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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-27 21:26:23 UTC

Update Date

2022-09-22 18:34:34 UTC

HMDB ID

HMDB0242171

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Daidzein sulfate

Description

Daidzein 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 a small amount of articles have been published on Daidzein sulfate.

Structure

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

HMDB0242171
     RDKit          3D
Daidzein sulfate
 32 35  0  0  0  0  0  0  0  0999 V2000
    0.4933    1.0173    0.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253   -0.1909    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612   -1.0207   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962   -0.5364   -1.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967   -1.3540   -2.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481   -0.8772   -2.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018    0.4216   -3.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020    0.9272   -4.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3232    1.2457   -3.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742    0.7672   -2.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -2.3111   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965   -2.6268    0.5085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677   -2.0608    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735   -2.8966    2.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242   -2.7979    3.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -3.6022    4.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218   -2.0151    2.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -1.2207    1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574   -0.9758    1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096   -1.0786    0.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462   -2.0560   -0.7142 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.6791   -1.1956   -1.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922   -3.0589   -0.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054   -2.8738   -0.5938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606   -2.3760   -1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852   -1.5318   -3.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0798    0.2430   -4.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    2.2587   -3.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    1.4321   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082   -3.7053    2.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904   -4.0678    4.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583   -2.1471    3.0449 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
  7  9  1  0
  9 10  2  0
  3 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 19  2  1  0
 10  4  1  0
 24 11  1  0
 19 13  1  0
  5 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 14 30  1  0
 16 31  1  0
 17 32  1  0
M  END


  Mrv1652308272123362D          

 24 27  0  0  0  0            999 V2000
    2.7902   -0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404    0.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   -0.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527    1.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150    0.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837    0.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754    0.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313   -0.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548   -0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469   -0.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518   -1.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427   -0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    0.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6960    0.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5060    1.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170   -1.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8189    0.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919    1.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942    0.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787    0.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393    1.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043    0.8365    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 14  2  0  0  0  0
 21 10  1  0  0  0  0
 21 15  1  0  0  0  0
 22 11  1  0  0  0  0
 23 15  1  0  0  0  0
 24 19  2  0  0  0  0
 24 20  2  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242171

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=C1)C1=C2OC3=C(C1=O)C(OS(=O)(=O)O2)=CC(O)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C15H8O8S/c16-8-3-1-7(2-4-8)12-14(18)13-10-5-9(17)6-11(13)22-24(19,20)23-15(12)21-10/h1-6,16-17H

> <INCHI_KEY>
VACVCGSNLIGRFV-UHFFFAOYSA-N

> <FORMULA>
C15H8O8S

> <MOLECULAR_WEIGHT>
348.28

> <EXACT_MASS>
347.993988392

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
30.437613871458645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-12-(4-hydroxyphenyl)-2,4,13-trioxa-3lambda6-thiatricyclo[7.3.1.0^{5,10}]trideca-1(12),5,7,9-tetraene-3,3,11-trione

> <JCHEM_LOGP>
2.4537792876666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.740396570537312

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.662246372601419

> <JCHEM_PKA_STRONGEST_BASIC>
-5.628825650832544

> <JCHEM_POLAR_SURFACE_AREA>
119.36

> <JCHEM_REFRACTIVITY>
89.1742

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-12-(4-hydroxyphenyl)-2,4,13-trioxa-3lambda6-thiatricyclo[7.3.1.0^{5,10}]trideca-1(12),5,7,9-tetraene-3,3,11-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242171
     RDKit          3D
Daidzein sulfate
 32 35  0  0  0  0  0  0  0  0999 V2000
    0.4933    1.0173    0.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253   -0.1909    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612   -1.0207   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962   -0.5364   -1.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967   -1.3540   -2.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481   -0.8772   -2.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018    0.4216   -3.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020    0.9272   -4.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3232    1.2457   -3.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742    0.7672   -2.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -2.3111   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965   -2.6268    0.5085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677   -2.0608    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735   -2.8966    2.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242   -2.7979    3.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -3.6022    4.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218   -2.0151    2.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -1.2207    1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574   -0.9758    1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096   -1.0786    0.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462   -2.0560   -0.7142 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.6791   -1.1956   -1.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922   -3.0589   -0.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054   -2.8738   -0.5938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606   -2.3760   -1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852   -1.5318   -3.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0798    0.2430   -4.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    2.2587   -3.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    1.4321   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082   -3.7053    2.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904   -4.0678    4.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583   -2.1471    3.0449 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
  7  9  1  0
  9 10  2  0
  3 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 19  2  1  0
 10  4  1  0
 24 11  1  0
 19 13  1  0
  5 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 14 30  1  0
 16 31  1  0
 17 32  1  0
M  END

HEADER    PROTEIN                                 27-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-21         0                                  
HETATM    1  C   UNK     0       5.208  -0.962   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.742   1.664   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.725  -0.693   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   1.933   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.588   0.342   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.666   0.018   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.217   0.216   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.250   0.755   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.701   1.036   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.992  -1.188   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.596  -1.420   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.701  -0.053   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.097  -1.893   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.946  -1.764   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.309   1.392   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.766   1.024   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.945   2.557   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.832  -3.024   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.395   1.805   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.038   3.093   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.856   0.402   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.574   0.014   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.260   2.191   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0      -1.875   1.561   0.000  0.00  0.00           S+0
CONECT    1    3    7                                                       
CONECT    2    4    7                                                       
CONECT    3    1    8                                                       
CONECT    4    2    8                                                       
CONECT    5    9   10                                                       
CONECT    6    9   11                                                       
CONECT    7    1    2   12                                                  
CONECT    8    3    4   16                                                  
CONECT    9    5    6   17                                                  
CONECT   10    5   13   21                                                  
CONECT   11    6   13   22                                                  
CONECT   12    7   14   15                                                  
CONECT   13   10   11   14                                                  
CONECT   14   12   13   18                                                  
CONECT   15   12   21   23                                                  
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18   14                                                            
CONECT   19   24                                                            
CONECT   20   24                                                            
CONECT   21   10   15                                                       
CONECT   22   11   24                                                       
CONECT   23   15   24                                                       
CONECT   24   19   20   22   23                                             
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0242171
HETATM    1  O1  UNL     1       0.493   1.017   0.107  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.325  -0.191   0.127  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.161  -1.021  -1.035  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.296  -0.536  -1.854  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.397  -1.354  -2.169  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.448  -0.877  -2.961  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.402   0.422  -3.451  1.00  0.00           C  
HETATM    8  O2  UNL     1      -4.402   0.927  -4.225  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.323   1.246  -3.164  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.274   0.767  -2.374  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.006  -2.311  -0.668  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.797  -2.627   0.508  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.168  -2.061   1.637  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.073  -2.897   2.725  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.324  -2.798   3.328  1.00  0.00           C  
HETATM   16  O4  UNL     1       1.677  -3.602   4.368  1.00  0.00           O  
HETATM   17  C13 UNL     1       2.322  -2.015   2.745  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.983  -1.221   1.649  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.657  -0.976   1.346  1.00  0.00           C  
HETATM   20  O5  UNL     1       2.910  -1.079   0.633  1.00  0.00           O  
HETATM   21  S1  UNL     1       2.746  -2.056  -0.714  1.00  0.00           S  
HETATM   22  O6  UNL     1       2.679  -1.196  -1.879  1.00  0.00           O  
HETATM   23  O7  UNL     1       3.792  -3.059  -0.627  1.00  0.00           O  
HETATM   24  O8  UNL     1       1.305  -2.874  -0.594  1.00  0.00           O  
HETATM   25  H1  UNL     1      -2.461  -2.376  -1.802  1.00  0.00           H  
HETATM   26  H2  UNL     1      -4.285  -1.532  -3.182  1.00  0.00           H  
HETATM   27  H3  UNL     1      -5.080   0.243  -4.348  1.00  0.00           H  
HETATM   28  H4  UNL     1      -2.291   2.259  -3.556  1.00  0.00           H  
HETATM   29  H5  UNL     1      -0.434   1.432  -2.178  1.00  0.00           H  
HETATM   30  H6  UNL     1      -0.608  -3.705   2.965  1.00  0.00           H  
HETATM   31  H7  UNL     1       0.890  -4.068   4.700  1.00  0.00           H  
HETATM   32  H8  UNL     1       3.358  -2.147   3.045  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   19
CONECT    3    4   11   11
CONECT    4    5    5   10
CONECT    5    6   25
CONECT    6    7    7   26
CONECT    7    8    9
CONECT    8   27
CONECT    9   10   10   28
CONECT   10   29
CONECT   11   12   24
CONECT   12   13
CONECT   13   14   14   19
CONECT   14   15   30
CONECT   15   16   17   17
CONECT   16   31
CONECT   17   18   32
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   22   23   23
CONECT   21   24
END

HMDB0242171
     RDKit          3D
Daidzein sulfate
 32 35  0  0  0  0  0  0  0  0999 V2000
    0.4933    1.0173    0.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253   -0.1909    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612   -1.0207   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962   -0.5364   -1.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967   -1.3540   -2.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481   -0.8772   -2.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018    0.4216   -3.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020    0.9272   -4.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3232    1.2457   -3.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742    0.7672   -2.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -2.3111   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965   -2.6268    0.5085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677   -2.0608    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735   -2.8966    2.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242   -2.7979    3.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -3.6022    4.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218   -2.0151    2.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -1.2207    1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574   -0.9758    1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096   -1.0786    0.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462   -2.0560   -0.7142 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.6791   -1.1956   -1.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922   -3.0589   -0.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054   -2.8738   -0.5938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606   -2.3760   -1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852   -1.5318   -3.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0798    0.2430   -4.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    2.2587   -3.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    1.4321   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082   -3.7053    2.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904   -4.0678    4.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583   -2.1471    3.0449 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
  7  9  1  0
  9 10  2  0
  3 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 19  2  1  0
 10  4  1  0
 24 11  1  0
 19 13  1  0
  5 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 14 30  1  0
 16 31  1  0
 17 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Daidzein sulfuric acid	Generator
Daidzein sulphate	Generator
Daidzein sulphuric acid	Generator

Chemical Formula

C₁₅H₈O₈S

Average Molecular Weight

348.28

Monoisotopic Molecular Weight

347.993988392

IUPAC Name

7-hydroxy-12-(4-hydroxyphenyl)-2,4,13-trioxa-3lambda6-thiatricyclo[7.3.1.0^{5,10}]trideca-1(12),5,7,9-tetraene-3,3,11-trione

Traditional Name

7-hydroxy-12-(4-hydroxyphenyl)-2,4,13-trioxa-3lambda6-thiatricyclo[7.3.1.0^{5,10}]trideca-1(12),5,7,9-tetraene-3,3,11-trione

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1=C2OC3=C(C1=O)C(OS(=O)(=O)O2)=CC(O)=C3

InChI Identifier

InChI=1S/C15H8O8S/c16-8-3-1-7(2-4-8)12-14(18)13-10-5-9(17)6-11(13)22-24(19,20)23-15(12)21-10/h1-6,16-17H

InChI Key

VACVCGSNLIGRFV-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
Coumarin
Chromone
Arylsulfate
1-benzopyran
Benzopyran
1-hydroxy-2-unsubstituted benzenoid
Sulfuric acid diester
Pyranone
Phenol
Benzenoid
Sulfuric acid ester
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Organic sulfuric acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	2.45	ChemAxon
pKa (Strongest Acidic)	4.66	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	89.17 m³·mol⁻¹	ChemAxon
Polarizability	30.44 Å³	ChemAxon
Number of Rings	4	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]+	185.421	30932474
DeepCCS	[M-H]-	182.797	30932474
DeepCCS	[M-2H]-	217.386	30932474
DeepCCS	[M+Na]+	193.59	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Daidzein sulfate	OC1=CC=C(C=C1)C1=C2OC3=C(C1=O)C(OS(=O)(=O)O2)=CC(O)=C3	4664.1	Standard polar	33892256
Daidzein sulfate	OC1=CC=C(C=C1)C1=C2OC3=C(C1=O)C(OS(=O)(=O)O2)=CC(O)=C3	2939.9	Standard non polar	33892256
Daidzein sulfate	OC1=CC=C(C=C1)C1=C2OC3=C(C1=O)C(OS(=O)(=O)O2)=CC(O)=C3	3429.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-0029000000-8b4916b41f14d35b47ad	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daidzein 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 - Daidzein sulfate 10V, Positive-QTOF	splash10-0002-0009000000-0910d5dece0a37767938	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein sulfate 20V, Positive-QTOF	splash10-0002-0009000000-0910d5dece0a37767938	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein sulfate 40V, Positive-QTOF	splash10-00kb-0009000000-1fbf3ffc63f5a9665f40	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein sulfate 10V, Negative-QTOF	splash10-0002-0009000000-b2c902c437f84fa16686	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein sulfate 20V, Negative-QTOF	splash10-0002-0009000000-b2c902c437f84fa16686	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daidzein sulfate 40V, Negative-QTOF	splash10-014m-0039000000-01c6d95845bee8f9a495	2021-10-12	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

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

67494634

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129661094

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

Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]

Showing metabocard for Daidzein sulfate (HMDB0242171)

MOL for HMDB0242171 (Daidzein sulfate)

3D MOL for HMDB0242171 (Daidzein sulfate)

3D SDF for HMDB0242171 (Daidzein sulfate)

3D-SDF for HMDB0242171 (Daidzein sulfate)

PDB for HMDB0242171 (Daidzein sulfate)

3D PDB for HMDB0242171 (Daidzein sulfate)

SMILES for HMDB0242171 (Daidzein sulfate)

INCHI for HMDB0242171 (Daidzein sulfate)

Structure for HMDB0242171 (Daidzein sulfate)

3D Structure for HMDB0242171 (Daidzein sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra