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

2012-09-12 00:04:51 UTC

Update Date

2022-03-07 02:55:53 UTC

HMDB ID

HMDB0038741

Secondary Accession Numbers

HMDB38741

Metabolite Identification

Common Name

Genistein 7-O-(2-p-coumaroylglucoside)

Description

Genistein 7-O-(2-p-coumaroylglucoside) 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. Genistein 7-O-(2-p-coumaroylglucoside) has been detected, but not quantified in, several different foods, such as teas (Camellia sinensis), red tea, herbal tea, green tea, and herbs and spices. This could make genistein 7-O-(2-p-coumaroylglucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Genistein 7-O-(2-p-coumaroylglucoside).

Structure

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

  Mrv0541 05061310372D          

 42 46  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    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
    2.8579    0.0000    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    0.8250    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    0.0000    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    0.8250    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
    3.5724    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
    2.1434    1.2375    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   -0.4125    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
    2.8579    2.4750    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    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
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    1.4289   -1.6500    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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  2  0  0  0  0
 15  1  2  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  2  0  0  0  0
 16  5  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 11  2  0  0  0  0
 19 12  1  0  0  0  0
 20 14  2  0  0  0  0
 20 16  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  2  0  0  0  0
 23 13  1  0  0  0  0
 24 10  1  0  0  0  0
 25 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27 23  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 13  1  0  0  0  0
 32 17  1  0  0  0  0
 33 18  1  0  0  0  0
 34 21  1  0  0  0  0
 35 24  2  0  0  0  0
 36 26  2  0  0  0  0
 37 27  1  0  0  0  0
 38 28  1  0  0  0  0
 39 14  1  0  0  0  0
 39 22  1  0  0  0  0
 40 19  1  0  0  0  0
 40 30  1  0  0  0  0
 41 23  1  0  0  0  0
 41 30  1  0  0  0  0
 42 24  1  0  0  0  0
 42 29  1  0  0  0  0
M  END

HMDB0038741
     RDKit          3D
Genistein 7-O-(2-p-coumaroylglucoside)
 68 72  0  0  0  0  0  0  0  0999 V2000
   -3.4953   -2.5968   -0.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167   -1.4381   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2513   -1.1106    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1134   -2.0279    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4551   -1.7762    1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2656   -2.8340    1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5454   -2.6489    1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0770   -1.3850    2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3730   -1.1910    2.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2778   -0.3226    1.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9947   -0.5172    1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1071   -0.3795   -0.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099   -0.4960   -1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116    0.3833   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    0.6957   -0.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215    0.4069   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213   -0.2784    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401   -0.5393    1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960   -1.2279    2.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132   -0.1314    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293   -0.3623    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364   -0.9888    1.7688 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4653    0.0769   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8364   -0.1809    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2285   -1.4201    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5374   -1.6487    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4691   -0.6142    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779   -0.8242    1.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0493    0.6126    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7429    0.8593    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1255    0.7567   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    0.9746   -1.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764    0.5597   -0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    0.8308   -1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097    1.4795    0.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    2.1258   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003    3.6176   -0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551    4.0723    0.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169    1.7054   -2.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    2.3033   -2.7722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914    0.2015   -2.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782   -0.2036   -3.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5829   -0.0838    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7646   -3.0540    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8369   -3.8392    1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1619   -3.4889    2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7648   -0.2880    2.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7071    0.6853    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4246    0.3529    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -1.5094   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -0.1654    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452   -0.6411    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488   -1.5547    2.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5259   -2.2536    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8788   -2.6090    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1852   -0.6906    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7842    1.4062    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4940    1.8427   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9618    1.0939   -1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736    1.3691   -2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013    2.0398   -0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862    3.7223   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357    4.1893   -1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235    3.5540    1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    2.0841   -3.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109    2.9370   -3.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6873   -0.1665   -3.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166    0.5494   -3.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 23 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 14 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 11  5  1  0
 41 13  1  0
 34 16  1  0
 33 20  1  0
 30 24  1  0
  3 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 13 50  1  0
 14 51  1  0
 17 52  1  0
 19 53  1  0
 25 54  1  0
 26 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 34 60  1  0
 36 61  1  0
 37 62  1  0
 37 63  1  0
 38 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
 42 68  1  0
M  END

  Mrv0541 05061310372D          

 42 46  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    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
    2.8579    0.0000    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    0.8250    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    0.0000    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    0.8250    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
    3.5724    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
    2.1434    1.2375    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   -0.4125    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
    2.8579    2.4750    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    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
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    1.4289   -1.6500    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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  2  0  0  0  0
 15  1  2  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  2  0  0  0  0
 16  5  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 11  2  0  0  0  0
 19 12  1  0  0  0  0
 20 14  2  0  0  0  0
 20 16  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  2  0  0  0  0
 23 13  1  0  0  0  0
 24 10  1  0  0  0  0
 25 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27 23  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 13  1  0  0  0  0
 32 17  1  0  0  0  0
 33 18  1  0  0  0  0
 34 21  1  0  0  0  0
 35 24  2  0  0  0  0
 36 26  2  0  0  0  0
 37 27  1  0  0  0  0
 38 28  1  0  0  0  0
 39 14  1  0  0  0  0
 39 22  1  0  0  0  0
 40 19  1  0  0  0  0
 40 30  1  0  0  0  0
 41 23  1  0  0  0  0
 41 30  1  0  0  0  0
 42 24  1  0  0  0  0
 42 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038741

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O12/c31-13-23-27(37)28(38)29(42-24(35)10-3-15-1-6-17(32)7-2-15)30(41-23)40-19-11-21(34)25-22(12-19)39-14-20(26(25)36)16-4-8-18(33)9-5-16/h1-12,14,23,27-34,37-38H,13H2/b10-3+

> <INCHI_KEY>
NRJJZSQAAJJXTJ-XCVCLJGOSA-N

> <FORMULA>
C30H26O12

> <MOLECULAR_WEIGHT>
578.5202

> <EXACT_MASS>
578.142426296

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
58.439408423751715

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-2-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
3.539129692666666

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.953709468782954

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.319043593293879

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092991485716

> <JCHEM_POLAR_SURFACE_AREA>
192.43999999999994

> <JCHEM_REFRACTIVITY>
145.3759

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-2-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038741
     RDKit          3D
Genistein 7-O-(2-p-coumaroylglucoside)
 68 72  0  0  0  0  0  0  0  0999 V2000
   -3.4953   -2.5968   -0.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167   -1.4381   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2513   -1.1106    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1134   -2.0279    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4551   -1.7762    1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2656   -2.8340    1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5454   -2.6489    1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0770   -1.3850    2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3730   -1.1910    2.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2778   -0.3226    1.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9947   -0.5172    1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1071   -0.3795   -0.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099   -0.4960   -1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116    0.3833   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    0.6957   -0.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215    0.4069   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213   -0.2784    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401   -0.5393    1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960   -1.2279    2.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132   -0.1314    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293   -0.3623    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364   -0.9888    1.7688 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4653    0.0769   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8364   -0.1809    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2285   -1.4201    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5374   -1.6487    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4691   -0.6142    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779   -0.8242    1.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0493    0.6126    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7429    0.8593    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1255    0.7567   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    0.9746   -1.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764    0.5597   -0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    0.8308   -1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097    1.4795    0.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    2.1258   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003    3.6176   -0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551    4.0723    0.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169    1.7054   -2.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    2.3033   -2.7722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914    0.2015   -2.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782   -0.2036   -3.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5829   -0.0838    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7646   -3.0540    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8369   -3.8392    1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1619   -3.4889    2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7648   -0.2880    2.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7071    0.6853    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4246    0.3529    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -1.5094   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -0.1654    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452   -0.6411    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488   -1.5547    2.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5259   -2.2536    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8788   -2.6090    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1852   -0.6906    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7842    1.4062    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4940    1.8427   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9618    1.0939   -1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736    1.3691   -2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013    2.0398   -0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862    3.7223   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357    4.1893   -1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235    3.5540    1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    2.0841   -3.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109    2.9370   -3.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6873   -0.1665   -3.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166    0.5494   -3.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 23 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 14 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 11  5  1  0
 41 13  1  0
 34 16  1  0
 33 20  1  0
 30 24  1  0
  3 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 13 50  1  0
 14 51  1  0
 17 52  1  0
 19 53  1  0
 25 54  1  0
 26 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 34 60  1  0
 36 61  1  0
 37 62  1  0
 37 63  1  0
 38 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
 42 68  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  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   2.310   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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   1.540   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
HETATM   42  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    6   15                                                       
CONECT    2    7   15                                                       
CONECT    3   10   15                                                       
CONECT    4    8   16                                                       
CONECT    5    9   16                                                       
CONECT    6    1   17                                                       
CONECT    7    2   17                                                       
CONECT    8    4   18                                                       
CONECT    9    5   18                                                       
CONECT   10    3   24                                                       
CONECT   11   19   21                                                       
CONECT   12   19   22                                                       
CONECT   13   23   31                                                       
CONECT   14   20   39                                                       
CONECT   15    1    2    3                                                  
CONECT   16    4    5   20                                                  
CONECT   17    6    7   32                                                  
CONECT   18    8    9   33                                                  
CONECT   19   11   12   40                                                  
CONECT   20   14   16   26                                                  
CONECT   21   11   25   34                                                  
CONECT   22   12   25   39                                                  
CONECT   23   13   27   41                                                  
CONECT   24   10   35   42                                                  
CONECT   25   21   22   26                                                  
CONECT   26   20   25   36                                                  
CONECT   27   23   28   37                                                  
CONECT   28   27   29   38                                                  
CONECT   29   28   30   42                                                  
CONECT   30   29   40   41                                                  
CONECT   31   13                                                            
CONECT   32   17                                                            
CONECT   33   18                                                            
CONECT   34   21                                                            
CONECT   35   24                                                            
CONECT   36   26                                                            
CONECT   37   27                                                            
CONECT   38   28                                                            
CONECT   39   14   22                                                       
CONECT   40   19   30                                                       
CONECT   41   23   30                                                       
CONECT   42   24   29                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0038741
HETATM    1  O1  UNL     1      -3.495  -2.597  -0.425  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.917  -1.438  -0.322  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.251  -1.111   0.177  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.113  -2.028   0.557  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.455  -1.776   1.062  1.00  0.00           C  
HETATM    6  C5  UNL     1      -8.266  -2.834   1.431  1.00  0.00           C  
HETATM    7  C6  UNL     1      -9.545  -2.649   1.914  1.00  0.00           C  
HETATM    8  C7  UNL     1     -10.077  -1.385   2.052  1.00  0.00           C  
HETATM    9  O2  UNL     1     -11.373  -1.191   2.541  1.00  0.00           O  
HETATM   10  C8  UNL     1      -9.278  -0.323   1.687  1.00  0.00           C  
HETATM   11  C9  UNL     1      -7.995  -0.517   1.203  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.107  -0.380  -0.689  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.810  -0.496  -1.185  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.912   0.383  -0.294  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.275   0.696  -0.886  1.00  0.00           O  
HETATM   16  C12 UNL     1       1.522   0.407  -0.446  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.721  -0.278   0.727  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.040  -0.539   1.115  1.00  0.00           C  
HETATM   19  O5  UNL     1       3.296  -1.228   2.290  1.00  0.00           O  
HETATM   20  C15 UNL     1       4.113  -0.131   0.362  1.00  0.00           C  
HETATM   21  C16 UNL     1       5.429  -0.362   0.698  1.00  0.00           C  
HETATM   22  O6  UNL     1       5.636  -0.989   1.769  1.00  0.00           O  
HETATM   23  C17 UNL     1       6.465   0.077  -0.107  1.00  0.00           C  
HETATM   24  C18 UNL     1       7.836  -0.181   0.272  1.00  0.00           C  
HETATM   25  C19 UNL     1       8.228  -1.420   0.730  1.00  0.00           C  
HETATM   26  C20 UNL     1       9.537  -1.649   1.087  1.00  0.00           C  
HETATM   27  C21 UNL     1      10.469  -0.614   0.982  1.00  0.00           C  
HETATM   28  O7  UNL     1      11.778  -0.824   1.333  1.00  0.00           O  
HETATM   29  C22 UNL     1      10.049   0.613   0.522  1.00  0.00           C  
HETATM   30  C23 UNL     1       8.743   0.859   0.160  1.00  0.00           C  
HETATM   31  C24 UNL     1       6.125   0.757  -1.264  1.00  0.00           C  
HETATM   32  O8  UNL     1       4.877   0.975  -1.581  1.00  0.00           O  
HETATM   33  C25 UNL     1       3.876   0.560  -0.819  1.00  0.00           C  
HETATM   34  C26 UNL     1       2.611   0.831  -1.227  1.00  0.00           C  
HETATM   35  O9  UNL     1      -1.710   1.479   0.030  1.00  0.00           O  
HETATM   36  C27 UNL     1      -2.275   2.126  -1.023  1.00  0.00           C  
HETATM   37  C28 UNL     1      -2.000   3.618  -0.866  1.00  0.00           C  
HETATM   38  O10 UNL     1      -2.555   4.072   0.328  1.00  0.00           O  
HETATM   39  C29 UNL     1      -1.817   1.705  -2.380  1.00  0.00           C  
HETATM   40  O11 UNL     1      -0.619   2.303  -2.772  1.00  0.00           O  
HETATM   41  C30 UNL     1      -1.791   0.202  -2.551  1.00  0.00           C  
HETATM   42  O12 UNL     1      -0.678  -0.204  -3.293  1.00  0.00           O  
HETATM   43  H1  UNL     1      -5.583  -0.084   0.253  1.00  0.00           H  
HETATM   44  H2  UNL     1      -5.765  -3.054   0.475  1.00  0.00           H  
HETATM   45  H3  UNL     1      -7.837  -3.839   1.319  1.00  0.00           H  
HETATM   46  H4  UNL     1     -10.162  -3.489   2.197  1.00  0.00           H  
HETATM   47  H5  UNL     1     -11.765  -0.288   2.644  1.00  0.00           H  
HETATM   48  H6  UNL     1      -9.707   0.685   1.798  1.00  0.00           H  
HETATM   49  H7  UNL     1      -7.425   0.353   0.937  1.00  0.00           H  
HETATM   50  H8  UNL     1      -1.426  -1.509  -1.281  1.00  0.00           H  
HETATM   51  H9  UNL     1      -0.769  -0.165   0.651  1.00  0.00           H  
HETATM   52  H10 UNL     1       0.945  -0.641   1.388  1.00  0.00           H  
HETATM   53  H11 UNL     1       2.549  -1.555   2.889  1.00  0.00           H  
HETATM   54  H12 UNL     1       7.526  -2.254   0.825  1.00  0.00           H  
HETATM   55  H13 UNL     1       9.879  -2.609   1.450  1.00  0.00           H  
HETATM   56  H14 UNL     1      12.185  -0.691   2.239  1.00  0.00           H  
HETATM   57  H15 UNL     1      10.784   1.406   0.445  1.00  0.00           H  
HETATM   58  H16 UNL     1       8.494   1.843  -0.189  1.00  0.00           H  
HETATM   59  H17 UNL     1       6.962   1.094  -1.884  1.00  0.00           H  
HETATM   60  H18 UNL     1       2.374   1.369  -2.144  1.00  0.00           H  
HETATM   61  H19 UNL     1      -3.401   2.040  -0.990  1.00  0.00           H  
HETATM   62  H20 UNL     1      -0.886   3.722  -0.736  1.00  0.00           H  
HETATM   63  H21 UNL     1      -2.336   4.189  -1.742  1.00  0.00           H  
HETATM   64  H22 UNL     1      -2.123   3.554   1.061  1.00  0.00           H  
HETATM   65  H23 UNL     1      -2.587   2.084  -3.114  1.00  0.00           H  
HETATM   66  H24 UNL     1      -0.711   2.937  -3.506  1.00  0.00           H  
HETATM   67  H25 UNL     1      -2.687  -0.166  -3.092  1.00  0.00           H  
HETATM   68  H26 UNL     1      -0.117   0.549  -3.586  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   43
CONECT    4    5   44
CONECT    5    6    6   11
CONECT    6    7   45
CONECT    7    8    8   46
CONECT    8    9   10
CONECT    9   47
CONECT   10   11   11   48
CONECT   11   49
CONECT   12   13
CONECT   13   14   41   50
CONECT   14   15   35   51
CONECT   15   16
CONECT   16   17   17   34
CONECT   17   18   52
CONECT   18   19   20   20
CONECT   19   53
CONECT   20   21   33
CONECT   21   22   22   23
CONECT   23   24   31   31
CONECT   24   25   25   30
CONECT   25   26   54
CONECT   26   27   27   55
CONECT   27   28   29
CONECT   28   56
CONECT   29   30   30   57
CONECT   30   58
CONECT   31   32   59
CONECT   32   33
CONECT   33   34   34
CONECT   34   60
CONECT   35   36
CONECT   36   37   39   61
CONECT   37   38   62   63
CONECT   38   64
CONECT   39   40   41   65
CONECT   40   66
CONECT   41   42   67
CONECT   42   68
END

HMDB0038741
     RDKit          3D
Genistein 7-O-(2-p-coumaroylglucoside)
 68 72  0  0  0  0  0  0  0  0999 V2000
   -3.4953   -2.5968   -0.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167   -1.4381   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2513   -1.1106    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1134   -2.0279    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4551   -1.7762    1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2656   -2.8340    1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5454   -2.6489    1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0770   -1.3850    2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3730   -1.1910    2.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2778   -0.3226    1.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9947   -0.5172    1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1071   -0.3795   -0.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099   -0.4960   -1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116    0.3833   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    0.6957   -0.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215    0.4069   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213   -0.2784    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401   -0.5393    1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960   -1.2279    2.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132   -0.1314    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293   -0.3623    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364   -0.9888    1.7688 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4653    0.0769   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8364   -0.1809    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2285   -1.4201    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5374   -1.6487    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4691   -0.6142    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779   -0.8242    1.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0493    0.6126    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7429    0.8593    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1255    0.7567   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    0.9746   -1.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764    0.5597   -0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    0.8308   -1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097    1.4795    0.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    2.1258   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003    3.6176   -0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551    4.0723    0.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169    1.7054   -2.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    2.3033   -2.7722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914    0.2015   -2.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782   -0.2036   -3.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5829   -0.0838    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7646   -3.0540    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8369   -3.8392    1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1619   -3.4889    2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7648   -0.2880    2.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7071    0.6853    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4246    0.3529    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -1.5094   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -0.1654    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452   -0.6411    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488   -1.5547    2.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5259   -2.2536    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8788   -2.6090    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1852   -0.6906    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7842    1.4062    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4940    1.8427   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9618    1.0939   -1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736    1.3691   -2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013    2.0398   -0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862    3.7223   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357    4.1893   -1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235    3.5540    1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    2.0841   -3.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109    2.9370   -3.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6873   -0.1665   -3.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166    0.5494   -3.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 23 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 14 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 11  5  1  0
 41 13  1  0
 34 16  1  0
 33 20  1  0
 30 24  1  0
  3 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 13 50  1  0
 14 51  1  0
 17 52  1  0
 19 53  1  0
 25 54  1  0
 26 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 34 60  1  0
 36 61  1  0
 37 62  1  0
 37 63  1  0
 38 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
 42 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Genistein 7-O-(2''-P-coumaroylglucoside)	HMDB
4,5-Dihydroxy-2-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₀H₂₆O₁₂

Average Molecular Weight

578.5202

Monoisotopic Molecular Weight

578.142426296

IUPAC Name

4,5-dihydroxy-2-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

4,5-dihydroxy-2-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

106915-84-8

SMILES

OCC1OC(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1O

InChI Identifier

InChI=1S/C30H26O12/c31-13-23-27(37)28(38)29(42-24(35)10-3-15-1-6-17(32)7-2-15)30(41-23)40-19-11-21(34)25-22(12-19)39-14-20(26(25)36)16-4-8-18(33)9-5-16/h1-12,14,23,27-34,37-38H,13H2/b10-3+

InChI Key

NRJJZSQAAJJXTJ-XCVCLJGOSA-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-7-o-glycoside
Isoflavonoid o-glycoside
Isoflavone
Hydroxyisoflavonoid
Phenolic glycoside
Coumaric acid ester
Cinnamic acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
1-benzopyran
Styrene
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Monosaccharide
Pyran
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038741)
Cell membrane (HMDB: HMDB0038741)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038741)

Source

Exogenous

Exogenous (HMDB: HMDB0038741)

Food

Food (HMDB: HMDB0038741)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0038741)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038741)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	250 - 252 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.083 g/L	ALOGPS
logP	2.88	ALOGPS
logP	3.54	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.32	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	145.38 m³·mol⁻¹	ChemAxon
Polarizability	58.44 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
DeepCCS	[M+H]+	227.204	30932474
DeepCCS	[M-H]-	225.309	30932474
DeepCCS	[M-2H]-	258.549	30932474
DeepCCS	[M+Na]+	232.945	30932474
AllCCS	[M+H]+	230.6	32859911
AllCCS	[M+H-H2O]+	229.2	32859911
AllCCS	[M+NH4]+	231.8	32859911
AllCCS	[M+Na]+	232.1	32859911
AllCCS	[M-H]-	222.1	32859911
AllCCS	[M+Na-2H]-	223.6	32859911
AllCCS	[M+HCOO]-	225.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Genistein 7-O-(2-p-coumaroylglucoside)	OCC1OC(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1O	7202.1	Standard polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside)	OCC1OC(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1O	5099.0	Standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside)	OCC1OC(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1O	5792.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Genistein 7-O-(2-p-coumaroylglucoside),1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	5665.5	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),1TMS,isomer #2	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2OC(=O)/C=C/C2=CC=C(O)C=C2)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO2	5648.7	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O)C4OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C=C1	5660.3	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=CC(O)=C4C(=O)C(C5=CC=C(O)C=C5)=COC4=C3)OC(CO)C(O)C2O)C=C1	5692.3	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C1OC(=O)/C=C/C1=CC=C(O)C=C1	5672.6	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),1TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	5648.4	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	5507.3	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C=C1	5466.0	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C=C1	5482.7	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=CC(O)=C4C(=O)C(C5=CC=C(O[Si](C)(C)C)C=C5)=COC4=C3)OC(CO)C(O)C2O)C=C1	5507.2	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),2TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=CC(O)=C4C(=O)C(C5=CC=C(O)C=C5)=COC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C=C1	5499.3	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=CC(O)=C4C(=O)C(C5=CC=C(O)C=C5)=COC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C=C1	5512.0	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),2TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O[Si](C)(C)C	5505.4	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	5506.5	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O	5533.5	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O	5539.9	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	5555.3	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),2TMS,isomer #6	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)/C=C/C2=CC=C(O)C=C2)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO2	5461.0	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),2TMS,isomer #7	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO2	5480.1	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(C5=CC=C(O)C=C5)=COC4=C3)OC(CO)C(O)C2O)C=C1	5509.8	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O)C4OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	5480.3	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	5347.8	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5433.0	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),3TMS,isomer #11	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO2	5322.5	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(C5=CC=C(O)C=C5)=COC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C=C1	5323.1	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	5309.1	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),3TMS,isomer #14	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(C5=CC=C(O)C=C5)=COC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C=C1	5331.4	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	5319.8	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(C5=CC=C(O[Si](C)(C)C)C=C5)=COC4=C3)OC(CO)C(O)C2O)C=C1	5326.1	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C=C1	5346.3	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=CC(O)=C4C(=O)C(C5=CC=C(O[Si](C)(C)C)C=C5)=COC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C=C1	5331.5	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=CC(O)=C4C(=O)C(C5=CC=C(O[Si](C)(C)C)C=C5)=COC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C=C1	5340.2	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O	5365.6	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=CC(O)=C4C(=O)C(C5=CC=C(O)C=C5)=COC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	5374.8	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O	5358.8	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	5398.4	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O	5365.3	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O	5378.2	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	5401.8	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C1O	5401.6	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O[Si](C)(C)C	5424.8	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O	5227.5	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5331.2	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),4TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(C5=CC=C(O)C=C5)=COC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	5201.2	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	5193.5	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(C5=CC=C(O[Si](C)(C)C)C=C5)=COC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C=C1	5182.3	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(C5=CC=C(O[Si](C)(C)C)C=C5)=COC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C=C1	5182.1	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=CC(O)=C4C(=O)C(C5=CC=C(O[Si](C)(C)C)C=C5)=COC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	5221.5	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O	5232.0	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	5261.6	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C1O	5232.2	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O[Si](C)(C)C	5265.7	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5296.2	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C1O	5254.5	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O[Si](C)(C)C	5279.4	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5316.1	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	5905.9	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2OC(=O)/C=C/C2=CC=C(O)C=C2)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO2	5867.1	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O)C4OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C=C1	5878.3	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=CC(O)=C4C(=O)C(C5=CC=C(O)C=C5)=COC4=C3)OC(CO)C(O)C2O)C=C1	5920.2	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C1OC(=O)/C=C/C1=CC=C(O)C=C1	5922.7	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	5905.4	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	5974.6	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C=C1	5950.1	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C=C1	5976.5	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=CC(O)=C4C(=O)C(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)=COC4=C3)OC(CO)C(O)C2O)C=C1	5991.1	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=CC(O)=C4C(=O)C(C5=CC=C(O)C=C5)=COC4=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	5995.6	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=CC(O)=C4C(=O)C(C5=CC=C(O)C=C5)=COC4=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	6021.5	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O[Si](C)(C)C(C)(C)C	5993.9	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	5980.8	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C1O	6021.5	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O	6016.5	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C	6018.9	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)/C=C/C2=CC=C(O)C=C2)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO2	5947.4	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)/C=C/C2=CC=C(O)C=C2)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO2	5970.8	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C(C5=CC=C(O)C=C5)=COC4=C3)OC(CO)C(O)C2O)C=C1	5994.6	Semi standard non polar	33892256
Genistein 7-O-(2-p-coumaroylglucoside),2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O)C4OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	5958.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xr-9542160000-476248340fae2c8cc3d5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) GC-MS (1 TMS) - 70eV, Positive	splash10-0g4r-3911103000-e926e82a88b24437ee8c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) GC-MS ("Genistein 7-O-(2-p-coumaroylglucoside),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) GC-MS (TMS_3_2) - 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 - Genistein 7-O-(2-p-coumaroylglucoside) 10V, Positive-QTOF	splash10-00di-0491450000-8ec3b5836fe18655a863	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) 20V, Positive-QTOF	splash10-00di-0290100000-2544de8acdb8f752c704	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) 40V, Positive-QTOF	splash10-00di-1490000000-ca740238a9bb082f5d26	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) 10V, Negative-QTOF	splash10-0400-1882790000-c272cceb092e166adc60	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) 20V, Negative-QTOF	splash10-02t9-0891210000-6e573a5600fc3b75fcd3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) 40V, Negative-QTOF	splash10-014i-2960000000-1879899ca53f89c93c46	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) 10V, Negative-QTOF	splash10-004i-0410290000-c449698efd45b0471ae6	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) 20V, Negative-QTOF	splash10-014i-1490220000-a205f86c530871b47597	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) 40V, Negative-QTOF	splash10-014i-0940010000-53dd09f5145e1ab69d29	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) 10V, Positive-QTOF	splash10-004j-0430090000-8cecad194e0305d9d3fc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) 20V, Positive-QTOF	splash10-0avj-1930140000-6cb66517936e1f70cc2e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 7-O-(2-p-coumaroylglucoside) 40V, Positive-QTOF	splash10-069c-8920030000-9b335b60f0206cb1a6e1	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018152

KNApSAcK ID

C00010164

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

131752444

PDB ID

Not Available

ChEBI ID

176129

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Genistein 7-O-(2-p-coumaroylglucoside) (HMDB0038741)

MOL for HMDB0038741 (Genistein 7-O-(2-p-coumaroylglucoside))

3D MOL for HMDB0038741 (Genistein 7-O-(2-p-coumaroylglucoside))

3D SDF for HMDB0038741 (Genistein 7-O-(2-p-coumaroylglucoside))

3D-SDF for HMDB0038741 (Genistein 7-O-(2-p-coumaroylglucoside))

PDB for HMDB0038741 (Genistein 7-O-(2-p-coumaroylglucoside))

3D PDB for HMDB0038741 (Genistein 7-O-(2-p-coumaroylglucoside))

SMILES for HMDB0038741 (Genistein 7-O-(2-p-coumaroylglucoside))

INCHI for HMDB0038741 (Genistein 7-O-(2-p-coumaroylglucoside))

Structure for HMDB0038741 (Genistein 7-O-(2-p-coumaroylglucoside))

3D Structure for HMDB0038741 (Genistein 7-O-(2-p-coumaroylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra