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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 18:45:49 UTC

Update Date

2022-09-22 18:35:10 UTC

HMDB ID

HMDB0033988

Secondary Accession Numbers

HMDB33988

Metabolite Identification

Common Name

Genistin

Description

Genistin 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. Genistin is a bitter tasting compound. Genistin is found, on average, in the highest concentration within a few different foods, such as soy beans (Glycine max), yogurt, and soy yogurt and in a lower concentration in miso, tofu, and soy sauce. Genistin has also been detected, but not quantified in, several different foods, such as sapodillas (Manilkara zapota), pepper (c. pubescens), strawberries (Fragaria X ananassa), sorghums (Sorghum bicolor), and ginkgo nuts (Ginkgo biloba). This could make genistin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Genistin.

Structure

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


  Mrv0541 05061307292D          

 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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
    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
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
  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 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 11  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

HMDB0033988
     RDKit          3D
Genistin
 51 54  0  0  0  0  0  0  0  0999 V2000
    3.9084    1.8679   -1.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065    1.0232   -0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456    0.0370   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901   -0.0737    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9549   -0.3102    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3312   -0.4044    1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1029   -0.2699    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4966   -0.3684    0.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4390   -0.0333   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    0.0611   -1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273   -0.8716    0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -0.7872    0.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791    0.1307   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244    0.1015   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098    1.0575   -0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843    1.0801   -0.8617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761    0.2274   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301    0.8448    0.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9824    0.0015    1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9512    0.7127    2.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3078    1.4360    3.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7035   -0.9641    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4112   -1.9216    1.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7781   -1.6517   -0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4370   -2.4697   -1.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490   -0.5311   -1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205   -1.1423   -2.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694    2.0164   -1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324    2.0375   -1.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898    3.0015   -2.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135    1.0779   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657   -0.4188    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8776   -0.5916    2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511   -0.5403    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    0.0772   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5337    0.2500   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   -1.6605    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294   -0.6877    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515   -0.5544    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469   -0.6413    1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5921   -0.0323    2.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5804    1.4497    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0279    1.7240    3.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4171   -0.3541   -0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8034   -2.3965    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093   -2.1803    0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6805   -1.9980   -2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844    0.0812   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853   -1.4895   -1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700    2.7846   -2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    3.2926   -2.3973 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
 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
 10  4  1  0
 31 13  1  0
 26 17  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
 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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
    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
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
  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 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 11  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>
HMDB0033988

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(O)=C3C(=O)C(=COC3=C2)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)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2

> <INCHI_KEY>
ZCOLJUOHXJRHDI-UHFFFAOYSA-N

> <FORMULA>
C21H20O10

> <MOLECULAR_WEIGHT>
432.3775

> <EXACT_MASS>
432.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
42.184270379196825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.8088042963333333

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.089146361525199

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.356790791585675

> <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>
1.01e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033988
     RDKit          3D
Genistin
 51 54  0  0  0  0  0  0  0  0999 V2000
    3.9084    1.8679   -1.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065    1.0232   -0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456    0.0370   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901   -0.0737    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9549   -0.3102    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3312   -0.4044    1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1029   -0.2699    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4966   -0.3684    0.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4390   -0.0333   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    0.0611   -1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273   -0.8716    0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -0.7872    0.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791    0.1307   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244    0.1015   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098    1.0575   -0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843    1.0801   -0.8617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761    0.2274   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301    0.8448    0.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9824    0.0015    1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9512    0.7127    2.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3078    1.4360    3.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7035   -0.9641    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4112   -1.9216    1.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7781   -1.6517   -0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4370   -2.4697   -1.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490   -0.5311   -1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205   -1.1423   -2.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694    2.0164   -1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324    2.0375   -1.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898    3.0015   -2.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135    1.0779   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657   -0.4188    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8776   -0.5916    2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511   -0.5403    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    0.0772   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5337    0.2500   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   -1.6605    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294   -0.6877    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515   -0.5544    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469   -0.6413    1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5921   -0.0323    2.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5804    1.4497    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0279    1.7240    3.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4171   -0.3541   -0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8034   -2.3965    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093   -2.1803    0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6805   -1.9980   -2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844    0.0812   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853   -1.4895   -1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700    2.7846   -2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    3.2926   -2.3973 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
 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
 10  4  1  0
 31 13  1  0
 26 17  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
 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       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   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       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       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      12.003   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    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   30                                                  
CONECT   12    8    9   17                                                  
CONECT   13    5   16   24                                                  
CONECT   14    6   16   29                                                  
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   13                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29    8   14                                                       
CONECT   30   11   21                                                       
CONECT   31   15   21                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0252681
HETATM    1  O1  UNL     1       3.547  -0.702   1.512  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.206  -0.466   0.344  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.128  -0.398  -0.691  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.541  -0.589  -0.416  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.006  -1.575   0.418  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.356  -1.771   0.697  1.00  0.00           C  
HETATM    7  C6  UNL     1       8.281  -0.932   0.106  1.00  0.00           C  
HETATM    8  O2  UNL     1       9.658  -1.056   0.327  1.00  0.00           O  
HETATM    9  C7  UNL     1       7.817   0.054  -0.729  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.479   0.251  -1.008  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.669  -0.130  -1.979  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.400   0.059  -2.229  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.461   0.011  -1.293  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.139   0.217  -1.600  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.866   0.171  -0.623  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.169   0.377  -0.932  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.313   0.376  -0.149  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.867   1.654  -0.256  1.00  0.00           O  
HETATM   19  C14 UNL     1      -5.126   1.721   0.333  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.060   1.565   1.811  1.00  0.00           C  
HETATM   21  O6  UNL     1      -4.257   2.619   2.301  1.00  0.00           O  
HETATM   22  C16 UNL     1      -6.116   0.827  -0.332  1.00  0.00           C  
HETATM   23  O7  UNL     1      -7.017   1.568  -1.123  1.00  0.00           O  
HETATM   24  C17 UNL     1      -5.494  -0.233  -1.224  1.00  0.00           C  
HETATM   25  O8  UNL     1      -6.418  -1.273  -1.308  1.00  0.00           O  
HETATM   26  C18 UNL     1      -4.236  -0.728  -0.569  1.00  0.00           C  
HETATM   27  O9  UNL     1      -4.621  -1.525   0.511  1.00  0.00           O  
HETATM   28  C19 UNL     1      -0.437  -0.095   0.661  1.00  0.00           C  
HETATM   29  C20 UNL     1       0.906  -0.302   0.959  1.00  0.00           C  
HETATM   30  O10 UNL     1       1.328  -0.572   2.261  1.00  0.00           O  
HETATM   31  C21 UNL     1       1.873  -0.253  -0.006  1.00  0.00           C  
HETATM   32  H1  UNL     1       5.308  -2.244   0.892  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.723  -2.538   1.343  1.00  0.00           H  
HETATM   34  H3  UNL     1      10.300  -0.430  -0.116  1.00  0.00           H  
HETATM   35  H4  UNL     1       8.539   0.714  -1.198  1.00  0.00           H  
HETATM   36  H5  UNL     1       6.149   1.033  -1.663  1.00  0.00           H  
HETATM   37  H6  UNL     1       4.447  -0.096  -2.731  1.00  0.00           H  
HETATM   38  H7  UNL     1      -0.185   0.422  -2.608  1.00  0.00           H  
HETATM   39  H8  UNL     1      -3.047   0.184   0.922  1.00  0.00           H  
HETATM   40  H9  UNL     1      -5.464   2.778   0.149  1.00  0.00           H  
HETATM   41  H10 UNL     1      -6.064   1.705   2.250  1.00  0.00           H  
HETATM   42  H11 UNL     1      -4.655   0.598   2.159  1.00  0.00           H  
HETATM   43  H12 UNL     1      -4.347   2.623   3.292  1.00  0.00           H  
HETATM   44  H13 UNL     1      -6.725   0.301   0.433  1.00  0.00           H  
HETATM   45  H14 UNL     1      -7.112   2.442  -0.671  1.00  0.00           H  
HETATM   46  H15 UNL     1      -5.249   0.172  -2.240  1.00  0.00           H  
HETATM   47  H16 UNL     1      -6.169  -2.073  -0.816  1.00  0.00           H  
HETATM   48  H17 UNL     1      -3.700  -1.456  -1.257  1.00  0.00           H  
HETATM   49  H18 UNL     1      -3.978  -2.254   0.677  1.00  0.00           H  
HETATM   50  H19 UNL     1      -1.178  -0.145   1.451  1.00  0.00           H  
HETATM   51  H20 UNL     1       0.609  -0.608   2.975  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   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

HMDB0033988
     RDKit          3D
Genistin
 51 54  0  0  0  0  0  0  0  0999 V2000
    3.9084    1.8679   -1.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065    1.0232   -0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456    0.0370   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901   -0.0737    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9549   -0.3102    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3312   -0.4044    1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1029   -0.2699    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4966   -0.3684    0.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4390   -0.0333   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    0.0611   -1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273   -0.8716    0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -0.7872    0.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791    0.1307   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244    0.1015   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098    1.0575   -0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843    1.0801   -0.8617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761    0.2274   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301    0.8448    0.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9824    0.0015    1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9512    0.7127    2.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3078    1.4360    3.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7035   -0.9641    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4112   -1.9216    1.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7781   -1.6517   -0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4370   -2.4697   -1.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490   -0.5311   -1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205   -1.1423   -2.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694    2.0164   -1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324    2.0375   -1.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898    3.0015   -2.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135    1.0779   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657   -0.4188    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8776   -0.5916    2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511   -0.5403    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    0.0772   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5337    0.2500   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   -1.6605    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294   -0.6877    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515   -0.5544    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469   -0.6413    1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5921   -0.0323    2.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5804    1.4497    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0279    1.7240    3.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4171   -0.3541   -0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8034   -2.3965    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093   -2.1803    0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6805   -1.9980   -2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844    0.0812   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853   -1.4895   -1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700    2.7846   -2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    3.2926   -2.3973 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
 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
 10  4  1  0
 31 13  1  0
 26 17  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
 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
4',5,7-Trihydroxyisoflavone 7-D-glucoside	HMDB
4',5,7-Trihydroxyisoflavone 7-glucoside	HMDB
Genistein 7-glucoside	HMDB
Genistein 7-O-beta-D-glucoside	HMDB
Genistein glucoside	HMDB
Genistein, 7-beta-D-glucopyranoside	HMDB
Genistein, 7-O-beta-D-glucoside	HMDB
Genistein-7-glucoside	HMDB
Genistein-7-O-beta-D-glucopyranoside	HMDB
Genistein-7beta-D-glucopyranoside	HMDB
Genisteol 7-monoglucoside	HMDB
Genistin (8ci)	HMDB
Genistine	HMDB
Genistoside	HMDB
Glucosyl-7-genistein	HMDB
Isoflavone, 4',5,7-trihydroxy-, 7-D-glucoside	HMDB
Prevention 10 (soy isoflavone concentrate)	HMDB

Chemical Formula

C₂₁H₂₀O₁₀

Average Molecular Weight

432.3775

Monoisotopic Molecular Weight

432.10564686

IUPAC Name

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

Traditional Name

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

CAS Registry Number

529-59-9

SMILES

OCC1OC(OC2=CC(O)=C3C(=O)C(=COC3=C2)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)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2

InChI Key

ZCOLJUOHXJRHDI-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

an isoflavone-7-O-β-D-glucoside (CPD-3421 )

Ontology

Physiological effect

Organoleptic effect

Taste

Bitter

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033988)
Cytoplasm (HMDB: HMDB0033988)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033988)

Source

Exogenous

Exogenous (HMDB: HMDB0033988)

Food

Food (HMDB: HMDB0033988)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Milk and milk product

Fermented milk product

Yogurt (FooDB: FOOD00620)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Endogenous

Plant

Animal

Animal (HMDB: HMDB0033988)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033988)
Estrogenic (HMDB: HMDB0033988)

Industrial application

Manufacturing industry

Material processing agent

Solid material processing agent

Protective agent

Antioxidant (HMDB: HMDB0033988)
Antioxidant (HMDB: HMDB0033988)

Agriculture

Pesticide

Fungicide (HMDB: HMDB0033988)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	254 - 256 °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	1.01 g/L	ALOGPS
logP	0.68	ALOGPS
logP	0.81	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.36	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	42.18 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]+	198.066	30932474
DeepCCS	[M-H]-	195.671	30932474
DeepCCS	[M-2H]-	228.932	30932474
DeepCCS	[M+Na]+	204.013	30932474
AllCCS	[M+H]+	199.8	32859911
AllCCS	[M+H-H2O]+	197.4	32859911
AllCCS	[M+NH4]+	202.1	32859911
AllCCS	[M+Na]+	202.7	32859911
AllCCS	[M-H]-	196.3	32859911
AllCCS	[M+Na-2H]-	196.6	32859911
AllCCS	[M+HCOO]-	197.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.21 minutes	32390414
Predicted by Siyang on May 30, 2022	10.7838 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.2 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	131.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Genistin	OCC1OC(OC2=CC(O)=C3C(=O)C(=COC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O	5070.0	Standard polar	33892256
Genistin	OCC1OC(OC2=CC(O)=C3C(=O)C(=COC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O	4101.8	Standard non polar	33892256
Genistin	OCC1OC(OC2=CC(O)=C3C(=O)C(=COC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O	4276.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Genistin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O	4276.9	Semi standard non polar	33892256
Genistin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO2	4253.4	Semi standard non polar	33892256
Genistin,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C=C1	4281.4	Semi standard non polar	33892256
Genistin,1TMS,isomer #4	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)OC(CO)C(O)C1O	4287.0	Semi standard non polar	33892256
Genistin,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C1O	4290.5	Semi standard non polar	33892256
Genistin,1TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C1O	4285.2	Semi standard non polar	33892256
Genistin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O	4151.9	Semi standard non polar	33892256
Genistin,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C=C1	4120.1	Semi standard non polar	33892256
Genistin,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C=C1	4102.6	Semi standard non polar	33892256
Genistin,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	4132.6	Semi standard non polar	33892256
Genistin,2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C1O	4138.9	Semi standard non polar	33892256
Genistin,2TMS,isomer #14	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)OC(CO)C(O)C1O[Si](C)(C)C	4148.3	Semi standard non polar	33892256
Genistin,2TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C1O[Si](C)(C)C	4140.8	Semi standard non polar	33892256
Genistin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O	4145.8	Semi standard non polar	33892256
Genistin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	4164.1	Semi standard non polar	33892256
Genistin,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	4168.4	Semi standard non polar	33892256
Genistin,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	4152.9	Semi standard non polar	33892256
Genistin,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=C(O)C=C1)=CO2	4116.4	Semi standard non polar	33892256
Genistin,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=C(O)C=C1)=CO2	4122.9	Semi standard non polar	33892256
Genistin,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=C(O)C=C1)=CO2	4132.0	Semi standard non polar	33892256
Genistin,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	4169.9	Semi standard non polar	33892256
Genistin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O	4020.7	Semi standard non polar	33892256
Genistin,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4050.8	Semi standard non polar	33892256
Genistin,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=C(O)C=C1)=CO2	3984.0	Semi standard non polar	33892256
Genistin,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=C(O)C=C1)=CO2	3992.0	Semi standard non polar	33892256
Genistin,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3992.7	Semi standard non polar	33892256
Genistin,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=C(O)C=C1)=CO2	3995.1	Semi standard non polar	33892256
Genistin,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3973.9	Semi standard non polar	33892256
Genistin,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3996.0	Semi standard non polar	33892256
Genistin,3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C=C1	3988.6	Semi standard non polar	33892256
Genistin,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	4000.3	Semi standard non polar	33892256
Genistin,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	4006.9	Semi standard non polar	33892256
Genistin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	4019.9	Semi standard non polar	33892256
Genistin,3TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4045.9	Semi standard non polar	33892256
Genistin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	4001.4	Semi standard non polar	33892256
Genistin,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	4012.3	Semi standard non polar	33892256
Genistin,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	4021.7	Semi standard non polar	33892256
Genistin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	3982.2	Semi standard non polar	33892256
Genistin,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	4011.2	Semi standard non polar	33892256
Genistin,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4049.6	Semi standard non polar	33892256
Genistin,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4082.4	Semi standard non polar	33892256
Genistin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	3929.6	Semi standard non polar	33892256
Genistin,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4041.1	Semi standard non polar	33892256
Genistin,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=C(O)C=C1)=CO2	3940.8	Semi standard non polar	33892256
Genistin,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3888.9	Semi standard non polar	33892256
Genistin,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3911.8	Semi standard non polar	33892256
Genistin,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3907.7	Semi standard non polar	33892256
Genistin,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	3955.9	Semi standard non polar	33892256
Genistin,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	3904.0	Semi standard non polar	33892256
Genistin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	3925.2	Semi standard non polar	33892256
Genistin,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3937.0	Semi standard non polar	33892256
Genistin,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3975.5	Semi standard non polar	33892256
Genistin,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3926.2	Semi standard non polar	33892256
Genistin,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3945.9	Semi standard non polar	33892256
Genistin,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3973.9	Semi standard non polar	33892256
Genistin,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3938.4	Semi standard non polar	33892256
Genistin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3885.2	Semi standard non polar	33892256
Genistin,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3904.2	Semi standard non polar	33892256
Genistin,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3873.9	Semi standard non polar	33892256
Genistin,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3930.1	Semi standard non polar	33892256
Genistin,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3962.1	Semi standard non polar	33892256
Genistin,5TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3873.2	Semi standard non polar	33892256
Genistin,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3883.1	Semi standard non polar	33892256
Genistin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O	4537.1	Semi standard non polar	33892256
Genistin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO2	4497.4	Semi standard non polar	33892256
Genistin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C=C1	4518.1	Semi standard non polar	33892256
Genistin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)OC(CO)C(O)C1O	4570.7	Semi standard non polar	33892256
Genistin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C1O	4570.6	Semi standard non polar	33892256
Genistin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C1O	4566.1	Semi standard non polar	33892256
Genistin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O	4640.3	Semi standard non polar	33892256
Genistin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C=C1	4643.7	Semi standard non polar	33892256
Genistin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C=C1	4637.3	Semi standard non polar	33892256
Genistin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1	4639.7	Semi standard non polar	33892256
Genistin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4669.8	Semi standard non polar	33892256
Genistin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4679.7	Semi standard non polar	33892256
Genistin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4656.1	Semi standard non polar	33892256
Genistin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O	4658.7	Semi standard non polar	33892256
Genistin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4681.2	Semi standard non polar	33892256
Genistin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4681.4	Semi standard non polar	33892256
Genistin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4663.2	Semi standard non polar	33892256
Genistin,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=C(O)C=C1)=CO2	4632.5	Semi standard non polar	33892256
Genistin,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=C(O)C=C1)=CO2	4629.0	Semi standard non polar	33892256
Genistin,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=C(O)C=C1)=CO2	4626.5	Semi standard non polar	33892256
Genistin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4655.8	Semi standard non polar	33892256
Genistin,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=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O	4770.1	Semi standard non polar	33892256
Genistin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4744.5	Semi standard non polar	33892256
Genistin,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=C(O)C=C1)=CO2	4693.4	Semi standard non polar	33892256
Genistin,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=C(O)C=C1)=CO2	4704.8	Semi standard non polar	33892256
Genistin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4772.5	Semi standard non polar	33892256
Genistin,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=C(O)C=C1)=CO2	4714.9	Semi standard non polar	33892256
Genistin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4752.7	Semi standard non polar	33892256
Genistin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4750.6	Semi standard non polar	33892256
Genistin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C=C1	4722.1	Semi standard non polar	33892256
Genistin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1	4733.7	Semi standard non polar	33892256
Genistin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1	4746.3	Semi standard non polar	33892256
Genistin,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=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4698.6	Semi standard non polar	33892256
Genistin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4753.5	Semi standard non polar	33892256
Genistin,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=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4703.4	Semi standard non polar	33892256
Genistin,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=C(O)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4702.2	Semi standard non polar	33892256
Genistin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4722.8	Semi standard non polar	33892256
Genistin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4726.5	Semi standard non polar	33892256
Genistin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4716.7	Semi standard non polar	33892256
Genistin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4748.6	Semi standard non polar	33892256
Genistin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4769.1	Semi standard non polar	33892256
Genistin,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=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4815.0	Semi standard non polar	33892256
Genistin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=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	4844.0	Semi standard non polar	33892256
Genistin,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=C(O)C=C1)=CO2	4761.7	Semi standard non polar	33892256
Genistin,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4822.4	Semi standard non polar	33892256
Genistin,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4825.6	Semi standard non polar	33892256
Genistin,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4836.8	Semi standard non polar	33892256
Genistin,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1	4807.1	Semi standard non polar	33892256
Genistin,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=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4845.3	Semi standard non polar	33892256
Genistin,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=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4832.0	Semi standard non polar	33892256
Genistin,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=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4772.4	Semi standard non polar	33892256
Genistin,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=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4803.2	Semi standard non polar	33892256
Genistin,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=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4769.2	Semi standard non polar	33892256
Genistin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4804.9	Semi standard non polar	33892256
Genistin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4840.6	Semi standard non polar	33892256
Genistin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4801.0	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 - Genistin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0h9r-8914800000-b5711d35ff3a85cfffae	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistin GC-MS (3 TMS) - 70eV, Positive	splash10-001r-3620009000-a32e57795ebbf7519666	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	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 - Genistin 10V, Positive-QTOF	splash10-00e9-0190800000-9dd0f3e25b5de14320cc	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistin 20V, Positive-QTOF	splash10-00di-0090000000-7ac795a53e2622d6fa04	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistin 40V, Positive-QTOF	splash10-0ukc-2190000000-c75c9f5db7ba30e7d39b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistin 10V, Negative-QTOF	splash10-00lr-0151900000-5143ebb19841b93ba06f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistin 20V, Negative-QTOF	splash10-014i-1090200000-48a472ce7e9a2884d653	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistin 40V, Negative-QTOF	splash10-014i-3290000000-caa3fe4a15ea8a74bf71	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistin 10V, Positive-QTOF	splash10-0089-0040900000-91a62edfcb3c87f349ab	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistin 20V, Positive-QTOF	splash10-00di-0092000000-22da7f56fe38feb458c7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistin 40V, Positive-QTOF	splash10-00di-7191100000-a18bd89cece2e53f5e43	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistin 10V, Negative-QTOF	splash10-0159-0090500000-ddbc4c7d51cf83124075	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistin 20V, Negative-QTOF	splash10-014i-2090200000-29eb4086be0938317cc7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistin 40V, Negative-QTOF	splash10-004i-0190000000-fd54ace97f242d3aa505	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

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

FDB012221

KNApSAcK ID

C00002528

Chemspider ID

4447683

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Genistin

METLIN ID

Not Available

PubChem Compound

5284639

PDB ID

Not Available

ChEBI ID

Not Available

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

Yamaguchi M, Gao YH: Anabolic effect of genistein and genistin on bone metabolism in the femoral-metaphyseal tissues of elderly rats: the genistein effect is enhanced by zinc. Mol Cell Biochem. 1998 Jan;178(1-2):377-82. [PubMed:9546622 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Genistin (HMDB0033988)

MOL for HMDB0033988 (Genistin)

3D MOL for HMDB0033988 (Genistin)

3D SDF for HMDB0033988 (Genistin)

3D-SDF for HMDB0033988 (Genistin)

PDB for HMDB0033988 (Genistin)

3D PDB for HMDB0033988 (Genistin)

SMILES for HMDB0033988 (Genistin)

INCHI for HMDB0033988 (Genistin)

Structure for HMDB0033988 (Genistin)

3D Structure for HMDB0033988 (Genistin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra