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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2007-01-23 13:20:48 UTC

Update Date

2022-03-07 02:49:29 UTC

HMDB ID

HMDB0005808

Secondary Accession Numbers

HMDB05808

Metabolite Identification

Common Name

Formononetin

Description

Formononetin, also known as biochanin b, belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone. Thus, formononetin is considered to be a flavonoid. Formononetin is found, on average, in the highest concentration within a few different foods, such as milk (cow), soy beans (Glycine max), and sunflowers (Helianthus annuus) and in a lower concentration in miso, other soy product, and soy yogurt. Formononetin has also been detected, but not quantified in, several different foods, such as muscadine grapes (Vitis rotundifolia), wild celeries (Apium graveolens), strawberries (Fragaria X ananassa), ostrich ferns (Matteuccia struthiopteris), and red huckleberries (Vaccinium parvifolium). This could make formononetin a potential biomarker for the consumption of these foods. Formononetin 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 Formononetin.

Structure

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

HMDB0005808
     RDKit          3D
Formononetin
 32 34  0  0  0  0  0  0  0  0999 V2000
    6.0170    0.4665    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2826   -0.4715    0.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937   -0.4890    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931    0.4289    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061    0.3743    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761   -0.5985    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822   -0.6324   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013   -1.8012    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091   -1.7392   -0.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804   -0.6540   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757   -0.6361   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1456    0.5443   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5466    0.5055   -0.6271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725    1.7403   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106    1.7380   -0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210    0.5570   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499    0.5531   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446    1.6471   -0.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779   -1.5190   -0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -1.4626   -0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435    1.4393    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122   -0.0171    1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816    0.6275    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5415    1.2049    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756    1.0945    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   -2.7236    0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9880   -1.5855   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1033    0.6230    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0661    2.6306   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473    2.6484   -0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939   -2.2846   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548   -2.2090   -1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  2  0
 20  3  1  0
 17  7  1  0
 16 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  8 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 19 31  1  0
 20 32  1  0
M  END

Formononetin
  Mrv1572001071617322D          

 20 22  0  0  0  0            999 V2000
    3.2151   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005808

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3

> <INCHI_KEY>
HKQYGTCOTHHOMP-UHFFFAOYSA-N

> <FORMULA>
C16H12O4

> <MOLECULAR_WEIGHT>
268.268

> <EXACT_MASS>
268.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
27.857366992942122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
2.8763317673333333

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.478252867302431

> <JCHEM_PKA_STRONGEST_BASIC>
-4.71378120136908

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
74.1843

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formononetin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0005808
     RDKit          3D
Formononetin
 32 34  0  0  0  0  0  0  0  0999 V2000
    6.0170    0.4665    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2826   -0.4715    0.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937   -0.4890    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931    0.4289    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061    0.3743    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761   -0.5985    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822   -0.6324   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013   -1.8012    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091   -1.7392   -0.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804   -0.6540   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757   -0.6361   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1456    0.5443   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5466    0.5055   -0.6271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725    1.7403   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106    1.7380   -0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210    0.5570   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499    0.5531   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446    1.6471   -0.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779   -1.5190   -0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -1.4626   -0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435    1.4393    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122   -0.0171    1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816    0.6275    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5415    1.2049    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756    1.0945    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   -2.7236    0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9880   -1.5855   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1033    0.6230    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0661    2.6306   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473    2.6484   -0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939   -2.2846   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548   -2.2090   -1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  2  0
 20  3  1  0
 17  7  1  0
 16 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  8 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 19 31  1  0
 20 32  1  0
M  END

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Formononetin                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0       6.002  -2.387   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.668  -3.157   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.334  -2.387   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.001  -3.157   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.667  -2.387   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.667  -0.847   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.001  -0.077   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.334  -0.847   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.667  -0.077   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.667   1.463   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.001   2.233   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.334   1.463   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.334  -0.077   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.668  -0.847   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.002  -0.077   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.002   1.463   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -7.335   2.233   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.668   2.233   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.001  -0.847   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.001  -2.387   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   12                                                       
CONECT   19   13    9   20                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0005808
HETATM    1  C1  UNL     1       6.017   0.466   0.986  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.283  -0.471   0.263  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.894  -0.489   0.195  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.093   0.429   0.842  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.706   0.374   0.747  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.076  -0.598   0.002  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.382  -0.632  -0.081  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.101  -1.801   0.053  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.409  -1.739  -0.036  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.080  -0.654  -0.241  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.476  -0.636  -0.328  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.146   0.544  -0.548  1.00  0.00           C  
HETATM   13  O3  UNL     1      -6.547   0.505  -0.627  1.00  0.00           O  
HETATM   14  C11 UNL     1      -4.473   1.740  -0.689  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.111   1.738  -0.606  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.421   0.557  -0.385  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.050   0.553  -0.302  1.00  0.00           C  
HETATM   18  O4  UNL     1      -0.445   1.647  -0.431  1.00  0.00           O  
HETATM   19  C15 UNL     1       1.878  -1.519  -0.647  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.263  -1.463  -0.550  1.00  0.00           C  
HETATM   21  H1  UNL     1       5.543   1.439   1.117  1.00  0.00           H  
HETATM   22  H2  UNL     1       6.312  -0.017   1.964  1.00  0.00           H  
HETATM   23  H3  UNL     1       6.982   0.627   0.421  1.00  0.00           H  
HETATM   24  H4  UNL     1       3.541   1.205   1.434  1.00  0.00           H  
HETATM   25  H5  UNL     1       1.076   1.095   1.255  1.00  0.00           H  
HETATM   26  H6  UNL     1      -0.568  -2.724   0.225  1.00  0.00           H  
HETATM   27  H7  UNL     1      -4.988  -1.585  -0.215  1.00  0.00           H  
HETATM   28  H8  UNL     1      -7.103   0.623   0.210  1.00  0.00           H  
HETATM   29  H9  UNL     1      -5.066   2.631  -0.860  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.547   2.648  -0.711  1.00  0.00           H  
HETATM   31  H11 UNL     1       1.394  -2.285  -1.233  1.00  0.00           H  
HETATM   32  H12 UNL     1       3.855  -2.209  -1.079  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   24
CONECT    5    6    6   25
CONECT    6    7   19
CONECT    7    8    8   17
CONECT    8    9   26
CONECT    9   10
CONECT   10   11   11   16
CONECT   11   12   27
CONECT   12   13   14   14
CONECT   13   28
CONECT   14   15   29
CONECT   15   16   16   30
CONECT   16   17
CONECT   17   18   18
CONECT   19   20   20   31
CONECT   20   32
END

HMDB0005808
     RDKit          3D
Formononetin
 32 34  0  0  0  0  0  0  0  0999 V2000
    6.0170    0.4665    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2826   -0.4715    0.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937   -0.4890    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931    0.4289    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061    0.3743    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761   -0.5985    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822   -0.6324   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013   -1.8012    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091   -1.7392   -0.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804   -0.6540   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757   -0.6361   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1456    0.5443   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5466    0.5055   -0.6271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725    1.7403   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106    1.7380   -0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210    0.5570   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499    0.5531   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446    1.6471   -0.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779   -1.5190   -0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -1.4626   -0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435    1.4393    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122   -0.0171    1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816    0.6275    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5415    1.2049    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756    1.0945    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   -2.7236    0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9880   -1.5855   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1033    0.6230    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0661    2.6306   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473    2.6484   -0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939   -2.2846   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548   -2.2090   -1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  2  0
 20  3  1  0
 17  7  1  0
 16 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  8 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 19 31  1  0
 20 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4'-O-Methyldaidzein	ChEBI
7-Hydroxy-3-(4-methoxyphenyl)-4-benzopyrone	ChEBI
7-Hydroxy-3-(4-methoxyphenyl)-4H-benzopyran-4-one	ChEBI
7-Hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one	ChEBI
7-Hydroxy-4'-methoxyisoflavone	ChEBI
Biochanin b	ChEBI
Formononetol	ChEBI
Formononetin, 4-(14)C-labeled	MeSH
7-Hydroxy-3-(4-methoxyphenyl)-4H-benzopyran-4-one(9ci)	HMDB
7-Hydroxy-4'-methoxy-isoflavone	HMDB
7-Hydroxy-4'-methoxy-isoflavone (8ci)	HMDB

Chemical Formula

C₁₆H₁₂O₄

Average Molecular Weight

268.268

Monoisotopic Molecular Weight

268.073558866

IUPAC Name

7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one

Traditional Name

formononetin

CAS Registry Number

485-72-3

SMILES

COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O

InChI Identifier

InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3

InChI Key

HKQYGTCOTHHOMP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

4'-O-methylisoflavones

Alternative Parents

Substituents

4p-o-methylisoflavone
Hydroxyisoflavonoid
Isoflavone
Chromone
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Organoheterocyclic compound
Ether
Oxacycle
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

methoxyisoflavone (CHEBI:18088 )
7-hydroxyisoflavones (CHEBI:18088 )
isoflavones (C00858 )
Isoflavonoids (C00858 )
Isoflavonoids (LMPK12050037 )
a 4'-methoxyisoflavone (FORMONONETIN )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0005808)

Biofluid or Excreta

Blood (HMDB: HMDB0005808)
Urine (HMDB: HMDB0005808)

Excreta

Biofluid or Excreta

Urine (PMID: 15506819)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Cellular substructure

Membrane (HMDB: HMDB0005808)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0005808)

Source

Exogenous

Food

Food (HMDB: HMDB0005808)
Legumes (HMDB: HMDB0005808)

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 (HMDB: HMDB0005808)

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)

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Endogenous

Plant

Animal

Animal (HMDB: HMDB0005808)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

pesticide (HMDB: HMDB0005808)

EC 5.99.1.2 (DNA topoisomerase) inhibitor (HMDB: HMDB0005808)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	256 - 258 °C	Not Available
Boiling Point	479.40 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	157.3 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.960 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Baker	169.037	30932474
[M-H]-	Not Available	169.037	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001932

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.04 g/L	ALOGPS
logP	3.56	ALOGPS
logP	2.88	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	6.48	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	74.18 m³·mol⁻¹	ChemAxon
Polarizability	27.86 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
DarkChem	[M+H]+	163.479	31661259
DarkChem	[M-H]-	164.465	31661259
DeepCCS	[M+H]+	166.498	30932474
DeepCCS	[M-H]-	164.14	30932474
DeepCCS	[M-2H]-	197.026	30932474
DeepCCS	[M+Na]+	172.591	30932474
AllCCS	[M+H]+	161.5	32859911
AllCCS	[M+H-H2O]+	157.5	32859911
AllCCS	[M+NH4]+	165.1	32859911
AllCCS	[M+Na]+	166.2	32859911
AllCCS	[M-H]-	164.1	32859911
AllCCS	[M+Na-2H]-	163.4	32859911
AllCCS	[M+HCOO]-	162.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Formononetin	COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O	3696.4	Standard polar	33892256
Formononetin	COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O	2647.8	Standard non polar	33892256
Formononetin	COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O	2890.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Formononetin,1TMS,isomer #1	COC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=CC=C3C2=O)C=C1	2999.2	Semi standard non polar	33892256
Formononetin,1TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	3195.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Formononetin GC-EI-TOF (Non-derivatized)	splash10-0016-2914000000-92598f879b703e3e34be	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Formononetin GC-EI-TOF (Non-derivatized)	splash10-0016-2914000000-92598f879b703e3e34be	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-0490000000-e26e3143b0047535b40c	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin GC-MS (1 TMS) - 70eV, Positive	splash10-02or-3897000000-5e35eab52b4bd3010fa5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Formononetin ESI-TOF 50V, Negative-QTOF	splash10-006t-0960000000-882facb1d6090879f469	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Formononetin ESI-TOF 30V, Negative-QTOF	splash10-006t-0960000000-882facb1d6090879f469	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Formononetin ESI-TOF 10V, Negative-QTOF	splash10-006t-0960000000-882facb1d6090879f469	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Formononetin ESI-TOF 40V, Negative-QTOF	splash10-0fk9-0390000000-60bac2bf99a8a69fbfa0	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Formononetin ESI-TOF 20V, Negative-QTOF	splash10-0fk9-0390000000-60bac2bf99a8a69fbfa0	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Formononetin ESI-TOF , Negative-QTOF	splash10-0fk9-0390000000-60bac2bf99a8a69fbfa0	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Formononetin ESI-TOF 50V, Negative-QTOF	splash10-006t-0960000000-882facb1d6090879f469	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Formononetin ESI-TOF 30V, Negative-QTOF	splash10-0udi-0090000000-c85f2c5d083aef27307a	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Formononetin ESI-TOF 10V, Negative-QTOF	splash10-014i-0090000000-1c961341bd2d8a5a1789	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Formononetin ESI-TOF 40V, Negative-QTOF	splash10-0fk9-0390000000-60bac2bf99a8a69fbfa0	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Formononetin ESI-TOF 20V, Negative-QTOF	splash10-0uxr-0090000000-0755787b026efa8867b7	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Formononetin ESI-TOF , Negative-QTOF	splash10-014i-0090000000-9e7db78f88f3bcea3676	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Formononetin DI-ESI-qTof , Positive-QTOF	splash10-0fvj-0590000000-7aa92270f764672f14e0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Formononetin DI-ESI-qTof , Negative-QTOF	splash10-0fka-0590000000-9b048aa233ab295b38b6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Formononetin LC-ESI-qTof , Positive-QTOF	splash10-0ftb-3960000000-589c4d2db0e1616f048e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Formononetin LC-ESI-QTOF , negative-QTOF	splash10-0uxr-0290000000-14118223ff7a3a92da15	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Formononetin LC-ESI-QTOF , negative-QTOF	splash10-014i-0090000000-641b16fcdf1e38d31ff3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Formononetin LC-ESI-QTOF , negative-QTOF	splash10-0udi-0090000000-b0f1307bbe6403a8d785	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Formononetin LC-ESI-QTOF , negative-QTOF	splash10-0fl1-0970000000-c5c59bf872295bb5bd11	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 10V, Positive-QTOF	splash10-014i-0090000000-4e62264d96d83f1006b4	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 20V, Positive-QTOF	splash10-014i-0090000000-594ebd436c98639ce817	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 40V, Positive-QTOF	splash10-000i-4960000000-5532b99421a0a70d5ff2	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 10V, Negative-QTOF	splash10-014i-0090000000-620f35334e7fd7404576	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 20V, Negative-QTOF	splash10-014i-0090000000-263722926d00078660ba	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 40V, Negative-QTOF	splash10-00kr-4970000000-6aab7e0d78fd4ac98c77	2015-05-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected and Quantified	0.0007 (0.0002-0.0011) umol/mmol creatinine	Adult (>18 years old)	Both	Normal	24023812	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 395	15506819	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 395	16507649	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 395	20067656	details

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

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Formononetin

METLIN ID

Not Available

PubChem Compound

5280378

PDB ID

Not Available

ChEBI ID

18088

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1504451

References

Synthesis Reference

Whalley J L; Bond T J; Botting N P Synthesis of 13C labelled daidzein and formononetin. Bioorganic & medicinal chemistry letters (1998), 8(18), 2569-72.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Park J, Kim SH, Cho D, Kim TS: Formononetin, a phyto-oestrogen, and its metabolites up-regulate interleukin-4 production in activated T cells via increased AP-1 DNA binding activity. Immunology. 2005 Sep;116(1):71-81. [PubMed:16108819 ]

Showing metabocard for Formononetin (HMDB0005808)

MOL for HMDB0005808 (Formononetin)

3D MOL for HMDB0005808 (Formononetin)

3D SDF for HMDB0005808 (Formononetin)

3D-SDF for HMDB0005808 (Formononetin)

PDB for HMDB0005808 (Formononetin)

3D PDB for HMDB0005808 (Formononetin)

SMILES for HMDB0005808 (Formononetin)

INCHI for HMDB0005808 (Formononetin)

Structure for HMDB0005808 (Formononetin)

3D Structure for HMDB0005808 (Formononetin)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra