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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:31:36 UTC

Update Date

2022-03-07 02:56:25 UTC

HMDB ID

HMDB0039972

Secondary Accession Numbers

HMDB39972

Metabolite Identification

Common Name

4'-Hydroxyanigorootin

Description

4'-Hydroxyanigorootin belongs to the class of organic compounds known as isoflavans. These are polycyclic compounds with a structure based on the 3-phenyl-3,4-dihydro-2H-1-benzopyran skeleton. 4'-Hydroxyanigorootin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 4'-hydroxyanigorootin has been detected, but not quantified in, fruits. This could make 4'-hydroxyanigorootin a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 02241211022D          

 45 54  0  0  0  0            999 V2000
   -2.1362   -1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -2.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -2.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -2.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349   -1.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117    1.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047    1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    1.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    2.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117    2.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513    1.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513    2.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527   -1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5664    0.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856   -1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5664   -1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362    0.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -0.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    0.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638   -0.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898    1.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049    0.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 29  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
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 13 35  2  0  0  0  0
 14 15  1  0  0  0  0
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 15 20  1  0  0  0  0
 15 37  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 20 21  1  0  0  0  0
 20 38  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 39  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  2  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 45  1  0  0  0  0
 33 34  2  0  0  0  0
 39 40  2  0  0  0  0
 39 44  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
M  END

HMDB0039972
     RDKit          3D
4'-Hydroxyanigorootin
 67 76  0  0  0  0  0  0  0  0999 V2000
   -3.9884    1.0087    1.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012    0.5786    1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309   -0.6369    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3215   -1.0065   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4682   -0.1239   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6343   -0.6521    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7672    0.1376    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6792    1.4446    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8397    2.2161    0.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5105    1.9749   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3886    1.1922   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -2.1809   -1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760   -2.9464   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842   -2.5831   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955   -3.4240   -0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894   -3.0561   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942   -1.8866    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7889   -1.0533    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823   -1.4241    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167    0.1777    1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642    0.7280    1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381    1.0642   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    1.4956   -0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214    1.8136   -2.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    1.6802   -2.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    1.2507   -2.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508    1.1535   -2.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655    0.7495   -2.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5775    0.4252   -0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7863    0.0542    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914    0.8983    0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5295    0.5803    1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1088   -0.6579    1.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5233   -1.5258    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3878   -1.1869   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273    0.5350   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945    0.9376   -0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    0.1813    1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0885    0.2763    2.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -0.3107    1.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183   -0.4625    3.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074   -1.5399    1.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3758    1.6232   -0.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386    1.2307    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126    2.3183    1.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6993   -1.6920    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6916   -0.2841    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8739    3.1944   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5220    3.0266   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664    1.6447   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3705   -2.4056   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451   -3.8802   -1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0922   -4.3378   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562   -3.7099   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7543   -0.0126    2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214    1.6751    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    2.1490   -2.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450    1.9151   -3.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    1.4096   -3.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6242    0.6670   -2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9957    1.9065    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9809    1.2750    2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9999   -0.9164    2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9810   -2.4953    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9101   -1.8461   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274   -1.3786    3.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912    3.0271    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
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 19  3  2  0
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 11  5  1  0
 19 14  1  0
 40 21  1  0
 42 17  1  0
 37 22  1  0
 37 26  1  0
 35 30  1  0
  6 46  1  0
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  9 48  1  0
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 20 55  1  0
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 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
 41 66  1  0
 45 67  1  0
M  END


  Mrv0541 02241211022D          

 45 54  0  0  0  0            999 V2000
   -2.1362   -1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -2.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -2.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -2.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349   -1.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117    1.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047    1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    1.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    2.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117    2.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513    1.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513    2.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527   -1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5664    0.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856   -1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5664   -1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362    0.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -0.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    0.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638   -0.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898    1.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049    0.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 29  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 36  1  0  0  0  0
 13 35  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 20 21  1  0  0  0  0
 20 38  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 39  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  2  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 45  1  0  0  0  0
 33 34  2  0  0  0  0
 39 40  2  0  0  0  0
 39 44  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
M  END
> <DATABASE_ID>
HMDB0039972

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=C1)C1=C2C(=O)C3(O)OC4=CC=C5C=CC(C6=CC=CC=C6)=C6C(=O)C7(O)OC8=C(C3C7C4=C56)C2=C(C=C8)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H22O7/c39-22-12-6-19(7-13-22)24-15-9-21-11-17-26-32-28(21)30(24)36(41)38(43)34(32)33-31-25(45-38)16-10-20-8-14-23(18-4-2-1-3-5-18)29(27(20)31)35(40)37(33,42)44-26/h1-17,33-34,39,42-43H

> <INCHI_KEY>
XZCJFUARCWOJON-UHFFFAOYSA-N

> <FORMULA>
C38H22O7

> <MOLECULAR_WEIGHT>
590.5771

> <EXACT_MASS>
590.136553058

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
62.29518592990739

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,14-dihydroxy-22-(4-hydroxyphenyl)-9-phenyl-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3,5,7,9,11,16(25),17,19(24),20,22-decaene-27,28-dione

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
6.696021993

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.579010718390752

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.051302269555677

> <JCHEM_PKA_STRONGEST_BASIC>
-4.749074328151215

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
165.1275

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,14-dihydroxy-22-(4-hydroxyphenyl)-9-phenyl-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3,5,7,9,11,16(25),17,19(24),20,22-decaene-27,28-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039972
     RDKit          3D
4'-Hydroxyanigorootin
 67 76  0  0  0  0  0  0  0  0999 V2000
   -3.9884    1.0087    1.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012    0.5786    1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309   -0.6369    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3215   -1.0065   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4682   -0.1239   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6343   -0.6521    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7672    0.1376    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6792    1.4446    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8397    2.2161    0.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5105    1.9749   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3886    1.1922   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -2.1809   -1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760   -2.9464   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842   -2.5831   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955   -3.4240   -0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894   -3.0561   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942   -1.8866    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7889   -1.0533    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823   -1.4241    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167    0.1777    1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642    0.7280    1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381    1.0642   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    1.4956   -0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214    1.8136   -2.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    1.6802   -2.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    1.2507   -2.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508    1.1535   -2.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655    0.7495   -2.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5775    0.4252   -0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7863    0.0542    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914    0.8983    0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5295    0.5803    1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1088   -0.6579    1.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5233   -1.5258    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3878   -1.1869   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273    0.5350   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945    0.9376   -0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    0.1813    1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0885    0.2763    2.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -0.3107    1.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183   -0.4625    3.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074   -1.5399    1.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3758    1.6232   -0.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386    1.2307    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126    2.3183    1.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6993   -1.6920    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6916   -0.2841    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8739    3.1944   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5220    3.0266   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664    1.6447   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3705   -2.4056   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451   -3.8802   -1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0922   -4.3378   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562   -3.7099   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7543   -0.0126    2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214    1.6751    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    2.1490   -2.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450    1.9151   -3.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    1.4096   -3.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6242    0.6670   -2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9957    1.9065    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9809    1.2750    2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9999   -0.9164    2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9810   -2.4953    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9101   -1.8461   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274   -1.3786    3.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912    3.0271    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 29 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 23 43  1  0
 43 44  1  0
 44 45  1  0
 44  2  1  0
 19  3  2  0
 44 20  1  0
 11  5  1  0
 19 14  1  0
 40 21  1  0
 42 17  1  0
 37 22  1  0
 37 26  1  0
 35 30  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 15 53  1  0
 16 54  1  0
 20 55  1  0
 21 56  1  0
 24 57  1  0
 25 58  1  0
 27 59  1  0
 28 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
 41 66  1  0
 45 67  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.988  -2.676   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.988  -4.222   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.650  -4.995   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.315  -4.222   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.315  -2.676   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.650  -1.905   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.022  -4.995   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.357  -4.222   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.357  -2.676   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.022  -1.905   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.022  -0.367   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.315   0.401   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.650  -0.367   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.678  -1.905   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.678  -0.367   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.357   0.401   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.357   1.934   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.022   2.699   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.315   1.934   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.006   0.401   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.006   1.934   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.678   2.699   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.678   4.232   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.357   4.995   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.022   4.232   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.322   2.699   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.322   4.232   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.006   4.995   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.325  -1.905   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.325  -0.367   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.657   0.419   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.000  -0.367   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.000  -1.905   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.657  -2.676   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.988   0.419   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.315  -1.145   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.678   1.179   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.346  -0.367   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.662   1.934   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.662   0.385   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.008  -0.385   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.342   0.385   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.342   1.934   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.008   2.699   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.342   0.401   0.000  0.00  0.00           O+0
CONECT    1    2    6   29                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5   13                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    5    9   11                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   19   36                                             
CONECT   13    6   12   35                                                  
CONECT   14    9   15                                                       
CONECT   15   14   16   20   37                                             
CONECT   16   11   15   17                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   25                                                  
CONECT   19   12   18                                                       
CONECT   20   15   21   38                                                  
CONECT   21   20   22   26                                                  
CONECT   22   17   21   23                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   18   24                                                       
CONECT   26   21   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   23   27                                                       
CONECT   29    1   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   45                                                  
CONECT   33   32   34                                                       
CONECT   34   29   33                                                       
CONECT   35   13                                                            
CONECT   36   12                                                            
CONECT   37   15                                                            
CONECT   38   20                                                            
CONECT   39   26   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   39   43                                                       
CONECT   45   32                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  108    0
END

COMPND    HMDB0039972
HETATM    1  O1  UNL     1      -3.988   1.009   1.644  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.001   0.579   1.038  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.131  -0.637   0.238  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.322  -1.006  -0.351  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.468  -0.124  -0.209  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.634  -0.652   0.281  1.00  0.00           C  
HETATM    7  C6  UNL     1      -7.767   0.138   0.405  1.00  0.00           C  
HETATM    8  C7  UNL     1      -7.679   1.445   0.025  1.00  0.00           C  
HETATM    9  O2  UNL     1      -8.840   2.216   0.161  1.00  0.00           O  
HETATM   10  C8  UNL     1      -6.511   1.975  -0.467  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.389   1.192  -0.589  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.410  -2.181  -1.096  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.276  -2.946  -1.220  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.084  -2.583  -0.635  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.996  -3.424  -0.808  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.189  -3.056  -0.212  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.294  -1.887   0.536  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.789  -1.053   0.706  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.982  -1.424   0.105  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.617   0.178   1.510  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.764   0.728   1.282  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.938   1.064  -0.141  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.140   1.496  -0.876  1.00  0.00           C  
HETATM   24  C22 UNL     1      -0.021   1.814  -2.233  1.00  0.00           C  
HETATM   25  C23 UNL     1       1.212   1.680  -2.800  1.00  0.00           C  
HETATM   26  C24 UNL     1       2.315   1.251  -2.085  1.00  0.00           C  
HETATM   27  C25 UNL     1       3.551   1.154  -2.706  1.00  0.00           C  
HETATM   28  C26 UNL     1       4.665   0.749  -2.004  1.00  0.00           C  
HETATM   29  C27 UNL     1       4.577   0.425  -0.640  1.00  0.00           C  
HETATM   30  C28 UNL     1       5.786   0.054   0.084  1.00  0.00           C  
HETATM   31  C29 UNL     1       6.391   0.898   0.987  1.00  0.00           C  
HETATM   32  C30 UNL     1       7.530   0.580   1.704  1.00  0.00           C  
HETATM   33  C31 UNL     1       8.109  -0.658   1.514  1.00  0.00           C  
HETATM   34  C32 UNL     1       7.523  -1.526   0.613  1.00  0.00           C  
HETATM   35  C33 UNL     1       6.388  -1.187  -0.091  1.00  0.00           C  
HETATM   36  C34 UNL     1       3.327   0.535  -0.069  1.00  0.00           C  
HETATM   37  C35 UNL     1       2.194   0.938  -0.749  1.00  0.00           C  
HETATM   38  C36 UNL     1       3.157   0.181   1.319  1.00  0.00           C  
HETATM   39  O3  UNL     1       4.088   0.276   2.149  1.00  0.00           O  
HETATM   40  C37 UNL     1       1.799  -0.311   1.718  1.00  0.00           C  
HETATM   41  O4  UNL     1       1.718  -0.462   3.105  1.00  0.00           O  
HETATM   42  O5  UNL     1       1.507  -1.540   1.129  1.00  0.00           O  
HETATM   43  O6  UNL     1      -1.376   1.623  -0.259  1.00  0.00           O  
HETATM   44  C38 UNL     1      -1.639   1.231   1.064  1.00  0.00           C  
HETATM   45  O7  UNL     1      -1.613   2.318   1.896  1.00  0.00           O  
HETATM   46  H1  UNL     1      -6.699  -1.692   0.582  1.00  0.00           H  
HETATM   47  H2  UNL     1      -8.692  -0.284   0.794  1.00  0.00           H  
HETATM   48  H3  UNL     1      -8.874   3.194  -0.093  1.00  0.00           H  
HETATM   49  H4  UNL     1      -6.522   3.027  -0.748  1.00  0.00           H  
HETATM   50  H5  UNL     1      -4.466   1.645  -0.986  1.00  0.00           H  
HETATM   51  H6  UNL     1      -5.371  -2.406  -1.526  1.00  0.00           H  
HETATM   52  H7  UNL     1      -3.345  -3.880  -1.812  1.00  0.00           H  
HETATM   53  H8  UNL     1      -1.092  -4.338  -1.397  1.00  0.00           H  
HETATM   54  H9  UNL     1       1.056  -3.710  -0.340  1.00  0.00           H  
HETATM   55  H10 UNL     1      -0.754  -0.013   2.600  1.00  0.00           H  
HETATM   56  H11 UNL     1       0.921   1.675   1.870  1.00  0.00           H  
HETATM   57  H12 UNL     1      -0.899   2.149  -2.775  1.00  0.00           H  
HETATM   58  H13 UNL     1       1.345   1.915  -3.845  1.00  0.00           H  
HETATM   59  H14 UNL     1       3.610   1.410  -3.775  1.00  0.00           H  
HETATM   60  H15 UNL     1       5.624   0.667  -2.458  1.00  0.00           H  
HETATM   61  H16 UNL     1       5.996   1.906   1.184  1.00  0.00           H  
HETATM   62  H17 UNL     1       7.981   1.275   2.412  1.00  0.00           H  
HETATM   63  H18 UNL     1       9.000  -0.916   2.070  1.00  0.00           H  
HETATM   64  H19 UNL     1       7.981  -2.495   0.467  1.00  0.00           H  
HETATM   65  H20 UNL     1       5.910  -1.846  -0.800  1.00  0.00           H  
HETATM   66  H21 UNL     1       1.927  -1.379   3.346  1.00  0.00           H  
HETATM   67  H22 UNL     1      -0.991   3.027   1.603  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   44
CONECT    3    4   19   19
CONECT    4    5   12   12
CONECT    5    6    6   11
CONECT    6    7   46
CONECT    7    8    8   47
CONECT    8    9   10
CONECT    9   48
CONECT   10   11   11   49
CONECT   11   50
CONECT   12   13   51
CONECT   13   14   14   52
CONECT   14   15   19
CONECT   15   16   16   53
CONECT   16   17   54
CONECT   17   18   18   42
CONECT   18   19   20
CONECT   20   21   44   55
CONECT   21   22   40   56
CONECT   22   23   23   37
CONECT   23   24   43
CONECT   24   25   25   57
CONECT   25   26   58
CONECT   26   27   27   37
CONECT   27   28   59
CONECT   28   29   29   60
CONECT   29   30   36
CONECT   30   31   31   35
CONECT   31   32   61
CONECT   32   33   33   62
CONECT   33   34   63
CONECT   34   35   35   64
CONECT   35   65
CONECT   36   37   37   38
CONECT   38   39   39   40
CONECT   40   41   42
CONECT   41   66
CONECT   43   44
CONECT   44   45
CONECT   45   67
END

HMDB0039972
     RDKit          3D
4'-Hydroxyanigorootin
 67 76  0  0  0  0  0  0  0  0999 V2000
   -3.9884    1.0087    1.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012    0.5786    1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309   -0.6369    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3215   -1.0065   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4682   -0.1239   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6343   -0.6521    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7672    0.1376    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6792    1.4446    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8397    2.2161    0.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5105    1.9749   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3886    1.1922   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -2.1809   -1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760   -2.9464   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842   -2.5831   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955   -3.4240   -0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894   -3.0561   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942   -1.8866    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7889   -1.0533    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823   -1.4241    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167    0.1777    1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642    0.7280    1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381    1.0642   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    1.4956   -0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214    1.8136   -2.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    1.6802   -2.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    1.2507   -2.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508    1.1535   -2.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655    0.7495   -2.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5775    0.4252   -0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7863    0.0542    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914    0.8983    0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5295    0.5803    1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1088   -0.6579    1.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5233   -1.5258    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3878   -1.1869   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273    0.5350   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945    0.9376   -0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    0.1813    1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0885    0.2763    2.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -0.3107    1.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183   -0.4625    3.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074   -1.5399    1.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3758    1.6232   -0.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386    1.2307    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126    2.3183    1.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6993   -1.6920    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6916   -0.2841    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8739    3.1944   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5220    3.0266   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664    1.6447   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3705   -2.4056   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451   -3.8802   -1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0922   -4.3378   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562   -3.7099   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7543   -0.0126    2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214    1.6751    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    2.1490   -2.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450    1.9151   -3.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    1.4096   -3.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6242    0.6670   -2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9957    1.9065    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9809    1.2750    2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9999   -0.9164    2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9810   -2.4953    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9101   -1.8461   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274   -1.3786    3.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912    3.0271    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 29 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 23 43  1  0
 43 44  1  0
 44 45  1  0
 44  2  1  0
 19  3  2  0
 44 20  1  0
 11  5  1  0
 19 14  1  0
 40 21  1  0
 42 17  1  0
 37 22  1  0
 37 26  1  0
 35 30  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 15 53  1  0
 16 54  1  0
 20 55  1  0
 21 56  1  0
 24 57  1  0
 25 58  1  0
 27 59  1  0
 28 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
 41 66  1  0
 45 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₈H₂₂O₇

Average Molecular Weight

590.5771

Monoisotopic Molecular Weight

590.136553058

IUPAC Name

1,14-dihydroxy-22-(4-hydroxyphenyl)-9-phenyl-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3,5,7,9,11,16(25),17,19(24),20,22-decaene-27,28-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1=C2C(=O)C3(O)OC4=CC=C5C=CC(C6=CC=CC=C6)=C6C(=O)C7(O)OC8=C(C3C7C4=C56)C2=C(C=C8)C=C1

InChI Identifier

InChI=1S/C38H22O7/c39-22-12-6-19(7-13-22)24-15-9-21-11-17-26-32-28(21)30(24)36(41)38(43)34(32)33-31-25(45-38)16-10-20-8-14-23(18-4-2-1-3-5-18)29(27(20)31)35(40)37(33,42)44-26/h1-17,33-34,39,42-43H

InChI Key

XZCJFUARCWOJON-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavans. These are polycyclic compounds with a structure based on the 3-phenyl-3,4-dihydro-2H-1-benzopyran skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

Isoflavans

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039972)

Cellular substructure

Membrane (HMDB: HMDB0039972)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039972)

Source

Endogenous

Plant

Plant (HMDB: HMDB0039972)

Exogenous

Food

Food (HMDB: HMDB0039972)

Fruit

Fruits (FooDB: FOOD00871)

Not Available

Nutrient (HMDB: HMDB0039972)

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
Water Solubility	0.00093 g/L	ALOGPS
logP	5.39	ALOGPS
logP	6.7	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	9.05	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	165.13 m³·mol⁻¹	ChemAxon
Polarizability	62.3 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	232.23	31661259
DarkChem	[M-H]-	226.56	31661259
AllCCS	[M+H]+	246.6	32859911
AllCCS	[M+H-H2O]+	245.2	32859911
AllCCS	[M+NH4]+	247.9	32859911
AllCCS	[M+Na]+	248.3	32859911
AllCCS	[M-H]-	216.2	32859911
AllCCS	[M+Na-2H]-	217.0	32859911
AllCCS	[M+HCOO]-	218.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4'-Hydroxyanigorootin	OC1=CC=C(C=C1)C1=C2C(=O)C3(O)OC4=CC=C5C=CC(C6=CC=CC=C6)=C6C(=O)C7(O)OC8=C(C3C7C4=C56)C2=C(C=C8)C=C1	7084.3	Standard polar	33892256
4'-Hydroxyanigorootin	OC1=CC=C(C=C1)C1=C2C(=O)C3(O)OC4=CC=C5C=CC(C6=CC=CC=C6)=C6C(=O)C7(O)OC8=C(C3C7C4=C56)C2=C(C=C8)C=C1	5020.6	Standard non polar	33892256
4'-Hydroxyanigorootin	OC1=CC=C(C=C1)C1=C2C(=O)C3(O)OC4=CC=C5C=CC(C6=CC=CC=C6)=C6C(=O)C7(O)OC8=C(C3C7C4=C56)C2=C(C=C8)C=C1	5753.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4'-Hydroxyanigorootin,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC4=C5C3=C2C(=O)C2(O)OC3=CC=C6C=CC(C7=CC=CC=C7)=C7C(=O)C(O)(O4)C(C3=C76)C52)C=C1	5743.7	Semi standard non polar	33892256
4'-Hydroxyanigorootin,1TMS,isomer #2	C[Si](C)(C)OC12OC3=CC=C4C=CC(C5=CC=CC=C5)=C5C(=O)C6(O)OC7=C(C8=C(C1=O)C(C1=CC=C(O)C=C1)=CC=C8C=C7)C2C6C3=C54	5777.0	Semi standard non polar	33892256
4'-Hydroxyanigorootin,1TMS,isomer #3	C[Si](C)(C)OC12OC3=CC=C4C=CC(C5=CC=C(O)C=C5)=C5C(=O)C6(O)OC7=C(C8=C(C1=O)C(C1=CC=CC=C1)=CC=C8C=C7)C2C6C3=C54	5776.4	Semi standard non polar	33892256
4'-Hydroxyanigorootin,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC4=C5C3=C2C(=O)C2(O[Si](C)(C)C)OC3=CC=C6C=CC(C7=CC=CC=C7)=C7C(=O)C(O)(O4)C(C3=C76)C52)C=C1	5557.4	Semi standard non polar	33892256
4'-Hydroxyanigorootin,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC4=C5C3=C2C(=O)C2(O)OC3=CC=C6C=CC(C7=CC=CC=C7)=C7C(=O)C(O[Si](C)(C)C)(O4)C(C3=C76)C52)C=C1	5558.9	Semi standard non polar	33892256
4'-Hydroxyanigorootin,2TMS,isomer #3	C[Si](C)(C)OC12OC3=CC=C4C=CC(C5=CC=CC=C5)=C5C(=O)C6(O[Si](C)(C)C)OC7=C(C8=C(C1=O)C(C1=CC=C(O)C=C1)=CC=C8C=C7)C2C6C3=C54	5590.1	Semi standard non polar	33892256
4'-Hydroxyanigorootin,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC4=C5C3=C2C(=O)C2(O[Si](C)(C)C)OC3=CC=C6C=CC(C7=CC=CC=C7)=C7C(=O)C(O[Si](C)(C)C)(O4)C(C3=C76)C52)C=C1	5400.7	Semi standard non polar	33892256
4'-Hydroxyanigorootin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC4=C5C3=C2C(=O)C2(O)OC3=CC=C6C=CC(C7=CC=CC=C7)=C7C(=O)C(O)(O4)C(C3=C76)C52)C=C1	5918.2	Semi standard non polar	33892256
4'-Hydroxyanigorootin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC12OC3=CC=C4C=CC(C5=CC=CC=C5)=C5C(=O)C6(O)OC7=C(C8=C(C1=O)C(C1=CC=C(O)C=C1)=CC=C8C=C7)C2C6C3=C54	5964.6	Semi standard non polar	33892256
4'-Hydroxyanigorootin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC12OC3=CC=C4C=CC(C5=CC=C(O)C=C5)=C5C(=O)C6(O)OC7=C(C8=C(C1=O)C(C1=CC=CC=C1)=CC=C8C=C7)C2C6C3=C54	5964.0	Semi standard non polar	33892256
4'-Hydroxyanigorootin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC4=C5C3=C2C(=O)C2(O[Si](C)(C)C(C)(C)C)OC3=CC=C6C=CC(C7=CC=CC=C7)=C7C(=O)C(O)(O4)C(C3=C76)C52)C=C1	5921.3	Semi standard non polar	33892256
4'-Hydroxyanigorootin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC4=C5C3=C2C(=O)C2(O)OC3=CC=C6C=CC(C7=CC=CC=C7)=C7C(=O)C(O[Si](C)(C)C(C)(C)C)(O4)C(C3=C76)C52)C=C1	5922.4	Semi standard non polar	33892256
4'-Hydroxyanigorootin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC12OC3=CC=C4C=CC(C5=CC=CC=C5)=C5C(=O)C6(O[Si](C)(C)C(C)(C)C)OC7=C(C8=C(C1=O)C(C1=CC=C(O)C=C1)=CC=C8C=C7)C2C6C3=C54	5942.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyanigorootin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0000090000-9592fff013a4d886f06a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyanigorootin GC-MS (1 TMS) - 70eV, Positive	splash10-006t-6000039000-d12ab6249d4c01055c66	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyanigorootin GC-MS ("4'-Hydroxyanigorootin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyanigorootin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyanigorootin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyanigorootin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyanigorootin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyanigorootin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyanigorootin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyanigorootin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyanigorootin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyanigorootin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyanigorootin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyanigorootin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyanigorootin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyanigorootin 10V, Positive-QTOF	splash10-0006-0000090000-17d2c904686e5a1979cd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyanigorootin 20V, Positive-QTOF	splash10-01vo-0000090000-93fabba8675138e7e362	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyanigorootin 40V, Positive-QTOF	splash10-006t-1100190000-69859579a642b6fa434e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyanigorootin 10V, Negative-QTOF	splash10-000i-0000090000-8fbee93b90014b6c1946	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyanigorootin 20V, Negative-QTOF	splash10-000i-0000090000-d729fcbb3c059e021daa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyanigorootin 40V, Negative-QTOF	splash10-05fu-1000090000-4510a08ce031e9862a63	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyanigorootin 10V, Positive-QTOF	splash10-0006-0000090000-b854795e2d531fbcb0a4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyanigorootin 20V, Positive-QTOF	splash10-006x-0000090000-f0b31ef8ec5d434a769b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyanigorootin 40V, Positive-QTOF	splash10-01p6-0000090000-cf536b324598fa2cae98	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyanigorootin 10V, Negative-QTOF	splash10-000i-0000090000-2bf2c6a4b35ae11d499c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyanigorootin 20V, Negative-QTOF	splash10-000i-0000090000-c259437e3322d92963dd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyanigorootin 40V, Negative-QTOF	splash10-000i-0000090000-9d5c6e6b6b93de31f591	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB019640

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

101223813

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

4'-Hydroxyanigorootin → 6-(4-{1,14-dihydroxy-27,28-dioxo-22-phenyl-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaen-9-yl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

2. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

4'-Hydroxyanigorootin → (4-{1,14-dihydroxy-27,28-dioxo-22-phenyl-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaen-9-yl}phenyl)oxidanesulfonic acid	details

Showing metabocard for 4'-Hydroxyanigorootin (HMDB0039972)

MOL for HMDB0039972 (4'-Hydroxyanigorootin)

3D MOL for HMDB0039972 (4'-Hydroxyanigorootin)

3D SDF for HMDB0039972 (4'-Hydroxyanigorootin)

3D-SDF for HMDB0039972 (4'-Hydroxyanigorootin)

PDB for HMDB0039972 (4'-Hydroxyanigorootin)

3D PDB for HMDB0039972 (4'-Hydroxyanigorootin)

SMILES for HMDB0039972 (4'-Hydroxyanigorootin)

INCHI for HMDB0039972 (4'-Hydroxyanigorootin)

Structure for HMDB0039972 (4'-Hydroxyanigorootin)

3D Structure for HMDB0039972 (4'-Hydroxyanigorootin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions