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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-08 18:43:37 UTC

Update Date

2022-03-07 03:18:17 UTC

HMDB ID

HMDB0240484

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Biochanin a 7-sulfate

Description

Biochanin a 7-sulfate 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. Based on a literature review very few articles have been published on Biochanin a 7-sulfate.

Structure

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

HMDB0240484
     RDKit          3D
Biochanin a 7-sulfate
 37 39  0  0  0  0  0  0  0  0999 V2000
    7.1742    0.3593    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2299   -0.4803    0.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8829   -0.2312    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1029   -1.1820   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503   -0.9861   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006    0.1234   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618    0.2863   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792    1.5118   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161    1.6485   -0.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892    0.6971   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541    0.8991   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -0.0900   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6352    0.1536   -0.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6066    0.7315    0.4907 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.3573    1.9573   -0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7782    1.0638    1.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7664   -0.3958    0.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8459   -1.3315   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955   -1.5544   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321   -2.7900    0.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679   -0.5403   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   -0.7573   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -1.8754    0.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870    1.0727    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507    0.8811    0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1544    0.3424    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3932   -0.0906    1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8554    1.3996    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571   -2.0732   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501   -1.7363   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    2.3223   -0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7026    1.8714   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6289   -1.1928    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5855   -2.1062   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7028   -3.5252    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    1.9537    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    1.6347    1.0569 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
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
  6 24  1  0
 24 25  2  0
 25  3  1  0
 22  7  1  0
 21 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  8 31  1  0
 11 32  1  0
 17 33  1  0
 18 34  1  0
 20 35  1  0
 24 36  1  0
 25 37  1  0
M  END

  Mrv1652310081920432D          

 25 27  0  0  0  0            999 V2000
    6.4302    4.5375    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
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 18 16  2  0  0  0  0
 22  1  1  0  0  0  0
 22 10  1  0  0  0  0
 23  8  1  0  0  0  0
 23 14  1  0  0  0  0
 24 11  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  2  0  0  0  0
 25 21  2  0  0  0  0
 25 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240484

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=COC2=CC(OS(O)(=O)=O)=CC(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O8S/c1-22-10-4-2-9(3-5-10)12-8-23-14-7-11(24-25(19,20)21)6-13(17)15(14)16(12)18/h2-8,17H,1H3,(H,19,20,21)

> <INCHI_KEY>
XSOANDKYUDOEER-UHFFFAOYSA-N

> <FORMULA>
C16H12O8S

> <MOLECULAR_WEIGHT>
364.32

> <EXACT_MASS>
364.02528852

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
34.144832407256956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
2.747453099333333

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.864344594608823

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.608309008913486

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7198943649229745

> <JCHEM_POLAR_SURFACE_AREA>
119.36

> <JCHEM_REFRACTIVITY>
86.15699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240484
     RDKit          3D
Biochanin a 7-sulfate
 37 39  0  0  0  0  0  0  0  0999 V2000
    7.1742    0.3593    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2299   -0.4803    0.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8829   -0.2312    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1029   -1.1820   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503   -0.9861   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006    0.1234   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618    0.2863   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792    1.5118   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161    1.6485   -0.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892    0.6971   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541    0.8991   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -0.0900   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6352    0.1536   -0.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6066    0.7315    0.4907 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.3573    1.9573   -0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7782    1.0638    1.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7664   -0.3958    0.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8459   -1.3315   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955   -1.5544   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321   -2.7900    0.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679   -0.5403   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   -0.7573   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -1.8754    0.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870    1.0727    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507    0.8811    0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1544    0.3424    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3932   -0.0906    1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8554    1.3996    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571   -2.0732   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501   -1.7363   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    2.3223   -0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7026    1.8714   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6289   -1.1928    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5855   -2.1062   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7028   -3.5252    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    1.9537    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    1.6347    1.0569 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
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
  6 24  1  0
 24 25  2  0
 25  3  1  0
 22  7  1  0
 21 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  8 31  1  0
 11 32  1  0
 17 33  1  0
 18 34  1  0
 20 35  1  0
 24 36  1  0
 25 37  1  0
M  END

HEADER    PROTEIN                                 08-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-19         0                                  
HETATM    1  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   6.160   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       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   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       2.667   6.160   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      -0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.540  -0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0      -0.000  -0.000   0.000  0.00  0.00           S+0
CONECT    1   22                                                            
CONECT    2    4    9                                                       
CONECT    3    5    9                                                       
CONECT    4    2   10                                                       
CONECT    5    3   10                                                       
CONECT    6   11   13                                                       
CONECT    7   11   14                                                       
CONECT    8   12   23                                                       
CONECT    9    2    3   12                                                  
CONECT   10    4    5   22                                                  
CONECT   11    6    7   24                                                  
CONECT   12    8    9   16                                                  
CONECT   13    6   15   17                                                  
CONECT   14    7   15   23                                                  
CONECT   15   13   14   16                                                  
CONECT   16   12   15   18                                                  
CONECT   17   13                                                            
CONECT   18   16                                                            
CONECT   19   25                                                            
CONECT   20   25                                                            
CONECT   21   25                                                            
CONECT   22    1   10                                                       
CONECT   23    8   14                                                       
CONECT   24   11   25                                                       
CONECT   25   19   20   21   24                                             
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0240484
HETATM    1  C1  UNL     1       7.174   0.359   0.766  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.230  -0.480   0.158  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.883  -0.231   0.066  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.103  -1.182  -0.574  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.750  -0.986  -0.696  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.101   0.123  -0.211  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.662   0.286  -0.365  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.179   1.512  -0.772  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.116   1.648  -0.908  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.989   0.697  -0.682  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.354   0.899  -0.842  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.287  -0.090  -0.609  1.00  0.00           C  
HETATM   13  O3  UNL     1      -5.635   0.154  -0.781  1.00  0.00           O  
HETATM   14  S1  UNL     1      -6.607   0.732   0.491  1.00  0.00           S  
HETATM   15  O4  UNL     1      -7.357   1.957  -0.005  1.00  0.00           O  
HETATM   16  O5  UNL     1      -5.778   1.064   1.693  1.00  0.00           O  
HETATM   17  O6  UNL     1      -7.766  -0.396   0.936  1.00  0.00           O  
HETATM   18  C11 UNL     1      -3.846  -1.331  -0.200  1.00  0.00           C  
HETATM   19  C12 UNL     1      -2.496  -1.554  -0.034  1.00  0.00           C  
HETATM   20  O7  UNL     1      -2.032  -2.790   0.375  1.00  0.00           O  
HETATM   21  C13 UNL     1      -1.568  -0.540  -0.275  1.00  0.00           C  
HETATM   22  C14 UNL     1      -0.212  -0.757  -0.111  1.00  0.00           C  
HETATM   23  O8  UNL     1       0.207  -1.875   0.260  1.00  0.00           O  
HETATM   24  C15 UNL     1       2.887   1.073   0.429  1.00  0.00           C  
HETATM   25  C16 UNL     1       4.251   0.881   0.555  1.00  0.00           C  
HETATM   26  H1  UNL     1       8.154   0.342   0.211  1.00  0.00           H  
HETATM   27  H2  UNL     1       7.393  -0.091   1.776  1.00  0.00           H  
HETATM   28  H3  UNL     1       6.855   1.400   0.881  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.557  -2.073  -0.975  1.00  0.00           H  
HETATM   30  H5  UNL     1       2.150  -1.736  -1.198  1.00  0.00           H  
HETATM   31  H6  UNL     1       0.881   2.322  -0.968  1.00  0.00           H  
HETATM   32  H7  UNL     1      -3.703   1.871  -1.163  1.00  0.00           H  
HETATM   33  H8  UNL     1      -7.629  -1.193   0.363  1.00  0.00           H  
HETATM   34  H9  UNL     1      -4.585  -2.106  -0.018  1.00  0.00           H  
HETATM   35  H10 UNL     1      -2.703  -3.525   0.550  1.00  0.00           H  
HETATM   36  H11 UNL     1       2.409   1.954   0.821  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.837   1.635   1.057  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   29
CONECT    5    6    6   30
CONECT    6    7   24
CONECT    7    8    8   22
CONECT    8    9   31
CONECT    9   10
CONECT   10   11   11   21
CONECT   11   12   32
CONECT   12   13   18   18
CONECT   13   14
CONECT   14   15   15   16   16
CONECT   14   17
CONECT   17   33
CONECT   18   19   34
CONECT   19   20   21   21
CONECT   20   35
CONECT   21   22
CONECT   22   23   23
CONECT   24   25   25   36
CONECT   25   37
END

HMDB0240484
     RDKit          3D
Biochanin a 7-sulfate
 37 39  0  0  0  0  0  0  0  0999 V2000
    7.1742    0.3593    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2299   -0.4803    0.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8829   -0.2312    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1029   -1.1820   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503   -0.9861   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006    0.1234   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618    0.2863   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792    1.5118   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161    1.6485   -0.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892    0.6971   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541    0.8991   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -0.0900   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6352    0.1536   -0.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6066    0.7315    0.4907 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.3573    1.9573   -0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7782    1.0638    1.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7664   -0.3958    0.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8459   -1.3315   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955   -1.5544   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321   -2.7900    0.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679   -0.5403   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   -0.7573   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -1.8754    0.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870    1.0727    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507    0.8811    0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1544    0.3424    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3932   -0.0906    1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8554    1.3996    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571   -2.0732   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501   -1.7363   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    2.3223   -0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7026    1.8714   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6289   -1.1928    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5855   -2.1062   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7028   -3.5252    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    1.9537    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    1.6347    1.0569 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
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
  6 24  1  0
 24 25  2  0
 25  3  1  0
 22  7  1  0
 21 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  8 31  1  0
 11 32  1  0
 17 33  1  0
 18 34  1  0
 20 35  1  0
 24 36  1  0
 25 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Biochanin a 7-sulfuric acid	Generator
Biochanin a 7-sulphate	Generator
Biochanin a 7-sulphuric acid	Generator
[5-Hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxidanesulfonate	HMDB
[5-Hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxidanesulphonate	HMDB
[5-Hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxidanesulphonic acid	HMDB

Chemical Formula

C₁₆H₁₂O₈S

Average Molecular Weight

364.32

Monoisotopic Molecular Weight

364.02528852

IUPAC Name

[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid

Traditional Name

[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=COC2=CC(OS(O)(=O)=O)=CC(O)=C2C1=O

InChI Identifier

InChI=1S/C16H12O8S/c1-22-10-4-2-9(3-5-10)12-8-23-14-7-11(24-25(19,20)21)6-13(17)15(14)16(12)18/h2-8,17H,1H3,(H,19,20,21)

InChI Key

XSOANDKYUDOEER-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
Isoflavone
Hydroxyisoflavonoid
Chromone
Benzopyran
1-benzopyran
Arylsulfate
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Alkyl aryl ether
Sulfate-ester
Sulfuric acid monoester
Pyran
Benzenoid
Sulfuric acid ester
Monocyclic benzene moiety
Vinylogous acid
Organic sulfuric acid or derivatives
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240484)

Food

Legumes (HMDB: HMDB0240484)

Soy

Soy (HMDB: HMDB0240484)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	0.71	ALOGPS
logP	2.75	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	86.16 m³·mol⁻¹	ChemAxon
Polarizability	34.14 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]+	181.714	30932474
DeepCCS	[M-H]-	179.198	30932474
DeepCCS	[M-2H]-	214.071	30932474
DeepCCS	[M+Na]+	190.361	30932474
AllCCS	[M+H]+	180.2	32859911
AllCCS	[M+H-H2O]+	177.5	32859911
AllCCS	[M+NH4]+	182.7	32859911
AllCCS	[M+Na]+	183.4	32859911
AllCCS	[M-H]-	174.9	32859911
AllCCS	[M+Na-2H]-	174.2	32859911
AllCCS	[M+HCOO]-	173.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Biochanin a 7-sulfate	COC1=CC=C(C=C1)C1=COC2=CC(OS(O)(=O)=O)=CC(O)=C2C1=O	4868.7	Standard polar	33892256
Biochanin a 7-sulfate	COC1=CC=C(C=C1)C1=COC2=CC(OS(O)(=O)=O)=CC(O)=C2C1=O	2978.5	Standard non polar	33892256
Biochanin a 7-sulfate	COC1=CC=C(C=C1)C1=COC2=CC(OS(O)(=O)=O)=CC(O)=C2C1=O	3283.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Biochanin a 7-sulfate,1TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3435.1	Semi standard non polar	33892256
Biochanin a 7-sulfate,1TMS,isomer #2	COC1=CC=C(C2=COC3=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	3456.7	Semi standard non polar	33892256
Biochanin a 7-sulfate,2TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3350.9	Semi standard non polar	33892256
Biochanin a 7-sulfate,2TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3287.9	Standard non polar	33892256
Biochanin a 7-sulfate,2TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	4280.6	Standard polar	33892256
Biochanin a 7-sulfate,1TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	3711.8	Semi standard non polar	33892256
Biochanin a 7-sulfate,1TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1	3709.3	Semi standard non polar	33892256
Biochanin a 7-sulfate,2TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	3867.7	Semi standard non polar	33892256
Biochanin a 7-sulfate,2TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	3789.5	Standard non polar	33892256
Biochanin a 7-sulfate,2TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4283.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Biochanin a 7-sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Biochanin a 7-sulfate 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 - Biochanin a 7-sulfate 10V, Negative-QTOF	splash10-03di-0009000000-6ed5e79838c030aff90c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biochanin a 7-sulfate 20V, Negative-QTOF	splash10-03di-0009000000-bba17f5a8e9514f4e209	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biochanin a 7-sulfate 40V, Negative-QTOF	splash10-01pc-1290000000-c7aaf51730f2ad3b19cc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biochanin a 7-sulfate 10V, Positive-QTOF	splash10-014i-0009000000-e979e94ed3fae8b3c45d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biochanin a 7-sulfate 20V, Positive-QTOF	splash10-000i-0091000000-102bed22711623e47d72	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biochanin a 7-sulfate 40V, Positive-QTOF	splash10-01q9-2294000000-adbbc86fb2d22d10db6b	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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	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

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

FDB093673

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156960879

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Biochanin a 7-sulfate (HMDB0240484)

MOL for HMDB0240484 (Biochanin a 7-sulfate)

3D MOL for HMDB0240484 (Biochanin a 7-sulfate)

3D SDF for HMDB0240484 (Biochanin a 7-sulfate)

3D-SDF for HMDB0240484 (Biochanin a 7-sulfate)

PDB for HMDB0240484 (Biochanin a 7-sulfate)

3D PDB for HMDB0240484 (Biochanin a 7-sulfate)

SMILES for HMDB0240484 (Biochanin a 7-sulfate)

INCHI for HMDB0240484 (Biochanin a 7-sulfate)

Structure for HMDB0240484 (Biochanin a 7-sulfate)

3D Structure for HMDB0240484 (Biochanin a 7-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra