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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:04:47 UTC

Update Date

2022-03-07 02:55:53 UTC

HMDB ID

HMDB0038740

Secondary Accession Numbers

HMDB38740

Metabolite Identification

Common Name

Genistein 5-glucoside

Description

Genistein 5-glucoside 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 5-glucoside has been detected, but not quantified in, fruits and sour cherries (Prunus cerasus). This could make genistein 5-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Genistein 5-glucoside.

Structure

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


  Mrv0541 05061310372D          

 31 34  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
    1.4289    0.8250    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
    0.0000    5.7750    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
    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    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
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    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
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    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
    0.0000    2.4750    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
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  7  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 17  2  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29  8  1  0  0  0  0
 29 13  1  0  0  0  0
 30 14  1  0  0  0  0
 30 21  1  0  0  0  0
 31 15  1  0  0  0  0
 31 21  1  0  0  0  0
M  END

HMDB0038740
     RDKit          3D
Genistein 5-glucoside
 51 54  0  0  0  0  0  0  0  0999 V2000
    1.3321    0.2455    0.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637   -0.4715    1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563   -0.5429    2.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8348    0.2111    1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659    1.5387    1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6925    2.3524    1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9988    1.8232    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9845    2.5971    0.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1842    0.4624    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1023   -0.2900    1.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658   -1.3919    3.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482   -2.0849    3.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894   -2.0394    3.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805   -2.7966    3.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -2.7218    2.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545   -3.4746    3.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256   -1.9129    1.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8368   -1.1797    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145   -0.3680    0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834   -0.1161   -0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554   -0.4666   -2.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244    0.0688   -3.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   -0.8704   -4.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005   -0.2313   -5.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926    0.5014   -2.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195    0.8061   -3.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911    1.6266   -1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012    2.8296   -2.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779    1.3481   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3546    2.1864   -1.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949   -1.2292    1.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638    1.9761    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650    3.4014    0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6728    3.1167    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955    0.0752    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2613   -1.3343    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877   -1.4771    3.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450   -3.4180    4.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -4.4180    2.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954   -1.9085    1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629   -0.6933   -0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125    0.9745   -3.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249   -1.0742   -4.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013   -1.8116   -3.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509    0.6201   -5.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599   -0.3651   -2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0845    1.5838   -3.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5024    1.5786   -0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762    3.4832   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018    1.6443    0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061    1.6366   -1.4280 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
  7  9  1  0
  9 10  2  0
  3 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  2  0
 31  2  1  0
 10  4  1  0
 31 13  1  0
 29 20  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
M  END


  Mrv0541 05061310372D          

 31 34  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
    1.4289    0.8250    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
    0.0000    5.7750    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
    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    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
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    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
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    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
    0.0000    2.4750    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
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  7  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 17  2  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29  8  1  0  0  0  0
 29 13  1  0  0  0  0
 30 14  1  0  0  0  0
 30 21  1  0  0  0  0
 31 15  1  0  0  0  0
 31 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038740

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(=CO3)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-14-6-11(24)5-13-16(14)17(25)12(8-29-13)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2

> <INCHI_KEY>
TXLQONQJSWSJJX-UHFFFAOYSA-N

> <FORMULA>
C21H20O10

> <MOLECULAR_WEIGHT>
432.3775

> <EXACT_MASS>
432.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
41.570232595103285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.15880429633333332

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.9596098849911

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.49765287024718

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109234630952

> <JCHEM_POLAR_SURFACE_AREA>
166.13999999999996

> <JCHEM_REFRACTIVITY>
103.82729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038740
     RDKit          3D
Genistein 5-glucoside
 51 54  0  0  0  0  0  0  0  0999 V2000
    1.3321    0.2455    0.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637   -0.4715    1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563   -0.5429    2.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8348    0.2111    1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659    1.5387    1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6925    2.3524    1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9988    1.8232    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9845    2.5971    0.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1842    0.4624    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1023   -0.2900    1.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658   -1.3919    3.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482   -2.0849    3.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894   -2.0394    3.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805   -2.7966    3.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -2.7218    2.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545   -3.4746    3.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256   -1.9129    1.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8368   -1.1797    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145   -0.3680    0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834   -0.1161   -0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554   -0.4666   -2.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244    0.0688   -3.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   -0.8704   -4.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005   -0.2313   -5.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926    0.5014   -2.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195    0.8061   -3.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911    1.6266   -1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012    2.8296   -2.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779    1.3481   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3546    2.1864   -1.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949   -1.2292    1.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638    1.9761    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650    3.4014    0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6728    3.1167    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955    0.0752    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2613   -1.3343    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877   -1.4771    3.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450   -3.4180    4.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -4.4180    2.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954   -1.9085    1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629   -0.6933   -0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125    0.9745   -3.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249   -1.0742   -4.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013   -1.8116   -3.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509    0.6201   -5.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599   -0.3651   -2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0845    1.5838   -3.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5024    1.5786   -0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762    3.4832   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018    1.6443    0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061    1.6366   -1.4280 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
  7  9  1  0
  9 10  2  0
  3 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  2  0
 31  2  1  0
 10  4  1  0
 31 13  1  0
 29 20  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
CONECT    1    3    9                                                       
CONECT    2    4    9                                                       
CONECT    3    1   10                                                       
CONECT    4    2   10                                                       
CONECT    5   11   13                                                       
CONECT    6   11   14                                                       
CONECT    7   15   22                                                       
CONECT    8   12   29                                                       
CONECT    9    1    2   12                                                  
CONECT   10    3    4   23                                                  
CONECT   11    5    6   24                                                  
CONECT   12    8    9   17                                                  
CONECT   13    5   16   29                                                  
CONECT   14    6   16   30                                                  
CONECT   15    7   18   31                                                  
CONECT   16   13   14   17                                                  
CONECT   17   12   16   25                                                  
CONECT   18   15   19   26                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   30   31                                                  
CONECT   22    7                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29    8   13                                                       
CONECT   30   14   21                                                       
CONECT   31   15   21                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0038740
HETATM    1  O1  UNL     1       1.332   0.246   0.456  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.464  -0.471   1.451  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.656  -0.543   2.137  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.835   0.211   1.745  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.666   1.539   1.416  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.693   2.352   1.033  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.999   1.823   0.964  1.00  0.00           C  
HETATM    8  O2  UNL     1       6.985   2.597   0.597  1.00  0.00           O  
HETATM    9  C7  UNL     1       6.184   0.462   1.298  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.102  -0.290   1.675  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.666  -1.392   3.243  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.648  -2.085   3.635  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.489  -2.039   3.000  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.581  -2.797   3.450  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.771  -2.722   2.761  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.855  -3.475   3.198  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.926  -1.913   1.635  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.837  -1.180   1.226  1.00  0.00           C  
HETATM   19  O5  UNL     1      -0.915  -0.368   0.134  1.00  0.00           O  
HETATM   20  C15 UNL     1      -1.983  -0.116  -0.723  1.00  0.00           C  
HETATM   21  O6  UNL     1      -1.555  -0.467  -2.006  1.00  0.00           O  
HETATM   22  C16 UNL     1      -2.324   0.069  -3.008  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.508  -0.870  -4.178  1.00  0.00           C  
HETATM   24  O7  UNL     1      -3.300  -0.231  -5.134  1.00  0.00           O  
HETATM   25  C18 UNL     1      -3.693   0.501  -2.526  1.00  0.00           C  
HETATM   26  O8  UNL     1      -4.520   0.806  -3.602  1.00  0.00           O  
HETATM   27  C19 UNL     1      -3.591   1.627  -1.525  1.00  0.00           C  
HETATM   28  O9  UNL     1      -3.501   2.830  -2.200  1.00  0.00           O  
HETATM   29  C20 UNL     1      -2.378   1.348  -0.664  1.00  0.00           C  
HETATM   30  O10 UNL     1      -1.355   2.186  -1.101  1.00  0.00           O  
HETATM   31  C21 UNL     1       0.395  -1.229   1.902  1.00  0.00           C  
HETATM   32  H1  UNL     1       2.664   1.976   1.461  1.00  0.00           H  
HETATM   33  H2  UNL     1       4.565   3.401   0.772  1.00  0.00           H  
HETATM   34  H3  UNL     1       7.673   3.117   0.347  1.00  0.00           H  
HETATM   35  H4  UNL     1       7.196   0.075   1.239  1.00  0.00           H  
HETATM   36  H5  UNL     1       5.261  -1.334   1.929  1.00  0.00           H  
HETATM   37  H6  UNL     1       3.588  -1.477   3.811  1.00  0.00           H  
HETATM   38  H7  UNL     1      -0.445  -3.418   4.323  1.00  0.00           H  
HETATM   39  H8  UNL     1      -3.045  -4.418   2.880  1.00  0.00           H  
HETATM   40  H9  UNL     1      -2.895  -1.908   1.147  1.00  0.00           H  
HETATM   41  H10 UNL     1      -2.863  -0.693  -0.406  1.00  0.00           H  
HETATM   42  H11 UNL     1      -1.813   0.975  -3.394  1.00  0.00           H  
HETATM   43  H12 UNL     1      -1.525  -1.074  -4.681  1.00  0.00           H  
HETATM   44  H13 UNL     1      -3.001  -1.812  -3.911  1.00  0.00           H  
HETATM   45  H14 UNL     1      -2.851   0.620  -5.350  1.00  0.00           H  
HETATM   46  H15 UNL     1      -4.160  -0.365  -2.002  1.00  0.00           H  
HETATM   47  H16 UNL     1      -5.084   1.584  -3.295  1.00  0.00           H  
HETATM   48  H17 UNL     1      -4.502   1.579  -0.886  1.00  0.00           H  
HETATM   49  H18 UNL     1      -3.076   3.483  -1.590  1.00  0.00           H  
HETATM   50  H19 UNL     1      -2.602   1.644   0.380  1.00  0.00           H  
HETATM   51  H20 UNL     1      -0.606   1.637  -1.428  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   31
CONECT    3    4   11   11
CONECT    4    5    5   10
CONECT    5    6   32
CONECT    6    7    7   33
CONECT    7    8    9
CONECT    8   34
CONECT    9   10   10   35
CONECT   10   36
CONECT   11   12   37
CONECT   12   13
CONECT   13   14   14   31
CONECT   14   15   38
CONECT   15   16   17   17
CONECT   16   39
CONECT   17   18   40
CONECT   18   19   31   31
CONECT   19   20
CONECT   20   21   29   41
CONECT   21   22
CONECT   22   23   25   42
CONECT   23   24   43   44
CONECT   24   45
CONECT   25   26   27   46
CONECT   26   47
CONECT   27   28   29   48
CONECT   28   49
CONECT   29   30   50
CONECT   30   51
END

HMDB0038740
     RDKit          3D
Genistein 5-glucoside
 51 54  0  0  0  0  0  0  0  0999 V2000
    1.3321    0.2455    0.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637   -0.4715    1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563   -0.5429    2.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8348    0.2111    1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659    1.5387    1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6925    2.3524    1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9988    1.8232    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9845    2.5971    0.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1842    0.4624    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1023   -0.2900    1.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658   -1.3919    3.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482   -2.0849    3.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894   -2.0394    3.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805   -2.7966    3.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -2.7218    2.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545   -3.4746    3.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256   -1.9129    1.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8368   -1.1797    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145   -0.3680    0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834   -0.1161   -0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554   -0.4666   -2.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244    0.0688   -3.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   -0.8704   -4.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005   -0.2313   -5.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926    0.5014   -2.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195    0.8061   -3.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911    1.6266   -1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012    2.8296   -2.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779    1.3481   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3546    2.1864   -1.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949   -1.2292    1.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638    1.9761    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650    3.4014    0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6728    3.1167    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955    0.0752    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2613   -1.3343    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877   -1.4771    3.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450   -3.4180    4.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -4.4180    2.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954   -1.9085    1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629   -0.6933   -0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125    0.9745   -3.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249   -1.0742   -4.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013   -1.8116   -3.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509    0.6201   -5.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599   -0.3651   -2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0845    1.5838   -3.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5024    1.5786   -0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762    3.4832   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018    1.6443    0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061    1.6366   -1.4280 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
  7  9  1  0
  9 10  2  0
  3 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  2  0
 31  2  1  0
 10  4  1  0
 31 13  1  0
 29 20  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
e3-Prop	HMDB
Estriol 3,17-dipropionate	HMDB
Genistein 5-O-glucoside	HMDB

Chemical Formula

C₂₁H₂₀O₁₀

Average Molecular Weight

432.3775

Monoisotopic Molecular Weight

432.10564686

IUPAC Name

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

Traditional Name

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

CAS Registry Number

128508-06-5

SMILES

OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(=CO3)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-14-6-11(24)5-13-16(14)17(25)12(8-29-13)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2

InChI Key

TXLQONQJSWSJJX-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-5-o-glycoside
Isoflavonoid o-glycoside
Isoflavone
Hydroxyisoflavonoid
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Chromone
Glycosyl compound
1-benzopyran
Benzopyran
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Monocyclic benzene moiety
Oxane
Monosaccharide
Vinylogous ester
Heteroaromatic compound
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038740)
Cytoplasm (HMDB: HMDB0038740)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038740)

Source

Exogenous

Food

Food (HMDB: HMDB0038740)

Fruit

Drupe

Sour cherry (FooDB: FOOD00146)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038740)

Not Available

Nutrient (HMDB: HMDB0038740)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.18 g/L	ALOGPS
logP	0.57	ALOGPS
logP	0.16	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	103.83 m³·mol⁻¹	ChemAxon
Polarizability	41.57 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	198.42	31661259
DarkChem	[M-H]-	199.052	31661259
DeepCCS	[M+H]+	195.447	30932474
DeepCCS	[M-H]-	193.052	30932474
DeepCCS	[M-2H]-	226.289	30932474
DeepCCS	[M+Na]+	201.36	30932474
AllCCS	[M+H]+	199.6	32859911
AllCCS	[M+H-H2O]+	197.2	32859911
AllCCS	[M+NH4]+	201.9	32859911
AllCCS	[M+Na]+	202.6	32859911
AllCCS	[M-H]-	196.4	32859911
AllCCS	[M+Na-2H]-	196.6	32859911
AllCCS	[M+HCOO]-	197.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Genistein 5-glucoside	OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(=CO3)C2=CC=C(O)C=C2)C(O)C(O)C1O	5061.3	Standard polar	33892256
Genistein 5-glucoside	OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(=CO3)C2=CC=C(O)C=C2)C(O)C(O)C1O	4092.0	Standard non polar	33892256
Genistein 5-glucoside	OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(=CO3)C2=CC=C(O)C=C2)C(O)C(O)C1O	4377.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Genistein 5-glucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O)C(O)C1O	4204.7	Semi standard non polar	33892256
Genistein 5-glucoside,1TMS,isomer #2	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1	4263.8	Semi standard non polar	33892256
Genistein 5-glucoside,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C2=O)C=C1	4215.5	Semi standard non polar	33892256
Genistein 5-glucoside,1TMS,isomer #4	C[Si](C)(C)OC1C(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)OC(CO)C(O)C1O	4206.9	Semi standard non polar	33892256
Genistein 5-glucoside,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C1O	4211.1	Semi standard non polar	33892256
Genistein 5-glucoside,1TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O)C1O	4212.1	Semi standard non polar	33892256
Genistein 5-glucoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O)C(O)C1O	4145.1	Semi standard non polar	33892256
Genistein 5-glucoside,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C2=O)C=C1	4095.6	Semi standard non polar	33892256
Genistein 5-glucoside,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C2=O)C=C1	4074.0	Semi standard non polar	33892256
Genistein 5-glucoside,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C2=O)C=C1	4099.6	Semi standard non polar	33892256
Genistein 5-glucoside,2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O[Si](C)(C)C)C1O	4097.2	Semi standard non polar	33892256
Genistein 5-glucoside,2TMS,isomer #14	C[Si](C)(C)OC1C(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)OC(CO)C(O)C1O[Si](C)(C)C	4106.1	Semi standard non polar	33892256
Genistein 5-glucoside,2TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O)C1O[Si](C)(C)C	4092.2	Semi standard non polar	33892256
Genistein 5-glucoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=CO3)C(O)C(O)C1O	4115.7	Semi standard non polar	33892256
Genistein 5-glucoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O[Si](C)(C)C)C(O)C1O	4119.3	Semi standard non polar	33892256
Genistein 5-glucoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O)C(O[Si](C)(C)C)C1O	4119.7	Semi standard non polar	33892256
Genistein 5-glucoside,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O)C(O)C1O[Si](C)(C)C	4117.4	Semi standard non polar	33892256
Genistein 5-glucoside,2TMS,isomer #6	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1	4108.9	Semi standard non polar	33892256
Genistein 5-glucoside,2TMS,isomer #7	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1	4101.0	Semi standard non polar	33892256
Genistein 5-glucoside,2TMS,isomer #8	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1	4117.0	Semi standard non polar	33892256
Genistein 5-glucoside,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C2=O)C=C1	4155.8	Semi standard non polar	33892256
Genistein 5-glucoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=CO3)C(O)C(O)C1O	4003.0	Semi standard non polar	33892256
Genistein 5-glucoside,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4018.5	Semi standard non polar	33892256
Genistein 5-glucoside,3TMS,isomer #11	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1	3976.6	Semi standard non polar	33892256
Genistein 5-glucoside,3TMS,isomer #12	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1	3989.0	Semi standard non polar	33892256
Genistein 5-glucoside,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3C2=O)C=C1	3981.7	Semi standard non polar	33892256
Genistein 5-glucoside,3TMS,isomer #14	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1	3992.7	Semi standard non polar	33892256
Genistein 5-glucoside,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3C2=O)C=C1	3951.9	Semi standard non polar	33892256
Genistein 5-glucoside,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3C2=O)C=C1	3992.2	Semi standard non polar	33892256
Genistein 5-glucoside,3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C2=O)C=C1	3971.9	Semi standard non polar	33892256
Genistein 5-glucoside,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C2=O)C=C1	3987.4	Semi standard non polar	33892256
Genistein 5-glucoside,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C2=O)C=C1	3988.9	Semi standard non polar	33892256
Genistein 5-glucoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O[Si](C)(C)C)C(O)C1O	4011.6	Semi standard non polar	33892256
Genistein 5-glucoside,3TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4017.2	Semi standard non polar	33892256
Genistein 5-glucoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O)C(O[Si](C)(C)C)C1O	3984.5	Semi standard non polar	33892256
Genistein 5-glucoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O)C(O)C1O[Si](C)(C)C	4008.4	Semi standard non polar	33892256
Genistein 5-glucoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=CO3)C(O[Si](C)(C)C)C(O)C1O	4001.7	Semi standard non polar	33892256
Genistein 5-glucoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=CO3)C(O)C(O[Si](C)(C)C)C1O	3961.9	Semi standard non polar	33892256
Genistein 5-glucoside,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=CO3)C(O)C(O)C1O[Si](C)(C)C	3998.2	Semi standard non polar	33892256
Genistein 5-glucoside,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4020.9	Semi standard non polar	33892256
Genistein 5-glucoside,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4057.5	Semi standard non polar	33892256
Genistein 5-glucoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=CO3)C(O[Si](C)(C)C)C(O)C1O	3920.3	Semi standard non polar	33892256
Genistein 5-glucoside,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4016.8	Semi standard non polar	33892256
Genistein 5-glucoside,4TMS,isomer #11	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1	3929.7	Semi standard non polar	33892256
Genistein 5-glucoside,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3C2=O)C=C1	3872.6	Semi standard non polar	33892256
Genistein 5-glucoside,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3C2=O)C=C1	3897.7	Semi standard non polar	33892256
Genistein 5-glucoside,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C2=O)C=C1	3888.8	Semi standard non polar	33892256
Genistein 5-glucoside,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C2=O)C=C1	3937.8	Semi standard non polar	33892256
Genistein 5-glucoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=CO3)C(O)C(O[Si](C)(C)C)C1O	3883.7	Semi standard non polar	33892256
Genistein 5-glucoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=CO3)C(O)C(O)C1O[Si](C)(C)C	3910.5	Semi standard non polar	33892256
Genistein 5-glucoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3926.5	Semi standard non polar	33892256
Genistein 5-glucoside,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3962.8	Semi standard non polar	33892256
Genistein 5-glucoside,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3913.2	Semi standard non polar	33892256
Genistein 5-glucoside,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=CO3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3933.9	Semi standard non polar	33892256
Genistein 5-glucoside,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=CO3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3961.5	Semi standard non polar	33892256
Genistein 5-glucoside,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=CO3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3924.0	Semi standard non polar	33892256
Genistein 5-glucoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=CO3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3860.8	Semi standard non polar	33892256
Genistein 5-glucoside,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=CO3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3883.4	Semi standard non polar	33892256
Genistein 5-glucoside,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=CO3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3852.6	Semi standard non polar	33892256
Genistein 5-glucoside,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3916.4	Semi standard non polar	33892256
Genistein 5-glucoside,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=CO3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3938.9	Semi standard non polar	33892256
Genistein 5-glucoside,5TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3C2=O)C=C1	3851.1	Semi standard non polar	33892256
Genistein 5-glucoside,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=CO3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3862.9	Semi standard non polar	33892256
Genistein 5-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O)C(O)C1O	4463.4	Semi standard non polar	33892256
Genistein 5-glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1	4481.6	Semi standard non polar	33892256
Genistein 5-glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C2=O)C=C1	4447.3	Semi standard non polar	33892256
Genistein 5-glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)OC(CO)C(O)C1O	4477.1	Semi standard non polar	33892256
Genistein 5-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C1O	4484.8	Semi standard non polar	33892256
Genistein 5-glucoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O)C1O	4484.2	Semi standard non polar	33892256
Genistein 5-glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O)C(O)C1O	4625.2	Semi standard non polar	33892256
Genistein 5-glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3C2=O)C=C1	4585.5	Semi standard non polar	33892256
Genistein 5-glucoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C2=O)C=C1	4579.6	Semi standard non polar	33892256
Genistein 5-glucoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4580.0	Semi standard non polar	33892256
Genistein 5-glucoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O[Si](C)(C)C(C)(C)C)C1O	4605.6	Semi standard non polar	33892256
Genistein 5-glucoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4612.9	Semi standard non polar	33892256
Genistein 5-glucoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O)C1O[Si](C)(C)C(C)(C)C	4591.9	Semi standard non polar	33892256
Genistein 5-glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CO3)C(O)C(O)C1O	4604.2	Semi standard non polar	33892256
Genistein 5-glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4616.7	Semi standard non polar	33892256
Genistein 5-glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4618.2	Semi standard non polar	33892256
Genistein 5-glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4614.6	Semi standard non polar	33892256
Genistein 5-glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1	4610.8	Semi standard non polar	33892256
Genistein 5-glucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1	4603.8	Semi standard non polar	33892256
Genistein 5-glucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1	4604.0	Semi standard non polar	33892256
Genistein 5-glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O)=C3C2=O)C=C1	4628.9	Semi standard non polar	33892256
Genistein 5-glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CO3)C(O)C(O)C1O	4734.6	Semi standard non polar	33892256
Genistein 5-glucoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4687.1	Semi standard non polar	33892256
Genistein 5-glucoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1	4670.1	Semi standard non polar	33892256
Genistein 5-glucoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1	4684.9	Semi standard non polar	33892256
Genistein 5-glucoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3C2=O)C=C1	4737.7	Semi standard non polar	33892256
Genistein 5-glucoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1	4689.6	Semi standard non polar	33892256
Genistein 5-glucoside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C2=O)C=C1	4728.6	Semi standard non polar	33892256
Genistein 5-glucoside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4726.0	Semi standard non polar	33892256
Genistein 5-glucoside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C2=O)C=C1	4669.7	Semi standard non polar	33892256
Genistein 5-glucoside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4683.4	Semi standard non polar	33892256
Genistein 5-glucoside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4688.7	Semi standard non polar	33892256
Genistein 5-glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4676.5	Semi standard non polar	33892256
Genistein 5-glucoside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4684.5	Semi standard non polar	33892256
Genistein 5-glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4678.7	Semi standard non polar	33892256
Genistein 5-glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4679.4	Semi standard non polar	33892256
Genistein 5-glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CO3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4674.8	Semi standard non polar	33892256
Genistein 5-glucoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CO3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4677.8	Semi standard non polar	33892256
Genistein 5-glucoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CO3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4671.6	Semi standard non polar	33892256
Genistein 5-glucoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4686.5	Semi standard non polar	33892256
Genistein 5-glucoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4713.7	Semi standard non polar	33892256
Genistein 5-glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CO3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4792.6	Semi standard non polar	33892256
Genistein 5-glucoside,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4787.8	Semi standard non polar	33892256
Genistein 5-glucoside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1	4731.0	Semi standard non polar	33892256
Genistein 5-glucoside,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C3C2=O)C=C1	4797.1	Semi standard non polar	33892256
Genistein 5-glucoside,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4802.9	Semi standard non polar	33892256
Genistein 5-glucoside,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4814.9	Semi standard non polar	33892256
Genistein 5-glucoside,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4758.5	Semi standard non polar	33892256
Genistein 5-glucoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CO3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4825.3	Semi standard non polar	33892256
Genistein 5-glucoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CO3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4796.2	Semi standard non polar	33892256
Genistein 5-glucoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4748.5	Semi standard non polar	33892256
Genistein 5-glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4777.5	Semi standard non polar	33892256
Genistein 5-glucoside,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4741.7	Semi standard non polar	33892256
Genistein 5-glucoside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CO3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4767.7	Semi standard non polar	33892256
Genistein 5-glucoside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CO3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4796.4	Semi standard non polar	33892256
Genistein 5-glucoside,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CO3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4761.3	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 5-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w90-7823900000-89244ca7739d5ec1d4b2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 5-glucoside GC-MS (3 TMS) - 70eV, Positive	splash10-001r-4620019000-02b332d31ad53bbc7c2e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 5-glucoside GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 5-glucoside GC-MS (TBDMS_4_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 5-glucoside GC-MS (TBDMS_4_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 5-glucoside GC-MS (TBDMS_4_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 5-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 5-glucoside GC-MS ("Genistein 5-glucoside,3TBDMS,#2" TMS) - 70eV, Positive	Not Available	2021-10-14	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 5-glucoside 10V, Positive-QTOF	splash10-00e9-0190800000-7a268ad89ffe0ef4f104	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 5-glucoside 20V, Positive-QTOF	splash10-00di-0090000000-e7d9a78b0d5182b03221	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 5-glucoside 40V, Positive-QTOF	splash10-0ukc-2190000000-ee76810ed445a47e16da	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 5-glucoside 10V, Negative-QTOF	splash10-00lr-0151900000-5143ebb19841b93ba06f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 5-glucoside 20V, Negative-QTOF	splash10-014i-1091200000-7ceee49e5a71780d78c5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 5-glucoside 40V, Negative-QTOF	splash10-014i-3290000000-a1abfaf43a4ff5afb294	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 5-glucoside 10V, Negative-QTOF	splash10-001i-0010900000-405c391a6c7b4ccd87b3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 5-glucoside 20V, Negative-QTOF	splash10-014i-1091200000-0e26b7a4f04f742b06ee	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 5-glucoside 40V, Negative-QTOF	splash10-016r-1190000000-bfec9f0a2e805b33fc70	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 5-glucoside 10V, Positive-QTOF	splash10-0089-0040900000-fb04d383bbe2818668ee	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 5-glucoside 20V, Positive-QTOF	splash10-00di-0090000000-68a9a433fed53115b69f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 5-glucoside 40V, Positive-QTOF	splash10-00di-7291000000-43db7fde52b973456547	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018151

KNApSAcK ID

C00010162

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

14583642

PDB ID

Not Available

ChEBI ID

176087

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 5-glucoside (HMDB0038740)

MOL for HMDB0038740 (Genistein 5-glucoside)

3D MOL for HMDB0038740 (Genistein 5-glucoside)

3D SDF for HMDB0038740 (Genistein 5-glucoside)

3D-SDF for HMDB0038740 (Genistein 5-glucoside)

PDB for HMDB0038740 (Genistein 5-glucoside)

3D PDB for HMDB0038740 (Genistein 5-glucoside)

SMILES for HMDB0038740 (Genistein 5-glucoside)

INCHI for HMDB0038740 (Genistein 5-glucoside)

Structure for HMDB0038740 (Genistein 5-glucoside)

3D Structure for HMDB0038740 (Genistein 5-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra