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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:53:31 UTC

Update Date

2021-09-26 23:11:08 UTC

HMDB ID

HMDB0255906

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Octaphlorethol A

Description

Octaphlorethol A belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). Based on a literature review a significant number of articles have been published on Octaphlorethol A. This compound has been identified in human blood as reported by (PMID: 31557052 ). Octaphlorethol a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Octaphlorethol A is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112117532D          

 72 79  0  0  0  0            999 V2000
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    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
   -2.1434    1.2375    0.0000 C   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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    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    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645    6.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 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  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 45 47  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 49 54  1  0  0  0  0
 53 55  1  0  0  0  0
 52 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 57 62  1  0  0  0  0
 62 63  1  0  0  0  0
 60 64  1  0  0  0  0
 58 65  1  0  0  0  0
 51 66  1  0  0  0  0
 43 67  1  0  0  0  0
 35 68  1  0  0  0  0
 26 69  1  0  0  0  0
 18 70  1  0  0  0  0
 10 71  1  0  0  0  0
  2 72  1  0  0  0  0
M  END

HMDB0255906
     RDKit          3D
Octaphlorethol A
106113  0  0  0  0  0  0  0  0999 V2000
  -16.9831    0.1533    0.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2448   -1.0196    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8868   -2.1429    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1633   -3.2808    1.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8365   -4.4142    1.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8038   -3.3152    1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1546   -2.1781    0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8079   -2.2675    0.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9764   -1.2719    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8069   -1.2213   -1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4330   -2.1110   -2.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9689   -0.2292   -1.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3127    0.6898   -0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4850    1.6512   -1.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1341    1.3932   -1.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6155    0.6788   -2.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4180    0.1996   -3.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2312    0.4300   -2.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3905    0.8873   -1.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476    0.6191   -1.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476    1.0722   -0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    2.2343   -1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6381    3.0012   -2.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481    2.6435   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575    1.8914    1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414    2.3427    2.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474    1.8407    2.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    2.2984    2.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689    1.7606    2.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097    2.2053    3.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133    0.7842    1.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6857    0.2630    1.9447 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7265    0.7391    1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490    0.1874   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9730    0.6561   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1415    0.0643   -2.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8381    1.6760   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8689    2.1388   -1.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1223    1.5465   -1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0710    2.0305   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3107    1.4369   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2199    1.9778    0.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6620    0.3398   -1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9186   -0.2060   -0.9648 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2610   -1.4083   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2389   -1.6036    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8667   -0.6082    1.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6058   -2.8556    1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9831   -3.8830    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3445   -5.1238    1.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0080   -3.6920   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6497   -2.4637   -1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6910   -2.3027   -2.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7139   -0.1414   -1.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9713   -1.2342   -2.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744    0.4746   -1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5809    2.1987    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3623    3.2272    1.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5581    1.7523    1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4728    0.3157    1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155   -0.6490    0.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    0.8700    1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544    0.7217    1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443    0.3197    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6393   -0.8603    0.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9501    1.5977   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3048    1.8655   -0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8229    2.5849    0.4623 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4985    0.6203    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3377   -0.3712    0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5080   -0.4206    2.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8841   -1.0478    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5026    0.9650    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9683   -2.1568    1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3505   -5.2786    2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2550   -4.2093    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0306   -2.8106   -1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8633   -0.1948   -2.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0488   -0.3156   -4.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8704   -0.1376   -3.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124    3.8489   -2.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107    3.5623   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5649    3.0590    3.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112117532D          

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M  END
> <DATABASE_ID>
HMDB0255906

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(O)=C(OC2=C(O)C=C(OC3=C(O)C=C(OC4=C(O)C=C(OC5=CC(O)=C(OC6=CC(O)=C(OC7=CC(O)=C(OC8=CC(O)=CC(O)=C8)C(O)=C7)C(O)=C6)C(O)=C5)C=C4O)C=C3O)C=C2O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C48H34O24/c49-18-1-19(50)3-21(2-18)67-42-34(58)10-24(11-35(42)59)70-45-36(60)12-25(13-37(45)61)68-43-30(54)6-22(7-31(43)55)66-23-8-32(56)44(33(57)9-23)69-26-14-38(62)46(39(63)15-26)71-27-16-40(64)48(41(65)17-27)72-47-28(52)4-20(51)5-29(47)53/h1-17,49-65H

> <INCHI_KEY>
NUCFZJLNYKZSRF-UHFFFAOYSA-N

> <FORMULA>
C48H34O24

> <MOLECULAR_WEIGHT>
994.776

> <EXACT_MASS>
994.144001975

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
91.42795448946147

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{4-[4-(4-{4-[4-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-3,5-dihydroxyphenoxy}-3,5-dihydroxyphenoxy)-2,6-dihydroxyphenoxy]-2,6-dihydroxyphenoxy}-2,6-dihydroxyphenoxy)benzene-1,3,5-triol

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
7.314645628666666

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
6.1030181110901305

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.676416684003946

> <JCHEM_PKA_STRONGEST_BASIC>
-6.100774880146333

> <JCHEM_POLAR_SURFACE_AREA>
408.5200000000001

> <JCHEM_REFRACTIVITY>
243.41890000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{4-[4-(4-{4-[4-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-3,5-dihydroxyphenoxy}-3,5-dihydroxyphenoxy)-2,6-dihydroxyphenoxy]-2,6-dihydroxyphenoxy}-2,6-dihydroxyphenoxy)benzene-1,3,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255906
     RDKit          3D
Octaphlorethol A
106113  0  0  0  0  0  0  0  0999 V2000
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   -3.6393   -0.8603    0.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8229    2.5849    0.4623 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3377   -0.3712    0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5080   -0.4206    2.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8841   -1.0478    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5026    0.9650    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9683   -2.1568    1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3505   -5.2786    2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2550   -4.2093    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0306   -2.8106   -1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8633   -0.1948   -2.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0488   -0.3156   -4.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8704   -0.1376   -3.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124    3.8489   -2.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107    3.5623   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5649    3.0590    3.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134    2.9262    4.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995   -0.6326   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5400   -0.6763   -2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8305    2.8918    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0014    2.7600    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8614   -0.7802    2.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5937   -3.0225    2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6225   -5.8835    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3103   -4.5257   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9686   -3.0625   -3.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2356   -1.5385   -3.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7483    0.0814   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843    3.6133    2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    2.1963    2.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876   -0.9411   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402    0.5273    0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    0.1299    2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4893   -1.3920    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3208    1.9780    0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1937    2.9165    1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0255    1.3125    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1061   -1.1236    2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4079   -0.1441    0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335   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      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -6.668   8.470   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       3.294  12.187   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -4.001  13.090   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   72                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   71                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   12   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   70                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24   20   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27   69                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30                                                            
CONECT   32   28   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   68                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   33                                                       
CONECT   39   37                                                            
CONECT   40   36   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   67                                                  
CONECT   44   43   45   48                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45   41                                                       
CONECT   47   45                                                            
CONECT   48   44   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   66                                                  
CONECT   52   51   53   56                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53   49                                                       
CONECT   55   53                                                            
CONECT   56   52   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59   65                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   64                                                  
CONECT   61   60   62                                                       
CONECT   62   61   57   63                                                  
CONECT   63   62                                                            
CONECT   64   60                                                            
CONECT   65   58                                                            
CONECT   66   51                                                            
CONECT   67   43                                                            
CONECT   68   35                                                            
CONECT   69   26                                                            
CONECT   70   18                                                            
CONECT   71   10                                                            
CONECT   72    2                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  158    0
END

COMPND    HMDB0255906
HETATM    1  O1  UNL     1     -16.983   0.153   0.587  1.00  0.00           O  
HETATM    2  C1  UNL     1     -16.245  -1.020   0.828  1.00  0.00           C  
HETATM    3  C2  UNL     1     -16.887  -2.143   1.290  1.00  0.00           C  
HETATM    4  C3  UNL     1     -16.163  -3.281   1.522  1.00  0.00           C  
HETATM    5  O2  UNL     1     -16.837  -4.414   1.992  1.00  0.00           O  
HETATM    6  C4  UNL     1     -14.804  -3.315   1.300  1.00  0.00           C  
HETATM    7  C5  UNL     1     -14.155  -2.178   0.833  1.00  0.00           C  
HETATM    8  O3  UNL     1     -12.808  -2.268   0.631  1.00  0.00           O  
HETATM    9  C6  UNL     1     -11.976  -1.272   0.157  1.00  0.00           C  
HETATM   10  C7  UNL     1     -11.807  -1.221  -1.218  1.00  0.00           C  
HETATM   11  O4  UNL     1     -12.433  -2.111  -2.087  1.00  0.00           O  
HETATM   12  C8  UNL     1     -10.969  -0.229  -1.737  1.00  0.00           C  
HETATM   13  C9  UNL     1     -10.313   0.690  -0.929  1.00  0.00           C  
HETATM   14  O5  UNL     1      -9.485   1.651  -1.515  1.00  0.00           O  
HETATM   15  C10 UNL     1      -8.134   1.393  -1.591  1.00  0.00           C  
HETATM   16  C11 UNL     1      -7.616   0.679  -2.644  1.00  0.00           C  
HETATM   17  O6  UNL     1      -8.418   0.200  -3.664  1.00  0.00           O  
HETATM   18  C12 UNL     1      -6.231   0.430  -2.686  1.00  0.00           C  
HETATM   19  C13 UNL     1      -5.391   0.887  -1.699  1.00  0.00           C  
HETATM   20  O7  UNL     1      -4.048   0.619  -1.777  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.148   1.072  -0.846  1.00  0.00           C  
HETATM   22  C15 UNL     1      -2.447   2.234  -1.018  1.00  0.00           C  
HETATM   23  O8  UNL     1      -2.638   3.001  -2.166  1.00  0.00           O  
HETATM   24  C16 UNL     1      -1.548   2.643  -0.042  1.00  0.00           C  
HETATM   25  C17 UNL     1      -1.357   1.891   1.092  1.00  0.00           C  
HETATM   26  O9  UNL     1      -0.441   2.343   2.041  1.00  0.00           O  
HETATM   27  C18 UNL     1       0.847   1.841   2.035  1.00  0.00           C  
HETATM   28  C19 UNL     1       1.778   2.298   2.927  1.00  0.00           C  
HETATM   29  C20 UNL     1       3.069   1.761   2.889  1.00  0.00           C  
HETATM   30  O10 UNL     1       4.010   2.205   3.774  1.00  0.00           O  
HETATM   31  C21 UNL     1       3.413   0.784   1.972  1.00  0.00           C  
HETATM   32  O11 UNL     1       4.686   0.263   1.945  1.00  0.00           O  
HETATM   33  C22 UNL     1       5.727   0.739   1.161  1.00  0.00           C  
HETATM   34  C23 UNL     1       5.949   0.187  -0.090  1.00  0.00           C  
HETATM   35  C24 UNL     1       6.973   0.656  -0.861  1.00  0.00           C  
HETATM   36  O12 UNL     1       7.142   0.064  -2.103  1.00  0.00           O  
HETATM   37  C25 UNL     1       7.838   1.676  -0.475  1.00  0.00           C  
HETATM   38  O13 UNL     1       8.869   2.139  -1.265  1.00  0.00           O  
HETATM   39  C26 UNL     1      10.122   1.547  -1.202  1.00  0.00           C  
HETATM   40  C27 UNL     1      11.071   2.031  -0.324  1.00  0.00           C  
HETATM   41  C28 UNL     1      12.311   1.437  -0.269  1.00  0.00           C  
HETATM   42  O14 UNL     1      13.220   1.978   0.630  1.00  0.00           O  
HETATM   43  C29 UNL     1      12.662   0.340  -1.078  1.00  0.00           C  
HETATM   44  O15 UNL     1      13.919  -0.206  -0.965  1.00  0.00           O  
HETATM   45  C30 UNL     1      14.261  -1.408  -0.407  1.00  0.00           C  
HETATM   46  C31 UNL     1      14.239  -1.604   0.955  1.00  0.00           C  
HETATM   47  O16 UNL     1      13.867  -0.608   1.866  1.00  0.00           O  
HETATM   48  C32 UNL     1      14.606  -2.856   1.443  1.00  0.00           C  
HETATM   49  C33 UNL     1      14.983  -3.883   0.609  1.00  0.00           C  
HETATM   50  O17 UNL     1      15.345  -5.124   1.118  1.00  0.00           O  
HETATM   51  C34 UNL     1      15.008  -3.692  -0.765  1.00  0.00           C  
HETATM   52  C35 UNL     1      14.650  -2.464  -1.258  1.00  0.00           C  
HETATM   53  O18 UNL     1      14.691  -2.303  -2.627  1.00  0.00           O  
HETATM   54  C36 UNL     1      11.714  -0.141  -1.953  1.00  0.00           C  
HETATM   55  O19 UNL     1      11.971  -1.234  -2.803  1.00  0.00           O  
HETATM   56  C37 UNL     1      10.474   0.475  -1.990  1.00  0.00           C  
HETATM   57  C38 UNL     1       7.581   2.199   0.779  1.00  0.00           C  
HETATM   58  O20 UNL     1       8.362   3.227   1.300  1.00  0.00           O  
HETATM   59  C39 UNL     1       6.558   1.752   1.585  1.00  0.00           C  
HETATM   60  C40 UNL     1       2.473   0.316   1.064  1.00  0.00           C  
HETATM   61  O21 UNL     1       2.715  -0.649   0.119  1.00  0.00           O  
HETATM   62  C41 UNL     1       1.188   0.870   1.123  1.00  0.00           C  
HETATM   63  C42 UNL     1      -2.054   0.722   1.278  1.00  0.00           C  
HETATM   64  C43 UNL     1      -2.944   0.320   0.308  1.00  0.00           C  
HETATM   65  O22 UNL     1      -3.639  -0.860   0.508  1.00  0.00           O  
HETATM   66  C44 UNL     1      -5.950   1.598  -0.669  1.00  0.00           C  
HETATM   67  C45 UNL     1      -7.305   1.866  -0.587  1.00  0.00           C  
HETATM   68  O23 UNL     1      -7.823   2.585   0.462  1.00  0.00           O  
HETATM   69  C46 UNL     1     -10.499   0.620   0.434  1.00  0.00           C  
HETATM   70  C47 UNL     1     -11.338  -0.371   0.966  1.00  0.00           C  
HETATM   71  O24 UNL     1     -11.508  -0.421   2.342  1.00  0.00           O  
HETATM   72  C48 UNL     1     -14.884  -1.048   0.604  1.00  0.00           C  
HETATM   73  H1  UNL     1     -16.503   0.965   0.251  1.00  0.00           H  
HETATM   74  H2  UNL     1     -17.968  -2.157   1.479  1.00  0.00           H  
HETATM   75  H3  UNL     1     -16.350  -5.279   2.179  1.00  0.00           H  
HETATM   76  H4  UNL     1     -14.255  -4.209   1.486  1.00  0.00           H  
HETATM   77  H5  UNL     1     -13.031  -2.811  -1.657  1.00  0.00           H  
HETATM   78  H6  UNL     1     -10.863  -0.195  -2.803  1.00  0.00           H  
HETATM   79  H7  UNL     1      -8.049  -0.316  -4.427  1.00  0.00           H  
HETATM   80  H8  UNL     1      -5.870  -0.138  -3.536  1.00  0.00           H  
HETATM   81  H9  UNL     1      -2.112   3.849  -2.266  1.00  0.00           H  
HETATM   82  H10 UNL     1      -1.011   3.562  -0.203  1.00  0.00           H  
HETATM   83  H11 UNL     1       1.565   3.059   3.664  1.00  0.00           H  
HETATM   84  H12 UNL     1       3.813   2.926   4.475  1.00  0.00           H  
HETATM   85  H13 UNL     1       5.300  -0.633  -0.443  1.00  0.00           H  
HETATM   86  H14 UNL     1       6.540  -0.676  -2.423  1.00  0.00           H  
HETATM   87  H15 UNL     1      10.830   2.892   0.319  1.00  0.00           H  
HETATM   88  H16 UNL     1      13.001   2.760   1.222  1.00  0.00           H  
HETATM   89  H17 UNL     1      13.861  -0.780   2.859  1.00  0.00           H  
HETATM   90  H18 UNL     1      14.594  -3.022   2.511  1.00  0.00           H  
HETATM   91  H19 UNL     1      15.622  -5.884   0.519  1.00  0.00           H  
HETATM   92  H20 UNL     1      15.310  -4.526  -1.384  1.00  0.00           H  
HETATM   93  H21 UNL     1      14.969  -3.063  -3.222  1.00  0.00           H  
HETATM   94  H22 UNL     1      11.236  -1.539  -3.419  1.00  0.00           H  
HETATM   95  H23 UNL     1       9.748   0.081  -2.694  1.00  0.00           H  
HETATM   96  H24 UNL     1       8.184   3.613   2.208  1.00  0.00           H  
HETATM   97  H25 UNL     1       6.396   2.196   2.582  1.00  0.00           H  
HETATM   98  H26 UNL     1       1.988  -0.941  -0.508  1.00  0.00           H  
HETATM   99  H27 UNL     1       0.440   0.527   0.432  1.00  0.00           H  
HETATM  100  H28 UNL     1      -1.907   0.130   2.165  1.00  0.00           H  
HETATM  101  H29 UNL     1      -3.489  -1.392   1.333  1.00  0.00           H  
HETATM  102  H30 UNL     1      -5.321   1.978   0.130  1.00  0.00           H  
HETATM  103  H31 UNL     1      -7.194   2.916   1.181  1.00  0.00           H  
HETATM  104  H32 UNL     1     -10.026   1.313   1.122  1.00  0.00           H  
HETATM  105  H33 UNL     1     -12.106  -1.124   2.752  1.00  0.00           H  
HETATM  106  H34 UNL     1     -14.408  -0.144   0.239  1.00  0.00           H  
CONECT    1    2   73
CONECT    2    3    3   72
CONECT    3    4   74
CONECT    4    5    6    6
CONECT    5   75
CONECT    6    7   76
CONECT    7    8   72   72
CONECT    8    9
CONECT    9   10   10   70
CONECT   10   11   12
CONECT   11   77
CONECT   12   13   13   78
CONECT   13   14   69
CONECT   14   15
CONECT   15   16   16   67
CONECT   16   17   18
CONECT   17   79
CONECT   18   19   19   80
CONECT   19   20   66
CONECT   20   21
CONECT   21   22   22   64
CONECT   22   23   24
CONECT   23   81
CONECT   24   25   25   82
CONECT   25   26   63
CONECT   26   27
CONECT   27   28   28   62
CONECT   28   29   83
CONECT   29   30   31   31
CONECT   30   84
CONECT   31   32   60
CONECT   32   33
CONECT   33   34   34   59
CONECT   34   35   85
CONECT   35   36   37   37
CONECT   36   86
CONECT   37   38   57
CONECT   38   39
CONECT   39   40   40   56
CONECT   40   41   87
CONECT   41   42   43   43
CONECT   42   88
CONECT   43   44   54
CONECT   44   45
CONECT   45   46   46   52
CONECT   46   47   48
CONECT   47   89
CONECT   48   49   49   90
CONECT   49   50   51
CONECT   50   91
CONECT   51   52   52   92
CONECT   52   53
CONECT   53   93
CONECT   54   55   56   56
CONECT   55   94
CONECT   56   95
CONECT   57   58   59   59
CONECT   58   96
CONECT   59   97
CONECT   60   61   62   62
CONECT   61   98
CONECT   62   99
CONECT   63   64   64  100
CONECT   64   65
CONECT   65  101
CONECT   66   67   67  102
CONECT   67   68
CONECT   68  103
CONECT   69   70   70  104
CONECT   70   71
CONECT   71  105
CONECT   72  106
END

HMDB0255906
     RDKit          3D
Octaphlorethol A
106113  0  0  0  0  0  0  0  0999 V2000
  -16.9831    0.1533    0.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2448   -1.0196    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8868   -2.1429    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1633   -3.2808    1.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8365   -4.4142    1.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8038   -3.3152    1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1546   -2.1781    0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8079   -2.2675    0.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9764   -1.2719    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8069   -1.2213   -1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4330   -2.1110   -2.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9689   -0.2292   -1.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3127    0.6898   -0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4850    1.6512   -1.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1341    1.3932   -1.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6155    0.6788   -2.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4180    0.1996   -3.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2312    0.4300   -2.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3905    0.8873   -1.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476    0.6191   -1.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476    1.0722   -0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    2.2343   -1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6381    3.0012   -2.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481    2.6435   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575    1.8914    1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414    2.3427    2.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474    1.8407    2.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    2.2984    2.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689    1.7606    2.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097    2.2053    3.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133    0.7842    1.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6857    0.2630    1.9447 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7265    0.7391    1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490    0.1874   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9730    0.6561   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1415    0.0643   -2.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8381    1.6760   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8689    2.1388   -1.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1223    1.5465   -1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0710    2.0305   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3107    1.4369   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2199    1.9778    0.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6620    0.3398   -1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9186   -0.2060   -0.9648 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2610   -1.4083   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2389   -1.6036    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8667   -0.6082    1.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6058   -2.8556    1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9831   -3.8830    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3445   -5.1238    1.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0080   -3.6920   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6497   -2.4637   -1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6910   -2.3027   -2.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7139   -0.1414   -1.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9713   -1.2342   -2.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744    0.4746   -1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5809    2.1987    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3623    3.2272    1.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5581    1.7523    1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4728    0.3157    1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₈H₃₄O₂₄

Average Molecular Weight

994.776

Monoisotopic Molecular Weight

994.144001975

IUPAC Name

2-(4-{4-[4-(4-{4-[4-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-3,5-dihydroxyphenoxy}-3,5-dihydroxyphenoxy)-2,6-dihydroxyphenoxy]-2,6-dihydroxyphenoxy}-2,6-dihydroxyphenoxy)benzene-1,3,5-triol

Traditional Name

2-(4-{4-[4-(4-{4-[4-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-3,5-dihydroxyphenoxy}-3,5-dihydroxyphenoxy)-2,6-dihydroxyphenoxy]-2,6-dihydroxyphenoxy}-2,6-dihydroxyphenoxy)benzene-1,3,5-triol

CAS Registry Number

Not Available

SMILES

OC1=CC(O)=C(OC2=C(O)C=C(OC3=C(O)C=C(OC4=C(O)C=C(OC5=CC(O)=C(OC6=CC(O)=C(OC7=CC(O)=C(OC8=CC(O)=CC(O)=C8)C(O)=C7)C(O)=C6)C(O)=C5)C=C4O)C=C3O)C=C2O)C(O)=C1

InChI Identifier

InChI=1S/C48H34O24/c49-18-1-19(50)3-21(2-18)67-42-34(58)10-24(11-35(42)59)70-45-36(60)12-25(13-37(45)61)68-43-30(54)6-22(7-31(43)55)66-23-8-32(56)44(33(57)9-23)69-26-14-38(62)46(39(63)15-26)71-27-16-40(64)48(41(65)17-27)72-47-28(52)4-20(51)5-29(47)53/h1-17,49-65H

InChI Key

NUCFZJLNYKZSRF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Tannin
Diphenylether
Diaryl ether
Benzenetriol
Phloroglucinol derivative
Phenoxy compound
Resorcinol
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Polyol
Ether
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.09	ALOGPS
logP	7.31	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	5.68	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-6	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	408.52 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	243.42 m³·mol⁻¹	ChemAxon
Polarizability	91.43 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29214363

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71655821

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Octaphlorethol A (HMDB0255906)

MOL for HMDB0255906 (Octaphlorethol A)

3D MOL for HMDB0255906 (Octaphlorethol A)

3D SDF for HMDB0255906 (Octaphlorethol A)

3D-SDF for HMDB0255906 (Octaphlorethol A)

PDB for HMDB0255906 (Octaphlorethol A)

3D PDB for HMDB0255906 (Octaphlorethol A)

SMILES for HMDB0255906 (Octaphlorethol A)

INCHI for HMDB0255906 (Octaphlorethol A)

Structure for HMDB0255906 (Octaphlorethol A)

3D Structure for HMDB0255906 (Octaphlorethol A)

Predicted Kovats Retention Indices