a literature review very few articles have been published on Conphysodalic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120053D          

 48 50  0  0  0  0            999 V2000
    5.6835   -3.0269   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015   -2.0468    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239   -1.6693    1.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007   -1.4677   -0.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232   -0.4446    0.6596 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1574    0.3601    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745    1.7643    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7248    2.2096    0.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353    2.6845   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    4.0907   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592    5.0457   -0.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728    4.4049    0.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165    2.2399   -0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    3.2783   -1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0791    0.9261   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -0.0091   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -1.3822   -0.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -2.0989   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   -3.3224   -0.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283   -1.5252   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -2.4564    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782   -3.8613    0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970   -2.0357    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037   -0.7768    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7243   -0.3606    0.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195    0.1252   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0684    1.4122   -0.8758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1663    1.8608   -0.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -0.2309   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132    0.7380   -1.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8341   -2.6656   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7420   -3.0071   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2761   -4.0210   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645    0.0640    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836   -1.0505    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    1.7820    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369    4.6648    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130    3.9249   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737    2.8185   -1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1173    3.9239   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481   -4.5342   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364   -4.2914    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -3.9570    1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7061   -2.7100    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4455   -0.9483    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4069    1.2669   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    2.1685   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8903    2.1461   -0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 29 30  1  0  0  0  0
 16  6  1  0  0  0  0
 29 20  1  0  0  0  0
 30 15  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  8 36  1  0  0  0  0
 12 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 25 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
    5.6835   -3.0269   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015   -2.0468    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239   -1.6693    1.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007   -1.4677   -0.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232   -0.4446    0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574    0.3601    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745    1.7643    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7248    2.2096    0.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353    2.6845   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    4.0907   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592    5.0457   -0.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728    4.4049    0.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165    2.2399   -0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    3.2783   -1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0791    0.9261   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -0.0091   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -1.3822   -0.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -2.0989   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   -3.3224   -0.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283   -1.5252   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -2.4564    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782   -3.8613    0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970   -2.0357    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037   -0.7768    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7243   -0.3606    0.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195    0.1252   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0684    1.4122   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1663    1.8608   -0.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -0.2309   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132    0.7380   -1.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8341   -2.6656   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7420   -3.0071   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2761   -4.0210   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645    0.0640    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836   -1.0505    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    1.7820    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369    4.6648    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130    3.9249   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737    2.8185   -1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1173    3.9239   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481   -4.5342   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364   -4.2914    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -3.9570    1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7061   -2.7100    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4455   -0.9483    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4069    1.2669   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    2.1685   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8903    2.1461   -0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29 30  1  0
 16  6  1  0
 29 20  1  0
 30 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  5 35  1  0
  8 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
M  END


  Mrv1652306242120053D          

 48 50  0  0  0  0            999 V2000
    5.6835   -3.0269   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015   -2.0468    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239   -1.6693    1.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007   -1.4677   -0.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232   -0.4446    0.6596 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1574    0.3601    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745    1.7643    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7248    2.2096    0.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353    2.6845   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    4.0907   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592    5.0457   -0.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728    4.4049    0.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165    2.2399   -0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    3.2783   -1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0791    0.9261   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -0.0091   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -1.3822   -0.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -2.0989   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   -3.3224   -0.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283   -1.5252   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -2.4564    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782   -3.8613    0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970   -2.0357    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037   -0.7768    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7243   -0.3606    0.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195    0.1252   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0684    1.4122   -0.8758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1663    1.8608   -0.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -0.2309   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132    0.7380   -1.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8341   -2.6656   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7420   -3.0071   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2761   -4.0210   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645    0.0640    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836   -1.0505    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    1.7820    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369    4.6648    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130    3.9249   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737    2.8185   -1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1173    3.9239   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481   -4.5342   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364   -4.2914    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -3.9570    1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7061   -2.7100    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4455   -0.9483    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4069    1.2669   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    2.1685   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8903    2.1461   -0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 29 30  1  0  0  0  0
 16  6  1  0  0  0  0
 29 20  1  0  0  0  0
 30 15  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  8 36  1  0  0  0  0
 12 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 25 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014699

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(C2=C(OC(=O)C3=C(C([H])=C(O[H])C(=C3O2)C([H])([H])O[H])C([H])([H])[H])C(=C1O[H])C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O10/c1-7-4-12(23)10(5-21)17-13(7)20(27)30-18-11(6-28-9(3)22)15(24)14(19(25)26)8(2)16(18)29-17/h4,21,23-24H,5-6H2,1-3H3,(H,25,26)

> <INCHI_KEY>
ADGOFPAXWRMONQ-UHFFFAOYSA-N

> <FORMULA>
C20H18O10

> <MOLECULAR_WEIGHT>
418.354

> <EXACT_MASS>
418.08999678

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
41.23424339509151

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(acetyloxy)methyl]-6,14-dihydroxy-15-(hydroxymethyl)-4,12-dimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.595443514666666

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.646195090265733

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.550782467911412

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1600539763561137

> <JCHEM_POLAR_SURFACE_AREA>
159.81999999999996

> <JCHEM_REFRACTIVITY>
102.12739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(acetyloxy)methyl]-6,14-dihydroxy-15-(hydroxymethyl)-4,12-dimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
    5.6835   -3.0269   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015   -2.0468    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239   -1.6693    1.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007   -1.4677   -0.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232   -0.4446    0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574    0.3601    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745    1.7643    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7248    2.2096    0.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353    2.6845   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    4.0907   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592    5.0457   -0.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728    4.4049    0.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165    2.2399   -0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    3.2783   -1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0791    0.9261   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -0.0091   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -1.3822   -0.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -2.0989   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   -3.3224   -0.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283   -1.5252   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -2.4564    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782   -3.8613    0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970   -2.0357    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037   -0.7768    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7243   -0.3606    0.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195    0.1252   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0684    1.4122   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1663    1.8608   -0.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -0.2309   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132    0.7380   -1.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8341   -2.6656   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7420   -3.0071   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2761   -4.0210   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645    0.0640    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836   -1.0505    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    1.7820    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369    4.6648    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130    3.9249   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737    2.8185   -1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1173    3.9239   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481   -4.5342   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364   -4.2914    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -3.9570    1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7061   -2.7100    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4455   -0.9483    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4069    1.2669   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    2.1685   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8903    2.1461   -0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29 30  1  0
 16  6  1  0
 29 20  1  0
 30 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  5 35  1  0
  8 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       5.684  -3.027  -0.544  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.902  -2.047   0.211  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.324  -1.669   1.342  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.701  -1.468  -0.247  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.223  -0.445   0.660  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.157   0.360   0.105  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.474   1.764   0.073  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.725   2.210   0.425  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.535   2.684  -0.317  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.888   4.091  -0.271  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.159   5.046  -0.602  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.173   4.405   0.207  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.317   2.240  -0.666  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.641   3.278  -1.194  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.079   0.926  -0.667  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.890  -0.009  -0.266  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.709  -1.382  -0.175  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.486  -2.099  -0.198  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.453  -3.322  -0.306  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.828  -1.525  -0.115  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.668  -2.456   0.450  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.278  -3.861   0.796  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.997  -2.036   0.636  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.404  -0.777   0.254  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.724  -0.361   0.451  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.519   0.125  -0.321  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.068   1.412  -0.876  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.166   1.861  -0.114  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.243  -0.231  -0.508  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.413   0.738  -1.081  0.00  0.00           O+0
HETATM   31  H   UNK     0       5.834  -2.666  -1.610  0.00  0.00           H+0
HETATM   32  H   UNK     0       6.742  -3.007  -0.124  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.276  -4.021  -0.620  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.064   0.064   1.106  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.784  -1.050   1.565  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.499   1.782   0.720  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.337   4.665   1.184  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.013   3.925  -0.376  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.474   2.818  -1.750  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.117   3.924  -1.973  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.248  -4.534  -0.072  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.236  -4.291   1.253  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.603  -3.957   1.607  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.706  -2.710   1.084  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.446  -0.948   0.882  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.407   1.267  -1.921  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.285   2.168  -0.846  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.890   2.146  -0.746  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   34   35                                             
CONECT    6    5    7   16                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   36                                                       
CONECT    9    7   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   37                                                       
CONECT   13    9   14   15                                                  
CONECT   14   13   38   39   40                                             
CONECT   15   13   16   30                                                  
CONECT   16   15   17    6                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   29                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   41   42   43                                             
CONECT   23   21   24   44                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   45                                                       
CONECT   26   24   27   29                                                  
CONECT   27   26   28   46   47                                             
CONECT   28   27   48                                                       
CONECT   29   26   30   20                                                  
CONECT   30   29   15                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    5                                                            
CONECT   35    5                                                            
CONECT   36    8                                                            
CONECT   37   12                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   14                                                            
CONECT   41   22                                                            
CONECT   42   22                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   25                                                            
CONECT   46   27                                                            
CONECT   47   27                                                            
CONECT   48   28                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

RDKit          3D

48 50  0  0  0  0  0  0  0  0999 V2000
    5.6835   -3.0269   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015   -2.0468    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239   -1.6693    1.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007   -1.4677   -0.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232   -0.4446    0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574    0.3601    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745    1.7643    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7248    2.2096    0.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353    2.6845   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    4.0907   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592    5.0457   -0.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728    4.4049    0.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165    2.2399   -0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    3.2783   -1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0791    0.9261   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -0.0091   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -1.3822   -0.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -2.0989   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   -3.3224   -0.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283   -1.5252   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -2.4564    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782   -3.8613    0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970   -2.0357    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037   -0.7768    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7243   -0.3606    0.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195    0.1252   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0684    1.4122   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1663    1.8608   -0.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -0.2309   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132    0.7380   -1.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8341   -2.6656   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7420   -3.0071   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2761   -4.0210   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645    0.0640    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836   -1.0505    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    1.7820    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369    4.6648    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130    3.9249   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737    2.8185   -1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1173    3.9239   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481   -4.5342   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364   -4.2914    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -3.9570    1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7061   -2.7100    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4455   -0.9483    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4069    1.2669   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    2.1685   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8903    2.1461   -0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29 30  1  0
 16  6  1  0
 29 20  1  0
 30 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  5 35  1  0
  8 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Conphysodalate	Generator
7-[(Acetyloxy)methyl]-6,14-dihydroxy-15-(hydroxymethyl)-4,12-dimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.0,]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate	Generator

Chemical Formula

C₂₀H₁₈O₁₀

Average Mass

418.3540 Da

Monoisotopic Mass

418.09000 Da

IUPAC Name

7-[(acetyloxy)methyl]-6,14-dihydroxy-15-(hydroxymethyl)-4,12-dimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid

Traditional Name

7-[(acetyloxy)methyl]-6,14-dihydroxy-15-(hydroxymethyl)-4,12-dimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1=C(O)C(C(O)=O)=C(C)C2=C1OC(=O)C1=C(O2)C(CO)=C(O)C=C1C

InChI Identifier

InChI=1S/C20H18O10/c1-7-4-12(23)10(5-21)17-13(7)20(27)30-18-11(6-28-9(3)22)15(24)14(19(25)26)8(2)16(18)29-17/h4,21,23-24H,5-6H2,1-3H3,(H,25,26)

InChI Key

ADGOFPAXWRMONQ-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
Flavoparmelia springtonensis	LOTUS Database	35616633
Hypogymnia	NPAtlas	26342621
Hypogymnia physodes	LOTUS Database	35616633

Chemical Taxonomy

Description

This compound 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

Depsidone
Diaryl ether
Hydroxybenzoic acid
Salicylic acid or derivatives
Tricarboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
1,4-dioxepine
Dioxepine
Benzenoid
Vinylogous acid
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organic oxygen compound
Aromatic alcohol
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.17	ALOGPS
logP	2.6	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	2.55	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	102.13 m³·mol⁻¹	ChemAxon
Polarizability	41.23 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA004991

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435843

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122209035

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Conphysodalic acid (NP0014699)

MOL for NP0014699 (Conphysodalic acid)

3D MOL for NP0014699 (Conphysodalic acid)

3D SDF for NP0014699 (Conphysodalic acid)

3D-SDF for NP0014699 (Conphysodalic acid)

PDB for NP0014699 (Conphysodalic acid)

3D PDB for NP0014699 (Conphysodalic acid)

SMILES for NP0014699 (Conphysodalic acid)

INCHI for NP0014699 (Conphysodalic acid)

Structure for NP0014699 (Conphysodalic acid)

3D Structure for NP0014699 (Conphysodalic acid)