Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:46:04 UTC

Update Date

2022-03-07 02:53:56 UTC

HMDB ID

HMDB0033992

Secondary Accession Numbers

HMDB33992

Metabolite Identification

Common Name

Daidzein 4',7-diglucoside

Description

Daidzein 4',7-diglucoside 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. Daidzein 4',7-diglucoside has been detected, but not quantified in, adzuki beans (Vigna angularis) and pulses. This could make daidzein 4',7-diglucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Daidzein 4',7-diglucoside.

Structure

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

  Mrv0541 05061307292D          

 41 45  0  0  0  0            999 V2000
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 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
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
 11  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13  7  2  0  0  0  0
 14  6  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16  7  1  0  0  0  0
 16 14  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28  8  1  0  0  0  0
 29  9  1  0  0  0  0
 30 19  2  0  0  0  0
 31 20  1  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 24  1  0  0  0  0
 36 25  1  0  0  0  0
 37 10  1  0  0  0  0
 37 16  1  0  0  0  0
 38 12  1  0  0  0  0
 38 26  1  0  0  0  0
 39 13  1  0  0  0  0
 39 27  1  0  0  0  0
 40 17  1  0  0  0  0
 40 26  1  0  0  0  0
 41 18  1  0  0  0  0
 41 27  1  0  0  0  0
M  END

HMDB0033992
     RDKit          3D
Daidzein 4',7-diglucoside
 71 75  0  0  0  0  0  0  0  0999 V2000
   -0.2366   -1.6647   -1.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   -0.5274   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    0.3158   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760   -0.0900   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180    0.1608    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311   -0.2354   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416   -0.8991   -1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9016   -1.2999   -1.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0306   -1.0775   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5811   -2.3083   -0.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3798   -2.0693    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5248   -1.9101    1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7744   -3.0628    2.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3581   -0.9565    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0605    0.0543    1.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3854   -0.3713   -0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4304   -0.9486   -1.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1615   -0.4639   -1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7604    0.7780   -2.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -1.1527   -2.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -0.7606   -1.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925    1.5408    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555    1.8907    0.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736    1.0849    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    1.4874    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3787    0.6864    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6300    1.1692    0.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8078    0.5170   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4598   -0.1098    0.9988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6300    0.4008    1.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3829    1.3776    2.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5442    1.9245    3.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6098    0.8961    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1465    2.1415    0.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0232    0.9918   -0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9302   -0.3145   -1.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6410    1.5185   -0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0722    1.6684   -2.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0970   -0.5425   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117   -0.9956   -0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623   -0.1537   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556    0.6862    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623    0.0192    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8421   -0.4043   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9444   -3.0355    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -1.0769    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1376   -1.7400    2.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019   -2.9046    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3814   -1.3112    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7840    0.7192    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6754    0.7211   -0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1284   -1.8344   -1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2786   -1.1241   -2.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8842    0.6455   -2.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8225   -1.6836   -3.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4814   -0.9690   -2.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259    2.2117    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275    2.4549    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5637   -0.2897   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1517   -0.4725    1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8350    0.9207    3.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7226    2.1987    2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8600    1.3569    3.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5036    0.2282    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4646    2.8241    0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6581    1.6444   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1792   -0.3696   -2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6044    2.5290   -0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7319    2.5846   -2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8928   -1.2479   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   -1.9716   -1.2448 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  2  0
  5  6  1  0
  6  7  2  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
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
  3 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 26 39  2  0
 39 40  1  0
 40 41  2  0
 41  2  1  0
 21  4  1  0
 41 24  1  0
 18  9  1  0
 37 28  1  0
  5 42  1  0
  6 43  1  0
  9 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 25 58  1  0
 28 59  1  0
 30 60  1  0
 31 61  1  0
 31 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
 35 66  1  0
 36 67  1  0
 37 68  1  0
 38 69  1  0
 39 70  1  0
 40 71  1  0
M  END

  Mrv0541 05061307292D          

 41 45  0  0  0  0            999 V2000
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 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
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
 11  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13  7  2  0  0  0  0
 14  6  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16  7  1  0  0  0  0
 16 14  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28  8  1  0  0  0  0
 29  9  1  0  0  0  0
 30 19  2  0  0  0  0
 31 20  1  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 24  1  0  0  0  0
 36 25  1  0  0  0  0
 37 10  1  0  0  0  0
 37 16  1  0  0  0  0
 38 12  1  0  0  0  0
 38 26  1  0  0  0  0
 39 13  1  0  0  0  0
 39 27  1  0  0  0  0
 40 17  1  0  0  0  0
 40 26  1  0  0  0  0
 41 18  1  0  0  0  0
 41 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033992

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC=C(C=C2)C2=COC3=C(C=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C2=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O14/c28-8-17-20(31)22(33)24(35)26(40-17)38-12-3-1-11(2-4-12)15-10-37-16-7-13(5-6-14(16)19(15)30)39-27-25(36)23(34)21(32)18(9-29)41-27/h1-7,10,17-18,20-29,31-36H,8-9H2

> <INCHI_KEY>
VWEWSCDQMVNOJP-UHFFFAOYSA-N

> <FORMULA>
C27H30O14

> <MOLECULAR_WEIGHT>
578.5187

> <EXACT_MASS>
578.163555668

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
57.01459697546848

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-1.8056984753333327

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.421312052586376

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.89911089704503

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686506

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999995

> <JCHEM_REFRACTIVITY>
133.99079999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033992
     RDKit          3D
Daidzein 4',7-diglucoside
 71 75  0  0  0  0  0  0  0  0999 V2000
   -0.2366   -1.6647   -1.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   -0.5274   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    0.3158   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760   -0.0900   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180    0.1608    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311   -0.2354   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416   -0.8991   -1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9016   -1.2999   -1.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0306   -1.0775   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5811   -2.3083   -0.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3798   -2.0693    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5248   -1.9101    1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7744   -3.0628    2.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3581   -0.9565    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0605    0.0543    1.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3854   -0.3713   -0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4304   -0.9486   -1.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1615   -0.4639   -1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7604    0.7780   -2.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -1.1527   -2.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -0.7606   -1.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925    1.5408    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555    1.8907    0.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736    1.0849    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    1.4874    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3787    0.6864    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6300    1.1692    0.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8078    0.5170   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4598   -0.1098    0.9988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6300    0.4008    1.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3829    1.3776    2.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5442    1.9245    3.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6098    0.8961    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1465    2.1415    0.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0232    0.9918   -0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9302   -0.3145   -1.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6410    1.5185   -0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0722    1.6684   -2.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0970   -0.5425   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117   -0.9956   -0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623   -0.1537   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556    0.6862    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623    0.0192    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8421   -0.4043   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9444   -3.0355    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -1.0769    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1376   -1.7400    2.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019   -2.9046    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3814   -1.3112    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7840    0.7192    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6754    0.7211   -0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1284   -1.8344   -1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2786   -1.1241   -2.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8842    0.6455   -2.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8225   -1.6836   -3.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4814   -0.9690   -2.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259    2.2117    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275    2.4549    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5637   -0.2897   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1517   -0.4725    1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8350    0.9207    3.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7226    2.1987    2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8600    1.3569    3.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5036    0.2282    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4646    2.8241    0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6581    1.6444   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1792   -0.3696   -2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6044    2.5290   -0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7319    2.5846   -2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8928   -1.2479   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   -1.9716   -1.2448 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  2  0
  5  6  1  0
  6  7  2  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
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
  3 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 26 39  2  0
 39 40  1  0
 40 41  2  0
 41  2  1  0
 21  4  1  0
 41 24  1  0
 18  9  1  0
 37 28  1  0
  5 42  1  0
  6 43  1  0
  9 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 25 58  1  0
 28 59  1  0
 30 60  1  0
 31 61  1  0
 31 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
 35 66  1  0
 36 67  1  0
 37 68  1  0
 38 69  1  0
 39 70  1  0
 40 71  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       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   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      14.671  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.671  13.090   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   1.540   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      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    3   11                                                       
CONECT    2    4   11                                                       
CONECT    3    1   12                                                       
CONECT    4    2   12                                                       
CONECT    5    6   13                                                       
CONECT    6    5   14                                                       
CONECT    7   13   16                                                       
CONECT    8   17   28                                                       
CONECT    9   18   29                                                       
CONECT   10   15   37                                                       
CONECT   11    1    2   15                                                  
CONECT   12    3    4   38                                                  
CONECT   13    5    7   39                                                  
CONECT   14    6   16   19                                                  
CONECT   15   10   11   19                                                  
CONECT   16    7   14   37                                                  
CONECT   17    8   20   40                                                  
CONECT   18    9   21   41                                                  
CONECT   19   14   15   30                                                  
CONECT   20   17   22   31                                                  
CONECT   21   18   23   32                                                  
CONECT   22   20   24   33                                                  
CONECT   23   21   25   34                                                  
CONECT   24   22   26   35                                                  
CONECT   25   23   27   36                                                  
CONECT   26   24   38   40                                                  
CONECT   27   25   39   41                                                  
CONECT   28    8                                                            
CONECT   29    9                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   25                                                            
CONECT   37   10   16                                                       
CONECT   38   12   26                                                       
CONECT   39   13   27                                                       
CONECT   40   17   26                                                       
CONECT   41   18   27                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0033992
HETATM    1  O1  UNL     1      -0.237  -1.665  -1.287  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.438  -0.527  -0.792  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.612   0.316  -0.516  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.976  -0.090  -0.798  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.018   0.161   0.064  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.331  -0.235  -0.215  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.642  -0.899  -1.372  1.00  0.00           C  
HETATM    8  O2  UNL     1       5.902  -1.300  -1.680  1.00  0.00           O  
HETATM    9  C7  UNL     1       7.031  -1.077  -0.923  1.00  0.00           C  
HETATM   10  O3  UNL     1       7.581  -2.308  -0.463  1.00  0.00           O  
HETATM   11  C8  UNL     1       8.380  -2.069   0.619  1.00  0.00           C  
HETATM   12  C9  UNL     1       7.525  -1.910   1.849  1.00  0.00           C  
HETATM   13  O4  UNL     1       6.774  -3.063   2.101  1.00  0.00           O  
HETATM   14  C10 UNL     1       9.358  -0.957   0.437  1.00  0.00           C  
HETATM   15  O5  UNL     1       9.061   0.054   1.346  1.00  0.00           O  
HETATM   16  C11 UNL     1       9.385  -0.371  -0.935  1.00  0.00           C  
HETATM   17  O6  UNL     1      10.430  -0.949  -1.698  1.00  0.00           O  
HETATM   18  C12 UNL     1       8.162  -0.464  -1.750  1.00  0.00           C  
HETATM   19  O7  UNL     1       7.760   0.778  -2.260  1.00  0.00           O  
HETATM   20  C13 UNL     1       3.573  -1.153  -2.249  1.00  0.00           C  
HETATM   21  C14 UNL     1       2.300  -0.761  -1.964  1.00  0.00           C  
HETATM   22  C15 UNL     1       0.293   1.541   0.028  1.00  0.00           C  
HETATM   23  O8  UNL     1      -0.956   1.891   0.271  1.00  0.00           O  
HETATM   24  C16 UNL     1      -1.974   1.085   0.008  1.00  0.00           C  
HETATM   25  C17 UNL     1      -3.250   1.487   0.273  1.00  0.00           C  
HETATM   26  C18 UNL     1      -4.379   0.686   0.015  1.00  0.00           C  
HETATM   27  O9  UNL     1      -5.630   1.169   0.316  1.00  0.00           O  
HETATM   28  C19 UNL     1      -6.808   0.517  -0.016  1.00  0.00           C  
HETATM   29  O10 UNL     1      -7.460  -0.110   0.999  1.00  0.00           O  
HETATM   30  C20 UNL     1      -8.630   0.401   1.462  1.00  0.00           C  
HETATM   31  C21 UNL     1      -8.383   1.378   2.592  1.00  0.00           C  
HETATM   32  O11 UNL     1      -9.544   1.925   3.101  1.00  0.00           O  
HETATM   33  C22 UNL     1      -9.610   0.896   0.454  1.00  0.00           C  
HETATM   34  O12 UNL     1     -10.146   2.142   0.761  1.00  0.00           O  
HETATM   35  C23 UNL     1      -9.023   0.992  -0.959  1.00  0.00           C  
HETATM   36  O13 UNL     1      -8.930  -0.314  -1.441  1.00  0.00           O  
HETATM   37  C24 UNL     1      -7.641   1.519  -0.798  1.00  0.00           C  
HETATM   38  O14 UNL     1      -7.072   1.668  -2.061  1.00  0.00           O  
HETATM   39  C25 UNL     1      -4.097  -0.542  -0.529  1.00  0.00           C  
HETATM   40  C26 UNL     1      -2.812  -0.996  -0.816  1.00  0.00           C  
HETATM   41  C27 UNL     1      -1.762  -0.154  -0.533  1.00  0.00           C  
HETATM   42  H1  UNL     1       2.756   0.686   0.982  1.00  0.00           H  
HETATM   43  H2  UNL     1       5.062   0.019   0.545  1.00  0.00           H  
HETATM   44  H3  UNL     1       6.842  -0.404  -0.095  1.00  0.00           H  
HETATM   45  H4  UNL     1       8.944  -3.036   0.804  1.00  0.00           H  
HETATM   46  H5  UNL     1       6.807  -1.077   1.794  1.00  0.00           H  
HETATM   47  H6  UNL     1       8.138  -1.740   2.764  1.00  0.00           H  
HETATM   48  H7  UNL     1       5.802  -2.905   2.144  1.00  0.00           H  
HETATM   49  H8  UNL     1      10.381  -1.311   0.687  1.00  0.00           H  
HETATM   50  H9  UNL     1       9.784   0.719   1.447  1.00  0.00           H  
HETATM   51  H10 UNL     1       9.675   0.721  -0.874  1.00  0.00           H  
HETATM   52  H11 UNL     1      10.128  -1.834  -1.990  1.00  0.00           H  
HETATM   53  H12 UNL     1       8.279  -1.124  -2.655  1.00  0.00           H  
HETATM   54  H13 UNL     1       6.884   0.645  -2.674  1.00  0.00           H  
HETATM   55  H14 UNL     1       3.822  -1.684  -3.171  1.00  0.00           H  
HETATM   56  H15 UNL     1       1.481  -0.969  -2.671  1.00  0.00           H  
HETATM   57  H16 UNL     1       1.126   2.212   0.248  1.00  0.00           H  
HETATM   58  H17 UNL     1      -3.427   2.455   0.699  1.00  0.00           H  
HETATM   59  H18 UNL     1      -6.564  -0.290  -0.764  1.00  0.00           H  
HETATM   60  H19 UNL     1      -9.152  -0.473   1.976  1.00  0.00           H  
HETATM   61  H20 UNL     1      -7.835   0.921   3.439  1.00  0.00           H  
HETATM   62  H21 UNL     1      -7.723   2.199   2.206  1.00  0.00           H  
HETATM   63  H22 UNL     1      -9.860   1.357   3.845  1.00  0.00           H  
HETATM   64  H23 UNL     1     -10.504   0.228   0.337  1.00  0.00           H  
HETATM   65  H24 UNL     1      -9.465   2.824   0.935  1.00  0.00           H  
HETATM   66  H25 UNL     1      -9.658   1.644  -1.587  1.00  0.00           H  
HETATM   67  H26 UNL     1      -9.179  -0.370  -2.406  1.00  0.00           H  
HETATM   68  H27 UNL     1      -7.604   2.529  -0.326  1.00  0.00           H  
HETATM   69  H28 UNL     1      -6.732   2.585  -2.233  1.00  0.00           H  
HETATM   70  H29 UNL     1      -4.893  -1.248  -0.762  1.00  0.00           H  
HETATM   71  H30 UNL     1      -2.628  -1.972  -1.245  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   41
CONECT    3    4   22   22
CONECT    4    5    5   21
CONECT    5    6   42
CONECT    6    7    7   43
CONECT    7    8   20
CONECT    8    9
CONECT    9   10   18   44
CONECT   10   11
CONECT   11   12   14   45
CONECT   12   13   46   47
CONECT   13   48
CONECT   14   15   16   49
CONECT   15   50
CONECT   16   17   18   51
CONECT   17   52
CONECT   18   19   53
CONECT   19   54
CONECT   20   21   21   55
CONECT   21   56
CONECT   22   23   57
CONECT   23   24
CONECT   24   25   25   41
CONECT   25   26   58
CONECT   26   27   39   39
CONECT   27   28
CONECT   28   29   37   59
CONECT   29   30
CONECT   30   31   33   60
CONECT   31   32   61   62
CONECT   32   63
CONECT   33   34   35   64
CONECT   34   65
CONECT   35   36   37   66
CONECT   36   67
CONECT   37   38   68
CONECT   38   69
CONECT   39   40   70
CONECT   40   41   41   71
END

HMDB0033992
     RDKit          3D
Daidzein 4',7-diglucoside
 71 75  0  0  0  0  0  0  0  0999 V2000
   -0.2366   -1.6647   -1.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   -0.5274   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    0.3158   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760   -0.0900   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180    0.1608    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311   -0.2354   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416   -0.8991   -1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9016   -1.2999   -1.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0306   -1.0775   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5811   -2.3083   -0.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3798   -2.0693    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5248   -1.9101    1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7744   -3.0628    2.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3581   -0.9565    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0605    0.0543    1.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3854   -0.3713   -0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4304   -0.9486   -1.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1615   -0.4639   -1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7604    0.7780   -2.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -1.1527   -2.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -0.7606   -1.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925    1.5408    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555    1.8907    0.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736    1.0849    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    1.4874    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3787    0.6864    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6300    1.1692    0.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8078    0.5170   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4598   -0.1098    0.9988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6300    0.4008    1.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3829    1.3776    2.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5442    1.9245    3.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6098    0.8961    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1465    2.1415    0.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0232    0.9918   -0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9302   -0.3145   -1.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6410    1.5185   -0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0722    1.6684   -2.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0970   -0.5425   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117   -0.9956   -0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623   -0.1537   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556    0.6862    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623    0.0192    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8421   -0.4043   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9444   -3.0355    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -1.0769    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1376   -1.7400    2.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019   -2.9046    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3814   -1.3112    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7840    0.7192    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6754    0.7211   -0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1284   -1.8344   -1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2786   -1.1241   -2.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8842    0.6455   -2.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8225   -1.6836   -3.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4814   -0.9690   -2.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259    2.2117    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275    2.4549    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5637   -0.2897   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1517   -0.4725    1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8350    0.9207    3.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7226    2.1987    2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8600    1.3569    3.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5036    0.2282    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4646    2.8241    0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6581    1.6444   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1792   -0.3696   -2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6044    2.5290   -0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7319    2.5846   -2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8928   -1.2479   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   -1.9716   -1.2448 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  2  0
  5  6  1  0
  6  7  2  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
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
  3 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 26 39  2  0
 39 40  1  0
 40 41  2  0
 41  2  1  0
 21  4  1  0
 41 24  1  0
 18  9  1  0
 37 28  1  0
  5 42  1  0
  6 43  1  0
  9 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 25 58  1  0
 28 59  1  0
 30 60  1  0
 31 61  1  0
 31 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
 35 66  1  0
 36 67  1  0
 37 68  1  0
 38 69  1  0
 39 70  1  0
 40 71  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Daidzein 7,4'-di-O-glucoside	HMDB
Daidzein-4,7-diglucoside	HMDB

Chemical Formula

C₂₇H₃₀O₁₄

Average Molecular Weight

578.5187

Monoisotopic Molecular Weight

578.163555668

IUPAC Name

7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

Traditional Name

7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

CAS Registry Number

53681-67-7

SMILES

OCC1OC(OC2=CC=C(C=C2)C2=COC3=C(C=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C2=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H30O14/c28-8-17-20(31)22(33)24(35)26(40-17)38-12-3-1-11(2-4-12)15-10-37-16-7-13(5-6-14(16)19(15)30)39-27-25(36)23(34)21(32)18(9-29)41-27/h1-7,10,17-18,20-29,31-36H,8-9H2

InChI Key

VWEWSCDQMVNOJP-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
Isoflavonoid-4p-o-glycoside
Isoflavone
Phenolic glycoside
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
Pyranone
Pyran
Monocyclic benzene moiety
Oxane
Benzenoid
Monosaccharide
Heteroaromatic compound
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033992)
Cytoplasm (HMDB: HMDB0033992)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033992)

Source

Exogenous

Exogenous (HMDB: HMDB0033992)

Food

Food (HMDB: HMDB0033992)

Pulse

Bean

Adzuki bean (FooDB: FOOD00198)

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0033992)
Fabaceae (HMDB: HMDB0033992)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033992)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	241 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	8927 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.36 g/L	ALOGPS
logP	-0.33	ALOGPS
logP	-1.8	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	225.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	133.99 m³·mol⁻¹	ChemAxon
Polarizability	57.01 Å³	ChemAxon
Number of Rings	5	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]+	231.346	31661259
DarkChem	[M-H]-	229.006	31661259
DeepCCS	[M+H]+	227.136	30932474
DeepCCS	[M-H]-	224.741	30932474
DeepCCS	[M-2H]-	257.626	30932474
DeepCCS	[M+Na]+	233.049	30932474
AllCCS	[M+H]+	226.8	32859911
AllCCS	[M+H-H2O]+	225.5	32859911
AllCCS	[M+NH4]+	228.0	32859911
AllCCS	[M+Na]+	228.3	32859911
AllCCS	[M-H]-	219.5	32859911
AllCCS	[M+Na-2H]-	221.5	32859911
AllCCS	[M+HCOO]-	223.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Daidzein 4',7-diglucoside	OCC1OC(OC2=CC=C(C=C2)C2=COC3=C(C=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C2=O)C(O)C(O)C1O	5034.2	Standard polar	33892256
Daidzein 4',7-diglucoside	OCC1OC(OC2=CC=C(C=C2)C2=COC3=C(C=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C2=O)C(O)C(O)C1O	5040.7	Standard non polar	33892256
Daidzein 4',7-diglucoside	OCC1OC(OC2=CC=C(C=C2)C2=COC3=C(C=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C2=O)C(O)C(O)C1O	5571.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Daidzein 4',7-diglucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC=C4C3=O)C=C2)C(O)C(O)C1O	5322.2	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,1TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4)=COC3=C2)C(O)C(O)C1O	5322.5	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,1TMS,isomer #3	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4)=COC3=C2)C(O)C1O	5323.7	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4)=COC3=C2)C1O	5317.0	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,1TMS,isomer #5	C[Si](C)(C)OC1C(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4)=COC3=C2)OC(CO)C(O)C1O	5330.5	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,1TMS,isomer #6	C[Si](C)(C)OC1C(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC=C4C3=O)C=C2)OC(CO)C(O)C1O	5328.1	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,1TMS,isomer #7	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC=C4C3=O)C=C2)C1O	5316.9	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,1TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC=C4C3=O)C=C2)C(O)C1O	5324.1	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)=CC=C4C3=O)C=C2)C(O)C(O)C1O	5206.4	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O	5197.1	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	5222.1	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	5209.0	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	5215.2	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TMS,isomer #14	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)=CC=C4C3=O)C=C2)C(O)C1O	5185.1	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C=C4)=COC3=C2)C(O)C1O	5165.1	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TMS,isomer #16	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C1O	5188.6	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TMS,isomer #17	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C1O	5204.1	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TMS,isomer #18	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4)=COC3=C2)C(O)C1O[Si](C)(C)C	5192.6	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TMS,isomer #19	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)=CC=C4C3=O)C=C2)C(O)C1O	5169.9	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)=CC=C4C3=O)C=C2)C(O)C(O)C1O	5186.8	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TMS,isomer #20	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)=CC=C4C3=O)C=C2)C1O	5146.1	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TMS,isomer #21	C[Si](C)(C)OC1C(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)=CC=C4C3=O)C=C2)OC(CO)C(O)C1O	5169.8	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TMS,isomer #22	C[Si](C)(C)OC1C(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4)=COC3=C2)OC(CO)C(O)C1O[Si](C)(C)C	5216.2	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TMS,isomer #23	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O)C1O	5194.0	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TMS,isomer #24	C[Si](C)(C)OC1C(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C=C4)=COC3=C2)OC(CO)C(O)C1O	5171.1	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TMS,isomer #25	C[Si](C)(C)OC1C(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)OC(CO)C(O)C1O	5203.8	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TMS,isomer #26	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)C1O	5199.9	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TMS,isomer #27	C[Si](C)(C)OC1C(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC=C4C3=O)C=C2)OC(CO)C(O)C1O[Si](C)(C)C	5212.2	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TMS,isomer #28	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC=C4C3=O)C=C2)C(O)C1O[Si](C)(C)C	5189.2	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)=CC=C4C3=O)C=C2)C(O)C(O)C1O	5182.5	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O)C(O)C1O	5198.9	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O)C1O	5219.5	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC=C4C3=O)C=C2)C(O)C(O[Si](C)(C)C)C1O	5206.1	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC=C4C3=O)C=C2)C(O)C(O)C1O[Si](C)(C)C	5215.2	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C=C4)=COC3=C2)C(O)C(O)C1O	5187.9	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C=C4)=COC3=C2)C(O)C(O)C1O	5180.1	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)=CC=C4C3=O)C=C2)C(O)C(O)C1O	5052.0	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)=CC=C4C3=O)C=C2)C(O)C(O[Si](C)(C)C)C1O	5032.4	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)=CC=C4C3=O)C=C2)C(O)C(O)C1O[Si](C)(C)C	5063.4	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O)C(O)C1O	5066.8	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O)C1O	5052.8	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)=CC=C4C3=O)C=C2)C(O)C(O[Si](C)(C)C)C1O	5001.5	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)=CC=C4C3=O)C=C2)C(O)C(O)C1O[Si](C)(C)C	5040.2	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O)C1O	5099.6	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O)C(O[Si](C)(C)C)C1O	5050.8	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O)C(O)C1O[Si](C)(C)C	5082.4	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5081.2	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)=CC=C4C3=O)C=C2)C(O)C(O)C1O	5039.0	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5106.5	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC=C4C3=O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5060.4	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #22	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C4)=COC3=C2)C(O)C(O)C1O	5030.5	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #23	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O	5055.6	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	5082.9	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #25	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	5038.2	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #26	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	5061.4	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #27	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O	5064.6	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #28	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	5054.0	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #29	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	5002.4	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O)C(O)C1O	5071.8	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #30	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	5033.7	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #31	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	5100.6	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #32	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	5048.6	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #33	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	5075.3	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #34	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5083.5	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #35	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5110.6	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #36	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5062.1	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #37	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)=CC=C4C3=O)C=C2)C(O)C1O	5045.1	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #38	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O)C1O	5078.7	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #39	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C1O	5073.4	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O	5069.2	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #40	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C4)=COC3=C2)C(O)C1O	5039.9	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #41	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C1O	5079.3	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #42	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C1O	5046.1	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #43	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)=CC=C4C3=O)C=C2)C1O	5011.5	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #44	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C1O	5092.5	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #45	C[Si](C)(C)OC1C(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)=CC=C4C3=O)C=C2)OC(CO)C(O)C1O	5059.3	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #46	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5106.5	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #47	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O)C1O	5083.8	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #48	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)C1O	5044.3	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #49	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C4)=COC3=C2)C1O	5010.2	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C=C4)=COC3=C2)C(O)C(O)C1O	5036.4	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #50	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)C1O	5049.8	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #51	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4)=COC3=C2)C1O	5048.9	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #52	C[Si](C)(C)OC1C(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)OC(CO)C(O)C1O	5097.9	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #53	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)C1O	5093.7	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #54	C[Si](C)(C)OC1C(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C4)=COC3=C2)OC(CO)C(O)C1O	5061.8	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #55	C[Si](C)(C)OC1C(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4)=COC3=C2)OC(CO)C(O)C1O	5100.4	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #56	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5105.3	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C=C4)=COC3=C2)C(O)C(O)C1O	5052.0	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)=CC=C4C3=O)C=C2)C(O)C(O)C1O	5033.9	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O)C(O)C1O	5059.3	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O)C1O	5077.1	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)=CC=C4C3=O)C=C2)C(O)C(O)C1O	4934.2	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O)C1O	5011.3	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	4942.0	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	4980.7	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O	4989.7	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O	4957.5	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C4)=COC3=C2)C(O)C(O)C1O	4928.7	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O)C(O)C1O	4966.6	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O)C1O	4954.4	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)=CC=C4C3=O)C=C2)C(O)C(O[Si](C)(C)C)C1O	4879.9	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)=CC=C4C3=O)C=C2)C(O)C(O)C1O[Si](C)(C)C	4924.1	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O)C(O)C1O	4995.4	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O)C1O	4987.4	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O)C(O[Si](C)(C)C)C1O	4911.1	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #22	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O)C(O)C1O[Si](C)(C)C	4956.8	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #23	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4960.9	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4988.8	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #25	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)=CC=C4C3=O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4931.6	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #26	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O)C1O	4983.0	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #27	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O)C(O[Si](C)(C)C)C1O	4909.1	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #28	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O)C(O)C1O[Si](C)(C)C	4953.1	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #29	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4920.4	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O)C1O	4974.2	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #30	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4944.6	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #31	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)=CC=C4C3=O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4888.1	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #32	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4987.9	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #33	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5018.8	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #34	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4960.0	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #35	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5022.9	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #36	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O	4962.4	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #37	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	4955.3	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #38	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	4880.0	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #39	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	4918.1	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)=CC=C4C3=O)C=C2)C(O)C(O[Si](C)(C)C)C1O	4903.3	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #40	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	4987.9	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #41	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	4910.3	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #42	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	4949.9	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #43	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4966.2	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #44	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4996.1	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #45	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4938.5	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #46	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	4984.1	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #47	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	4909.1	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #48	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	4947.0	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #49	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4920.1	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)=CC=C4C3=O)C=C2)C(O)C(O)C1O[Si](C)(C)C	4939.3	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #50	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4947.2	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #51	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4889.1	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #52	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4986.5	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #53	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5018.2	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #54	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4959.6	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #55	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5027.0	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #56	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O)C1O	4979.1	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #57	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)C1O	4927.4	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #58	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)=CC=C4C3=O)C=C2)C(O)C1O[Si](C)(C)C	4897.3	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #59	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)C1O	4962.5	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O)C(O)C1O	4963.2	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #60	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C1O	4927.4	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #61	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C1O	4974.3	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #62	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C1O	4960.7	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #63	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C1O[Si](C)(C)C	4925.7	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #64	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)C1O	4934.1	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #65	C[Si](C)(C)OC1C(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)OC(CO)C(O)C1O	4993.3	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #66	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)C1O	4959.4	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #67	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)C(O)C1O[Si](C)(C)C	4924.7	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #68	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4)=COC3=C2)C1O	4933.9	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #69	C[Si](C)(C)OC1C(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)=CC=C4C3=O)C=C2)OC(CO)C(O)C1O[Si](C)(C)C	4956.3	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O)C1O	4940.0	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #70	C[Si](C)(C)OC1C(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C4)=COC3=C2)OC(CO)C(O)C1O	4995.3	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)=CC=C4C3=O)C=C2)C(O)C(O[Si](C)(C)C)C1O	4856.4	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	4909.4	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC=C4C3=O)C=C2)C(O)C(O)C1O	5545.5	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4)=COC3=C2)C(O)C(O)C1O	5545.8	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4)=COC3=C2)C(O)C1O	5575.9	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4)=COC3=C2)C1O	5581.3	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4)=COC3=C2)OC(CO)C(O)C1O	5580.1	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC=C4C3=O)C=C2)OC(CO)C(O)C1O	5578.8	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC=C4C3=O)C=C2)C1O	5580.9	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC=C4C3=O)C=C2)C(O)C1O	5576.2	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)=CC=C4C3=O)C=C2)C(O)C(O)C1O	5630.5	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O	5624.0	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5648.5	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5657.9	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5640.8	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)=CC=C4C3=O)C=C2)C(O)C1O	5628.6	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4)=COC3=C2)C(O)C1O	5625.1	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O)C1O	5618.8	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	5646.1	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4)=COC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	5634.1	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)=CC=C4C3=O)C=C2)C(O)C1O	5629.0	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)=CC=C4C3=O)C=C2)C(O)C(O)C1O	5629.2	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)=CC=C4C3=O)C=C2)C1O	5615.2	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)=CC=C4C3=O)C=C2)OC(CO)C(O)C1O	5612.2	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4)=COC3=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	5658.4	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)C(O)C1O	5622.4	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4)=COC3=C2)OC(CO)C(O)C1O	5612.0	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)OC(CO)C(O)C1O	5619.8	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O	5643.6	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC=C4C3=O)C=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	5655.6	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC=C4C3=O)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C	5630.1	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)=CC=C4C3=O)C=C2)C(O)C(O)C1O	5628.7	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)=CC=C4C3=O)C=C2)C(O)C(O)C1O	5625.0	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC=C4C3=O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5646.8	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC=C4C3=O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5656.0	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3=COC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC=C4C3=O)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5640.5	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C=C4)=COC3=C2)C(O)C(O)C1O	5629.5	Semi standard non polar	33892256
Daidzein 4',7-diglucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C=C4)=COC3=C2)C(O)C(O)C1O	5627.2	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 - Daidzein 4',7-diglucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-03y0-2400590000-e3a78281da2e0f0efe85	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein 4',7-diglucoside GC-MS (1 TMS) - 70eV, Positive	splash10-00m0-6820239000-b559c832f0259204ee69	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein 4',7-diglucoside GC-MS ("Daidzein 4',7-diglucoside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein 4',7-diglucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein 4',7-diglucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein 4',7-diglucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein 4',7-diglucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein 4',7-diglucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein 4',7-diglucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein 4',7-diglucoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein 4',7-diglucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein 4',7-diglucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein 4',7-diglucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein 4',7-diglucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein 4',7-diglucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein 4',7-diglucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein 4',7-diglucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein 4',7-diglucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein 4',7-diglucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein 4',7-diglucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein 4',7-diglucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein 4',7-diglucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein 4',7-diglucoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein 4',7-diglucoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein 4',7-diglucoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4',7-diglucoside 10V, Positive-QTOF	splash10-0292-0119860000-52eeb400ef80aec8072e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4',7-diglucoside 20V, Positive-QTOF	splash10-052b-1179400000-250b67c742fd643992e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4',7-diglucoside 40V, Positive-QTOF	splash10-052b-6698400000-295f6d2a04bb35364c36	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4',7-diglucoside 10V, Negative-QTOF	splash10-00or-0214790000-5aeda8fd7b0065ac6157	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4',7-diglucoside 20V, Negative-QTOF	splash10-014j-1229730000-1883012f6060a0af95ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4',7-diglucoside 40V, Negative-QTOF	splash10-0uxv-4292200000-db6f95621040d2d8798d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4',7-diglucoside 10V, Positive-QTOF	splash10-066s-0246940000-5c4e194132d56dea004b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4',7-diglucoside 20V, Positive-QTOF	splash10-066s-0223940000-24b96b23930223251a71	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4',7-diglucoside 40V, Positive-QTOF	splash10-056r-3000920000-e3e1b0b1c1400877649c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4',7-diglucoside 10V, Negative-QTOF	splash10-0udi-0290210000-fda2c81c9afb8bd4283a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4',7-diglucoside 20V, Negative-QTOF	splash10-014s-6215940000-87f09dc08e0658f176ad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4',7-diglucoside 40V, Negative-QTOF	splash10-0zfr-4092100000-74643acc5d1198b02ada	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB012226

KNApSAcK ID

C00010080

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

131751509

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1839671

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 Daidzein 4',7-diglucoside (HMDB0033992)

MOL for HMDB0033992 (Daidzein 4',7-diglucoside)

3D MOL for HMDB0033992 (Daidzein 4',7-diglucoside)

3D SDF for HMDB0033992 (Daidzein 4',7-diglucoside)

3D-SDF for HMDB0033992 (Daidzein 4',7-diglucoside)

PDB for HMDB0033992 (Daidzein 4',7-diglucoside)

3D PDB for HMDB0033992 (Daidzein 4',7-diglucoside)

SMILES for HMDB0033992 (Daidzein 4',7-diglucoside)

INCHI for HMDB0033992 (Daidzein 4',7-diglucoside)

Structure for HMDB0033992 (Daidzein 4',7-diglucoside)

3D Structure for HMDB0033992 (Daidzein 4',7-diglucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra