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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:47:20 UTC

Update Date

2022-03-07 02:53:57 UTC

HMDB ID

HMDB0034014

Secondary Accession Numbers

HMDB34014

Metabolite Identification

Common Name

2'-Hydroxygenistein

Description

2'-Hydroxygenistein belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Thus, 2'-hydroxygenistein is considered to be a flavonoid. 2'-Hydroxygenistein has been detected, but not quantified in, several different foods, such as peanuts (Arachis hypogaea), corianders (Coriandrum sativum), fennels (Foeniculum vulgare), feijoas (Feijoa sellowiana), and groundcherries (Physalis). This could make 2'-hydroxygenistein a potential biomarker for the consumption of these foods. 2'-Hydroxygenistein is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 2'-Hydroxygenistein.

Structure

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

HMDB0034014
     RDKit          3D
2'-Hydroxygenistein
 31 33  0  0  0  0  0  0  0  0999 V2000
   -0.1652   -1.7096    0.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651   -0.6257    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538    0.3591   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    0.0376   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -1.1567   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388   -1.4027   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797   -0.4824    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8276   -0.7247    0.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536    0.7334    0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    0.9708    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807    2.1886    0.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985    1.5522   -0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691    1.7685   -0.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    0.8928   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273    1.2098   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5950    0.3024   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9493    0.6149   -0.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1964   -0.9047    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598   -1.2767    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708   -2.5081    0.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940   -0.3556    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727   -1.9106   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276   -2.3710   -0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5564   -0.5121   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062    1.4703    1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924    2.8530    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588    2.2921   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8954    2.1721   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4701    1.0661    0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9355   -1.6092    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -2.9341    1.0855 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
 10 11  1  0
  3 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21  2  1  0
 10  4  1  0
 21 14  1  0
  5 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 15 28  1  0
 17 29  1  0
 18 30  1  0
 20 31  1  0
M  END

  Mrv0541 05061307302D          

 21 23  0  0  0  0            999 V2000
    5.0013    3.7125    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
    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
    3.5724    1.2375    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
    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
    5.0013    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
    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
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 15  2  0  0  0  0
 21  6  1  0  0  0  0
 21 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034014

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(O)=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-6,16-19H

> <INCHI_KEY>
GSSOWCUOWLMMRJ-UHFFFAOYSA-N

> <FORMULA>
C15H10O6

> <MOLECULAR_WEIGHT>
286.2363

> <EXACT_MASS>
286.047738052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
27.39570150265219

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.773307068

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.451826751247918

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.5978428382634755

> <JCHEM_PKA_STRONGEST_BASIC>
-5.179222881737194

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
73.66380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-hydroxygenistein

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034014
     RDKit          3D
2'-Hydroxygenistein
 31 33  0  0  0  0  0  0  0  0999 V2000
   -0.1652   -1.7096    0.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651   -0.6257    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538    0.3591   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    0.0376   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -1.1567   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388   -1.4027   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797   -0.4824    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8276   -0.7247    0.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536    0.7334    0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    0.9708    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807    2.1886    0.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985    1.5522   -0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691    1.7685   -0.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    0.8928   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273    1.2098   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5950    0.3024   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9493    0.6149   -0.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1964   -0.9047    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598   -1.2767    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708   -2.5081    0.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940   -0.3556    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727   -1.9106   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276   -2.3710   -0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5564   -0.5121   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062    1.4703    1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924    2.8530    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588    2.2921   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8954    2.1721   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4701    1.0661    0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9355   -1.6092    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -2.9341    1.0855 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
 10 11  1  0
  3 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21  2  1  0
 10  4  1  0
 21 14  1  0
  5 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 15 28  1  0
 17 29  1  0
 18 30  1  0
 20 31  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   6.930   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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   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       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    9                                                       
CONECT    3    7   11                                                       
CONECT    4    8   12                                                       
CONECT    5    8   13                                                       
CONECT    6   10   21                                                       
CONECT    7    1    3   16                                                  
CONECT    8    4    5   17                                                  
CONECT    9    2   10   11                                                  
CONECT   10    6    9   15                                                  
CONECT   11    3    9   18                                                  
CONECT   12    4   14   19                                                  
CONECT   13    5   14   21                                                  
CONECT   14   12   13   15                                                  
CONECT   15   10   14   20                                                  
CONECT   16    7                                                            
CONECT   17    8                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   15                                                            
CONECT   21    6   13                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0034014
HETATM    1  O1  UNL     1      -0.165  -1.710   0.614  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.565  -0.626   0.167  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.354   0.359  -0.213  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.763   0.038  -0.056  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.303  -1.157  -0.476  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.639  -1.403  -0.299  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.480  -0.482   0.294  1.00  0.00           C  
HETATM    8  O2  UNL     1       5.828  -0.725   0.475  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.954   0.733   0.726  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.605   0.971   0.543  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.081   2.189   0.976  1.00  0.00           O  
HETATM   12  C9  UNL     1      -0.098   1.552  -0.704  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.369   1.769  -0.816  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.274   0.893  -0.478  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.627   1.210  -0.632  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.595   0.302  -0.283  1.00  0.00           C  
HETATM   17  O5  UNL     1      -5.949   0.615  -0.435  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.196  -0.905   0.214  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.860  -1.277   0.389  1.00  0.00           C  
HETATM   20  O6  UNL     1      -2.571  -2.508   0.896  1.00  0.00           O  
HETATM   21  C15 UNL     1      -1.894  -0.356   0.034  1.00  0.00           C  
HETATM   22  H1  UNL     1       1.673  -1.911  -0.943  1.00  0.00           H  
HETATM   23  H2  UNL     1       4.028  -2.371  -0.648  1.00  0.00           H  
HETATM   24  H3  UNL     1       6.556  -0.512  -0.168  1.00  0.00           H  
HETATM   25  H4  UNL     1       4.606   1.470   1.196  1.00  0.00           H  
HETATM   26  H5  UNL     1       2.692   2.853   1.404  1.00  0.00           H  
HETATM   27  H6  UNL     1       0.659   2.292  -0.988  1.00  0.00           H  
HETATM   28  H7  UNL     1      -3.895   2.172  -1.030  1.00  0.00           H  
HETATM   29  H8  UNL     1      -6.470   1.066   0.331  1.00  0.00           H  
HETATM   30  H9  UNL     1      -4.935  -1.609   0.485  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.754  -2.934   1.085  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   21
CONECT    3    4   12   12
CONECT    4    5    5   10
CONECT    5    6   22
CONECT    6    7    7   23
CONECT    7    8    9
CONECT    8   24
CONECT    9   10   10   25
CONECT   10   11
CONECT   11   26
CONECT   12   13   27
CONECT   13   14
CONECT   14   15   15   21
CONECT   15   16   28
CONECT   16   17   18   18
CONECT   17   29
CONECT   18   19   30
CONECT   19   20   21   21
CONECT   20   31
END

HMDB0034014
     RDKit          3D
2'-Hydroxygenistein
 31 33  0  0  0  0  0  0  0  0999 V2000
   -0.1652   -1.7096    0.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651   -0.6257    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538    0.3591   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    0.0376   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -1.1567   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388   -1.4027   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797   -0.4824    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8276   -0.7247    0.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536    0.7334    0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    0.9708    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807    2.1886    0.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985    1.5522   -0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691    1.7685   -0.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    0.8928   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273    1.2098   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5950    0.3024   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9493    0.6149   -0.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1964   -0.9047    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598   -1.2767    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708   -2.5081    0.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940   -0.3556    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727   -1.9106   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276   -2.3710   -0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5564   -0.5121   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062    1.4703    1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924    2.8530    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588    2.2921   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8954    2.1721   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4701    1.0661    0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9355   -1.6092    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -2.9341    1.0855 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
 10 11  1  0
  3 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21  2  1  0
 10  4  1  0
 21 14  1  0
  5 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 15 28  1  0
 17 29  1  0
 18 30  1  0
 20 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2',4',5,7-Tetrahydroxyisoflavone	ChEBI
3-(2,4-Dihydroxyphenyl)-5,7-dihydroxychromen-4-one	ChEBI
2',4',5,7-Tetrahydroxy-isoflavone	HMDB
3-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one, 9ci	HMDB
3-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one	HMDB
5,7,2',4'-Tetrahydroxy-isoflavone	HMDB

Chemical Formula

C₁₅H₁₀O₆

Average Molecular Weight

286.2363

Monoisotopic Molecular Weight

286.047738052

IUPAC Name

3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

Traditional Name

2'-hydroxygenistein

CAS Registry Number

1156-78-1

SMILES

OC1=CC(O)=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O

InChI Identifier

InChI=1S/C15H10O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-6,16-19H

InChI Key

GSSOWCUOWLMMRJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Isoflavone
Hydroxyisoflavonoid
Chromone
1-benzopyran
Benzopyran
Resorcinol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
Benzenoid
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

hydroxyisoflavone (CHEBI:70031 )
isoflavones (C12134 )
Isoflavonoids (C12134 )
Isoflavonoids (LMPK12050327 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0034014)
Cell membrane (HMDB: HMDB0034014)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034014)

Source

Exogenous

Exogenous (HMDB: HMDB0034014)

Food

Food (HMDB: HMDB0034014)

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)

Soy product

Other soy product (FooDB: FOOD00271)

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)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Endogenous

Plant

Animal

Animal (HMDB: HMDB0034014)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034014)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	270 - 273 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	2.59	ALOGPS
logP	2.77	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.6	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	73.66 m³·mol⁻¹	ChemAxon
Polarizability	27.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	164.704	30932474
DeepCCS	[M-H]-	162.346	30932474
DeepCCS	[M-2H]-	195.232	30932474
DeepCCS	[M+Na]+	170.797	30932474
AllCCS	[M+H]+	164.5	32859911
AllCCS	[M+H-H2O]+	160.7	32859911
AllCCS	[M+NH4]+	168.0	32859911
AllCCS	[M+Na]+	169.0	32859911
AllCCS	[M-H]-	164.1	32859911
AllCCS	[M+Na-2H]-	163.3	32859911
AllCCS	[M+HCOO]-	162.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2'-Hydroxygenistein	OC1=CC(O)=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O	4681.6	Standard polar	33892256
2'-Hydroxygenistein	OC1=CC(O)=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O	2843.6	Standard non polar	33892256
2'-Hydroxygenistein	OC1=CC(O)=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O	3073.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2'-Hydroxygenistein,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(O)=C3C2=O)C(O)=C1	3100.8	Semi standard non polar	33892256
2'-Hydroxygenistein,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC=C1C1=COC2=CC(O)=CC(O)=C2C1=O	3051.5	Semi standard non polar	33892256
2'-Hydroxygenistein,1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=CC=C(O)C=C3O)=COC2=C1	3119.8	Semi standard non polar	33892256
2'-Hydroxygenistein,1TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1O)=CO2	3085.9	Semi standard non polar	33892256
2'-Hydroxygenistein,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)=C1	3002.9	Semi standard non polar	33892256
2'-Hydroxygenistein,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)=C1	2976.4	Semi standard non polar	33892256
2'-Hydroxygenistein,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)=C1	3008.2	Semi standard non polar	33892256
2'-Hydroxygenistein,2TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=CC=C(O)C=C3O[Si](C)(C)C)=COC2=C1	2988.1	Semi standard non polar	33892256
2'-Hydroxygenistein,2TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC=C1C1=COC2=CC(O)=CC(O[Si](C)(C)C)=C2C1=O	2958.5	Semi standard non polar	33892256
2'-Hydroxygenistein,2TMS,isomer #6	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(C3=CC=C(O)C=C3O)=COC2=C1	3004.6	Semi standard non polar	33892256
2'-Hydroxygenistein,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)=C1	2915.1	Semi standard non polar	33892256
2'-Hydroxygenistein,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)=C1	2924.5	Semi standard non polar	33892256
2'-Hydroxygenistein,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)=C1	2914.9	Semi standard non polar	33892256
2'-Hydroxygenistein,3TMS,isomer #4	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(C3=CC=C(O)C=C3O[Si](C)(C)C)=COC2=C1	2909.8	Semi standard non polar	33892256
2'-Hydroxygenistein,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)=C1	2916.7	Semi standard non polar	33892256
2'-Hydroxygenistein,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(O)=C3C2=O)C(O)=C1	3390.8	Semi standard non polar	33892256
2'-Hydroxygenistein,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C1=COC2=CC(O)=CC(O)=C2C1=O	3339.2	Semi standard non polar	33892256
2'-Hydroxygenistein,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=CC=C(O)C=C3O)=COC2=C1	3401.5	Semi standard non polar	33892256
2'-Hydroxygenistein,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1O)=CO2	3365.7	Semi standard non polar	33892256
2'-Hydroxygenistein,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)=C1	3599.0	Semi standard non polar	33892256
2'-Hydroxygenistein,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)=C1	3584.0	Semi standard non polar	33892256
2'-Hydroxygenistein,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1	3552.8	Semi standard non polar	33892256
2'-Hydroxygenistein,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)=COC2=C1	3559.5	Semi standard non polar	33892256
2'-Hydroxygenistein,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C1=COC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	3526.4	Semi standard non polar	33892256
2'-Hydroxygenistein,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(C3=CC=C(O)C=C3O)=COC2=C1	3609.6	Semi standard non polar	33892256
2'-Hydroxygenistein,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)=C1	3677.5	Semi standard non polar	33892256
2'-Hydroxygenistein,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1	3660.6	Semi standard non polar	33892256
2'-Hydroxygenistein,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1	3632.7	Semi standard non polar	33892256
2'-Hydroxygenistein,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)=COC2=C1	3630.1	Semi standard non polar	33892256
2'-Hydroxygenistein,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1	3801.1	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 - 2'-Hydroxygenistein GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-0390000000-e070bd81e8144a8f57e1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Hydroxygenistein GC-MS (4 TMS) - 70eV, Positive	splash10-0mb9-3040190000-3575285d400806bec6c3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Hydroxygenistein 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 - 2'-Hydroxygenistein 10V, Positive-QTOF	splash10-000i-0090000000-286fba4f31f8fb93eb49	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxygenistein 20V, Positive-QTOF	splash10-000i-0090000000-4b594dca408dbed93fa3	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxygenistein 40V, Positive-QTOF	splash10-0uxr-3790000000-9e5519118c88d171aca9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxygenistein 10V, Negative-QTOF	splash10-000i-0090000000-839fbbc58c7b057175f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxygenistein 20V, Negative-QTOF	splash10-000i-0090000000-e7cf04d0c70b706ebbd1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxygenistein 40V, Negative-QTOF	splash10-0gc0-4980000000-c96bb8ee9097cc0923d7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxygenistein 10V, Negative-QTOF	splash10-000i-0090000000-3713e1ac18e8a67ad454	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxygenistein 20V, Negative-QTOF	splash10-000i-0090000000-5c8efa2c6b672fbcc81e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxygenistein 40V, Negative-QTOF	splash10-00kf-0290000000-ab88b6e61b5ec5990b07	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxygenistein 10V, Positive-QTOF	splash10-000i-0090000000-ad6070afb384abda8f3b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxygenistein 20V, Positive-QTOF	splash10-000i-0090000000-ad6070afb384abda8f3b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxygenistein 40V, Positive-QTOF	splash10-00kg-1790000000-a0a3ffd1355cff7eab24	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282074

PDB ID

Not Available

ChEBI ID

70031

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.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

2'-Hydroxygenistein → 6-[4-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)-3-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
2'-Hydroxygenistein → 6-{[3-(2,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Showing metabocard for 2'-Hydroxygenistein (HMDB0034014)

MOL for HMDB0034014 (2'-Hydroxygenistein)

3D MOL for HMDB0034014 (2'-Hydroxygenistein)

3D SDF for HMDB0034014 (2'-Hydroxygenistein)

3D-SDF for HMDB0034014 (2'-Hydroxygenistein)

PDB for HMDB0034014 (2'-Hydroxygenistein)

3D PDB for HMDB0034014 (2'-Hydroxygenistein)

SMILES for HMDB0034014 (2'-Hydroxygenistein)

INCHI for HMDB0034014 (2'-Hydroxygenistein)

Structure for HMDB0034014 (2'-Hydroxygenistein)

3D Structure for HMDB0034014 (2'-Hydroxygenistein)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions