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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:45:13 UTC

Update Date

2022-03-07 02:53:56 UTC

HMDB ID

HMDB0033979

Secondary Accession Numbers

HMDB33979

Metabolite Identification

Common Name

7-Hydroxy-2-methylisoflavone

Description

7-Hydroxy-2-methylisoflavone 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, 7-hydroxy-2-methylisoflavone is considered to be a flavonoid. 7-Hydroxy-2-methylisoflavone has been detected, but not quantified in, several different foods, such as herbal tea, green tea, red tea, black tea, and herbs and spices. This could make 7-hydroxy-2-methylisoflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-Hydroxy-2-methylisoflavone.

Structure

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

HMDB0033979
     RDKit          3D
7-Hydroxy-2-methylisoflavone
 31 33  0  0  0  0  0  0  0  0999 V2000
   -0.8220   -0.6693   -2.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759   -0.3916   -1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -0.4565   -1.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689   -0.2155   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -0.2917   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965   -0.0401    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7655   -0.1233    0.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008    0.2935    1.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428    0.3753    1.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    0.1170    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320    0.2013    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307    0.5032    2.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   -0.0600   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832    0.0136    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614   -1.1059    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0425   -0.9636    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417    0.2797    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8477    1.3989    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780    1.2688    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469   -1.7143   -2.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241   -0.0049   -3.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8666   -0.6458   -2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024   -0.5554   -1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3248    0.6814    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853    0.4863    2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    0.6366    2.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -2.0689    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371   -1.8575    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7088    0.3686    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3326    2.3619    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790    2.1784   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13  2  2  0
 19 14  1  0
 10  4  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
 19 31  1  0
M  END

  Mrv0541 05061307282D          

 19 21  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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
    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
    4.2868    2.4750    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 10  1  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 18 16  2  0  0  0  0
 19 10  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033979

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C(=O)C2=C(O1)C=C(O)C=C2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O3/c1-10-15(11-5-3-2-4-6-11)16(18)13-8-7-12(17)9-14(13)19-10/h2-9,17H,1H3

> <INCHI_KEY>
BBCDTCKKROIGAB-UHFFFAOYSA-N

> <FORMULA>
C16H12O3

> <MOLECULAR_WEIGHT>
252.2647

> <EXACT_MASS>
252.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.759922751067023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-2-methyl-3-phenyl-4H-chromen-4-one

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.236075742999999

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.469582660753421

> <JCHEM_PKA_STRONGEST_BASIC>
-5.358615551224788

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
73.54020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-2-methyl-3-phenylchromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033979
     RDKit          3D
7-Hydroxy-2-methylisoflavone
 31 33  0  0  0  0  0  0  0  0999 V2000
   -0.8220   -0.6693   -2.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759   -0.3916   -1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -0.4565   -1.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689   -0.2155   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -0.2917   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965   -0.0401    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7655   -0.1233    0.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008    0.2935    1.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428    0.3753    1.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    0.1170    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320    0.2013    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307    0.5032    2.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   -0.0600   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832    0.0136    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614   -1.1059    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0425   -0.9636    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417    0.2797    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8477    1.3989    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780    1.2688    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469   -1.7143   -2.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241   -0.0049   -3.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8666   -0.6458   -2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024   -0.5554   -1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3248    0.6814    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853    0.4863    2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    0.6366    2.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -2.0689    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371   -1.8575    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7088    0.3686    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3326    2.3619    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790    2.1784   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13  2  2  0
 19 14  1  0
 10  4  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
 19 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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   3.850   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       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3   11                                                       
CONECT    6    4   11                                                       
CONECT    7    8   12                                                       
CONECT    8    7   13                                                       
CONECT    9   12   14                                                       
CONECT   10    1   15   19                                                  
CONECT   11    5    6   15                                                  
CONECT   12    7    9   17                                                  
CONECT   13    8   14   16                                                  
CONECT   14    9   13   19                                                  
CONECT   15   10   11   16                                                  
CONECT   16   13   15   18                                                  
CONECT   17   12                                                            
CONECT   18   16                                                            
CONECT   19   10   14                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0033979
HETATM    1  C1  UNL     1      -0.822  -0.669  -2.494  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.076  -0.392  -1.320  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.368  -0.457  -1.443  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.169  -0.215  -0.422  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.557  -0.292  -0.580  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.396  -0.040   0.483  1.00  0.00           C  
HETATM    7  O2  UNL     1       5.766  -0.123   0.296  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.901   0.293   1.733  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.543   0.375   1.916  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.710   0.117   0.828  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.332   0.201   1.017  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.131   0.503   2.146  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.450  -0.060  -0.080  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.883   0.014   0.062  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.661  -1.106   0.228  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.043  -0.964   0.363  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.642   0.280   0.333  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.848   1.399   0.165  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.478   1.269   0.031  1.00  0.00           C  
HETATM   20  H1  UNL     1      -0.547  -1.714  -2.822  1.00  0.00           H  
HETATM   21  H2  UNL     1      -0.624  -0.005  -3.340  1.00  0.00           H  
HETATM   22  H3  UNL     1      -1.867  -0.646  -2.195  1.00  0.00           H  
HETATM   23  H4  UNL     1       3.902  -0.555  -1.576  1.00  0.00           H  
HETATM   24  H5  UNL     1       6.325   0.681   0.007  1.00  0.00           H  
HETATM   25  H6  UNL     1       4.585   0.486   2.551  1.00  0.00           H  
HETATM   26  H7  UNL     1       2.098   0.637   2.889  1.00  0.00           H  
HETATM   27  H8  UNL     1      -2.175  -2.069   0.249  1.00  0.00           H  
HETATM   28  H9  UNL     1      -4.637  -1.858   0.493  1.00  0.00           H  
HETATM   29  H10 UNL     1      -5.709   0.369   0.438  1.00  0.00           H  
HETATM   30  H11 UNL     1      -4.333   2.362   0.144  1.00  0.00           H  
HETATM   31  H12 UNL     1      -1.879   2.178  -0.100  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   13   13
CONECT    3    4
CONECT    4    5    5   10
CONECT    5    6   23
CONECT    6    7    8    8
CONECT    7   24
CONECT    8    9   25
CONECT    9   10   10   26
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   15   19
CONECT   15   16   27
CONECT   16   17   17   28
CONECT   17   18   29
CONECT   18   19   19   30
CONECT   19   31
END

HMDB0033979
     RDKit          3D
7-Hydroxy-2-methylisoflavone
 31 33  0  0  0  0  0  0  0  0999 V2000
   -0.8220   -0.6693   -2.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759   -0.3916   -1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -0.4565   -1.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689   -0.2155   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -0.2917   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965   -0.0401    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7655   -0.1233    0.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008    0.2935    1.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428    0.3753    1.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    0.1170    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320    0.2013    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307    0.5032    2.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   -0.0600   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832    0.0136    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614   -1.1059    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0425   -0.9636    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417    0.2797    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8477    1.3989    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780    1.2688    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469   -1.7143   -2.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241   -0.0049   -3.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8666   -0.6458   -2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024   -0.5554   -1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3248    0.6814    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853    0.4863    2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    0.6366    2.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -2.0689    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371   -1.8575    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7088    0.3686    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3326    2.3619    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790    2.1784   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13  2  2  0
 19 14  1  0
 10  4  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
 19 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-Hydroxy-2-methyl-3-phenyl-4H-1-benzopyran-4-one, 9ci	HMDB
7-Hydroxy-2-methyl-3-phenyl-4H-chromen-4-one	HMDB

Chemical Formula

C₁₆H₁₂O₃

Average Molecular Weight

252.2647

Monoisotopic Molecular Weight

252.07864425

IUPAC Name

7-hydroxy-2-methyl-3-phenyl-4H-chromen-4-one

Traditional Name

7-hydroxy-2-methyl-3-phenylchromen-4-one

CAS Registry Number

2859-88-3

SMILES

CC1=C(C(=O)C2=C(O1)C=C(O)C=C2)C1=CC=CC=C1

InChI Identifier

InChI=1S/C16H12O3/c1-10-15(11-5-3-2-4-6-11)16(18)13-8-7-12(17)9-14(13)19-10/h2-9,17H,1H3

InChI Key

BBCDTCKKROIGAB-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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050001 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033979)
Cell membrane (HMDB: HMDB0033979)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033979)

Source

Exogenous

Exogenous (HMDB: HMDB0033979)

Food

Food (HMDB: HMDB0033979)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0033979)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033979)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	240 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	77.29 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.063 g/L	ALOGPS
logP	3.71	ALOGPS
logP	3.24	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.47	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	73.54 m³·mol⁻¹	ChemAxon
Polarizability	26.76 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]+	157.485	31661259
DarkChem	[M-H]-	156.626	31661259
DeepCCS	[M+H]+	159.753	30932474
DeepCCS	[M-H]-	157.394	30932474
DeepCCS	[M-2H]-	190.351	30932474
DeepCCS	[M+Na]+	165.846	30932474
AllCCS	[M+H]+	156.6	32859911
AllCCS	[M+H-H2O]+	152.5	32859911
AllCCS	[M+NH4]+	160.4	32859911
AllCCS	[M+Na]+	161.5	32859911
AllCCS	[M-H]-	159.6	32859911
AllCCS	[M+Na-2H]-	158.7	32859911
AllCCS	[M+HCOO]-	157.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxy-2-methylisoflavone	CC1=C(C(=O)C2=C(O1)C=C(O)C=C2)C1=CC=CC=C1	3287.6	Standard polar	33892256
7-Hydroxy-2-methylisoflavone	CC1=C(C(=O)C2=C(O1)C=C(O)C=C2)C1=CC=CC=C1	2407.8	Standard non polar	33892256
7-Hydroxy-2-methylisoflavone	CC1=C(C(=O)C2=C(O1)C=C(O)C=C2)C1=CC=CC=C1	2606.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxy-2-methylisoflavone,1TMS,isomer #1	CC1=C(C2=CC=CC=C2)C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O1	2527.8	Semi standard non polar	33892256
7-Hydroxy-2-methylisoflavone,1TBDMS,isomer #1	CC1=C(C2=CC=CC=C2)C(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O1	2790.0	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 - 7-Hydroxy-2-methylisoflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uki-0290000000-4eb26d24aca0250a1563	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-2-methylisoflavone GC-MS (1 TMS) - 70eV, Positive	splash10-00di-4396000000-e3706b4b4bf685b5b3d2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-2-methylisoflavone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-2-methylisoflavone 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 - 7-Hydroxy-2-methylisoflavone 10V, Positive-QTOF	splash10-0udi-0090000000-6cc9c03d10d9e05773a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 20V, Positive-QTOF	splash10-0udi-0090000000-93e0debb96bc6b7166d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 40V, Positive-QTOF	splash10-000l-3970000000-b73cef2c24642d4d5647	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 10V, Negative-QTOF	splash10-0udi-0090000000-9b22a0fedc6a830f4b0b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 20V, Negative-QTOF	splash10-0udi-0090000000-348fdfdb29e4084fc1a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 40V, Negative-QTOF	splash10-0670-4940000000-5b49db4a7162cdd8dd3d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 10V, Positive-QTOF	splash10-0udi-0090000000-8d91e33e4298322ba53d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 20V, Positive-QTOF	splash10-0udi-0090000000-2ff4ff18f1e08338b090	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 40V, Positive-QTOF	splash10-00ko-6910000000-91a595f34824e0b31ddd	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 10V, Negative-QTOF	splash10-0udi-0090000000-aedd17caff57899b7eff	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 20V, Negative-QTOF	splash10-0udi-0090000000-aedd17caff57899b7eff	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-2-methylisoflavone 40V, Negative-QTOF	splash10-07ie-0950000000-051563aba2bf4352ef98	2021-09-25	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

FDB012211

KNApSAcK ID

C00009379

Chemspider ID

4529060

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5380976

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1839591

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 7-Hydroxy-2-methylisoflavone (HMDB0033979)

MOL for HMDB0033979 (7-Hydroxy-2-methylisoflavone)

3D MOL for HMDB0033979 (7-Hydroxy-2-methylisoflavone)

3D SDF for HMDB0033979 (7-Hydroxy-2-methylisoflavone)

3D-SDF for HMDB0033979 (7-Hydroxy-2-methylisoflavone)

PDB for HMDB0033979 (7-Hydroxy-2-methylisoflavone)

3D PDB for HMDB0033979 (7-Hydroxy-2-methylisoflavone)

SMILES for HMDB0033979 (7-Hydroxy-2-methylisoflavone)

INCHI for HMDB0033979 (7-Hydroxy-2-methylisoflavone)

Structure for HMDB0033979 (7-Hydroxy-2-methylisoflavone)

3D Structure for HMDB0033979 (7-Hydroxy-2-methylisoflavone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra