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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:45:25 UTC

Update Date

2022-03-07 02:53:56 UTC

HMDB ID

HMDB0033982

Secondary Accession Numbers

HMDB33982

Metabolite Identification

Common Name

Isogenistein 7-glucoside

Description

Isogenistein 7-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. Isogenistein 7-glucoside has been detected, but not quantified in, pigeon peas (Cajanus cajan) and pulses. This could make isogenistein 7-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isogenistein 7-glucoside.

Structure

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

  Mrv0541 05061307292D          

 31 34  0  0  0  0            999 V2000
    5.7158    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    0.7145    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
    3.5724    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
    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    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
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    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
    2.8579    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
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  3  2  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  4  2  0  0  0  0
 12 10  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 11  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 12  1  0  0  0  0
 24 13  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 14  1  0  0  0  0
 30  9  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

HMDB0033982
     RDKit          3D
Isogenistein 7-glucoside
 51 54  0  0  0  0  0  0  0  0999 V2000
    3.7194    0.6865   -1.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325    0.1689   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000   -0.2932    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7064   -0.1646    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2501    1.0112   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5857    1.1434   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4372    0.0694   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9094   -1.1107   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5537   -1.2392    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0382   -2.4377    0.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219   -0.8545    1.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296   -0.9334    1.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098   -0.5033    0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647   -0.5782    1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839   -0.0965    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261   -0.1986    0.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709    0.2019   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921   -0.8285   -0.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159   -0.5820   -1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0895   -1.7146   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2760   -1.6248   -1.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7208    0.7566   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1146    0.7503   -0.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1440    1.1807    0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2935    0.0789    1.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930    1.4965    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9877    1.8991    1.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421    0.4572   -0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1119    0.5497   -1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815    1.1213   -2.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061    0.0737   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    1.8665   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0088    2.0683   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4966    0.1625   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5468   -1.9759    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6725   -3.2165    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5583   -1.2254    2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930   -1.0232    2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573    0.4499   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7927   -0.6447   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3080   -1.7221    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6162   -2.6921   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0341   -1.4325   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4156    1.4975   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5077    1.6089   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6916    2.0771    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832   -0.0904    2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728    2.3145   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289    1.1606    2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830    0.8654   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    1.4660   -2.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
  9  4  1  0
 31 13  1  0
 26 17  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 30 51  1  0
M  END

  Mrv0541 05061307292D          

 31 34  0  0  0  0            999 V2000
    5.7158    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    0.7145    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
    3.5724    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
    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    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
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    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
    2.8579    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
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  3  2  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  4  2  0  0  0  0
 12 10  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 11  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 12  1  0  0  0  0
 24 13  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 14  1  0  0  0  0
 30  9  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>
HMDB0033982

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(O)=C3C(=O)C(=COC3=C2)C2=CC=CC=C2O)C(O)C(O)C1O

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

> <INCHI_KEY>
VEEIDCZENCXYKD-UHFFFAOYSA-N

> <FORMULA>
C21H20O10

> <MOLECULAR_WEIGHT>
432.3775

> <EXACT_MASS>
432.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
41.89068707499687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.8088042963333333

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.887624888268743

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.259539632824895

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343758667

> <JCHEM_POLAR_SURFACE_AREA>
166.13999999999996

> <JCHEM_REFRACTIVITY>
103.82729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033982
     RDKit          3D
Isogenistein 7-glucoside
 51 54  0  0  0  0  0  0  0  0999 V2000
    3.7194    0.6865   -1.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325    0.1689   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000   -0.2932    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7064   -0.1646    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2501    1.0112   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5857    1.1434   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4372    0.0694   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9094   -1.1107   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5537   -1.2392    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0382   -2.4377    0.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219   -0.8545    1.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296   -0.9334    1.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098   -0.5033    0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647   -0.5782    1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839   -0.0965    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261   -0.1986    0.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709    0.2019   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921   -0.8285   -0.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159   -0.5820   -1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0895   -1.7146   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2760   -1.6248   -1.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7208    0.7566   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1146    0.7503   -0.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1440    1.1807    0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2935    0.0789    1.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930    1.4965    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9877    1.8991    1.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421    0.4572   -0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1119    0.5497   -1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815    1.1213   -2.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061    0.0737   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    1.8665   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0088    2.0683   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4966    0.1625   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5468   -1.9759    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6725   -3.2165    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5583   -1.2254    2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930   -1.0232    2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573    0.4499   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7927   -0.6447   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3080   -1.7221    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6162   -2.6921   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0341   -1.4325   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4156    1.4975   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5077    1.6089   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6916    2.0771    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832   -0.0904    2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728    2.3145   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289    1.1606    2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830    0.8654   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    1.4660   -2.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
  9  4  1  0
 31 13  1  0
 26 17  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 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      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -3.080   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -2.310   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       0.000  -3.080   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   6.160   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       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667   0.000   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       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   10                                                       
CONECT    4    2   12                                                       
CONECT    5    9   13                                                       
CONECT    6    9   14                                                       
CONECT    7   15   22                                                       
CONECT    8   11   29                                                       
CONECT    9    5    6   30                                                  
CONECT   10    3   11   12                                                  
CONECT   11    8   10   17                                                  
CONECT   12    4   10   23                                                  
CONECT   13    5   16   24                                                  
CONECT   14    6   16   29                                                  
CONECT   15    7   18   31                                                  
CONECT   16   13   14   17                                                  
CONECT   17   11   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   12                                                            
CONECT   24   13                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29    8   14                                                       
CONECT   30    9   21                                                       
CONECT   31   15   21                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0033982
HETATM    1  O1  UNL     1       3.719   0.686  -1.556  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.332   0.169  -0.477  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.300  -0.293   0.403  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.706  -0.165   0.071  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.250   1.011  -0.389  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.586   1.143  -0.700  1.00  0.00           C  
HETATM    7  C6  UNL     1       8.437   0.069  -0.553  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.909  -1.111  -0.095  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.554  -1.239   0.219  1.00  0.00           C  
HETATM   10  O2  UNL     1       6.038  -2.438   0.680  1.00  0.00           O  
HETATM   11  C9  UNL     1       3.822  -0.855   1.575  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.530  -0.933   1.816  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.610  -0.503   0.999  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.265  -0.578   1.235  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.684  -0.097   0.311  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.026  -0.199   0.609  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.071   0.202  -0.232  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.992  -0.828  -0.263  1.00  0.00           O  
HETATM   19  C14 UNL     1      -5.116  -0.582  -1.041  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.090  -1.715  -0.710  1.00  0.00           C  
HETATM   21  O6  UNL     1      -7.276  -1.625  -1.396  1.00  0.00           O  
HETATM   22  C16 UNL     1      -5.721   0.757  -0.738  1.00  0.00           C  
HETATM   23  O7  UNL     1      -7.115   0.750  -0.700  1.00  0.00           O  
HETATM   24  C17 UNL     1      -5.144   1.181   0.621  1.00  0.00           C  
HETATM   25  O8  UNL     1      -5.294   0.079   1.462  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.693   1.496   0.348  1.00  0.00           C  
HETATM   27  O9  UNL     1      -2.988   1.899   1.464  1.00  0.00           O  
HETATM   28  C19 UNL     1      -0.242   0.457  -0.845  1.00  0.00           C  
HETATM   29  C20 UNL     1       1.112   0.550  -1.116  1.00  0.00           C  
HETATM   30  O10 UNL     1       1.581   1.121  -2.308  1.00  0.00           O  
HETATM   31  C21 UNL     1       2.006   0.074  -0.200  1.00  0.00           C  
HETATM   32  H1  UNL     1       5.563   1.866  -0.503  1.00  0.00           H  
HETATM   33  H2  UNL     1       8.009   2.068  -1.059  1.00  0.00           H  
HETATM   34  H3  UNL     1       9.497   0.162  -0.798  1.00  0.00           H  
HETATM   35  H4  UNL     1       8.547  -1.976   0.032  1.00  0.00           H  
HETATM   36  H5  UNL     1       6.673  -3.216   0.781  1.00  0.00           H  
HETATM   37  H6  UNL     1       4.558  -1.225   2.283  1.00  0.00           H  
HETATM   38  H7  UNL     1      -0.093  -1.023   2.166  1.00  0.00           H  
HETATM   39  H8  UNL     1      -2.757   0.450  -1.264  1.00  0.00           H  
HETATM   40  H9  UNL     1      -4.793  -0.645  -2.101  1.00  0.00           H  
HETATM   41  H10 UNL     1      -6.308  -1.722   0.381  1.00  0.00           H  
HETATM   42  H11 UNL     1      -5.616  -2.692  -0.923  1.00  0.00           H  
HETATM   43  H12 UNL     1      -8.034  -1.432  -0.768  1.00  0.00           H  
HETATM   44  H13 UNL     1      -5.416   1.497  -1.490  1.00  0.00           H  
HETATM   45  H14 UNL     1      -7.508   1.609  -1.038  1.00  0.00           H  
HETATM   46  H15 UNL     1      -5.692   2.077   0.997  1.00  0.00           H  
HETATM   47  H16 UNL     1      -4.483  -0.090   2.005  1.00  0.00           H  
HETATM   48  H17 UNL     1      -3.673   2.314  -0.413  1.00  0.00           H  
HETATM   49  H18 UNL     1      -2.829   1.161   2.093  1.00  0.00           H  
HETATM   50  H19 UNL     1      -0.883   0.865  -1.633  1.00  0.00           H  
HETATM   51  H20 UNL     1       0.930   1.466  -2.978  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   31
CONECT    3    4   11   11
CONECT    4    5    5    9
CONECT    5    6   32
CONECT    6    7    7   33
CONECT    7    8   34
CONECT    8    9    9   35
CONECT    9   10
CONECT   10   36
CONECT   11   12   37
CONECT   12   13
CONECT   13   14   14   31
CONECT   14   15   38
CONECT   15   16   28   28
CONECT   16   17
CONECT   17   18   26   39
CONECT   18   19
CONECT   19   20   22   40
CONECT   20   21   41   42
CONECT   21   43
CONECT   22   23   24   44
CONECT   23   45
CONECT   24   25   26   46
CONECT   25   47
CONECT   26   27   48
CONECT   27   49
CONECT   28   29   50
CONECT   29   30   31   31
CONECT   30   51
END

HMDB0033982
     RDKit          3D
Isogenistein 7-glucoside
 51 54  0  0  0  0  0  0  0  0999 V2000
    3.7194    0.6865   -1.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325    0.1689   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000   -0.2932    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7064   -0.1646    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2501    1.0112   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5857    1.1434   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4372    0.0694   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9094   -1.1107   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5537   -1.2392    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0382   -2.4377    0.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219   -0.8545    1.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296   -0.9334    1.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098   -0.5033    0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647   -0.5782    1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839   -0.0965    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261   -0.1986    0.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709    0.2019   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921   -0.8285   -0.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159   -0.5820   -1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0895   -1.7146   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2760   -1.6248   -1.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7208    0.7566   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1146    0.7503   -0.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1440    1.1807    0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2935    0.0789    1.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930    1.4965    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9877    1.8991    1.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421    0.4572   -0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1119    0.5497   -1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815    1.1213   -2.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061    0.0737   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    1.8665   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0088    2.0683   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4966    0.1625   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5468   -1.9759    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6725   -3.2165    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5583   -1.2254    2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930   -1.0232    2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573    0.4499   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7927   -0.6447   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3080   -1.7221    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6162   -2.6921   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0341   -1.4325   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4156    1.4975   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5077    1.6089   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6916    2.0771    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832   -0.0904    2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728    2.3145   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289    1.1606    2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830    0.8654   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    1.4660   -2.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
  9  4  1  0
 31 13  1  0
 26 17  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 30 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,7,2'-Trihydroxyisoflavone 7-O-glucoside	HMDB
Isogenistein 7-O-glucoside	HMDB

Chemical Formula

C₂₁H₂₀O₁₀

Average Molecular Weight

432.3775

Monoisotopic Molecular Weight

432.10564686

IUPAC Name

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

Traditional Name

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

CAS Registry Number

70943-69-0

SMILES

OCC1OC(OC2=CC(O)=C3C(=O)C(=COC3=C2)C2=CC=CC=C2O)C(O)C(O)C1O

InChI Identifier

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

InChI Key

VEEIDCZENCXYKD-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-7-o-glycoside
Isoflavonoid o-glycoside
Isoflavone
Hydroxyisoflavonoid
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Chromone
Benzopyran
1-benzopyran
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Pyran
Monocyclic benzene moiety
Oxane
Monosaccharide
Vinylogous acid
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: HMDB0033982)
Cytoplasm (HMDB: HMDB0033982)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033982)

Source

Exogenous

Exogenous (HMDB: HMDB0033982)

Food

Food (HMDB: HMDB0033982)

Pulse

Pea

Pigeon pea (FooDB: FOOD00037)

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0033982)
Fabaceae (HMDB: HMDB0033982)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033982)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	200 - 203 °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	1.07 g/L	ALOGPS
logP	0.62	ALOGPS
logP	0.81	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.26	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	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	41.89 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
DeepCCS	[M+H]+	195.21	30932474
DeepCCS	[M-H]-	192.814	30932474
DeepCCS	[M-2H]-	226.316	30932474
DeepCCS	[M+Na]+	201.436	30932474
AllCCS	[M+H]+	199.8	32859911
AllCCS	[M+H-H2O]+	197.3	32859911
AllCCS	[M+NH4]+	202.0	32859911
AllCCS	[M+Na]+	202.7	32859911
AllCCS	[M-H]-	196.3	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
Isogenistein 7-glucoside	OCC1OC(OC2=CC(O)=C3C(=O)C(=COC3=C2)C2=CC=CC=C2O)C(O)C(O)C1O	4604.3	Standard polar	33892256
Isogenistein 7-glucoside	OCC1OC(OC2=CC(O)=C3C(=O)C(=COC3=C2)C2=CC=CC=C2O)C(O)C(O)C1O	3978.1	Standard non polar	33892256
Isogenistein 7-glucoside	OCC1OC(OC2=CC(O)=C3C(=O)C(=COC3=C2)C2=CC=CC=C2O)C(O)C(O)C1O	4079.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isogenistein 7-glucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O)C(O)C1O	3973.8	Semi standard non polar	33892256
Isogenistein 7-glucoside,1TMS,isomer #2	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C(C1=CC=CC=C1O)=CO2	3947.8	Semi standard non polar	33892256
Isogenistein 7-glucoside,1TMS,isomer #3	C[Si](C)(C)OC1=CC=CC=C1C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C2C1=O	3936.7	Semi standard non polar	33892256
Isogenistein 7-glucoside,1TMS,isomer #4	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)OC(CO)C(O)C1O	3962.9	Semi standard non polar	33892256
Isogenistein 7-glucoside,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C1O	3952.2	Semi standard non polar	33892256
Isogenistein 7-glucoside,1TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O)C1O	3947.0	Semi standard non polar	33892256
Isogenistein 7-glucoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O)C(O)C1O	3831.3	Semi standard non polar	33892256
Isogenistein 7-glucoside,2TMS,isomer #10	C[Si](C)(C)OC1=CC=CC=C1C1=COC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=CC(O)=C2C1=O	3808.6	Semi standard non polar	33892256
Isogenistein 7-glucoside,2TMS,isomer #11	C[Si](C)(C)OC1=CC=CC=C1C1=COC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=CC(O)=C2C1=O	3799.1	Semi standard non polar	33892256
Isogenistein 7-glucoside,2TMS,isomer #12	C[Si](C)(C)OC1=CC=CC=C1C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=CC(O)=C2C1=O	3833.4	Semi standard non polar	33892256
Isogenistein 7-glucoside,2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O[Si](C)(C)C)C1O	3852.7	Semi standard non polar	33892256
Isogenistein 7-glucoside,2TMS,isomer #14	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)OC(CO)C(O)C1O[Si](C)(C)C	3860.8	Semi standard non polar	33892256
Isogenistein 7-glucoside,2TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O)C1O[Si](C)(C)C	3845.5	Semi standard non polar	33892256
Isogenistein 7-glucoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O[Si](C)(C)C)=COC3=C2)C(O)C(O)C1O	3824.7	Semi standard non polar	33892256
Isogenistein 7-glucoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	3862.3	Semi standard non polar	33892256
Isogenistein 7-glucoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	3848.6	Semi standard non polar	33892256
Isogenistein 7-glucoside,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	3846.5	Semi standard non polar	33892256
Isogenistein 7-glucoside,2TMS,isomer #6	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)C(C1=CC=CC=C1O)=CO2	3800.9	Semi standard non polar	33892256
Isogenistein 7-glucoside,2TMS,isomer #7	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C(C1=CC=CC=C1O)=CO2	3799.0	Semi standard non polar	33892256
Isogenistein 7-glucoside,2TMS,isomer #8	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C(C1=CC=CC=C1O)=CO2	3826.0	Semi standard non polar	33892256
Isogenistein 7-glucoside,2TMS,isomer #9	C[Si](C)(C)OC1=CC=CC=C1C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O[Si](C)(C)C)=C2C1=O	3820.0	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=CC=C4O[Si](C)(C)C)=COC3=C2)C(O)C(O)C1O	3719.8	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3811.1	Semi standard non polar	33892256
Isogenistein 7-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)=CC2=C1C(=O)C(C1=CC=CC=C1O)=CO2	3750.3	Semi standard non polar	33892256
Isogenistein 7-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)=CC2=C1C(=O)C(C1=CC=CC=C1O)=CO2	3752.7	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TMS,isomer #13	C[Si](C)(C)OC1=CC=CC=C1C1=COC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=CC(O[Si](C)(C)C)=C2C1=O	3714.4	Semi standard non polar	33892256
Isogenistein 7-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)=CC2=C1C(=O)C(C1=CC=CC=C1O)=CO2	3761.2	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TMS,isomer #15	C[Si](C)(C)OC1=CC=CC=C1C1=COC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=CC(O[Si](C)(C)C)=C2C1=O	3701.8	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TMS,isomer #16	C[Si](C)(C)OC1=CC=CC=C1C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O	3738.3	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TMS,isomer #17	C[Si](C)(C)OC1=CC=CC=C1C1=COC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=CC(O)=C2C1=O	3758.7	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TMS,isomer #18	C[Si](C)(C)OC1=CC=CC=C1C1=COC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=CC(O)=C2C1=O	3770.1	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TMS,isomer #19	C[Si](C)(C)OC1=CC=CC=C1C1=COC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC(O)=C2C1=O	3773.7	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	3761.9	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3811.9	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	3741.3	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	3743.7	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O[Si](C)(C)C)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	3777.5	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O[Si](C)(C)C)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	3741.0	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O[Si](C)(C)C)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	3757.0	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3818.7	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3840.5	Semi standard non polar	33892256
Isogenistein 7-glucoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=CC=C4O[Si](C)(C)C)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	3699.8	Semi standard non polar	33892256
Isogenistein 7-glucoside,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3841.1	Semi standard non polar	33892256
Isogenistein 7-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)=CC2=C1C(=O)C(C1=CC=CC=C1O)=CO2	3751.4	Semi standard non polar	33892256
Isogenistein 7-glucoside,4TMS,isomer #12	C[Si](C)(C)OC1=CC=CC=C1C1=COC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=CC(O[Si](C)(C)C)=C2C1=O	3662.3	Semi standard non polar	33892256
Isogenistein 7-glucoside,4TMS,isomer #13	C[Si](C)(C)OC1=CC=CC=C1C1=COC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O	3689.2	Semi standard non polar	33892256
Isogenistein 7-glucoside,4TMS,isomer #14	C[Si](C)(C)OC1=CC=CC=C1C1=COC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O	3680.3	Semi standard non polar	33892256
Isogenistein 7-glucoside,4TMS,isomer #15	C[Si](C)(C)OC1=CC=CC=C1C1=COC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC(O)=C2C1=O	3755.0	Semi standard non polar	33892256
Isogenistein 7-glucoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=CC=C4O[Si](C)(C)C)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	3668.7	Semi standard non polar	33892256
Isogenistein 7-glucoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=CC=C4O[Si](C)(C)C)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	3666.4	Semi standard non polar	33892256
Isogenistein 7-glucoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3743.6	Semi standard non polar	33892256
Isogenistein 7-glucoside,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3763.7	Semi standard non polar	33892256
Isogenistein 7-glucoside,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3733.6	Semi standard non polar	33892256
Isogenistein 7-glucoside,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O[Si](C)(C)C)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3751.4	Semi standard non polar	33892256
Isogenistein 7-glucoside,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O[Si](C)(C)C)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3775.8	Semi standard non polar	33892256
Isogenistein 7-glucoside,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O[Si](C)(C)C)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3740.8	Semi standard non polar	33892256
Isogenistein 7-glucoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=CC=C4O[Si](C)(C)C)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3658.8	Semi standard non polar	33892256
Isogenistein 7-glucoside,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=CC=C4O[Si](C)(C)C)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3683.1	Semi standard non polar	33892256
Isogenistein 7-glucoside,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=CC=C4O[Si](C)(C)C)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3653.5	Semi standard non polar	33892256
Isogenistein 7-glucoside,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3751.5	Semi standard non polar	33892256
Isogenistein 7-glucoside,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O[Si](C)(C)C)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3769.4	Semi standard non polar	33892256
Isogenistein 7-glucoside,5TMS,isomer #6	C[Si](C)(C)OC1=CC=CC=C1C1=COC2=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O	3664.0	Semi standard non polar	33892256
Isogenistein 7-glucoside,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=CC=C4O[Si](C)(C)C)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3674.4	Semi standard non polar	33892256
Isogenistein 7-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O)C(O)C1O	4209.9	Semi standard non polar	33892256
Isogenistein 7-glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C(C1=CC=CC=C1O)=CO2	4200.6	Semi standard non polar	33892256
Isogenistein 7-glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C2C1=O	4189.5	Semi standard non polar	33892256
Isogenistein 7-glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)OC(CO)C(O)C1O	4209.4	Semi standard non polar	33892256
Isogenistein 7-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C1O	4195.7	Semi standard non polar	33892256
Isogenistein 7-glucoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O)C1O	4192.2	Semi standard non polar	33892256
Isogenistein 7-glucoside,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=CC=C4O)=COC3=C2)C(O)C(O)C1O	4279.3	Semi standard non polar	33892256
Isogenistein 7-glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C1=COC2=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=CC(O)=C2C1=O	4267.1	Semi standard non polar	33892256
Isogenistein 7-glucoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C1=COC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=CC(O)=C2C1=O	4259.1	Semi standard non polar	33892256
Isogenistein 7-glucoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=CC(O)=C2C1=O	4282.2	Semi standard non polar	33892256
Isogenistein 7-glucoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4303.3	Semi standard non polar	33892256
Isogenistein 7-glucoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4320.2	Semi standard non polar	33892256
Isogenistein 7-glucoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4293.0	Semi standard non polar	33892256
Isogenistein 7-glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O[Si](C)(C)C(C)(C)C)=COC3=C2)C(O)C(O)C1O	4279.6	Semi standard non polar	33892256
Isogenistein 7-glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4305.6	Semi standard non polar	33892256
Isogenistein 7-glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4295.0	Semi standard non polar	33892256
Isogenistein 7-glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4281.7	Semi standard non polar	33892256
Isogenistein 7-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)=CC2=C1C(=O)C(C1=CC=CC=C1O)=CO2	4269.8	Semi standard non polar	33892256
Isogenistein 7-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)=CC2=C1C(=O)C(C1=CC=CC=C1O)=CO2	4262.4	Semi standard non polar	33892256
Isogenistein 7-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)=CC2=C1C(=O)C(C1=CC=CC=C1O)=CO2	4286.4	Semi standard non polar	33892256
Isogenistein 7-glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4305.4	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=CC=C4O[Si](C)(C)C(C)(C)C)=COC3=C2)C(O)C(O)C1O	4378.8	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4407.9	Semi standard non polar	33892256
Isogenistein 7-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)=CC2=C1C(=O)C(C1=CC=CC=C1O)=CO2	4357.7	Semi standard non polar	33892256
Isogenistein 7-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)=CC2=C1C(=O)C(C1=CC=CC=C1O)=CO2	4363.7	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C1=COC2=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4383.0	Semi standard non polar	33892256
Isogenistein 7-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)=CC2=C1C(=O)C(C1=CC=CC=C1O)=CO2	4379.2	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C1=COC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4389.7	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4383.9	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C1=COC2=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=CC(O)=C2C1=O	4357.2	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C1=COC2=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=CC(O)=C2C1=O	4367.0	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C1=COC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=CC(O)=C2C1=O	4384.3	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4374.6	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4421.4	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4365.6	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4361.8	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O[Si](C)(C)C(C)(C)C)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4377.1	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O[Si](C)(C)C(C)(C)C)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4363.2	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O[Si](C)(C)C(C)(C)C)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4363.1	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4410.5	Semi standard non polar	33892256
Isogenistein 7-glucoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4446.4	Semi standard non polar	33892256
Isogenistein 7-glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=CC=C4O[Si](C)(C)C(C)(C)C)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4482.4	Semi standard non polar	33892256
Isogenistein 7-glucoside,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)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	4572.6	Semi standard non polar	33892256
Isogenistein 7-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)=CC2=C1C(=O)C(C1=CC=CC=C1O)=CO2	4458.4	Semi standard non polar	33892256
Isogenistein 7-glucoside,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C1=COC2=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4479.8	Semi standard non polar	33892256
Isogenistein 7-glucoside,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C1=COC2=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4480.3	Semi standard non polar	33892256
Isogenistein 7-glucoside,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C1=COC2=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4499.2	Semi standard non polar	33892256
Isogenistein 7-glucoside,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C1=COC2=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=CC(O)=C2C1=O	4465.4	Semi standard non polar	33892256
Isogenistein 7-glucoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=CC=C4O[Si](C)(C)C(C)(C)C)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4501.1	Semi standard non polar	33892256
Isogenistein 7-glucoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=CC=C4O[Si](C)(C)C(C)(C)C)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4486.8	Semi standard non polar	33892256
Isogenistein 7-glucoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4481.8	Semi standard non polar	33892256
Isogenistein 7-glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4519.9	Semi standard non polar	33892256
Isogenistein 7-glucoside,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=CC=C4O)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4469.8	Semi standard non polar	33892256
Isogenistein 7-glucoside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O[Si](C)(C)C(C)(C)C)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4489.6	Semi standard non polar	33892256
Isogenistein 7-glucoside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O[Si](C)(C)C(C)(C)C)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4521.6	Semi standard non polar	33892256
Isogenistein 7-glucoside,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=CC=C4O[Si](C)(C)C(C)(C)C)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4474.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isogenistein 7-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0h90-8914800000-4ea37e1026456c5aec31	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isogenistein 7-glucoside GC-MS (3 TMS) - 70eV, Positive	splash10-001r-3620009000-a32e57795ebbf7519666	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isogenistein 7-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Isogenistein 7-glucoside 10V, Positive-QTOF	splash10-00e9-0191600000-c92cd27bf90abe0392df	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isogenistein 7-glucoside 20V, Positive-QTOF	splash10-0fk9-1190000000-d91c87777eb9f82a6402	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isogenistein 7-glucoside 40V, Positive-QTOF	splash10-0udi-2290000000-9dc40f69f7aeacc6ea66	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isogenistein 7-glucoside 10V, Negative-QTOF	splash10-00lr-1261900000-0f52eb89d790d6b068e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isogenistein 7-glucoside 20V, Negative-QTOF	splash10-014i-2492200000-f51be05f9454ca5518da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isogenistein 7-glucoside 40V, Negative-QTOF	splash10-00kf-9480000000-81f838035dd35efaac9b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isogenistein 7-glucoside 10V, Positive-QTOF	splash10-0089-0041900000-732ac32eda7e4b5d13b3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isogenistein 7-glucoside 20V, Positive-QTOF	splash10-00di-0092000000-8ea487dc133dd1f7d7b6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isogenistein 7-glucoside 40V, Positive-QTOF	splash10-00di-7292000000-4502ba042fc705eea0ed	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isogenistein 7-glucoside 10V, Negative-QTOF	splash10-014i-0090500000-c5bd96693a4ec531cc96	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isogenistein 7-glucoside 20V, Negative-QTOF	splash10-014i-1091200000-f0f728ff6c303e00c0c8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isogenistein 7-glucoside 40V, Negative-QTOF	splash10-00or-0390000000-dcc3627e29c737221d3d	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012214

KNApSAcK ID

C00010111

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

131751508

PDB ID

Not Available

ChEBI ID

176079

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 Isogenistein 7-glucoside (HMDB0033982)

MOL for HMDB0033982 (Isogenistein 7-glucoside)

3D MOL for HMDB0033982 (Isogenistein 7-glucoside)

3D SDF for HMDB0033982 (Isogenistein 7-glucoside)

3D-SDF for HMDB0033982 (Isogenistein 7-glucoside)

PDB for HMDB0033982 (Isogenistein 7-glucoside)

3D PDB for HMDB0033982 (Isogenistein 7-glucoside)

SMILES for HMDB0033982 (Isogenistein 7-glucoside)

INCHI for HMDB0033982 (Isogenistein 7-glucoside)

Structure for HMDB0033982 (Isogenistein 7-glucoside)

3D Structure for HMDB0033982 (Isogenistein 7-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra