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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:34:13 UTC

Update Date

2022-03-07 02:57:07 UTC

HMDB ID

HMDB0041651

Secondary Accession Numbers

HMDB41651

Metabolite Identification

Common Name

3',4',5,7-Tetrahydroxyisoflavanone

Description

3',4',5,7-Tetrahydroxyisoflavanone belongs to the class of organic compounds known as isoflavanones. These are polycyclic compounds containing an isoflavan skeleton which bears a ketone at position C4. Based on a literature review very few articles have been published on 3',4',5,7-Tetrahydroxyisoflavanone.

Structure

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

HMDB0041651
     RDKit          3D
3',4',5,7-Tetrahydroxyisoflavanone
 33 35  0  0  0  0  0  0  0  0999 V2000
    0.2840   -1.4944    0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265   -0.4777    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0421   -0.1170    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217   -1.0830    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379   -2.3965    0.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3304   -0.6292    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498    0.6924   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9583    1.1115   -0.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267    1.6118   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829    1.2314   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784    2.1632   -0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    1.8595    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    0.4481   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417    0.0416    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344   -0.0347    1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256   -0.4160    1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504   -0.7293    0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6536   -1.1159    1.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672   -0.6563   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141   -0.9761   -1.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -0.2739   -0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996   -2.8759    0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1010   -1.3831    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485    0.5098   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373    2.6735   -0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    2.5702   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    1.8348    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076    0.4613   -1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934    0.2154    2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -0.4672    2.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9035   -1.1597    2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6296   -0.9211   -2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762   -0.2176   -1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 13  2  1  0
 21 14  1  0
 10  3  1  0
  5 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 16 30  1  0
 18 31  1  0
 20 32  1  0
 21 33  1  0
M  END


  Mrv0541 02271201322D          

 21 23  0  0  0  0            999 V2000
    0.3864    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    1.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859    1.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280   -1.0829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -1.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -1.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -2.3204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -1.0829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041651

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(O)=C2C(=O)C(COC2=C1)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)7-1-2-10(17)11(18)3-7/h1-5,9,16-19H,6H2

> <INCHI_KEY>
DYLLIDCIKLUGBZ-UHFFFAOYSA-N

> <FORMULA>
C15H12O6

> <MOLECULAR_WEIGHT>
288.2522

> <EXACT_MASS>
288.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
27.435637457552936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.424092792333333

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.259521470730995

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.887456374209511

> <JCHEM_PKA_STRONGEST_BASIC>
-3.864852123346309

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
73.65740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041651
     RDKit          3D
3',4',5,7-Tetrahydroxyisoflavanone
 33 35  0  0  0  0  0  0  0  0999 V2000
    0.2840   -1.4944    0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265   -0.4777    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0421   -0.1170    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217   -1.0830    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379   -2.3965    0.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3304   -0.6292    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498    0.6924   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9583    1.1115   -0.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267    1.6118   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829    1.2314   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784    2.1632   -0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    1.8595    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    0.4481   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417    0.0416    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344   -0.0347    1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256   -0.4160    1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504   -0.7293    0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6536   -1.1159    1.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672   -0.6563   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141   -0.9761   -1.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -0.2739   -0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996   -2.8759    0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1010   -1.3831    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485    0.5098   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373    2.6735   -0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    2.5702   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    1.8348    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076    0.4613   -1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934    0.2154    2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -0.4672    2.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9035   -1.1597    2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6296   -0.9211   -2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762   -0.2176   -1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 13  2  1  0
 21 14  1  0
 10  3  1  0
  5 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 16 30  1  0
 18 31  1  0
 20 32  1  0
 21 33  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0       0.721   1.829   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.721   0.289   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.612  -0.481   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.946   0.289   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.280  -0.481   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.613   0.289   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.613   1.829   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.280   2.599   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.946   1.829   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.612   2.599   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -5.947   2.599   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.612  -2.021   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.055  -2.021   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.055  -0.481   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.389   0.289   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.722  -0.481   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.722  -2.021   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.389  -2.791   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.056  -2.791   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.389  -4.331   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -3.280  -2.021   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3   14                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    1    9                                                       
CONECT   11    7                                                            
CONECT   12    3                                                            
CONECT   13   14   18                                                       
CONECT   14    2   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   13   17   20                                                  
CONECT   19   17                                                            
CONECT   20   18                                                            
CONECT   21    5                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0041651
HETATM    1  O1  UNL     1       0.284  -1.494   0.934  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.626  -0.478   0.325  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.042  -0.117   0.165  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.022  -1.083   0.212  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.738  -2.396   0.401  1.00  0.00           O  
HETATM    6  C4  UNL     1       4.330  -0.629   0.050  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.650   0.692  -0.145  1.00  0.00           C  
HETATM    8  O3  UNL     1       5.958   1.111  -0.302  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.627   1.612  -0.183  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.283   1.231  -0.028  1.00  0.00           C  
HETATM   11  O4  UNL     1       1.278   2.163  -0.069  1.00  0.00           O  
HETATM   12  C8  UNL     1      -0.046   1.859   0.226  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.369   0.448  -0.286  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.742   0.042   0.059  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.134  -0.035   1.378  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.426  -0.416   1.734  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.350  -0.729   0.762  1.00  0.00           C  
HETATM   18  O5  UNL     1      -5.654  -1.116   1.067  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.967  -0.656  -0.571  1.00  0.00           C  
HETATM   20  O6  UNL     1      -4.914  -0.976  -1.534  1.00  0.00           O  
HETATM   21  C15 UNL     1      -2.674  -0.274  -0.907  1.00  0.00           C  
HETATM   22  H1  UNL     1       1.900  -2.876   0.517  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.101  -1.383   0.087  1.00  0.00           H  
HETATM   24  H3  UNL     1       6.748   0.510  -0.287  1.00  0.00           H  
HETATM   25  H4  UNL     1       3.837   2.674  -0.337  1.00  0.00           H  
HETATM   26  H5  UNL     1      -0.765   2.570  -0.236  1.00  0.00           H  
HETATM   27  H6  UNL     1      -0.167   1.835   1.330  1.00  0.00           H  
HETATM   28  H7  UNL     1      -0.208   0.461  -1.380  1.00  0.00           H  
HETATM   29  H8  UNL     1      -1.393   0.215   2.130  1.00  0.00           H  
HETATM   30  H9  UNL     1      -3.706  -0.467   2.774  1.00  0.00           H  
HETATM   31  H10 UNL     1      -5.903  -1.160   2.048  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.630  -0.921  -2.501  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.376  -0.218  -1.958  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   10
CONECT    4    5    6
CONECT    5   22
CONECT    6    7    7   23
CONECT    7    8    9
CONECT    8   24
CONECT    9   10   10   25
CONECT   10   11
CONECT   11   12
CONECT   12   13   26   27
CONECT   13   14   28
CONECT   14   15   15   21
CONECT   15   16   29
CONECT   16   17   17   30
CONECT   17   18   19
CONECT   18   31
CONECT   19   20   21   21
CONECT   20   32
CONECT   21   33
END

HMDB0041651
     RDKit          3D
3',4',5,7-Tetrahydroxyisoflavanone
 33 35  0  0  0  0  0  0  0  0999 V2000
    0.2840   -1.4944    0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265   -0.4777    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0421   -0.1170    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217   -1.0830    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379   -2.3965    0.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3304   -0.6292    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498    0.6924   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9583    1.1115   -0.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267    1.6118   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829    1.2314   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784    2.1632   -0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    1.8595    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    0.4481   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417    0.0416    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344   -0.0347    1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256   -0.4160    1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504   -0.7293    0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6536   -1.1159    1.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672   -0.6563   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141   -0.9761   -1.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -0.2739   -0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996   -2.8759    0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1010   -1.3831    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485    0.5098   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373    2.6735   -0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    2.5702   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    1.8348    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076    0.4613   -1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934    0.2154    2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -0.4672    2.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9035   -1.1597    2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6296   -0.9211   -2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762   -0.2176   -1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 13  2  1  0
 21 14  1  0
 10  3  1  0
  5 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 16 30  1  0
 18 31  1  0
 20 32  1  0
 21 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₁₂O₆

Average Molecular Weight

288.2522

Monoisotopic Molecular Weight

288.063388116

IUPAC Name

3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

OC1=CC(O)=C2C(=O)C(COC2=C1)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C15H12O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)7-1-2-10(17)11(18)3-7/h1-5,9,16-19H,6H2

InChI Key

DYLLIDCIKLUGBZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavanones. These are polycyclic compounds containing an isoflavan skeleton which bears a ketone at position C4.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

Isoflavanones

Alternative Parents

Substituents

Isoflavanol
Isoflavanone
Hydroxyisoflavonoid
Chromone
Chromane
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Catechol
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 14698210)

Cellular substructure

Extracellular (HMDB: HMDB0041651)
Cytoplasm (HMDB: HMDB0041651)

Source

Exogenous

Exogenous (HMDB: HMDB0041651)

Food

Food (HMDB: HMDB0041651)

Endogenous

Plant

Plant (HMDB: HMDB0041651)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041651)

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
Water Solubility	0.34 g/L	ALOGPS
logP	2.1	ALOGPS
logP	2.42	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	7.89	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	73.66 m³·mol⁻¹	ChemAxon
Polarizability	27.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	167.171	31661259
DarkChem	[M-H]-	163.477	31661259
DeepCCS	[M+H]+	168.552	30932474
DeepCCS	[M-H]-	166.194	30932474
DeepCCS	[M-2H]-	199.622	30932474
DeepCCS	[M+Na]+	174.849	30932474
AllCCS	[M+H]+	165.7	32859911
AllCCS	[M+H-H2O]+	162.0	32859911
AllCCS	[M+NH4]+	169.1	32859911
AllCCS	[M+Na]+	170.1	32859911
AllCCS	[M-H]-	165.9	32859911
AllCCS	[M+Na-2H]-	165.3	32859911
AllCCS	[M+HCOO]-	164.7	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.	5.36 minutes	32390414
Predicted by Siyang on May 30, 2022	11.2498 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.14 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	29.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1602.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	233.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	97.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	146.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	122.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	550.2 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	434.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	142.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	754.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	362.5 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	1302.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	279.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	314.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	529.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	226.7 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	321.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3',4',5,7-Tetrahydroxyisoflavanone	OC1=CC(O)=C2C(=O)C(COC2=C1)C1=CC(O)=C(O)C=C1	3927.5	Standard polar	33892256
3',4',5,7-Tetrahydroxyisoflavanone	OC1=CC(O)=C2C(=O)C(COC2=C1)C1=CC(O)=C(O)C=C1	3030.8	Standard non polar	33892256
3',4',5,7-Tetrahydroxyisoflavanone	OC1=CC(O)=C2C(=O)C(COC2=C1)C1=CC(O)=C(O)C=C1	2965.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3',4',5,7-Tetrahydroxyisoflavanone,1TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=CC=C(O)C(O)=C3)COC2=C1	3000.9	Semi standard non polar	33892256
3',4',5,7-Tetrahydroxyisoflavanone,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(C1=CC=C(O)C(O)=C1)CO2	3008.4	Semi standard non polar	33892256
3',4',5,7-Tetrahydroxyisoflavanone,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C2COC3=CC(O)=CC(O)=C3C2=O)=CC=C1O	3013.2	Semi standard non polar	33892256
3',4',5,7-Tetrahydroxyisoflavanone,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2COC3=CC(O)=CC(O)=C3C2=O)C=C1O	3013.2	Semi standard non polar	33892256
3',4',5,7-Tetrahydroxyisoflavanone,2TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C(=O)C(C3=CC=C(O)C(O)=C3)CO2)C(O[Si](C)(C)C)=C1	2914.3	Semi standard non polar	33892256
3',4',5,7-Tetrahydroxyisoflavanone,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)COC2=C1	2957.1	Semi standard non polar	33892256
3',4',5,7-Tetrahydroxyisoflavanone,2TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)COC2=C1	2955.9	Semi standard non polar	33892256
3',4',5,7-Tetrahydroxyisoflavanone,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2COC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1O	2965.3	Semi standard non polar	33892256
3',4',5,7-Tetrahydroxyisoflavanone,2TMS,isomer #5	C[Si](C)(C)OC1=CC(C2COC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)=CC=C1O	2983.5	Semi standard non polar	33892256
3',4',5,7-Tetrahydroxyisoflavanone,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2COC3=CC(O)=CC(O)=C3C2=O)C=C1O[Si](C)(C)C	2925.8	Semi standard non polar	33892256
3',4',5,7-Tetrahydroxyisoflavanone,3TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C(=O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)CO2)C(O[Si](C)(C)C)=C1	2912.2	Semi standard non polar	33892256
3',4',5,7-Tetrahydroxyisoflavanone,3TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C(=O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)CO2)C(O[Si](C)(C)C)=C1	2893.2	Semi standard non polar	33892256
3',4',5,7-Tetrahydroxyisoflavanone,3TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)COC2=C1	2861.9	Semi standard non polar	33892256
3',4',5,7-Tetrahydroxyisoflavanone,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2COC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1O[Si](C)(C)C	2878.9	Semi standard non polar	33892256
3',4',5,7-Tetrahydroxyisoflavanone,4TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C(=O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)CO2)C(O[Si](C)(C)C)=C1	2893.8	Semi standard non polar	33892256
3',4',5,7-Tetrahydroxyisoflavanone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=CC=C(O)C(O)=C3)COC2=C1	3269.7	Semi standard non polar	33892256
3',4',5,7-Tetrahydroxyisoflavanone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(C1=CC=C(O)C(O)=C1)CO2	3274.7	Semi standard non polar	33892256
3',4',5,7-Tetrahydroxyisoflavanone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C2COC3=CC(O)=CC(O)=C3C2=O)=CC=C1O	3289.0	Semi standard non polar	33892256
3',4',5,7-Tetrahydroxyisoflavanone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2COC3=CC(O)=CC(O)=C3C2=O)C=C1O	3290.3	Semi standard non polar	33892256
3',4',5,7-Tetrahydroxyisoflavanone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)C(C3=CC=C(O)C(O)=C3)CO2)C(O[Si](C)(C)C(C)(C)C)=C1	3454.1	Semi standard non polar	33892256
3',4',5,7-Tetrahydroxyisoflavanone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)COC2=C1	3483.5	Semi standard non polar	33892256
3',4',5,7-Tetrahydroxyisoflavanone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)COC2=C1	3462.9	Semi standard non polar	33892256
3',4',5,7-Tetrahydroxyisoflavanone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2COC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1O	3483.9	Semi standard non polar	33892256
3',4',5,7-Tetrahydroxyisoflavanone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C2COC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)=CC=C1O	3503.2	Semi standard non polar	33892256
3',4',5,7-Tetrahydroxyisoflavanone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2COC3=CC(O)=CC(O)=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C	3464.0	Semi standard non polar	33892256
3',4',5,7-Tetrahydroxyisoflavanone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)CO2)C(O[Si](C)(C)C(C)(C)C)=C1	3629.6	Semi standard non polar	33892256
3',4',5,7-Tetrahydroxyisoflavanone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)CO2)C(O[Si](C)(C)C(C)(C)C)=C1	3610.2	Semi standard non polar	33892256
3',4',5,7-Tetrahydroxyisoflavanone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)COC2=C1	3597.5	Semi standard non polar	33892256
3',4',5,7-Tetrahydroxyisoflavanone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2COC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C	3610.4	Semi standard non polar	33892256
3',4',5,7-Tetrahydroxyisoflavanone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)CO2)C(O[Si](C)(C)C(C)(C)C)=C1	3748.9	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 - 3',4',5,7-Tetrahydroxyisoflavanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-074i-0970000000-b86a48cf4ef8b81ea60d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5,7-Tetrahydroxyisoflavanone GC-MS (4 TMS) - 70eV, Positive	splash10-0ik9-2550090000-b29a30265828b836beeb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5,7-Tetrahydroxyisoflavanone 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 - 3',4',5,7-Tetrahydroxyisoflavanone 10V, Positive-QTOF	splash10-000i-0490000000-cacfecf082999edbcc7c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5,7-Tetrahydroxyisoflavanone 20V, Positive-QTOF	splash10-0kmr-0960000000-36ed6acdfc71b92c6ac4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5,7-Tetrahydroxyisoflavanone 40V, Positive-QTOF	splash10-0ugr-5900000000-24dcd2d82a20cb3e9f12	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5,7-Tetrahydroxyisoflavanone 10V, Negative-QTOF	splash10-000i-0090000000-6d81a700ba5b6dd1cd02	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5,7-Tetrahydroxyisoflavanone 20V, Negative-QTOF	splash10-002r-0690000000-2867d825aac45e8d14bb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5,7-Tetrahydroxyisoflavanone 40V, Negative-QTOF	splash10-0pbi-1930000000-c74734aed47c41ac153b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5,7-Tetrahydroxyisoflavanone 10V, Positive-QTOF	splash10-000i-0090000000-c82a5662904c9453e8dd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5,7-Tetrahydroxyisoflavanone 20V, Positive-QTOF	splash10-000i-0790000000-7a87efb876ab5a2c47c3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5,7-Tetrahydroxyisoflavanone 40V, Positive-QTOF	splash10-0gi0-2930000000-9d30daf8965c31aaae0c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5,7-Tetrahydroxyisoflavanone 10V, Negative-QTOF	splash10-000i-0090000000-8718937f43d1bf07c819	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5,7-Tetrahydroxyisoflavanone 20V, Negative-QTOF	splash10-000i-0290000000-a38207bb5cb3e5e93e02	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5,7-Tetrahydroxyisoflavanone 40V, Negative-QTOF	splash10-014i-2590000000-83e9b2ce280c805c8a73	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 900	14698210	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

FDB029806

KNApSAcK ID

Not Available

Chemspider ID

35015212

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53785840

PDB ID

Not Available

ChEBI ID

174746

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Enzymes

Enzyme Details

1. Catechol O-methyltransferase

General function:: Involved in magnesium ion binding
Specific function:: Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:: COMT
Uniprot ID:: P21964
Molecular weight:: 30036.77

Reactions

3',4',5,7-Tetrahydroxyisoflavanone → 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one	details

Enzyme Details

2. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

3',4',5,7-Tetrahydroxyisoflavanone → 6-[5-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
3',4',5,7-Tetrahydroxyisoflavanone → 6-{[3-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
3',4',5,7-Tetrahydroxyisoflavanone → 6-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
3',4',5,7-Tetrahydroxyisoflavanone → 6-[4-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

3. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

3',4',5,7-Tetrahydroxyisoflavanone → [5-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-2-hydroxyphenyl]oxidanesulfonic acid	details

Showing metabocard for 3',4',5,7-Tetrahydroxyisoflavanone (HMDB0041651)

MOL for HMDB0041651 (3',4',5,7-Tetrahydroxyisoflavanone)

3D MOL for HMDB0041651 (3',4',5,7-Tetrahydroxyisoflavanone)

3D SDF for HMDB0041651 (3',4',5,7-Tetrahydroxyisoflavanone)

3D-SDF for HMDB0041651 (3',4',5,7-Tetrahydroxyisoflavanone)

PDB for HMDB0041651 (3',4',5,7-Tetrahydroxyisoflavanone)

3D PDB for HMDB0041651 (3',4',5,7-Tetrahydroxyisoflavanone)

SMILES for HMDB0041651 (3',4',5,7-Tetrahydroxyisoflavanone)

INCHI for HMDB0041651 (3',4',5,7-Tetrahydroxyisoflavanone)

Structure for HMDB0041651 (3',4',5,7-Tetrahydroxyisoflavanone)

3D Structure for HMDB0041651 (3',4',5,7-Tetrahydroxyisoflavanone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions