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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-11 14:56:50 UTC

Update Date

2022-03-07 03:18:18 UTC

HMDB ID

HMDB0240518

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Formononetin 7-sulfate

Description

Formononetin 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 Formononetin 7-sulfate.

Structure

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

HMDB0240518
     RDKit          3D
Formononetin 7-sulfate
 36 38  0  0  0  0  0  0  0  0999 V2000
   -7.0246   -0.7859   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1228   -0.2754    0.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7681   -0.2679    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075    0.2179    1.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233    0.2340    1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474   -0.2621   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087   -0.2550   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088   -1.3635   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -1.3589   -1.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644   -0.3221   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250   -0.3595   -1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2278    0.7455   -0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5920    0.6862   -0.9783 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5877    0.1108    0.2992 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.2462   -1.3491    0.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2639    0.9143    1.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2090    0.2266   -0.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821    1.8980   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3285    1.9459    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346    0.8425   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729    0.8420    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241    1.8943    0.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981   -0.7607   -1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2732   -0.7549   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7682   -0.2995   -1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0656   -0.6443   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8189   -1.8702   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2387    0.6148    2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387    0.6206    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   -2.2776   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451   -1.2585   -1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4964   -0.6001   -0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365    2.7287    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    2.8390    0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040   -1.1464   -1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9272   -1.1494   -1.5219 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  2  0
 20 21  1  0
 21 22  2  0
  6 23  1  0
 23 24  2  0
 24  3  1  0
 21  7  1  0
 20 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  8 30  1  0
 11 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 23 35  1  0
 24 36  1  0
M  END


  Mrv1652310111916562D          

 24 26  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    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
    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
    2.1434    2.0625    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
    2.1434    1.2375    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
    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
  7  6  2  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 21  1  1  0  0  0  0
 21 11  1  0  0  0  0
 22  9  1  0  0  0  0
 22 15  1  0  0  0  0
 23 12  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  2  0  0  0  0
 24 20  2  0  0  0  0
 24 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240518

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O7S/c1-21-11-4-2-10(3-5-11)14-9-22-15-8-12(23-24(18,19)20)6-7-13(15)16(14)17/h2-9H,1H3,(H,18,19,20)

> <INCHI_KEY>
DSZBEWXQBVATQX-UHFFFAOYSA-N

> <FORMULA>
C16H12O7S

> <MOLECULAR_WEIGHT>
348.33

> <EXACT_MASS>
348.0303739

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
33.28922428979736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
2.4010184210000003

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.512533556261677

> <JCHEM_PKA_STRONGEST_BASIC>
-4.717039742019607

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
84.17609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.97e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240518
     RDKit          3D
Formononetin 7-sulfate
 36 38  0  0  0  0  0  0  0  0999 V2000
   -7.0246   -0.7859   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1228   -0.2754    0.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7681   -0.2679    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075    0.2179    1.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233    0.2340    1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474   -0.2621   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087   -0.2550   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088   -1.3635   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -1.3589   -1.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644   -0.3221   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250   -0.3595   -1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2278    0.7455   -0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5920    0.6862   -0.9783 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5877    0.1108    0.2992 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.2462   -1.3491    0.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2639    0.9143    1.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2090    0.2266   -0.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821    1.8980   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3285    1.9459    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346    0.8425   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729    0.8420    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241    1.8943    0.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981   -0.7607   -1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2732   -0.7549   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7682   -0.2995   -1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0656   -0.6443   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8189   -1.8702   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2387    0.6148    2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387    0.6206    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   -2.2776   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451   -1.2585   -1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4964   -0.6001   -0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365    2.7287    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    2.8390    0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040   -1.1464   -1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9272   -1.1494   -1.5219 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  2  0
 20 21  1  0
 21 22  2  0
  6 23  1  0
 23 24  2  0
 24  3  1  0
 21  7  1  0
 20 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  8 30  1  0
 11 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 23 35  1  0
 24 36  1  0
M  END

HEADER    PROTEIN                                 11-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-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   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   6.160   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       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   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       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.540  -0.000   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      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0       0.000  -0.000   0.000  0.00  0.00           S+0
CONECT    1   21                                                            
CONECT    2    4   10                                                       
CONECT    3    5   10                                                       
CONECT    4    2   11                                                       
CONECT    5    3   11                                                       
CONECT    6    7   12                                                       
CONECT    7    6   13                                                       
CONECT    8   12   15                                                       
CONECT    9   14   22                                                       
CONECT   10    2    3   14                                                  
CONECT   11    4    5   21                                                  
CONECT   12    6    8   23                                                  
CONECT   13    7   15   16                                                  
CONECT   14    9   10   16                                                  
CONECT   15    8   13   22                                                  
CONECT   16   13   14   17                                                  
CONECT   17   16                                                            
CONECT   18   24                                                            
CONECT   19   24                                                            
CONECT   20   24                                                            
CONECT   21    1   11                                                       
CONECT   22    9   15                                                       
CONECT   23   12   24                                                       
CONECT   24   18   19   20   23                                             
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0240518
HETATM    1  C1  UNL     1      -7.025  -0.786  -0.330  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.123  -0.275   0.655  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.768  -0.268   0.430  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.908   0.218   1.367  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.523   0.234   1.156  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.047  -0.262  -0.044  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.609  -0.255  -0.285  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.009  -1.363  -0.814  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.305  -1.359  -1.033  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.064  -0.322  -0.765  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.425  -0.359  -1.010  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.228   0.745  -0.724  1.00  0.00           C  
HETATM   13  O3  UNL     1       5.592   0.686  -0.978  1.00  0.00           O  
HETATM   14  S1  UNL     1       6.588   0.111   0.299  1.00  0.00           S  
HETATM   15  O4  UNL     1       6.246  -1.349   0.484  1.00  0.00           O  
HETATM   16  O5  UNL     1       6.264   0.914   1.514  1.00  0.00           O  
HETATM   17  O6  UNL     1       8.209   0.227  -0.120  1.00  0.00           O  
HETATM   18  C11 UNL     1       3.682   1.898  -0.190  1.00  0.00           C  
HETATM   19  C12 UNL     1       2.329   1.946   0.058  1.00  0.00           C  
HETATM   20  C13 UNL     1       1.535   0.842  -0.229  1.00  0.00           C  
HETATM   21  C14 UNL     1       0.173   0.842   0.002  1.00  0.00           C  
HETATM   22  O7  UNL     1      -0.324   1.894   0.489  1.00  0.00           O  
HETATM   23  C15 UNL     1      -2.898  -0.761  -1.012  1.00  0.00           C  
HETATM   24  C16 UNL     1      -4.273  -0.755  -0.753  1.00  0.00           C  
HETATM   25  H1  UNL     1      -6.768  -0.299  -1.300  1.00  0.00           H  
HETATM   26  H2  UNL     1      -8.066  -0.644  -0.039  1.00  0.00           H  
HETATM   27  H3  UNL     1      -6.819  -1.870  -0.456  1.00  0.00           H  
HETATM   28  H4  UNL     1      -4.239   0.615   2.318  1.00  0.00           H  
HETATM   29  H5  UNL     1      -1.839   0.621   1.902  1.00  0.00           H  
HETATM   30  H6  UNL     1      -0.547  -2.278  -1.070  1.00  0.00           H  
HETATM   31  H7  UNL     1       3.845  -1.258  -1.426  1.00  0.00           H  
HETATM   32  H8  UNL     1       8.496  -0.600  -0.597  1.00  0.00           H  
HETATM   33  H9  UNL     1       4.337   2.729   0.016  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.879   2.839   0.476  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.504  -1.146  -1.949  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.927  -1.149  -1.522  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   28
CONECT    5    6    6   29
CONECT    6    7   23
CONECT    7    8    8   21
CONECT    8    9   30
CONECT    9   10
CONECT   10   11   11   20
CONECT   11   12   31
CONECT   12   13   18   18
CONECT   13   14
CONECT   14   15   15   16   16
CONECT   14   17
CONECT   17   32
CONECT   18   19   33
CONECT   19   20   20   34
CONECT   20   21
CONECT   21   22   22
CONECT   23   24   24   35
CONECT   24   36
END

HMDB0240518
     RDKit          3D
Formononetin 7-sulfate
 36 38  0  0  0  0  0  0  0  0999 V2000
   -7.0246   -0.7859   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1228   -0.2754    0.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7681   -0.2679    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075    0.2179    1.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233    0.2340    1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474   -0.2621   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087   -0.2550   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088   -1.3635   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -1.3589   -1.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644   -0.3221   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250   -0.3595   -1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2278    0.7455   -0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5920    0.6862   -0.9783 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5877    0.1108    0.2992 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.2462   -1.3491    0.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2639    0.9143    1.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2090    0.2266   -0.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821    1.8980   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3285    1.9459    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346    0.8425   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729    0.8420    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241    1.8943    0.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981   -0.7607   -1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2732   -0.7549   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7682   -0.2995   -1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0656   -0.6443   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8189   -1.8702   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2387    0.6148    2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387    0.6206    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   -2.2776   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451   -1.2585   -1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4964   -0.6001   -0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365    2.7287    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    2.8390    0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040   -1.1464   -1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9272   -1.1494   -1.5219 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  2  0
 20 21  1  0
 21 22  2  0
  6 23  1  0
 23 24  2  0
 24  3  1  0
 21  7  1  0
 20 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  8 30  1  0
 11 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 23 35  1  0
 24 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Formononetin 7-sulfuric acid	Generator
Formononetin 7-sulphate	Generator
Formononetin 7-sulphuric acid	Generator
[3-(4-Methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxidanesulfonate	HMDB
[3-(4-Methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxidanesulphonate	HMDB
[3-(4-Methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxidanesulphonic acid	HMDB

Chemical Formula

C₁₆H₁₂O₇S

Average Molecular Weight

348.33

Monoisotopic Molecular Weight

348.0303739

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C16H12O7S/c1-21-11-4-2-10(3-5-11)14-9-22-15-8-12(23-24(18,19)20)6-7-13(15)16(14)17/h2-9H,1H3,(H,18,19,20)

InChI Key

DSZBEWXQBVATQX-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
Chromone
Arylsulfate
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Sulfate-ester
Sulfuric acid monoester
Pyran
Sulfuric acid ester
Heteroaromatic compound
Organic sulfuric acid or derivatives
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
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: HMDB0240518)

Food

Legumes (HMDB: HMDB0240518)

Soy

Soy (HMDB: HMDB0240518)

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	0.45	ALOGPS
logP	2.4	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	84.18 m³·mol⁻¹	ChemAxon
Polarizability	33.29 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]+	183.449	30932474
DeepCCS	[M-H]-	179.9	30932474
DeepCCS	[M-2H]-	215.974	30932474
DeepCCS	[M+Na]+	192.264	30932474
AllCCS	[M+H]+	177.7	32859911
AllCCS	[M+H-H2O]+	174.9	32859911
AllCCS	[M+NH4]+	180.3	32859911
AllCCS	[M+Na]+	181.1	32859911
AllCCS	[M-H]-	173.0	32859911
AllCCS	[M+Na-2H]-	172.3	32859911
AllCCS	[M+HCOO]-	171.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.84 minutes	32390414
Predicted by Siyang on May 30, 2022	13.6557 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.2 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2095.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	372.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	181.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	217.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	242.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	461.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	641.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	138.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1178.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	438.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1377.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	358.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	374.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	369.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	217.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	61.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Formononetin 7-sulfate	COC1=CC=C(C=C1)C1=COC2=C(C=CC(OS(O)(=O)=O)=C2)C1=O	4486.5	Standard polar	33892256
Formononetin 7-sulfate	COC1=CC=C(C=C1)C1=COC2=C(C=CC(OS(O)(=O)=O)=C2)C1=O	2914.1	Standard non polar	33892256
Formononetin 7-sulfate	COC1=CC=C(C=C1)C1=COC2=C(C=CC(OS(O)(=O)=O)=C2)C1=O	3208.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Formononetin 7-sulfate,1TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C3C2=O)C=C1	3302.8	Semi standard non polar	33892256
Formononetin 7-sulfate,1TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C3C2=O)C=C1	3088.3	Standard non polar	33892256
Formononetin 7-sulfate,1TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C3C2=O)C=C1	4449.5	Standard polar	33892256
Formononetin 7-sulfate,1TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	3534.3	Semi standard non polar	33892256
Formononetin 7-sulfate,1TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	3336.6	Standard non polar	33892256
Formononetin 7-sulfate,1TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4394.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Formononetin 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 - Formononetin 7-sulfate 10V, Negative-QTOF	splash10-0002-0009000000-3f1e4e3e924e9e8abf3a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-sulfate 20V, Negative-QTOF	splash10-0002-0009000000-5eb9114a843f2db1ac37	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-sulfate 40V, Negative-QTOF	splash10-0fk9-1195000000-52b5a576c838627cfb2d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-sulfate 10V, Positive-QTOF	splash10-0002-0019000000-a60a827a9cf015d99082	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-sulfate 20V, Positive-QTOF	splash10-014i-0093000000-c86f237844d0e499e70e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formononetin 7-sulfate 40V, Positive-QTOF	splash10-00p0-0191000000-36f18a96d2d02b59cf31	2021-09-22	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

FDB093710

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

156960887

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 Formononetin 7-sulfate (HMDB0240518)

MOL for HMDB0240518 (Formononetin 7-sulfate)

3D MOL for HMDB0240518 (Formononetin 7-sulfate)

3D SDF for HMDB0240518 (Formononetin 7-sulfate)

3D-SDF for HMDB0240518 (Formononetin 7-sulfate)

PDB for HMDB0240518 (Formononetin 7-sulfate)

3D PDB for HMDB0240518 (Formononetin 7-sulfate)

SMILES for HMDB0240518 (Formononetin 7-sulfate)

INCHI for HMDB0240518 (Formononetin 7-sulfate)

Structure for HMDB0240518 (Formononetin 7-sulfate)

3D Structure for HMDB0240518 (Formononetin 7-sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra