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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:06 UTC

Update Date

2022-03-07 02:53:12 UTC

HMDB ID

HMDB0031996

Secondary Accession Numbers

HMDB31996

Metabolite Identification

Common Name

Licorice glycoside E

Description

Licorice glycoside E belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Based on a literature review very few articles have been published on Licorice glycoside E.

Structure

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


  Mrv0541 05061306172D          

 50 56  0  0  0  0            999 V2000
   12.8290    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3441    1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4934    0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5236    1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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
    5.7158   -1.6500    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
    2.1434    1.2375    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4034   -0.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1459   -2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1813   -3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6729    0.2978    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
   11.1880   -0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1880    0.9653    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    0.0000    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
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0418   -2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4430   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5938   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4034    0.7103    0.0000 N   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
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2133   -1.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2499   -1.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2613   -3.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   -1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3744   -3.7080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 18 11  2  0  0  0  0
 19  8  2  0  0  0  0
 19  9  1  0  0  0  0
 20  3  2  0  0  0  0
 21 10  1  0  0  0  0
 22 13  2  0  0  0  0
 22 20  1  0  0  0  0
 23  4  2  0  0  0  0
 23 20  1  0  0  0  0
 24 12  1  0  0  0  0
 24 21  1  0  0  0  0
 25 12  1  0  0  0  0
 25 17  1  0  0  0  0
 26 11  1  0  0  0  0
 26 21  2  0  0  0  0
 27 14  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 32 22  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 15  1  0  0  0  0
 35 16  1  0  0  0  0
 35 31  1  0  0  0  0
 36 13  1  0  0  0  0
 36 23  1  0  0  0  0
 37 14  1  0  0  0  0
 38 18  1  0  0  0  0
 39 24  2  0  0  0  0
 40 28  1  0  0  0  0
 41 29  1  0  0  0  0
 42 31  1  0  0  0  0
 43 32  2  0  0  0  0
 44 35  1  0  0  0  0
 45 15  1  0  0  0  0
 45 32  1  0  0  0  0
 46 16  1  0  0  0  0
 46 34  1  0  0  0  0
 47 19  1  0  0  0  0
 47 33  1  0  0  0  0
 48 25  1  0  0  0  0
 48 26  1  0  0  0  0
 49 27  1  0  0  0  0
 49 33  1  0  0  0  0
 50 30  1  0  0  0  0
 50 34  1  0  0  0  0
M  END

HMDB0031996
     RDKit          3D
Licorice glycoside E
 85 91  0  0  0  0  0  0  0  0999 V2000
   -8.6425    0.6737    3.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9320    1.1750    2.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7265    0.4071    1.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3344    0.8389    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1152    0.1909   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078   -0.8613    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518   -1.4464    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955   -1.0027   -1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810   -1.5380   -1.6868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265   -2.6005   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248   -3.7648   -1.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632   -4.8959   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513   -6.0783   -1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951   -7.2770   -0.9728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071   -4.9898   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -6.2443   -1.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -3.9038   -2.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752   -3.9535   -3.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206   -2.5602   -1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431   -2.4202   -0.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848   -1.3331   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153   -1.7740   -0.5593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -0.6561   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524    0.4631    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939    1.3437   -0.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580    1.0159    1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987    1.5743    1.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    2.6593    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    3.2738   -0.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9464    3.1607    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3443    4.2540   -0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6986    4.3789   -0.4499 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1952    3.3725    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4784    3.0616    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7077    1.9707    1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6180    1.2244    1.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3431    1.5435    1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1030    2.6285    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516   -0.2970    0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084   -0.9363    1.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    0.0663   -1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550    0.6591   -1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3236    2.2558    0.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4537    2.9898    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7816    4.2155    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9188    4.9151    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1689    6.1401   -0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7241    4.3700    1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3899    3.1249    2.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2669    2.4556    1.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9008    0.6641    2.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9483   -0.6521    1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1737    0.4987   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122   -1.2527    1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910   -2.2879    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885   -2.7292   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922   -4.7148    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294   -5.8445   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336   -6.1929   -2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194   -8.0404   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -4.8257   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019   -6.4749   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031   -3.9493   -2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808   -3.0746   -3.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864   -1.7626   -2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040   -0.8191   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807   -0.3817   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502   -0.8305    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571    1.0588   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873    1.8601    1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1317    0.2500    2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6946    4.9047   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2291    5.1389   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3124    3.6672    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7284    1.7024    1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7595    0.3704    2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4671    0.9719    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    0.3897    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778   -0.4418    2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9864    0.4266   -2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9907    1.4919   -1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1251    4.6063   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9767    6.7140    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6013    4.9258    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0790    2.7639    2.8431 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
  9 10  1  0
 10 11  1  0
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 12 13  1  0
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 12 15  1  0
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 19 20  1  0
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 34 35  1  0
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 36 37  1  0
 37 38  2  0
 24 39  1  0
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  8 41  1  0
 41 42  2  0
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 39 78  1  0
 40 79  1  0
 41 80  1  0
 42 81  1  0
 45 82  1  0
 47 83  1  0
 48 84  1  0
 49 85  1  0
M  END


  Mrv0541 05061306172D          

 50 56  0  0  0  0            999 V2000
   12.8290    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3441    1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4934    0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5236    1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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
    5.7158   -1.6500    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
    2.1434    1.2375    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4034   -0.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1459   -2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1813   -3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6729    0.2978    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
   11.1880   -0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1880    0.9653    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    0.0000    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
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0418   -2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4430   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5938   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4034    0.7103    0.0000 N   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
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2133   -1.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2499   -1.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2613   -3.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   -1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3744   -3.7080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 18 11  2  0  0  0  0
 19  8  2  0  0  0  0
 19  9  1  0  0  0  0
 20  3  2  0  0  0  0
 21 10  1  0  0  0  0
 22 13  2  0  0  0  0
 22 20  1  0  0  0  0
 23  4  2  0  0  0  0
 23 20  1  0  0  0  0
 24 12  1  0  0  0  0
 24 21  1  0  0  0  0
 25 12  1  0  0  0  0
 25 17  1  0  0  0  0
 26 11  1  0  0  0  0
 26 21  2  0  0  0  0
 27 14  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 32 22  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 15  1  0  0  0  0
 35 16  1  0  0  0  0
 35 31  1  0  0  0  0
 36 13  1  0  0  0  0
 36 23  1  0  0  0  0
 37 14  1  0  0  0  0
 38 18  1  0  0  0  0
 39 24  2  0  0  0  0
 40 28  1  0  0  0  0
 41 29  1  0  0  0  0
 42 31  1  0  0  0  0
 43 32  2  0  0  0  0
 44 35  1  0  0  0  0
 45 15  1  0  0  0  0
 45 32  1  0  0  0  0
 46 16  1  0  0  0  0
 46 34  1  0  0  0  0
 47 19  1  0  0  0  0
 47 33  1  0  0  0  0
 48 25  1  0  0  0  0
 48 26  1  0  0  0  0
 49 27  1  0  0  0  0
 49 33  1  0  0  0  0
 50 30  1  0  0  0  0
 50 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031996

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C(OC2OCC(O)(COC(=O)C3=CNC4=CC=CC=C34)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H35NO14/c37-14-27-28(40)29(41)30(50-34-31(42)35(44,16-46-34)15-45-32(43)22-13-36-23-4-2-1-3-20(22)23)33(49-27)47-19-8-5-17(6-9-19)25-12-24(39)21-10-7-18(38)11-26(21)48-25/h1-11,13,25,27-31,33-34,36-38,40-42,44H,12,14-16H2

> <INCHI_KEY>
GNJDLKNJCWOSBO-UHFFFAOYSA-N

> <FORMULA>
C35H35NO14

> <MOLECULAR_WEIGHT>
693.6507

> <EXACT_MASS>
693.205754833

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
70.75490191992361

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.5381680603333334

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.644940107406937

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7979137412885

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092569267272

> <JCHEM_POLAR_SURFACE_AREA>
226.6899999999999

> <JCHEM_REFRACTIVITY>
169.03200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031996
     RDKit          3D
Licorice glycoside E
 85 91  0  0  0  0  0  0  0  0999 V2000
   -8.6425    0.6737    3.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9320    1.1750    2.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7265    0.4071    1.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3344    0.8389    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1152    0.1909   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078   -0.8613    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518   -1.4464    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955   -1.0027   -1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810   -1.5380   -1.6868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265   -2.6005   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248   -3.7648   -1.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632   -4.8959   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513   -6.0783   -1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951   -7.2770   -0.9728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071   -4.9898   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -6.2443   -1.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -3.9038   -2.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752   -3.9535   -3.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206   -2.5602   -1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431   -2.4202   -0.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848   -1.3331   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153   -1.7740   -0.5593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -0.6561   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524    0.4631    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939    1.3437   -0.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580    1.0159    1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987    1.5743    1.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    2.6593    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    3.2738   -0.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9464    3.1607    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3443    4.2540   -0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6986    4.3789   -0.4499 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1952    3.3725    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4784    3.0616    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7077    1.9707    1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6180    1.2244    1.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3431    1.5435    1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1030    2.6285    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516   -0.2970    0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084   -0.9363    1.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    0.0663   -1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550    0.6591   -1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3236    2.2558    0.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4537    2.9898    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7816    4.2155    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9188    4.9151    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1689    6.1401   -0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7241    4.3700    1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3899    3.1249    2.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2669    2.4556    1.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9008    0.6641    2.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9483   -0.6521    1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1737    0.4987   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122   -1.2527    1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910   -2.2879    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885   -2.7292   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922   -4.7148    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294   -5.8445   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336   -6.1929   -2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194   -8.0404   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -4.8257   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019   -6.4749   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031   -3.9493   -2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808   -3.0746   -3.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864   -1.7626   -2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040   -0.8191   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807   -0.3817   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502   -0.8305    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571    1.0588   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873    1.8601    1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1317    0.2500    2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6946    4.9047   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2291    5.1389   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3124    3.6672    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7284    1.7024    1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7595    0.3704    2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4671    0.9719    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    0.3897    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778   -0.4418    2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9864    0.4266   -2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9907    1.4919   -1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1251    4.6063   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9767    6.7140    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6013    4.9258    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0790    2.7639    2.8431 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
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  8  9  1  0
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 24 39  1  0
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 42  5  1  0
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 19 10  1  0
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 38 30  1  0
 38 33  1  0
  3 51  1  0
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 42 81  1  0
 45 82  1  0
 47 83  1  0
 48 84  1  0
 49 85  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      23.947   2.124   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.042   3.370   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.321   0.717   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.511   3.209   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.420  -0.214   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.806  -4.764   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.005  -7.242   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -0.770   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      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.789   0.556   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.884  -0.690   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.884   1.802   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.671  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.671  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.745  -4.764   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.360  -2.155   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.775  -5.908   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      19.420   1.326   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      19.065  -3.257   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      22.866  -2.475   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      21.021  -6.813   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      20.330  -3.299   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      17.499  -6.922   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   20                                                       
CONECT    4    2   23                                                       
CONECT    5    8   17                                                       
CONECT    6    9   17                                                       
CONECT    7   10   18                                                       
CONECT    8    5   19                                                       
CONECT    9    6   19                                                       
CONECT   10    7   21                                                       
CONECT   11   18   26                                                       
CONECT   12   24   25                                                       
CONECT   13   22   36                                                       
CONECT   14   27   37                                                       
CONECT   15   35   45                                                       
CONECT   16   35   46                                                       
CONECT   17    5    6   25                                                  
CONECT   18    7   11   38                                                  
CONECT   19    8    9   47                                                  
CONECT   20    3   22   23                                                  
CONECT   21   10   24   26                                                  
CONECT   22   13   20   32                                                  
CONECT   23    4   20   36                                                  
CONECT   24   12   21   39                                                  
CONECT   25   12   17   48                                                  
CONECT   26   11   21   48                                                  
CONECT   27   14   28   49                                                  
CONECT   28   27   29   40                                                  
CONECT   29   28   30   41                                                  
CONECT   30   29   33   50                                                  
CONECT   31   34   35   42                                                  
CONECT   32   22   43   45                                                  
CONECT   33   30   47   49                                                  
CONECT   34   31   46   50                                                  
CONECT   35   15   16   31   44                                             
CONECT   36   13   23                                                       
CONECT   37   14                                                            
CONECT   38   18                                                            
CONECT   39   24                                                            
CONECT   40   28                                                            
CONECT   41   29                                                            
CONECT   42   31                                                            
CONECT   43   32                                                            
CONECT   44   35                                                            
CONECT   45   15   32                                                       
CONECT   46   16   34                                                       
CONECT   47   19   33                                                       
CONECT   48   25   26                                                       
CONECT   49   27   33                                                       
CONECT   50   30   34                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

COMPND    HMDB0031996
HETATM    1  O1  UNL     1      -8.643   0.674   3.152  1.00  0.00           O  
HETATM    2  C1  UNL     1      -7.932   1.175   2.259  1.00  0.00           C  
HETATM    3  C2  UNL     1      -6.726   0.407   1.813  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.334   0.839   0.414  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.115   0.191  -0.074  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.508  -0.861   0.568  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.352  -1.446   0.034  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.795  -1.003  -1.124  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.681  -1.538  -1.687  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.927  -2.601  -1.161  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.525  -3.765  -1.726  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.063  -4.896  -1.054  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.851  -6.078  -1.560  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.495  -7.277  -0.973  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.407  -4.990  -1.290  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.805  -6.244  -1.746  1.00  0.00           O  
HETATM   17  C12 UNL     1       0.844  -3.904  -2.229  1.00  0.00           C  
HETATM   18  O6  UNL     1       0.075  -3.954  -3.386  1.00  0.00           O  
HETATM   19  C13 UNL     1       0.521  -2.560  -1.546  1.00  0.00           C  
HETATM   20  O7  UNL     1       1.343  -2.420  -0.431  1.00  0.00           O  
HETATM   21  C14 UNL     1       2.185  -1.333  -0.648  1.00  0.00           C  
HETATM   22  O8  UNL     1       3.515  -1.774  -0.559  1.00  0.00           O  
HETATM   23  C15 UNL     1       4.296  -0.656  -0.447  1.00  0.00           C  
HETATM   24  C16 UNL     1       3.452   0.463   0.145  1.00  0.00           C  
HETATM   25  O9  UNL     1       3.194   1.344  -0.868  1.00  0.00           O  
HETATM   26  C17 UNL     1       4.058   1.016   1.387  1.00  0.00           C  
HETATM   27  O10 UNL     1       5.299   1.574   1.156  1.00  0.00           O  
HETATM   28  C18 UNL     1       5.564   2.659   0.387  1.00  0.00           C  
HETATM   29  O11 UNL     1       4.642   3.274  -0.193  1.00  0.00           O  
HETATM   30  C19 UNL     1       6.946   3.161   0.203  1.00  0.00           C  
HETATM   31  C20 UNL     1       7.344   4.254  -0.529  1.00  0.00           C  
HETATM   32  N1  UNL     1       8.699   4.379  -0.450  1.00  0.00           N  
HETATM   33  C21 UNL     1       9.195   3.373   0.329  1.00  0.00           C  
HETATM   34  C22 UNL     1      10.478   3.062   0.709  1.00  0.00           C  
HETATM   35  C23 UNL     1      10.708   1.971   1.518  1.00  0.00           C  
HETATM   36  C24 UNL     1       9.618   1.224   1.918  1.00  0.00           C  
HETATM   37  C25 UNL     1       8.343   1.543   1.533  1.00  0.00           C  
HETATM   38  C26 UNL     1       8.103   2.629   0.726  1.00  0.00           C  
HETATM   39  C27 UNL     1       2.152  -0.297   0.438  1.00  0.00           C  
HETATM   40  O12 UNL     1       2.208  -0.936   1.663  1.00  0.00           O  
HETATM   41  C28 UNL     1      -3.418   0.066  -1.767  1.00  0.00           C  
HETATM   42  C29 UNL     1      -4.555   0.659  -1.262  1.00  0.00           C  
HETATM   43  O13 UNL     1      -6.324   2.256   0.342  1.00  0.00           O  
HETATM   44  C30 UNL     1      -7.454   2.990   0.718  1.00  0.00           C  
HETATM   45  C31 UNL     1      -7.782   4.216   0.168  1.00  0.00           C  
HETATM   46  C32 UNL     1      -8.919   4.915   0.572  1.00  0.00           C  
HETATM   47  O14 UNL     1      -9.169   6.140  -0.034  1.00  0.00           O  
HETATM   48  C33 UNL     1      -9.724   4.370   1.533  1.00  0.00           C  
HETATM   49  C34 UNL     1      -9.390   3.125   2.090  1.00  0.00           C  
HETATM   50  C35 UNL     1      -8.267   2.456   1.679  1.00  0.00           C  
HETATM   51  H1  UNL     1      -5.901   0.664   2.488  1.00  0.00           H  
HETATM   52  H2  UNL     1      -6.948  -0.652   1.909  1.00  0.00           H  
HETATM   53  H3  UNL     1      -7.174   0.499  -0.256  1.00  0.00           H  
HETATM   54  H4  UNL     1      -4.912  -1.253   1.493  1.00  0.00           H  
HETATM   55  H5  UNL     1      -2.891  -2.288   0.560  1.00  0.00           H  
HETATM   56  H6  UNL     1      -1.089  -2.729  -0.055  1.00  0.00           H  
HETATM   57  H7  UNL     1      -1.292  -4.715   0.026  1.00  0.00           H  
HETATM   58  H8  UNL     1      -2.929  -5.845  -1.397  1.00  0.00           H  
HETATM   59  H9  UNL     1      -1.734  -6.193  -2.655  1.00  0.00           H  
HETATM   60  H10 UNL     1      -1.519  -8.040  -1.618  1.00  0.00           H  
HETATM   61  H11 UNL     1       0.930  -4.826  -0.310  1.00  0.00           H  
HETATM   62  H12 UNL     1       1.702  -6.475  -1.418  1.00  0.00           H  
HETATM   63  H13 UNL     1       1.903  -3.949  -2.516  1.00  0.00           H  
HETATM   64  H14 UNL     1      -0.281  -3.075  -3.631  1.00  0.00           H  
HETATM   65  H15 UNL     1       0.686  -1.763  -2.303  1.00  0.00           H  
HETATM   66  H16 UNL     1       2.004  -0.819  -1.616  1.00  0.00           H  
HETATM   67  H17 UNL     1       4.681  -0.382  -1.464  1.00  0.00           H  
HETATM   68  H18 UNL     1       5.150  -0.831   0.227  1.00  0.00           H  
HETATM   69  H19 UNL     1       3.557   1.059  -1.739  1.00  0.00           H  
HETATM   70  H20 UNL     1       3.387   1.860   1.725  1.00  0.00           H  
HETATM   71  H21 UNL     1       4.132   0.250   2.195  1.00  0.00           H  
HETATM   72  H22 UNL     1       6.695   4.905  -1.071  1.00  0.00           H  
HETATM   73  H23 UNL     1       9.229   5.139  -0.923  1.00  0.00           H  
HETATM   74  H24 UNL     1      11.312   3.667   0.376  1.00  0.00           H  
HETATM   75  H25 UNL     1      11.728   1.702   1.839  1.00  0.00           H  
HETATM   76  H26 UNL     1       9.760   0.370   2.553  1.00  0.00           H  
HETATM   77  H27 UNL     1       7.467   0.972   1.834  1.00  0.00           H  
HETATM   78  H28 UNL     1       1.281   0.390   0.363  1.00  0.00           H  
HETATM   79  H29 UNL     1       1.778  -0.442   2.401  1.00  0.00           H  
HETATM   80  H30 UNL     1      -2.986   0.427  -2.682  1.00  0.00           H  
HETATM   81  H31 UNL     1      -4.991   1.492  -1.818  1.00  0.00           H  
HETATM   82  H32 UNL     1      -7.125   4.606  -0.583  1.00  0.00           H  
HETATM   83  H33 UNL     1      -9.977   6.714   0.195  1.00  0.00           H  
HETATM   84  H34 UNL     1     -10.601   4.926   1.831  1.00  0.00           H  
HETATM   85  H35 UNL     1     -10.079   2.764   2.843  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   50
CONECT    3    4   51   52
CONECT    4    5   43   53
CONECT    5    6    6   42
CONECT    6    7   54
CONECT    7    8    8   55
CONECT    8    9   41
CONECT    9   10
CONECT   10   11   19   56
CONECT   11   12
CONECT   12   13   15   57
CONECT   13   14   58   59
CONECT   14   60
CONECT   15   16   17   61
CONECT   16   62
CONECT   17   18   19   63
CONECT   18   64
CONECT   19   20   65
CONECT   20   21
CONECT   21   22   39   66
CONECT   22   23
CONECT   23   24   67   68
CONECT   24   25   26   39
CONECT   25   69
CONECT   26   27   70   71
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   31   38
CONECT   31   32   72
CONECT   32   33   73
CONECT   33   34   34   38
CONECT   34   35   74
CONECT   35   36   36   75
CONECT   36   37   76
CONECT   37   38   38   77
CONECT   39   40   78
CONECT   40   79
CONECT   41   42   42   80
CONECT   42   81
CONECT   43   44
CONECT   44   45   45   50
CONECT   45   46   82
CONECT   46   47   48   48
CONECT   47   83
CONECT   48   49   84
CONECT   49   50   50   85
END

HMDB0031996
     RDKit          3D
Licorice glycoside E
 85 91  0  0  0  0  0  0  0  0999 V2000
   -8.6425    0.6737    3.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9320    1.1750    2.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7265    0.4071    1.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3344    0.8389    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1152    0.1909   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078   -0.8613    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518   -1.4464    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955   -1.0027   -1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810   -1.5380   -1.6868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265   -2.6005   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248   -3.7648   -1.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632   -4.8959   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513   -6.0783   -1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951   -7.2770   -0.9728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071   -4.9898   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -6.2443   -1.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -3.9038   -2.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752   -3.9535   -3.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206   -2.5602   -1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431   -2.4202   -0.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848   -1.3331   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153   -1.7740   -0.5593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -0.6561   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524    0.4631    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939    1.3437   -0.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580    1.0159    1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987    1.5743    1.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    2.6593    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    3.2738   -0.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9464    3.1607    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3443    4.2540   -0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6986    4.3789   -0.4499 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1952    3.3725    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4784    3.0616    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7077    1.9707    1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6180    1.2244    1.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3431    1.5435    1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1030    2.6285    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516   -0.2970    0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084   -0.9363    1.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    0.0663   -1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550    0.6591   -1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3236    2.2558    0.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4537    2.9898    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7816    4.2155    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9188    4.9151    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1689    6.1401   -0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7241    4.3700    1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3899    3.1249    2.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2669    2.4556    1.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9008    0.6641    2.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9483   -0.6521    1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1737    0.4987   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122   -1.2527    1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910   -2.2879    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885   -2.7292   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922   -4.7148    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294   -5.8445   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336   -6.1929   -2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194   -8.0404   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -4.8257   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019   -6.4749   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031   -3.9493   -2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808   -3.0746   -3.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864   -1.7626   -2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040   -0.8191   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807   -0.3817   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502   -0.8305    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571    1.0588   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873    1.8601    1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1317    0.2500    2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6946    4.9047   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2291    5.1389   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3124    3.6672    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7284    1.7024    1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7595    0.3704    2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4671    0.9719    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    0.3897    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778   -0.4418    2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9864    0.4266   -2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9907    1.4919   -1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1251    4.6063   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9767    6.7140    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6013    4.9258    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0790    2.7639    2.8431 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
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 15 16  1  0
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  8 41  1  0
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  4 43  1  0
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 47 83  1  0
 48 84  1  0
 49 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylic acid	HMDB

Chemical Formula

C₃₅H₃₅NO₁₄

Average Molecular Weight

693.6507

Monoisotopic Molecular Weight

693.205754833

IUPAC Name

[5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate

Traditional Name

[5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C(OC2OCC(O)(COC(=O)C3=CNC4=CC=CC=C34)C2O)C(O)C1O

InChI Identifier

InChI=1S/C35H35NO14/c37-14-27-28(40)29(41)30(50-34-31(42)35(44,16-46-34)15-45-32(43)22-13-36-23-4-2-1-3-20(22)23)33(49-27)47-19-8-5-17(6-9-19)25-12-24(39)21-10-7-18(38)11-26(21)48-25/h1-11,13,25,27-31,33-34,36-38,40-42,44H,12,14-16H2

InChI Key

GNJDLKNJCWOSBO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
Flavonoid-4p-o-glycoside
7-hydroxyflavonoid
Hydroxyflavonoid
Flavanone
Flavan
Phenolic glycoside
Indolecarboxylic acid derivative
Chromone
Glycosyl compound
O-glycosyl compound
Disaccharide
Benzopyran
Chromane
1-benzopyran
Indole
Indole or derivatives
Phenoxy compound
Aryl alkyl ketone
Aryl ketone
Phenol ether
Pyrrole-3-carboxylic acid or derivatives
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Substituted pyrrole
Monocyclic benzene moiety
Oxane
Benzenoid
Tetrahydrofuran
Tertiary alcohol
Pyrrole
Heteroaromatic compound
Vinylogous amide
Secondary alcohol
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Acetal
Ether
Carboxylic acid derivative
Organonitrogen compound
Organic oxygen compound
Organopnictogen compound
Organooxygen compound
Organic nitrogen compound
Primary alcohol
Organic oxide
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031996)
Cytoplasm (HMDB: HMDB0031996)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031996)

Source

Endogenous

Endogenous (HMDB: HMDB0031996)

Plant

Plant (HMDB: HMDB0031996)

Exogenous

Food

Food (HMDB: HMDB0031996)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0031996)

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
Water Solubility	0.23 g/L	ALOGPS
logP	2.14	ALOGPS
logP	1.54	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	7.8	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	226.69 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	169.03 m³·mol⁻¹	ChemAxon
Polarizability	70.75 Å³	ChemAxon
Number of Rings	7	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 Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	256.507	31661259
DarkChem	[M-H]-	245.488	31661259
DeepCCS	[M-2H]-	277.935	30932474
DeepCCS	[M+Na]+	252.235	30932474
AllCCS	[M+H]+	248.5	32859911
AllCCS	[M+H-H2O]+	248.0	32859911
AllCCS	[M+NH4]+	249.0	32859911
AllCCS	[M+Na]+	249.1	32859911
AllCCS	[M-H]-	236.8	32859911
AllCCS	[M+Na-2H]-	239.9	32859911
AllCCS	[M+HCOO]-	243.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.37 minutes	32390414
Predicted by Siyang on May 30, 2022	12.4832 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.93 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	107.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2592.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	196.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	188.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	193.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	135.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	447.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	512.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	519.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	840.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	503.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1404.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	375.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	341.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	298.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	217.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	119.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Licorice glycoside E	OCC1OC(OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C(OC2OCC(O)(COC(=O)C3=CNC4=CC=CC=C34)C2O)C(O)C1O	6545.3	Standard polar	33892256
Licorice glycoside E	OCC1OC(OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C(OC2OCC(O)(COC(=O)C3=CNC4=CC=CC=C34)C2O)C(O)C1O	5064.7	Standard non polar	33892256
Licorice glycoside E	OCC1OC(OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C(OC2OCC(O)(COC(=O)C3=CNC4=CC=CC=C34)C2O)C(O)C1O	6548.2	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 - Licorice glycoside E GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fto-7680879000-ffee2924baaf531aa369	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside E GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside E GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside E GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside E GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside E GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside E GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside E GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside E GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside E GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside E GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside E GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside E GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside E GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside E GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside E GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside E GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside E GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside E GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside E GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside E GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside E GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside E GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside E GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside E GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	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 - Licorice glycoside E 10V, Positive-QTOF	splash10-0a4r-0390613000-264e496d45d2a9331abc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licorice glycoside E 20V, Positive-QTOF	splash10-0a4r-0490200000-dec94c1017b44baef0b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licorice glycoside E 40V, Positive-QTOF	splash10-0a4r-0970000000-91bfb4bbb3cabf2fc8d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licorice glycoside E 10V, Negative-QTOF	splash10-05mo-0693334000-f5b3433054dde79e8917	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licorice glycoside E 20V, Negative-QTOF	splash10-0aor-0691100000-4442a88fc83216960cf3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licorice glycoside E 40V, Negative-QTOF	splash10-0aou-2980000000-1b3825aff944dbe6a007	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licorice glycoside E 10V, Negative-QTOF	splash10-0006-0000009000-520c3c2c78b73b7d131b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licorice glycoside E 20V, Negative-QTOF	splash10-000f-0700009000-46a6556cdfd514129137	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licorice glycoside E 40V, Negative-QTOF	splash10-0a4i-0100090000-24655e7775ad4a531638	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licorice glycoside E 10V, Positive-QTOF	splash10-0006-0000009000-2bd80731591cfee3b0ba	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licorice glycoside E 20V, Positive-QTOF	splash10-000m-0900004000-3512184fc08ccf07cd94	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licorice glycoside E 40V, Positive-QTOF	splash10-000i-0900020000-1670f5da7d7b4d7bee47	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB008691

KNApSAcK ID

C00014310

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

74819338

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. Sulfotransferase family cytosolic 2B member 1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:: SULT2B1
Uniprot ID:: O00204
Molecular weight:: 39598.595

Reactions

Licorice glycoside E → [2-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-4-hydroxy-4-[(1H-indole-3-carbonyloxy)methyl]oxolan-3-yl]oxidanesulfonic acid	details

Enzyme Details

2. 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

Licorice glycoside E → 6-{[2-(4-{[3-({3,4-dihydroxy-4-[(1H-indole-3-carbonyloxy)methyl]oxolan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

3. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

Licorice glycoside E → Indole-3-carboxylic acid	details

Showing metabocard for Licorice glycoside E (HMDB0031996)

MOL for HMDB0031996 (Licorice glycoside E)

3D MOL for HMDB0031996 (Licorice glycoside E)

3D SDF for HMDB0031996 (Licorice glycoside E)

3D-SDF for HMDB0031996 (Licorice glycoside E)

PDB for HMDB0031996 (Licorice glycoside E)

3D PDB for HMDB0031996 (Licorice glycoside E)

SMILES for HMDB0031996 (Licorice glycoside E)

INCHI for HMDB0031996 (Licorice glycoside E)

Structure for HMDB0031996 (Licorice glycoside E)

3D Structure for HMDB0031996 (Licorice glycoside E)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions