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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:34:29 UTC

Update Date

2022-03-07 02:57:07 UTC

HMDB ID

HMDB0041656

Secondary Accession Numbers

HMDB41656

Metabolite Identification

Common Name

3'-Hydroxydihydrodaidzein

Description

3'-Hydroxydihydrodaidzein 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'-Hydroxydihydrodaidzein.

Structure

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

HMDB0041656
     RDKit          3D
3'-Hydroxydihydrodaidzein
 32 34  0  0  0  0  0  0  0  0999 V2000
    0.3890   -2.0451    0.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -0.8484    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541   -0.4224    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -1.2617   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273   -0.8568   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752    0.4632   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9867    0.9027   -0.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137    1.3462   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    0.9168    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755    1.8100    0.6667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126    1.5463    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    0.1195    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411   -0.0889    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386   -0.0883   -1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348   -0.2910   -1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -0.5009   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5851   -0.7037   -1.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874   -0.5024    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0347   -0.7128    1.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -0.2974    1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973   -2.3229   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0606   -1.5522   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6842    0.8957   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0159    2.3780    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524    1.7752   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    2.2335    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993    0.0746    1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361    0.0736   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453   -0.2861   -2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8136   -0.7049   -2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9638   -0.7385    2.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156   -0.3110    2.2518 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
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 12  2  1  0
 20 13  1  0
  9  3  1  0
  4 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
 17 30  1  0
 19 31  1  0
 20 32  1  0
M  END


  Mrv0541 02271201302D          

 20 22  0  0  0  0            999 V2000
    1.7861   -1.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  5 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041656

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-6,11,16-18H,7H2

> <INCHI_KEY>
NIUUFTCRUDJDHY-UHFFFAOYSA-N

> <FORMULA>
C15H12O5

> <MOLECULAR_WEIGHT>
272.2528

> <EXACT_MASS>
272.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.61230255584482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.0776581139999997

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.272930214374874

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.769406510351612

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9060043943283045

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
71.6765

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041656
     RDKit          3D
3'-Hydroxydihydrodaidzein
 32 34  0  0  0  0  0  0  0  0999 V2000
    0.3890   -2.0451    0.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -0.8484    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541   -0.4224    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -1.2617   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273   -0.8568   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752    0.4632   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9867    0.9027   -0.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137    1.3462   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    0.9168    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755    1.8100    0.6667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126    1.5463    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    0.1195    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411   -0.0889    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386   -0.0883   -1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348   -0.2910   -1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -0.5009   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5851   -0.7037   -1.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874   -0.5024    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0347   -0.7128    1.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -0.2974    1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973   -2.3229   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0606   -1.5522   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6842    0.8957   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0159    2.3780    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524    1.7752   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    2.2335    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993    0.0746    1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361    0.0736   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453   -0.2861   -2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8136   -0.7049   -2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9638   -0.7385    2.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156   -0.3110    2.2518 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
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 12  2  1  0
 20 13  1  0
  9  3  1  0
  4 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
 17 30  1  0
 19 31  1  0
 20 32  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       3.334  -2.979   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.000  -2.209   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.000  -0.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.334   0.101   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.668  -0.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.668  -2.209   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.001  -2.979   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -6.002   2.411   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.668   1.641   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.668   0.101   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.334  -0.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.001   0.101   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.001   1.641   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.334   2.411   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.667   2.411   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.667   1.641   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.667   0.101   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.667  -0.669   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.667  -2.209   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.001   0.101   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14    9   13                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17    3   16   18                                                  
CONECT   18   12   17   19                                                  
CONECT   19   18                                                            
CONECT   20    5                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0041656
HETATM    1  O1  UNL     1       0.389  -2.045   0.210  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.698  -0.848   0.365  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.054  -0.422   0.070  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.054  -1.262  -0.373  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.327  -0.857  -0.650  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.675   0.463  -0.489  1.00  0.00           C  
HETATM    7  O2  UNL     1       5.987   0.903  -0.769  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.714   1.346  -0.049  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.438   0.917   0.224  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.476   1.810   0.667  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.113   1.546   0.464  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.283   0.120   0.837  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.641  -0.089   0.294  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.939  -0.088  -1.042  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.235  -0.291  -1.462  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.282  -0.501  -0.591  1.00  0.00           C  
HETATM   17  O4  UNL     1      -5.585  -0.704  -1.037  1.00  0.00           O  
HETATM   18  C14 UNL     1      -3.987  -0.502   0.757  1.00  0.00           C  
HETATM   19  O5  UNL     1      -5.035  -0.713   1.642  1.00  0.00           O  
HETATM   20  C15 UNL     1      -2.678  -0.297   1.176  1.00  0.00           C  
HETATM   21  H1  UNL     1       2.797  -2.323  -0.509  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.061  -1.552  -0.990  1.00  0.00           H  
HETATM   23  H3  UNL     1       6.684   0.896  -0.035  1.00  0.00           H  
HETATM   24  H4  UNL     1       4.016   2.378   0.069  1.00  0.00           H  
HETATM   25  H5  UNL     1      -0.152   1.775  -0.589  1.00  0.00           H  
HETATM   26  H6  UNL     1      -0.490   2.234   1.092  1.00  0.00           H  
HETATM   27  H7  UNL     1      -0.299   0.075   1.944  1.00  0.00           H  
HETATM   28  H8  UNL     1      -1.136   0.074  -1.737  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.445  -0.286  -2.525  1.00  0.00           H  
HETATM   30  H10 UNL     1      -5.814  -0.705  -2.019  1.00  0.00           H  
HETATM   31  H11 UNL     1      -4.964  -0.738   2.632  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.516  -0.311   2.252  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4    9
CONECT    4    5   21
CONECT    5    6    6   22
CONECT    6    7    8
CONECT    7   23
CONECT    8    9    9   24
CONECT    9   10
CONECT   10   11
CONECT   11   12   25   26
CONECT   12   13   27
CONECT   13   14   14   20
CONECT   14   15   28
CONECT   15   16   16   29
CONECT   16   17   18
CONECT   17   30
CONECT   18   19   20   20
CONECT   19   31
CONECT   20   32
END

HMDB0041656
     RDKit          3D
3'-Hydroxydihydrodaidzein
 32 34  0  0  0  0  0  0  0  0999 V2000
    0.3890   -2.0451    0.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -0.8484    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541   -0.4224    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -1.2617   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273   -0.8568   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752    0.4632   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9867    0.9027   -0.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137    1.3462   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    0.9168    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755    1.8100    0.6667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126    1.5463    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    0.1195    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411   -0.0889    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386   -0.0883   -1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348   -0.2910   -1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -0.5009   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5851   -0.7037   -1.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874   -0.5024    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0347   -0.7128    1.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -0.2974    1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973   -2.3229   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0606   -1.5522   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6842    0.8957   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0159    2.3780    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524    1.7752   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    2.2335    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993    0.0746    1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361    0.0736   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453   -0.2861   -2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8136   -0.7049   -2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9638   -0.7385    2.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156   -0.3110    2.2518 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
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 12  2  1  0
 20 13  1  0
  9  3  1  0
  4 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
 17 30  1  0
 19 31  1  0
 20 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3',4',7-Trihydroxyisoflavanone	HMDB

Chemical Formula

C₁₅H₁₂O₅

Average Molecular Weight

272.2528

Monoisotopic Molecular Weight

272.068473494

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H12O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-6,11,16-18H,7H2

InChI Key

NIUUFTCRUDJDHY-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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (HMDB: HMDB0041656)

Excreta

Biofluid or Excreta

Urine (PMID: 15506819)

Cellular substructure

Extracellular (HMDB: HMDB0041656)
Cytoplasm (HMDB: HMDB0041656)

Source

Exogenous

Food

Food (HMDB: HMDB0041656)

Endogenous

Plant

Plant (HMDB: HMDB0041656)

Not Available

Nutrient (HMDB: HMDB0041656)

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	0.22 g/L	ALOGPS
logP	2.42	ALOGPS
logP	2.08	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.77	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	71.68 m³·mol⁻¹	ChemAxon
Polarizability	26.61 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]+	164.022	31661259
DarkChem	[M-H]-	161.19	31661259
DeepCCS	[M+H]+	165.37	30932474
DeepCCS	[M-H]-	163.012	30932474
DeepCCS	[M-2H]-	195.899	30932474
DeepCCS	[M+Na]+	171.463	30932474
AllCCS	[M+H]+	162.3	32859911
AllCCS	[M+H-H2O]+	158.5	32859911
AllCCS	[M+NH4]+	165.9	32859911
AllCCS	[M+Na]+	166.9	32859911
AllCCS	[M-H]-	163.5	32859911
AllCCS	[M+Na-2H]-	162.8	32859911
AllCCS	[M+HCOO]-	162.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-Hydroxydihydrodaidzein	OC1=CC=C2C(=O)C(COC2=C1)C1=CC=C(O)C(O)=C1	3884.1	Standard polar	33892256
3'-Hydroxydihydrodaidzein	OC1=CC=C2C(=O)C(COC2=C1)C1=CC=C(O)C(O)=C1	2835.3	Standard non polar	33892256
3'-Hydroxydihydrodaidzein	OC1=CC=C2C(=O)C(COC2=C1)C1=CC=C(O)C(O)=C1	2942.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-Hydroxydihydrodaidzein,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C(O)=C3)COC2=C1	2927.5	Semi standard non polar	33892256
3'-Hydroxydihydrodaidzein,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2COC3=CC(O)=CC=C3C2=O)C=C1O	2885.8	Semi standard non polar	33892256
3'-Hydroxydihydrodaidzein,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C2COC3=CC(O)=CC=C3C2=O)=CC=C1O	2881.5	Semi standard non polar	33892256
3'-Hydroxydihydrodaidzein,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)COC2=C1	2913.5	Semi standard non polar	33892256
3'-Hydroxydihydrodaidzein,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)COC2=C1	2890.5	Semi standard non polar	33892256
3'-Hydroxydihydrodaidzein,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2COC3=CC(O)=CC=C3C2=O)C=C1O[Si](C)(C)C	2856.3	Semi standard non polar	33892256
3'-Hydroxydihydrodaidzein,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)COC2=C1	2891.2	Semi standard non polar	33892256
3'-Hydroxydihydrodaidzein,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C(O)=C3)COC2=C1	3175.0	Semi standard non polar	33892256
3'-Hydroxydihydrodaidzein,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2COC3=CC(O)=CC=C3C2=O)C=C1O	3145.9	Semi standard non polar	33892256
3'-Hydroxydihydrodaidzein,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C2COC3=CC(O)=CC=C3C2=O)=CC=C1O	3143.3	Semi standard non polar	33892256
3'-Hydroxydihydrodaidzein,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)COC2=C1	3412.9	Semi standard non polar	33892256
3'-Hydroxydihydrodaidzein,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)COC2=C1	3381.4	Semi standard non polar	33892256
3'-Hydroxydihydrodaidzein,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2COC3=CC(O)=CC=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C	3367.4	Semi standard non polar	33892256
3'-Hydroxydihydrodaidzein,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=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	3562.4	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'-Hydroxydihydrodaidzein GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0960000000-087cf881653fe768c7d0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Hydroxydihydrodaidzein GC-MS (3 TMS) - 70eV, Positive	splash10-0g6r-5450900000-da85a1bb94203dbf5abc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Hydroxydihydrodaidzein GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Hydroxydihydrodaidzein 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'-Hydroxydihydrodaidzein 10V, Positive-QTOF	splash10-00di-0390000000-ae2415dbe54493698457	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxydihydrodaidzein 20V, Positive-QTOF	splash10-00di-0940000000-8b0e47cedcfaa593c72a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxydihydrodaidzein 40V, Positive-QTOF	splash10-05i0-9800000000-e4eb0c6f148b9c1230b8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxydihydrodaidzein 10V, Negative-QTOF	splash10-00di-0090000000-ef566af6670d4c2c9909	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxydihydrodaidzein 20V, Negative-QTOF	splash10-00di-0590000000-78ef8123d89067d9d33a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxydihydrodaidzein 40V, Negative-QTOF	splash10-0btl-2940000000-a8044cde01b2543fbffb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxydihydrodaidzein 10V, Negative-QTOF	splash10-00di-0190000000-44e93656eb9672fb0a25	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxydihydrodaidzein 20V, Negative-QTOF	splash10-00di-0390000000-c01aec4dee04eb262d31	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxydihydrodaidzein 40V, Negative-QTOF	splash10-0229-1940000000-8a52a890f7e085446cbd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxydihydrodaidzein 10V, Positive-QTOF	splash10-00di-0090000000-031a5312b116bdf1aa4a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxydihydrodaidzein 20V, Positive-QTOF	splash10-00di-0790000000-32c29cc651fe6c5cfeb3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxydihydrodaidzein 40V, Positive-QTOF	splash10-00dr-1920000000-3b9bda4b08fee9a7d561	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 904	15506819	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

904

FooDB ID

FDB029812

KNApSAcK ID

Not Available

Chemspider ID

10820100

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22065265

PDB ID

Not Available

ChEBI ID

174579

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 ]

Showing metabocard for 3'-Hydroxydihydrodaidzein (HMDB0041656)

MOL for HMDB0041656 (3'-Hydroxydihydrodaidzein)

3D MOL for HMDB0041656 (3'-Hydroxydihydrodaidzein)

3D SDF for HMDB0041656 (3'-Hydroxydihydrodaidzein)

3D-SDF for HMDB0041656 (3'-Hydroxydihydrodaidzein)

PDB for HMDB0041656 (3'-Hydroxydihydrodaidzein)

3D PDB for HMDB0041656 (3'-Hydroxydihydrodaidzein)

SMILES for HMDB0041656 (3'-Hydroxydihydrodaidzein)

INCHI for HMDB0041656 (3'-Hydroxydihydrodaidzein)

Structure for HMDB0041656 (3'-Hydroxydihydrodaidzein)

3D Structure for HMDB0041656 (3'-Hydroxydihydrodaidzein)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra