NP-MRD: Showing NP-Card for 4-(2-heptyl-6-hydroxy-4-methoxybenzoyloxy)-2-hydroxy-6-pentylbenzoic acid (NP0230854)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 11:26:37 UTC

Updated at

2022-09-06 11:26:37 UTC

NP-MRD ID

NP0230854

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(2-heptyl-6-hydroxy-4-methoxybenzoyloxy)-2-hydroxy-6-pentylbenzoic acid

Description

4-(2-Heptyl-6-hydroxy-4-methoxybenzoyloxy)-2-hydroxy-6-pentylbenzoic acid 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). 4-(2-heptyl-6-hydroxy-4-methoxybenzoyloxy)-2-hydroxy-6-pentylbenzoic acid is found in Ropalospora viridis. Based on a literature review very few articles have been published on 4-(2-heptyl-6-hydroxy-4-methoxybenzoyloxy)-2-hydroxy-6-pentylbenzoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062213262D          

 34 35  0  0  0  0            999 V2000
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   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  2  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
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 34  2  0  0  0  0
 20 34  1  0  0  0  0
M  END

     RDKit          3D

 70 71  0  0  0  0  0  0  0  0999 V2000
   -4.8877    3.6403    4.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3863    2.6483    3.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360    2.2136    2.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7566    1.2359    1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6712    0.7285    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753    0.0461    1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791   -0.5161    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468   -1.5636   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1571   -2.1783   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032   -3.1554   -1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8332   -3.7930   -1.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6002   -3.4050   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8463   -3.5290   -2.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580   -2.9281   -2.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000   -3.3036   -3.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -1.9316   -1.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137   -1.3822   -2.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546   -1.7884   -3.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936   -0.4001   -1.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    0.1224   -1.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454    1.1814   -2.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845    1.6804   -2.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580    2.7443   -3.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    1.1305   -2.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6717    1.7086   -2.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6806    2.6610   -3.5793 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8938    1.3010   -2.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3675    0.0768   -1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5389   -0.4913   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0809    0.2293    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0666    0.2374    1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439   -1.1156    2.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7002   -0.9505    3.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890   -0.4291   -1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949    3.6711    4.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1562    3.3096    5.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3570    4.6322    3.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2209    3.0693    2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7451    1.7131    3.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198    1.8237    2.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552    3.1167    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816    0.3820    1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186    1.7120    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2292    1.6720   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0806    0.1667   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168   -0.6835    1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470    0.8044    1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807    0.3768   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897   -0.7675    0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940   -1.9302    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0183   -3.5420    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8680   -2.3385   -0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5643   -3.9703   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1985   -4.3123   -3.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214   -4.0199   -4.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    1.5841   -3.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    3.1849   -4.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7230    1.8825   -2.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717   -1.5718   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3348   -0.6867   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5151    1.2146    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9487   -0.3801    0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834    0.6791    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4680    0.8997    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3379   -1.7574    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6649   -1.5585    2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062   -0.8843    4.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -0.0323    2.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204   -1.8060    3.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907   -1.2642   -0.4983 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 27  1  0
 25 26  2  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 28 34  2  0
 16  8  1  0
 34 20  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  9 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 15 55  1  0
 21 56  1  0
 23 57  1  0
 27 58  1  0
 29 59  1  0
 29 60  1  0
 30 61  1  0
 30 62  1  0
 31 63  1  0
 31 64  1  0
 32 65  1  0
 32 66  1  0
 33 67  1  0
 33 68  1  0
 33 69  1  0
 34 70  1  0
M  END


  Mrv1652309062213262D          

 34 35  0  0  0  0            999 V2000
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   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  2  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
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 34  2  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0230854

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC1=CC(OC)=CC(O)=C1C(=O)OC1=CC(O)=C(C(O)=O)C(CCCCC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O7/c1-4-6-8-9-11-13-19-14-20(33-3)16-23(29)25(19)27(32)34-21-15-18(12-10-7-5-2)24(26(30)31)22(28)17-21/h14-17,28-29H,4-13H2,1-3H3,(H,30,31)

> <INCHI_KEY>
GWAVKGWTGGHUSQ-UHFFFAOYSA-N

> <FORMULA>
C27H36O7

> <MOLECULAR_WEIGHT>
472.578

> <EXACT_MASS>
472.246103499

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
53.681916291508976

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-heptyl-6-hydroxy-4-methoxybenzoyloxy)-2-hydroxy-6-pentylbenzoic acid

> <JCHEM_LOGP>
9.299991656333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.689986798565888

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7977910793645857

> <JCHEM_PKA_STRONGEST_BASIC>
-4.058949853919464

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
131.63449999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-heptyl-6-hydroxy-4-methoxybenzoyloxy)-2-hydroxy-6-pentylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    8   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   34                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   24   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   28   20                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

View in JSmol

Synonyms

Value	Source
4-(2-Heptyl-6-hydroxy-4-methoxybenzoyloxy)-2-hydroxy-6-pentylbenzoate	Generator

Chemical Formula

C₂₇H₃₆O₇

Average Mass

472.5780 Da

Monoisotopic Mass

472.24610 Da

IUPAC Name

4-(2-heptyl-6-hydroxy-4-methoxybenzoyloxy)-2-hydroxy-6-pentylbenzoic acid

Traditional Name

4-(2-heptyl-6-hydroxy-4-methoxybenzoyloxy)-2-hydroxy-6-pentylbenzoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC1=CC(OC)=CC(O)=C1C(=O)OC1=CC(O)=C(C(O)=O)C(CCCCC)=C1

InChI Identifier

InChI=1S/C27H36O7/c1-4-6-8-9-11-13-19-14-20(33-3)16-23(29)25(19)27(32)34-21-15-18(12-10-7-5-2)24(26(30)31)22(28)17-21/h14-17,28-29H,4-13H2,1-3H3,(H,30,31)

InChI Key

GWAVKGWTGGHUSQ-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Ropalospora viridis	LOTUS Database	35616633

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
O-hydroxybenzoic acid ester
P-methoxybenzoic acid or derivatives
Benzoate ester
Hydroxybenzoic acid
Methoxyphenol
Salicylic acid
Salicylic acid or derivatives
Phenol ester
Benzoic acid
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Carboxylic acid ester
Ether
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic homomonocyclic compound

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	9.3	ChemAxon
pKa (Strongest Acidic)	2.8	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	131.63 m³·mol⁻¹	ChemAxon
Polarizability	53.68 Å³	ChemAxon
Number of Rings	2	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163187267

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(2-heptyl-6-hydroxy-4-methoxybenzoyloxy)-2-hydroxy-6-pentylbenzoic acid (NP0230854)

MOL for NP0230854 (4-(2-heptyl-6-hydroxy-4-methoxybenzoyloxy)-2-hydroxy-6-pentylbenzoic acid)

3D MOL for NP0230854 (4-(2-heptyl-6-hydroxy-4-methoxybenzoyloxy)-2-hydroxy-6-pentylbenzoic acid)

3D SDF for NP0230854 (4-(2-heptyl-6-hydroxy-4-methoxybenzoyloxy)-2-hydroxy-6-pentylbenzoic acid)

3D-SDF for NP0230854 (4-(2-heptyl-6-hydroxy-4-methoxybenzoyloxy)-2-hydroxy-6-pentylbenzoic acid)

PDB for NP0230854 (4-(2-heptyl-6-hydroxy-4-methoxybenzoyloxy)-2-hydroxy-6-pentylbenzoic acid)

3D PDB for NP0230854 (4-(2-heptyl-6-hydroxy-4-methoxybenzoyloxy)-2-hydroxy-6-pentylbenzoic acid)

SMILES for NP0230854 (4-(2-heptyl-6-hydroxy-4-methoxybenzoyloxy)-2-hydroxy-6-pentylbenzoic acid)

INCHI for NP0230854 (4-(2-heptyl-6-hydroxy-4-methoxybenzoyloxy)-2-hydroxy-6-pentylbenzoic acid)

Structure for NP0230854 (4-(2-heptyl-6-hydroxy-4-methoxybenzoyloxy)-2-hydroxy-6-pentylbenzoic acid)

3D Structure for NP0230854 (4-(2-heptyl-6-hydroxy-4-methoxybenzoyloxy)-2-hydroxy-6-pentylbenzoic acid)