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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2020-11-01 17:54:13 UTC

Update Date

2022-03-07 03:18:20 UTC

HMDB ID

HMDB0240698

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Daidzein 4'-sulfate

Description

Daidzein 4'-sulfate 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. Based on a literature review very few articles have been published on Daidzein 4'-sulfate.

Structure

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

HMDB0240698
     RDKit          3D
Daidzein 4'-sulfate
 33 35  0  0  0  0  0  0  0  0999 V2000
    0.9849    2.0444   -0.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    0.8587   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533   -0.2290   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8966   -0.0273   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111    0.8990    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8967    1.0826    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591    0.3398   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0243    0.5495   -0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0120   -0.3834    0.6444 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.2507   -1.6131    1.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4170    0.3673    1.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3311   -0.8920   -0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424   -0.5795   -1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -0.7716   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -1.4801   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -1.6496   -0.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838   -0.6440   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519   -0.8723   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907    0.2215   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8596    0.0227   -0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019    1.5086   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.6878   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462    0.6359   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    1.4956    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3059    1.8233    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0659   -1.6979   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536   -1.1562   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572   -1.4910   -1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757   -2.3557   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286   -1.8857   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2919   -0.8806   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6354    2.3829   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244    2.6892   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  7 13  1  0
 13 14  2  0
  3 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23  2  1  0
 14  4  1  0
 23 17  1  0
  5 24  1  0
  6 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 18 30  1  0
 20 31  1  0
 21 32  1  0
 22 33  1  0
M  END

  Mrv1652310051706132D          

 23 25  0  0  0  0            999 V2000
    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
    0.7145    2.0625    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
    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
    5.7158    3.3000    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
    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
    6.4302    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052    4.5375    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
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  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
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 17 15  2  0  0  0  0
 21  8  1  0  0  0  0
 21 14  1  0  0  0  0
 22 11  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  2  0  0  0  0
 23 20  2  0  0  0  0
 23 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240698

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O7S/c16-10-3-6-12-14(7-10)21-8-13(15(12)17)9-1-4-11(5-2-9)22-23(18,19)20/h1-8,16H,(H,18,19,20)

> <INCHI_KEY>
CQRHJEVIKOKQMO-UHFFFAOYSA-N

> <FORMULA>
C15H10O7S

> <MOLECULAR_WEIGHT>
334.3

> <EXACT_MASS>
334.014723836

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
31.100485993208025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
2.255124365

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.4781867667351785

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4228834960275414

> <JCHEM_PKA_STRONGEST_BASIC>
-5.336944574786274

> <JCHEM_POLAR_SURFACE_AREA>
110.13

> <JCHEM_REFRACTIVITY>
79.6938

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240698
     RDKit          3D
Daidzein 4'-sulfate
 33 35  0  0  0  0  0  0  0  0999 V2000
    0.9849    2.0444   -0.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    0.8587   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533   -0.2290   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8966   -0.0273   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111    0.8990    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8967    1.0826    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591    0.3398   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0243    0.5495   -0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0120   -0.3834    0.6444 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.2507   -1.6131    1.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4170    0.3673    1.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3311   -0.8920   -0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424   -0.5795   -1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -0.7716   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -1.4801   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -1.6496   -0.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838   -0.6440   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519   -0.8723   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907    0.2215   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8596    0.0227   -0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019    1.5086   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.6878   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462    0.6359   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    1.4956    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3059    1.8233    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0659   -1.6979   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536   -1.1562   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572   -1.4910   -1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757   -2.3557   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286   -1.8857   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2919   -0.8806   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6354    2.3829   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244    2.6892   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  7 13  1  0
 13 14  2  0
  3 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23  2  1  0
 14  4  1  0
 23 17  1  0
  5 24  1  0
  6 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 18 30  1  0
 20 31  1  0
 21 32  1  0
 22 33  1  0
M  END

HEADER    PROTEIN                                 05-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-OCT-17         0                                  
HETATM    1  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   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       2.667   4.620   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       1.334   2.310   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       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   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       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      12.003  10.010   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      13.543   8.470   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.463   8.470   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   23  S   UNK     0      12.003   8.470   0.000  0.00  0.00           S+0
CONECT    1    4    9                                                       
CONECT    2    5    9                                                       
CONECT    3    6   10                                                       
CONECT    4    1   11                                                       
CONECT    5    2   11                                                       
CONECT    6    3   12                                                       
CONECT    7   10   14                                                       
CONECT    8   13   21                                                       
CONECT    9    1    2   13                                                  
CONECT   10    3    7   16                                                  
CONECT   11    4    5   22                                                  
CONECT   12    6   14   15                                                  
CONECT   13    8    9   15                                                  
CONECT   14    7   12   21                                                  
CONECT   15   12   13   17                                                  
CONECT   16   10                                                            
CONECT   17   15                                                            
CONECT   18   23                                                            
CONECT   19   23                                                            
CONECT   20   23                                                            
CONECT   21    8   14                                                       
CONECT   22   11   23                                                       
CONECT   23   18   19   20   22                                             
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0240698
HETATM    1  O1  UNL     1       0.985   2.044  -0.206  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.390   0.859  -0.195  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.553  -0.229  -0.224  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.897  -0.027  -0.270  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.511   0.899   0.551  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.897   1.083   0.497  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.659   0.340  -0.375  1.00  0.00           C  
HETATM    8  O2  UNL     1      -5.024   0.550  -0.399  1.00  0.00           O  
HETATM    9  S1  UNL     1      -6.012  -0.383   0.644  1.00  0.00           S  
HETATM   10  O3  UNL     1      -5.251  -1.613   1.071  1.00  0.00           O  
HETATM   11  O4  UNL     1      -6.417   0.367   1.858  1.00  0.00           O  
HETATM   12  O5  UNL     1      -7.331  -0.892  -0.262  1.00  0.00           O  
HETATM   13  C7  UNL     1      -3.042  -0.580  -1.189  1.00  0.00           C  
HETATM   14  C8  UNL     1      -1.655  -0.772  -1.144  1.00  0.00           C  
HETATM   15  C9  UNL     1       1.129  -1.480  -0.208  1.00  0.00           C  
HETATM   16  O6  UNL     1       2.429  -1.650  -0.167  1.00  0.00           O  
HETATM   17  C10 UNL     1       3.284  -0.644  -0.137  1.00  0.00           C  
HETATM   18  C11 UNL     1       4.652  -0.872  -0.093  1.00  0.00           C  
HETATM   19  C12 UNL     1       5.491   0.221  -0.064  1.00  0.00           C  
HETATM   20  O7  UNL     1       6.860   0.023  -0.021  1.00  0.00           O  
HETATM   21  C13 UNL     1       5.002   1.509  -0.077  1.00  0.00           C  
HETATM   22  C14 UNL     1       3.638   1.688  -0.121  1.00  0.00           C  
HETATM   23  C15 UNL     1       2.746   0.636  -0.152  1.00  0.00           C  
HETATM   24  H1  UNL     1      -0.935   1.496   1.245  1.00  0.00           H  
HETATM   25  H2  UNL     1      -3.306   1.823   1.168  1.00  0.00           H  
HETATM   26  H3  UNL     1      -7.066  -1.698  -0.798  1.00  0.00           H  
HETATM   27  H4  UNL     1      -3.654  -1.156  -1.870  1.00  0.00           H  
HETATM   28  H5  UNL     1      -1.157  -1.491  -1.778  1.00  0.00           H  
HETATM   29  H6  UNL     1       0.476  -2.356  -0.231  1.00  0.00           H  
HETATM   30  H7  UNL     1       5.029  -1.886  -0.083  1.00  0.00           H  
HETATM   31  H8  UNL     1       7.292  -0.881  -0.009  1.00  0.00           H  
HETATM   32  H9  UNL     1       5.635   2.383  -0.055  1.00  0.00           H  
HETATM   33  H10 UNL     1       3.224   2.689  -0.132  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   23
CONECT    3    4   15   15
CONECT    4    5    5   14
CONECT    5    6   24
CONECT    6    7    7   25
CONECT    7    8   13
CONECT    8    9
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   26
CONECT   13   14   14   27
CONECT   14   28
CONECT   15   16   29
CONECT   16   17
CONECT   17   18   18   23
CONECT   18   19   30
CONECT   19   20   21   21
CONECT   20   31
CONECT   21   22   32
CONECT   22   23   23   33
END

HMDB0240698
     RDKit          3D
Daidzein 4'-sulfate
 33 35  0  0  0  0  0  0  0  0999 V2000
    0.9849    2.0444   -0.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    0.8587   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533   -0.2290   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8966   -0.0273   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111    0.8990    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8967    1.0826    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591    0.3398   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0243    0.5495   -0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0120   -0.3834    0.6444 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.2507   -1.6131    1.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4170    0.3673    1.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3311   -0.8920   -0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424   -0.5795   -1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -0.7716   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -1.4801   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -1.6496   -0.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838   -0.6440   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519   -0.8723   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907    0.2215   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8596    0.0227   -0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019    1.5086   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.6878   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462    0.6359   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    1.4956    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3059    1.8233    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0659   -1.6979   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536   -1.1562   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572   -1.4910   -1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757   -2.3557   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286   -1.8857   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2919   -0.8806   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6354    2.3829   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244    2.6892   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  7 13  1  0
 13 14  2  0
  3 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23  2  1  0
 14  4  1  0
 23 17  1  0
  5 24  1  0
  6 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 18 30  1  0
 20 31  1  0
 21 32  1  0
 22 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Daidzein 4'-sulfuric acid	Generator
Daidzein 4'-sulphate	Generator
Daidzein 4'-sulphuric acid	Generator

Chemical Formula

C₁₅H₁₀O₇S

Average Molecular Weight

334.3

Monoisotopic Molecular Weight

334.014723836

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C15H10O7S/c16-10-3-6-12-14(7-10)21-8-13(15(12)17)9-1-4-11(5-2-9)22-23(18,19)20/h1-8,16H,(H,18,19,20)

InChI Key

CQRHJEVIKOKQMO-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Isoflavone
Hydroxyisoflavonoid
Chromone
Phenylsulfate
Benzopyran
Arylsulfate
1-benzopyran
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Pyran
Sulfuric acid monoester
Sulfate-ester
Benzenoid
Sulfuric acid ester
Organic sulfuric acid or derivatives
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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: HMDB0240698)

Food

Legumes (HMDB: HMDB0240698)

Soy

Soy (HMDB: HMDB0240698)

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	0.63	ALOGPS
logP	2.26	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	79.69 m³·mol⁻¹	ChemAxon
Polarizability	31.1 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]+	176.442	30932474
DeepCCS	[M-H]-	174.084	30932474
DeepCCS	[M-2H]-	207.976	30932474
DeepCCS	[M+Na]+	183.203	30932474
AllCCS	[M+H]+	172.3	32859911
AllCCS	[M+H-H2O]+	169.2	32859911
AllCCS	[M+NH4]+	175.1	32859911
AllCCS	[M+Na]+	175.9	32859911
AllCCS	[M-H]-	169.5	32859911
AllCCS	[M+Na-2H]-	168.6	32859911
AllCCS	[M+HCOO]-	167.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Daidzein 4'-sulfate	OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(OS(O)(=O)=O)C=C1	4664.5	Standard polar	33892256
Daidzein 4'-sulfate	OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(OS(O)(=O)=O)C=C1	2476.0	Standard non polar	33892256
Daidzein 4'-sulfate	OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(OS(O)(=O)=O)C=C1	3292.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Daidzein 4'-sulfate,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(OS(=O)(=O)O)C=C3)=COC2=C1	3326.5	Semi standard non polar	33892256
Daidzein 4'-sulfate,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=COC3=CC(O)=CC=C3C2=O)C=C1	3331.4	Semi standard non polar	33892256
Daidzein 4'-sulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)=COC2=C1	3299.3	Semi standard non polar	33892256
Daidzein 4'-sulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)=COC2=C1	3206.5	Standard non polar	33892256
Daidzein 4'-sulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)=COC2=C1	4106.2	Standard polar	33892256
Daidzein 4'-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(OS(=O)(=O)O)C=C3)=COC2=C1	3609.1	Semi standard non polar	33892256
Daidzein 4'-sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=COC3=CC(O)=CC=C3C2=O)C=C1	3576.6	Semi standard non polar	33892256
Daidzein 4'-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)=COC2=C1	3802.1	Semi standard non polar	33892256
Daidzein 4'-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)=COC2=C1	3697.8	Standard non polar	33892256
Daidzein 4'-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)=COC2=C1	4110.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [4-(7-hydroxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pk9-1569000000-7a34199f24777e9f7e02	2018-04-09	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [4-(7-hydroxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonic acid 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 - Daidzein 4'-sulfate 10V, Positive-QTOF	splash10-000i-0009000000-5ffa6394b83e7fc049ce	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4'-sulfate 20V, Positive-QTOF	splash10-066r-0159000000-95007fdb79ebe3f8ce3a	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4'-sulfate 40V, Positive-QTOF	splash10-08mi-9751000000-a3b28ef2e4290e8dc755	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4'-sulfate 10V, Negative-QTOF	splash10-001i-0009000000-d32332f5a93032ed8aab	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4'-sulfate 20V, Negative-QTOF	splash10-0udi-0193000000-5348e319fb892229a257	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4'-sulfate 40V, Negative-QTOF	splash10-0fb9-0290000000-484e086443f1c167cf0d	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4'-sulfate 10V, Positive-QTOF	splash10-000i-0019000000-bb915cec233ee46148db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4'-sulfate 20V, Positive-QTOF	splash10-066r-0039000000-83107e2d20dd936bb03b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4'-sulfate 40V, Positive-QTOF	splash10-01t9-0190000000-3c0b91b4fddc2ce97a13	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4'-sulfate 10V, Negative-QTOF	splash10-001i-0009000000-dbed4d0bf605af93bcec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4'-sulfate 20V, Negative-QTOF	splash10-001i-0009000000-dbed4d0bf605af93bcec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein 4'-sulfate 40V, Negative-QTOF	splash10-01pc-1972000000-270879079c9893564f33	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

FDB093685

KNApSAcK ID

Not Available

Chemspider ID

13076689

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12114463

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 Daidzein 4'-sulfate (HMDB0240698)

MOL for HMDB0240698 (Daidzein 4'-sulfate)

3D MOL for HMDB0240698 (Daidzein 4'-sulfate)

3D SDF for HMDB0240698 (Daidzein 4'-sulfate)

3D-SDF for HMDB0240698 (Daidzein 4'-sulfate)

PDB for HMDB0240698 (Daidzein 4'-sulfate)

3D PDB for HMDB0240698 (Daidzein 4'-sulfate)

SMILES for HMDB0240698 (Daidzein 4'-sulfate)

INCHI for HMDB0240698 (Daidzein 4'-sulfate)

Structure for HMDB0240698 (Daidzein 4'-sulfate)

3D Structure for HMDB0240698 (Daidzein 4'-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra