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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:37:52 UTC

Update Date

2022-03-07 02:56:07 UTC

HMDB ID

HMDB0039247

Secondary Accession Numbers

HMDB39247

Metabolite Identification

Common Name

2'-Hydroxygenistein 7-(6''-malonylglucoside)

Description

2'-Hydroxygenistein 7-(6''-malonylglucoside) belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. 2'-Hydroxygenistein 7-(6''-malonylglucoside) has been detected, but not quantified in, pulses and white lupines (Lupinus albus). This could make 2'-hydroxygenistein 7-(6''-malonylglucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2'-Hydroxygenistein 7-(6''-malonylglucoside).

Structure

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

  Mrv0541 05061310572D          

 38 41  0  0  0  0            999 V2000
    9.2881    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  2  1  0  0  0  0
 12  7  2  0  0  0  0
 12 11  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  2  0  0  0  0
 14  4  1  0  0  0  0
 15  5  2  0  0  0  0
 16  8  1  0  0  0  0
 17  6  1  0  0  0  0
 18  6  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 20 12  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25  9  1  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
 28 17  2  0  0  0  0
 29 17  1  0  0  0  0
 30 18  2  0  0  0  0
 31 20  2  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35  7  1  0  0  0  0
 35 15  1  0  0  0  0
 36  8  1  0  0  0  0
 36 18  1  0  0  0  0
 37 10  1  0  0  0  0
 37 24  1  0  0  0  0
 38 16  1  0  0  0  0
 38 24  1  0  0  0  0
M  END

HMDB0039247
     RDKit          3D
2'-Hydroxygenistein 7-(6''-malonylglucoside)
 60 63  0  0  0  0  0  0  0  0999 V2000
   -7.1867    2.7909    1.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2448    2.9834    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7822    4.2087   -0.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7721    1.9714   -0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6746    1.0078   -1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8657    1.3145   -2.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5491   -0.1773   -0.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5606   -1.1083   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -0.6186   -0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225   -1.6332   -0.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291   -1.4358   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543   -2.0662   -0.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -1.4824   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.2970    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086    0.2961    0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770    1.4867    1.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -0.3296   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715    0.1984    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465    1.2762    0.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2191   -0.4173   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5316    0.1639   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1629   -0.0259    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4403    0.4868    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1129    1.1899    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3969    1.6873    0.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4969    1.3883   -0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2093    0.8656   -1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6364    1.0948   -2.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9909   -1.5958   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748   -2.1016   -1.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935   -1.5297   -0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -2.0800   -0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023   -1.8409    1.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227   -3.2080    1.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187   -1.0808    1.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6479   -1.9454    1.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990   -0.0414    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2581    0.4476    1.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0969    4.7352    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1211    2.4005   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6570    1.4434   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7367   -1.9704   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6741   -1.5757   -1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821    0.2090   -1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407   -0.3256   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666    0.2502    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504    1.9532    1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6408   -0.5797    1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9390    0.3285    2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5808    2.5987    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0193    1.9459   -1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7028    0.7497   -2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557   -2.1110   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903   -3.0106   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824   -1.5506    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907   -3.6599    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3308   -0.4781    2.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730   -2.8830    1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137    0.8165    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2140    0.8708    1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 20 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 11 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37  9  1  0
 32 13  1  0
 31 17  1  0
 27 21  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 11 45  1  0
 14 46  1  0
 16 47  1  0
 22 48  1  0
 23 49  1  0
 25 50  1  0
 26 51  1  0
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 29 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
 36 58  1  0
 37 59  1  0
 38 60  1  0
M  END

  Mrv0541 05061310572D          

 38 41  0  0  0  0            999 V2000
    9.2881    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  2  1  0  0  0  0
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 13  3  1  0  0  0  0
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 14  4  1  0  0  0  0
 15  5  2  0  0  0  0
 16  8  1  0  0  0  0
 17  6  1  0  0  0  0
 18  6  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 20 12  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25  9  1  0  0  0  0
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 27 14  1  0  0  0  0
 28 17  2  0  0  0  0
 29 17  1  0  0  0  0
 30 18  2  0  0  0  0
 31 20  2  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
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 35  7  1  0  0  0  0
 35 15  1  0  0  0  0
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 37 10  1  0  0  0  0
 37 24  1  0  0  0  0
 38 16  1  0  0  0  0
 38 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039247

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC(O)=C3C(OC=C(C3=O)C3=C(O)C=C(O)C=C3)=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H22O14/c25-9-1-2-11(13(26)3-9)12-7-35-15-5-10(4-14(27)19(15)20(12)31)37-24-23(34)22(33)21(32)16(38-24)8-36-18(30)6-17(28)29/h1-5,7,16,21-27,32-34H,6,8H2,(H,28,29)

> <INCHI_KEY>
QFCNXJBZARIFSY-UHFFFAOYSA-N

> <FORMULA>
C24H22O14

> <MOLECULAR_WEIGHT>
534.4231

> <EXACT_MASS>
534.100955412

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
49.4959342149688

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(6-{[3-(2,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
0.8385928309999999

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.194313296757901

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3720701164668543

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649103025442529

> <JCHEM_POLAR_SURFACE_AREA>
229.73999999999992

> <JCHEM_REFRACTIVITY>
121.30379999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(6-{[3-(2,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039247
     RDKit          3D
2'-Hydroxygenistein 7-(6''-malonylglucoside)
 60 63  0  0  0  0  0  0  0  0999 V2000
   -7.1867    2.7909    1.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2448    2.9834    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7822    4.2087   -0.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7721    1.9714   -0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6746    1.0078   -1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8657    1.3145   -2.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5491   -0.1773   -0.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5606   -1.1083   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -0.6186   -0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225   -1.6332   -0.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291   -1.4358   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543   -2.0662   -0.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -1.4824   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.2970    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086    0.2961    0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770    1.4867    1.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -0.3296   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715    0.1984    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465    1.2762    0.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2191   -0.4173   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5316    0.1639   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1629   -0.0259    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4403    0.4868    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1129    1.1899    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3969    1.6873    0.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4969    1.3883   -0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2093    0.8656   -1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6364    1.0948   -2.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9909   -1.5958   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748   -2.1016   -1.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935   -1.5297   -0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -2.0800   -0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023   -1.8409    1.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227   -3.2080    1.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187   -1.0808    1.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6479   -1.9454    1.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990   -0.0414    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2581    0.4476    1.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0969    4.7352    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1211    2.4005   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6570    1.4434   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7367   -1.9704   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6741   -1.5757   -1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821    0.2090   -1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407   -0.3256   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666    0.2502    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504    1.9532    1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6408   -0.5797    1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9390    0.3285    2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5808    2.5987    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0193    1.9459   -1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7028    0.7497   -2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557   -2.1110   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903   -3.0106   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824   -1.5506    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907   -3.6599    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3308   -0.4781    2.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730   -2.8830    1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137    0.8165    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2140    0.8708    1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 20 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 11 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37  9  1  0
 32 13  1  0
 31 17  1  0
 27 21  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 11 45  1  0
 14 46  1  0
 16 47  1  0
 22 48  1  0
 23 49  1  0
 25 50  1  0
 26 51  1  0
 28 52  1  0
 29 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
 36 58  1  0
 37 59  1  0
 38 60  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      17.338  10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004   7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.671  10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      18.672   7.700   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      13.337   7.700   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      13.337  15.400   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.001  14.630   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.667  16.940   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000  16.940   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      14.671  13.090   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.667  12.320   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.002  12.320   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      10.669  10.780   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.334  14.630   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.002  15.400   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.335  15.400   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1   11                                                       
CONECT    3    9   13                                                       
CONECT    4   10   14                                                       
CONECT    5   10   15                                                       
CONECT    6   17   18                                                       
CONECT    7   12   35                                                       
CONECT    8   16   36                                                       
CONECT    9    1    3   25                                                  
CONECT   10    4    5   37                                                  
CONECT   11    2   12   13                                                  
CONECT   12    7   11   20                                                  
CONECT   13    3   11   26                                                  
CONECT   14    4   19   27                                                  
CONECT   15    5   19   35                                                  
CONECT   16    8   21   38                                                  
CONECT   17    6   28   29                                                  
CONECT   18    6   30   36                                                  
CONECT   19   14   15   20                                                  
CONECT   20   12   19   31                                                  
CONECT   21   16   22   32                                                  
CONECT   22   21   23   33                                                  
CONECT   23   22   24   34                                                  
CONECT   24   23   37   38                                                  
CONECT   25    9                                                            
CONECT   26   13                                                            
CONECT   27   14                                                            
CONECT   28   17                                                            
CONECT   29   17                                                            
CONECT   30   18                                                            
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35    7   15                                                       
CONECT   36    8   18                                                       
CONECT   37   10   24                                                       
CONECT   38   16   24                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0039247
HETATM    1  O1  UNL     1      -7.187   2.791   1.278  1.00  0.00           O  
HETATM    2  C1  UNL     1      -7.245   2.983   0.020  1.00  0.00           C  
HETATM    3  O2  UNL     1      -6.782   4.209  -0.442  1.00  0.00           O  
HETATM    4  C2  UNL     1      -7.772   1.971  -0.900  1.00  0.00           C  
HETATM    5  C3  UNL     1      -6.675   1.008  -1.240  1.00  0.00           C  
HETATM    6  O3  UNL     1      -5.866   1.314  -2.149  1.00  0.00           O  
HETATM    7  O4  UNL     1      -6.549  -0.177  -0.588  1.00  0.00           O  
HETATM    8  C4  UNL     1      -5.561  -1.108  -0.866  1.00  0.00           C  
HETATM    9  C5  UNL     1      -4.157  -0.619  -0.680  1.00  0.00           C  
HETATM   10  O5  UNL     1      -3.222  -1.633  -0.970  1.00  0.00           O  
HETATM   11  C6  UNL     1      -2.129  -1.436  -0.174  1.00  0.00           C  
HETATM   12  O6  UNL     1      -0.954  -2.066  -0.550  1.00  0.00           O  
HETATM   13  C7  UNL     1       0.281  -1.482  -0.379  1.00  0.00           C  
HETATM   14  C8  UNL     1       0.444  -0.297   0.298  1.00  0.00           C  
HETATM   15  C9  UNL     1       1.709   0.296   0.471  1.00  0.00           C  
HETATM   16  O7  UNL     1       1.877   1.487   1.149  1.00  0.00           O  
HETATM   17  C10 UNL     1       2.816  -0.330  -0.053  1.00  0.00           C  
HETATM   18  C11 UNL     1       4.072   0.198   0.083  1.00  0.00           C  
HETATM   19  O8  UNL     1       4.247   1.276   0.700  1.00  0.00           O  
HETATM   20  C12 UNL     1       5.219  -0.417  -0.448  1.00  0.00           C  
HETATM   21  C13 UNL     1       6.532   0.164  -0.205  1.00  0.00           C  
HETATM   22  C14 UNL     1       7.163  -0.026   1.010  1.00  0.00           C  
HETATM   23  C15 UNL     1       8.440   0.487   1.216  1.00  0.00           C  
HETATM   24  C16 UNL     1       9.113   1.190   0.236  1.00  0.00           C  
HETATM   25  O9  UNL     1      10.397   1.687   0.479  1.00  0.00           O  
HETATM   26  C17 UNL     1       8.497   1.388  -0.983  1.00  0.00           C  
HETATM   27  C18 UNL     1       7.209   0.866  -1.178  1.00  0.00           C  
HETATM   28  O10 UNL     1       6.636   1.095  -2.416  1.00  0.00           O  
HETATM   29  C19 UNL     1       4.991  -1.596  -1.118  1.00  0.00           C  
HETATM   30  O11 UNL     1       3.775  -2.102  -1.243  1.00  0.00           O  
HETATM   31  C20 UNL     1       2.693  -1.530  -0.746  1.00  0.00           C  
HETATM   32  C21 UNL     1       1.437  -2.080  -0.895  1.00  0.00           C  
HETATM   33  C22 UNL     1      -2.402  -1.841   1.287  1.00  0.00           C  
HETATM   34  O12 UNL     1      -2.523  -3.208   1.327  1.00  0.00           O  
HETATM   35  C23 UNL     1      -3.619  -1.081   1.720  1.00  0.00           C  
HETATM   36  O13 UNL     1      -4.648  -1.945   1.992  1.00  0.00           O  
HETATM   37  C24 UNL     1      -3.999  -0.041   0.681  1.00  0.00           C  
HETATM   38  O14 UNL     1      -5.258   0.448   1.076  1.00  0.00           O  
HETATM   39  H1  UNL     1      -6.097   4.735   0.091  1.00  0.00           H  
HETATM   40  H2  UNL     1      -8.121   2.400  -1.867  1.00  0.00           H  
HETATM   41  H3  UNL     1      -8.657   1.443  -0.473  1.00  0.00           H  
HETATM   42  H4  UNL     1      -5.737  -1.970  -0.151  1.00  0.00           H  
HETATM   43  H5  UNL     1      -5.674  -1.576  -1.877  1.00  0.00           H  
HETATM   44  H6  UNL     1      -3.982   0.209  -1.421  1.00  0.00           H  
HETATM   45  H7  UNL     1      -1.941  -0.326  -0.159  1.00  0.00           H  
HETATM   46  H8  UNL     1      -0.367   0.250   0.741  1.00  0.00           H  
HETATM   47  H9  UNL     1       1.050   1.953   1.529  1.00  0.00           H  
HETATM   48  H10 UNL     1       6.641  -0.580   1.768  1.00  0.00           H  
HETATM   49  H11 UNL     1       8.939   0.328   2.177  1.00  0.00           H  
HETATM   50  H12 UNL     1      10.581   2.599   0.863  1.00  0.00           H  
HETATM   51  H13 UNL     1       9.019   1.946  -1.755  1.00  0.00           H  
HETATM   52  H14 UNL     1       5.703   0.750  -2.587  1.00  0.00           H  
HETATM   53  H15 UNL     1       5.856  -2.111  -1.549  1.00  0.00           H  
HETATM   54  H16 UNL     1       1.290  -3.011  -1.420  1.00  0.00           H  
HETATM   55  H17 UNL     1      -1.482  -1.551   1.846  1.00  0.00           H  
HETATM   56  H18 UNL     1      -1.791  -3.660   1.801  1.00  0.00           H  
HETATM   57  H19 UNL     1      -3.331  -0.478   2.633  1.00  0.00           H  
HETATM   58  H20 UNL     1      -4.373  -2.883   1.857  1.00  0.00           H  
HETATM   59  H21 UNL     1      -3.314   0.816   0.754  1.00  0.00           H  
HETATM   60  H22 UNL     1      -5.214   0.871   1.978  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   39
CONECT    4    5   40   41
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   42   43
CONECT    9   10   37   44
CONECT   10   11
CONECT   11   12   33   45
CONECT   12   13
CONECT   13   14   14   32
CONECT   14   15   46
CONECT   15   16   17   17
CONECT   16   47
CONECT   17   18   31
CONECT   18   19   19   20
CONECT   20   21   29   29
CONECT   21   22   22   27
CONECT   22   23   48
CONECT   23   24   24   49
CONECT   24   25   26
CONECT   25   50
CONECT   26   27   27   51
CONECT   27   28
CONECT   28   52
CONECT   29   30   53
CONECT   30   31
CONECT   31   32   32
CONECT   32   54
CONECT   33   34   35   55
CONECT   34   56
CONECT   35   36   37   57
CONECT   36   58
CONECT   37   38   59
CONECT   38   60
END

HMDB0039247
     RDKit          3D
2'-Hydroxygenistein 7-(6''-malonylglucoside)
 60 63  0  0  0  0  0  0  0  0999 V2000
   -7.1867    2.7909    1.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2448    2.9834    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7822    4.2087   -0.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7721    1.9714   -0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6746    1.0078   -1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8657    1.3145   -2.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5491   -0.1773   -0.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5606   -1.1083   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -0.6186   -0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225   -1.6332   -0.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291   -1.4358   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543   -2.0662   -0.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -1.4824   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.2970    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086    0.2961    0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770    1.4867    1.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -0.3296   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715    0.1984    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465    1.2762    0.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2191   -0.4173   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5316    0.1639   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1629   -0.0259    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4403    0.4868    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1129    1.1899    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3969    1.6873    0.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4969    1.3883   -0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2093    0.8656   -1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6364    1.0948   -2.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9909   -1.5958   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748   -2.1016   -1.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935   -1.5297   -0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -2.0800   -0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023   -1.8409    1.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227   -3.2080    1.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187   -1.0808    1.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6479   -1.9454    1.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990   -0.0414    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2581    0.4476    1.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0969    4.7352    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1211    2.4005   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6570    1.4434   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7367   -1.9704   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6741   -1.5757   -1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821    0.2090   -1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407   -0.3256   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666    0.2502    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504    1.9532    1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6408   -0.5797    1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9390    0.3285    2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5808    2.5987    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0193    1.9459   -1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7028    0.7497   -2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557   -2.1110   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903   -3.0106   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824   -1.5506    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907   -3.6599    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3308   -0.4781    2.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730   -2.8830    1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137    0.8165    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2140    0.8708    1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 20 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 11 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37  9  1  0
 32 13  1  0
 31 17  1  0
 27 21  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 11 45  1  0
 14 46  1  0
 16 47  1  0
 22 48  1  0
 23 49  1  0
 25 50  1  0
 26 51  1  0
 28 52  1  0
 29 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
 36 58  1  0
 37 59  1  0
 38 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2'-Hydroxygenistein 7-O-(6''-malonylglucoside)	HMDB
5,7,2',4'-Tetrahydroxyisoflavone 7-O-(6''-malonylglucoside)	HMDB
3-[(6-{[3-(2,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoate	Generator

Chemical Formula

C₂₄H₂₂O₁₄

Average Molecular Weight

534.4231

Monoisotopic Molecular Weight

534.100955412

IUPAC Name

3-[(6-{[3-(2,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid

Traditional Name

3-[(6-{[3-(2,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid

CAS Registry Number

137351-13-4

SMILES

OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC(O)=C3C(OC=C(C3=O)C3=C(O)C=C(O)C=C3)=C2)C1O

InChI Identifier

InChI=1S/C24H22O14/c25-9-1-2-11(13(26)3-9)12-7-35-15-5-10(4-14(27)19(15)20(12)31)37-24-23(34)22(33)21(32)16(38-24)8-36-18(30)6-17(28)29/h1-5,7,16,21-27,32-34H,6,8H2,(H,28,29)

InChI Key

QFCNXJBZARIFSY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid o-glycoside
Isoflavonoid-7-o-glycoside
Isoflavone
Hydroxyisoflavonoid
Phenolic glycoside
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Benzenoid
Pyran
Monocyclic benzene moiety
1,3-dicarbonyl compound
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Acetal
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Organooxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039247)
Cytoplasm (HMDB: HMDB0039247)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039247)

Source

Exogenous

Exogenous (HMDB: HMDB0039247)

Food

Food (HMDB: HMDB0039247)

Pulse

Other pulse

White lupine (FooDB: FOOD00403)

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0039247)
Fabaceae (HMDB: HMDB0039247)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039247)

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	0.7 g/L	ALOGPS
logP	1.26	ALOGPS
logP	0.84	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	229.74 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	121.3 m³·mol⁻¹	ChemAxon
Polarizability	49.5 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M+H]+	215.791	30932474
DeepCCS	[M-H]-	213.396	30932474
DeepCCS	[M-2H]-	246.38	30932474
DeepCCS	[M+Na]+	221.704	30932474
AllCCS	[M+H]+	215.3	32859911
AllCCS	[M+H-H2O]+	213.6	32859911
AllCCS	[M+NH4]+	216.8	32859911
AllCCS	[M+Na]+	217.2	32859911
AllCCS	[M-H]-	212.8	32859911
AllCCS	[M+Na-2H]-	214.0	32859911
AllCCS	[M+HCOO]-	215.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2'-Hydroxygenistein 7-(6''-malonylglucoside)	OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC(O)=C3C(OC=C(C3=O)C3=C(O)C=C(O)C=C3)=C2)C1O	6685.5	Standard polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside)	OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC(O)=C3C(OC=C(C3=O)C3=C(O)C=C(O)C=C3)=C2)C1O	4103.4	Standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside)	OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC(O)=C3C(OC=C(C3=O)C3=C(O)C=C(O)C=C3)=C2)C1O	4981.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2'-Hydroxygenistein 7-(6''-malonylglucoside),1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C1O	4886.0	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),1TMS,isomer #2	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O)C1O	4873.9	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),1TMS,isomer #3	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O)C(O)C1O	4791.1	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),1TMS,isomer #4	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1O)=CO2	4831.6	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),1TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC=C1C1=COC2=CC(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)=CC(O)=C2C1=O	4801.8	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),1TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)=C1	4870.8	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),1TMS,isomer #7	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)OC(COC(=O)CC(=O)O)C(O)C1O	4890.9	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TMS,isomer #1	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O)C1O[Si](C)(C)C	4769.5	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC=C1C1=COC2=CC(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)=CC(O)=C2C1=O	4676.3	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TMS,isomer #11	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O[Si](C)(C)C)C1O	4798.8	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TMS,isomer #12	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O)C(O)C1O	4590.3	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TMS,isomer #13	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O)=COC3=C2)C(O)C(O)C1O	4611.2	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TMS,isomer #14	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C)=COC3=C2)C(O)C(O)C1O	4572.3	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TMS,isomer #15	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	4662.0	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TMS,isomer #16	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O)C=C1O)=CO2	4702.1	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)=C1	4655.7	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=CC=C1C1=COC2=CC(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)=CC(O[Si](C)(C)C)=C2C1=O	4617.4	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)=C1	4661.5	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TMS,isomer #2	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	4627.4	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=CC=C1C1=COC2=CC(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)=CC(O)=C2C1=O	4697.0	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)=C1	4733.0	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TMS,isomer #3	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1O)=CO2	4680.4	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)=C1	4708.8	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC=C1C1=COC2=CC(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)=CC(O)=C2C1=O	4666.9	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TMS,isomer #6	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)OC(COC(=O)CC(=O)O)C(O)C1O[Si](C)(C)C	4760.1	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TMS,isomer #7	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	4640.5	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TMS,isomer #8	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1O)=CO2	4683.6	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)=C1	4713.1	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4568.4	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #10	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O)C=C1O)=CO2	4599.8	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)=C1	4505.5	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=CC=C1C1=COC2=CC(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)=CC(O[Si](C)(C)C)=C2C1=O	4450.9	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)=C1	4634.9	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)=C1	4497.6	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=CC=C1C1=COC2=CC(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC(O)=C2C1=O	4588.8	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #16	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	4479.6	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #17	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	4506.0	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #18	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	4463.5	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #19	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4619.0	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #2	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1O)=CO2	4597.2	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #20	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O)C=C1O)=CO2	4637.8	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)=C1	4545.6	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #22	C[Si](C)(C)OC1=CC(O)=CC=C1C1=COC2=CC(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)=CC(O[Si](C)(C)C)=C2C1=O	4491.6	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)=C1	4675.6	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)=C1	4532.6	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #25	C[Si](C)(C)OC1=CC(O)=CC=C1C1=COC2=CC(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=CC(O)=C2C1=O	4629.0	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #26	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O)=COC3=C2)C(O)C(O)C1O	4440.9	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #27	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C)=COC3=C2)C(O)C(O)C1O	4384.4	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #28	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	4501.5	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #29	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)=COC3=C2)C(O)C(O)C1O	4424.8	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)=C1	4633.3	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #30	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	4530.3	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #31	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	4483.9	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)=C1	4564.0	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #33	C[Si](C)(C)OC1=CC(O)=CC=C1C1=COC2=CC(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O	4510.3	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)=C1	4458.5	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)=C1	4551.9	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC=C1C1=COC2=CC(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=CC(O)=C2C1=O	4584.3	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #5	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4735.9	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #6	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	4445.8	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #7	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	4473.6	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #8	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	4431.2	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TMS,isomer #9	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4571.4	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4427.1	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC=C1C1=COC2=CC(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC(O)=C2C1=O	4581.8	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #11	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	4361.1	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #12	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	4305.4	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #13	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4433.4	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #14	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	4352.4	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #15	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4472.0	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #16	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4425.3	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)=C1	4501.7	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=CC=C1C1=COC2=CC(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O	4453.4	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)=C1	4378.8	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #2	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4461.4	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)=C1	4502.4	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #21	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	4389.5	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #22	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	4335.7	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #23	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4465.6	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #24	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	4379.4	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #25	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4502.8	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #26	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4456.4	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)=C1	4531.8	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=CC=C1C1=COC2=CC(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O	4481.9	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)=C1	4414.3	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #3	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4417.8	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #30	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)=C1	4531.0	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #31	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)=COC3=C2)C(O)C(O)C1O	4329.2	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #32	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	4406.3	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #33	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	4349.0	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #34	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	4397.1	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)=C1	4439.2	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #4	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4568.5	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #5	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O)C=C1O)=CO2	4593.8	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)=C1	4494.7	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=CC=C1C1=COC2=CC(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=CC(O[Si](C)(C)C)=C2C1=O	4446.0	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)=C1	4632.8	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),4TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)=C1	4490.6	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),5TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4368.0	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),5TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)=C1	4508.1	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),5TMS,isomer #11	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	4301.3	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),5TMS,isomer #12	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4376.4	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),5TMS,isomer #13	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4323.8	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),5TMS,isomer #14	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4364.0	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),5TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)=C1	4393.5	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),5TMS,isomer #16	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	4302.8	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),5TMS,isomer #17	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4397.6	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),5TMS,isomer #18	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4341.0	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),5TMS,isomer #19	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4385.1	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),5TMS,isomer #2	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4315.7	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),5TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)=C1	4413.8	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),5TMS,isomer #21	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	4312.7	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),5TMS,isomer #3	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4440.5	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),5TMS,isomer #4	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4354.2	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),5TMS,isomer #5	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4483.0	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),5TMS,isomer #6	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4433.6	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),5TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)=C1	4511.2	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),5TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=CC=C1C1=COC2=CC(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O	4459.4	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),5TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)=C1	4383.9	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C1O	5146.4	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O)C1O	5140.2	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O)C(O)C1O	5081.5	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1O)=CO2	5076.9	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C1=COC2=CC(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)=CC(O)=C2C1=O	5038.9	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)=C1	5080.0	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)OC(COC(=O)CC(=O)O)C(O)C1O	5157.9	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	5197.1	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C1=COC2=CC(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=CC(O)=C2C1=O	5070.3	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	5232.4	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O)C(O)C1O	5058.2	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)=COC3=C2)C(O)C(O)C1O	5076.0	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)=COC3=C2)C(O)C(O)C1O	5018.2	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5115.4	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O)C=C1O)=CO2	5132.8	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)=C1	5096.0	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C1=COC2=CC(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	5041.1	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1	5056.8	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5087.3	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C1=COC2=CC(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=CC(O)=C2C1=O	5090.1	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)=C1	5136.0	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1O)=CO2	5102.0	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C(O)=C1	5113.7	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C1=COC2=CC(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=CC(O)=C2C1=O	5056.8	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)OC(COC(=O)CC(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	5199.3	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5097.0	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1O)=CO2	5108.5	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)=C1	5116.7	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5167.7	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O)C=C1O)=CO2	5204.5	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)=C1	5171.7	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C1=COC2=CC(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	5096.1	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)=C1	5235.4	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1	5138.0	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C1=COC2=CC(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=CC(O)=C2C1=O	5173.2	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5102.6	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5133.6	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5070.5	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5201.1	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1O)=CO2	5196.5	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C1=CC=C(O)C=C1O)=CO2	5227.4	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)=C1	5178.8	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C1=COC2=CC(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	5114.7	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)=C1	5255.0	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1	5146.7	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C1=COC2=CC(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=CC(O)=C2C1=O	5196.8	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)=COC3=C2)C(O)C(O)C1O	5150.7	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)=COC3=C2)C(O)C(O)C1O	5076.7	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5124.3	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O[Si](C)(C)C(C)(C)C)=COC3=C2)C(O)C(O)C1O	5118.0	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C(O)=C1	5225.4	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5154.8	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5091.4	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)=C1	5194.8	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C1=COC2=CC(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	5130.3	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1	5161.9	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1	5163.1	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C1=COC2=CC(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=CC(O)=C2C1=O	5165.0	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5317.2	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5100.7	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5133.1	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5065.7	Semi standard non polar	33892256
2'-Hydroxygenistein 7-(6''-malonylglucoside),3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5175.8	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 - 2'-Hydroxygenistein 7-(6''-malonylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kr-9231230000-25e9dbfbbffe523115ee	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) GC-MS (2 TMS) - 70eV, Positive	splash10-03dr-9274057000-7ff3a9c06b903a88a3de	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-13	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 - 2'-Hydroxygenistein 7-(6''-malonylglucoside) 10V, Positive-QTOF	splash10-000i-2090660000-31299bf77302688b9c6e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) 20V, Positive-QTOF	splash10-000i-1090100000-e49b34f2ada7b4866734	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) 40V, Positive-QTOF	splash10-000i-3390000000-f894814445d9acad81d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) 10V, Negative-QTOF	splash10-0f8i-9760560000-82bea76087312676880b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) 20V, Negative-QTOF	splash10-0f79-7690200000-d200250284ffd636c737	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) 40V, Negative-QTOF	splash10-053i-5590000000-0c2357544a92ebc7b9b6	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) 10V, Positive-QTOF	splash10-000i-1070390000-47b51491e5f2339687a2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) 20V, Positive-QTOF	splash10-000i-0293300000-fd4b8f8259206a1e92ba	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) 40V, Positive-QTOF	splash10-000i-8390110000-a6def9ce9fb122c9db1d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) 10V, Negative-QTOF	splash10-0079-0020910000-6d952b7c7bfbacd63971	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) 20V, Negative-QTOF	splash10-052r-7062900000-e71427648522390f9666	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxygenistein 7-(6''-malonylglucoside) 40V, Negative-QTOF	splash10-0006-9130000000-054e084c0139ea08b3e8	2021-09-24	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

FDB018785

KNApSAcK ID

C00019704

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

131752588

PDB ID

Not Available

ChEBI ID

175967

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.. .

Showing metabocard for 2'-Hydroxygenistein 7-(6''-malonylglucoside) (HMDB0039247)

MOL for HMDB0039247 (2'-Hydroxygenistein 7-(6''-malonylglucoside))

3D MOL for HMDB0039247 (2'-Hydroxygenistein 7-(6''-malonylglucoside))

3D SDF for HMDB0039247 (2'-Hydroxygenistein 7-(6''-malonylglucoside))

3D-SDF for HMDB0039247 (2'-Hydroxygenistein 7-(6''-malonylglucoside))

PDB for HMDB0039247 (2'-Hydroxygenistein 7-(6''-malonylglucoside))

3D PDB for HMDB0039247 (2'-Hydroxygenistein 7-(6''-malonylglucoside))

SMILES for HMDB0039247 (2'-Hydroxygenistein 7-(6''-malonylglucoside))

INCHI for HMDB0039247 (2'-Hydroxygenistein 7-(6''-malonylglucoside))

Structure for HMDB0039247 (2'-Hydroxygenistein 7-(6''-malonylglucoside))

3D Structure for HMDB0039247 (2'-Hydroxygenistein 7-(6''-malonylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra