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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:42:08 UTC

Update Date

2022-03-07 02:53:54 UTC

HMDB ID

HMDB0033928

Secondary Accession Numbers

HMDB33928

Metabolite Identification

Common Name

(±)-2'-Hydroxydihydrodaidzein

Description

(±)-2'-Hydroxydihydrodaidzein, also known as 2',4',7-trihydroxyisoflavanone, 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. Thus, (±)-2'-hydroxydihydrodaidzein is considered to be a flavonoid (±)-2'-Hydroxydihydrodaidzein has been detected, but not quantified in, several different foods, such as millets (Panicum miliaceum), gooseberries (Ribes uva-crispa), black cabbages (Brassica oleracea var. viridis), pepper (capsicum), and dills (Anethum graveolens). This could make (±)-2'-hydroxydihydrodaidzein a potential biomarker for the consumption of these foods (±)-2'-Hydroxydihydrodaidzein is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on (±)-2'-Hydroxydihydrodaidzein.

Structure

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

HMDB0033928
     RDKit          3D
(±)-2'-Hydroxydihydrodaidzein
 32 34  0  0  0  0  0  0  0  0999 V2000
   -0.6990   -0.9078   -2.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275   -0.1031   -1.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -0.1007   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160   -1.2218   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8694   -1.1699    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2604   -0.0149    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311    0.0409    1.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4979    1.1258    0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545    1.0762    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857    2.1358   -0.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904    1.8646    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539    0.7965   -0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520    0.2890   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748    1.0318    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    0.6202    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2232   -0.5153    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -0.9320    0.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240   -1.2520   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532   -0.8499   -1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893   -1.6028   -1.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -2.1436   -0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4596   -2.0591    0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9625   -0.8106    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907    2.0329    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578    2.7776   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    1.5223    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    1.3854   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    1.9541    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862    1.1834    1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4562   -1.5679    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287   -2.1667   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -2.4182   -2.4818 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  2  0
 19 20  1  0
 12  2  1  0
 19 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
 18 31  1  0
 20 32  1  0
M  END

  Mrv0541 05061307272D          

 20 22  0  0  0  0            999 V2000
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  8  1  1  0  0  0  0
  8  5  2  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  2  0  0  0  0
 20  7  1  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033928

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(O)=C(C=C1)C1COC2=C(C=CC(O)=C2)C1=O

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

> <INCHI_KEY>
WBOWBLGZAXVREM-UHFFFAOYSA-N

> <FORMULA>
C15H12O5

> <MOLECULAR_WEIGHT>
272.2528

> <EXACT_MASS>
272.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.614178811124965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.0776581139999997

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.10194503811013

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.76199528267007

> <JCHEM_PKA_STRONGEST_BASIC>
-4.906023005242078

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
71.6765

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-hydroxydihydrodaidzein

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033928
     RDKit          3D
(±)-2'-Hydroxydihydrodaidzein
 32 34  0  0  0  0  0  0  0  0999 V2000
   -0.6990   -0.9078   -2.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275   -0.1031   -1.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -0.1007   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160   -1.2218   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8694   -1.1699    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2604   -0.0149    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311    0.0409    1.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4979    1.1258    0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545    1.0762    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857    2.1358   -0.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904    1.8646    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539    0.7965   -0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520    0.2890   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748    1.0318    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    0.6202    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2232   -0.5153    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -0.9320    0.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240   -1.2520   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532   -0.8499   -1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893   -1.6028   -1.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -2.1436   -0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4596   -2.0591    0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9625   -0.8106    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907    2.0329    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578    2.7776   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    1.5223    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    1.3854   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    1.9541    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862    1.1834    1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4562   -1.5679    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287   -2.1667   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -2.4182   -2.4818 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  2  0
 19 20  1  0
 12  2  1  0
 19 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
 18 31  1  0
 20 32  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1    3    8                                                       
CONECT    2    4    9                                                       
CONECT    3    1   10                                                       
CONECT    4    2   11                                                       
CONECT    5    8   13                                                       
CONECT    6    9   14                                                       
CONECT    7   12   20                                                       
CONECT    8    1    5   16                                                  
CONECT    9    2    6   17                                                  
CONECT   10    3   12   13                                                  
CONECT   11    4   14   15                                                  
CONECT   12    7   10   15                                                  
CONECT   13    5   10   18                                                  
CONECT   14    6   11   20                                                  
CONECT   15   11   12   19                                                  
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18   13                                                            
CONECT   19   15                                                            
CONECT   20    7   14                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0033928
HETATM    1  O1  UNL     1      -0.699  -0.908  -2.293  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.728  -0.103  -1.331  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.964  -0.101  -0.516  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.716  -1.222  -0.401  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.869  -1.170   0.369  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.260  -0.015   1.010  1.00  0.00           C  
HETATM    7  O2  UNL     1      -5.431   0.041   1.794  1.00  0.00           O  
HETATM    8  C6  UNL     1      -3.498   1.126   0.896  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.355   1.076   0.133  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.486   2.136  -0.080  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.090   1.865   0.016  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.354   0.797  -0.997  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.652   0.289  -0.572  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.375   1.032   0.380  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.619   0.620   0.781  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.223  -0.515   0.291  1.00  0.00           C  
HETATM   17  O4  UNL     1       5.485  -0.932   0.699  1.00  0.00           O  
HETATM   18  C14 UNL     1       3.524  -1.252  -0.644  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.253  -0.850  -1.067  1.00  0.00           C  
HETATM   20  O5  UNL     1       1.589  -1.603  -1.991  1.00  0.00           O  
HETATM   21  H1  UNL     1      -2.420  -2.144  -0.904  1.00  0.00           H  
HETATM   22  H2  UNL     1      -4.460  -2.059   0.457  1.00  0.00           H  
HETATM   23  H3  UNL     1      -5.963  -0.811   1.858  1.00  0.00           H  
HETATM   24  H4  UNL     1      -3.791   2.033   1.389  1.00  0.00           H  
HETATM   25  H5  UNL     1       0.458   2.778  -0.200  1.00  0.00           H  
HETATM   26  H6  UNL     1       0.159   1.522   1.063  1.00  0.00           H  
HETATM   27  H7  UNL     1       0.581   1.385  -1.965  1.00  0.00           H  
HETATM   28  H8  UNL     1       1.974   1.954   0.802  1.00  0.00           H  
HETATM   29  H9  UNL     1       4.186   1.183   1.518  1.00  0.00           H  
HETATM   30  H10 UNL     1       5.456  -1.568   1.517  1.00  0.00           H  
HETATM   31  H11 UNL     1       3.929  -2.167  -1.083  1.00  0.00           H  
HETATM   32  H12 UNL     1       1.911  -2.418  -2.482  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   19
CONECT   14   15   28
CONECT   15   16   16   29
CONECT   16   17   18
CONECT   17   30
CONECT   18   19   19   31
CONECT   19   20
CONECT   20   32
END

HMDB0033928
     RDKit          3D
(±)-2'-Hydroxydihydrodaidzein
 32 34  0  0  0  0  0  0  0  0999 V2000
   -0.6990   -0.9078   -2.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275   -0.1031   -1.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -0.1007   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160   -1.2218   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8694   -1.1699    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2604   -0.0149    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311    0.0409    1.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4979    1.1258    0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545    1.0762    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857    2.1358   -0.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904    1.8646    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539    0.7965   -0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520    0.2890   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748    1.0318    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    0.6202    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2232   -0.5153    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -0.9320    0.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240   -1.2520   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532   -0.8499   -1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893   -1.6028   -1.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -2.1436   -0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4596   -2.0591    0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9625   -0.8106    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907    2.0329    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578    2.7776   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    1.5223    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    1.3854   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    1.9541    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862    1.1834    1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4562   -1.5679    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287   -2.1667   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -2.4182   -2.4818 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  2  0
 19 20  1  0
 12  2  1  0
 19 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
 18 31  1  0
 20 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2',4',7-Trihydroxyisoflavanone	ChEBI
2'-Hydroxydihydrodaidzein	ChEBI
2'-Hydroxy-2,3-dihydrodaidzein	Kegg

Chemical Formula

C₁₅H₁₂O₅

Average Molecular Weight

272.2528

Monoisotopic Molecular Weight

272.068473494

IUPAC Name

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

Traditional Name

2'-hydroxydihydrodaidzein

CAS Registry Number

Not Available

SMILES

OC1=CC(O)=C(C=C1)C1COC2=C(C=CC(O)=C2)C1=O

InChI Identifier

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

InChI Key

WBOWBLGZAXVREM-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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

hydroxyisoflavanone (CHEBI:16035 )
isoflavanones (C03567 )
Isoflavonoids (C03567 )
Isoflavonoids (LMPK12050463 )
a small molecule (2-HYDROXY-23-DIHYDRODAIDZEIN )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0033928)
Extracellular (HMDB: HMDB0033928)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033928)

Source

Exogenous

Exogenous (HMDB: HMDB0033928)

Food

Food (HMDB: HMDB0033928)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Endogenous

Plant

Plant (HMDB: HMDB0033928)
Fabaceae (HMDB: HMDB0033928)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033928)

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	0.24 g/L	ALOGPS
logP	2.37	ALOGPS
logP	2.08	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.76	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]+	164.328	31661259
DarkChem	[M-H]-	161.716	31661259
DeepCCS	[M+H]+	164.848	30932474
DeepCCS	[M-H]-	162.49	30932474
DeepCCS	[M-2H]-	195.377	30932474
DeepCCS	[M+Na]+	170.941	30932474
AllCCS	[M+H]+	162.5	32859911
AllCCS	[M+H-H2O]+	158.7	32859911
AllCCS	[M+NH4]+	166.0	32859911
AllCCS	[M+Na]+	167.1	32859911
AllCCS	[M-H]-	163.8	32859911
AllCCS	[M+Na-2H]-	163.2	32859911
AllCCS	[M+HCOO]-	162.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(??)-2'-Hydroxydihydrodaidzein	OC1=CC(O)=C(C=C1)C1COC2=C(C=CC(O)=C2)C1=O	4090.9	Standard polar	33892256
(??)-2'-Hydroxydihydrodaidzein	OC1=CC(O)=C(C=C1)C1COC2=C(C=CC(O)=C2)C1=O	2848.9	Standard non polar	33892256
(??)-2'-Hydroxydihydrodaidzein	OC1=CC(O)=C(C=C1)C1COC2=C(C=CC(O)=C2)C1=O	2957.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(??)-2'-Hydroxydihydrodaidzein,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2COC3=CC(O)=CC=C3C2=O)C(O)=C1	2839.4	Semi standard non polar	33892256
(??)-2'-Hydroxydihydrodaidzein,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC=C1C1COC2=CC(O)=CC=C2C1=O	2788.9	Semi standard non polar	33892256
(??)-2'-Hydroxydihydrodaidzein,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3O)COC2=C1	2848.9	Semi standard non polar	33892256
(??)-2'-Hydroxydihydrodaidzein,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2COC3=CC(O[Si](C)(C)C)=CC=C3C2=O)C(O)=C1	2854.3	Semi standard non polar	33892256
(??)-2'-Hydroxydihydrodaidzein,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2COC3=CC(O)=CC=C3C2=O)C(O[Si](C)(C)C)=C1	2812.5	Semi standard non polar	33892256
(??)-2'-Hydroxydihydrodaidzein,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3O[Si](C)(C)C)COC2=C1	2804.9	Semi standard non polar	33892256
(??)-2'-Hydroxydihydrodaidzein,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)COC2=C1	2774.0	Semi standard non polar	33892256
(??)-2'-Hydroxydihydrodaidzein,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2COC3=CC(O)=CC=C3C2=O)C(O)=C1	3104.8	Semi standard non polar	33892256
(??)-2'-Hydroxydihydrodaidzein,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C1COC2=CC(O)=CC=C2C1=O	3068.2	Semi standard non polar	33892256
(??)-2'-Hydroxydihydrodaidzein,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3O)COC2=C1	3115.0	Semi standard non polar	33892256
(??)-2'-Hydroxydihydrodaidzein,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2COC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C(O)=C1	3349.2	Semi standard non polar	33892256
(??)-2'-Hydroxydihydrodaidzein,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2COC3=CC(O)=CC=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1	3292.1	Semi standard non polar	33892256
(??)-2'-Hydroxydihydrodaidzein,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)COC2=C1	3304.1	Semi standard non polar	33892256
(??)-2'-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=C3O[Si](C)(C)C(C)(C)C)COC2=C1	3464.9	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 - (±)-2'-Hydroxydihydrodaidzein GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0980000000-e7979a463cd796295a82	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-2'-Hydroxydihydrodaidzein GC-MS (3 TMS) - 70eV, Positive	splash10-0g6r-5450900000-a800c4894c11409a36bb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-2'-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 - (±)-2'-Hydroxydihydrodaidzein 10V, Positive-QTOF	splash10-00di-0390000000-c38133f0021c27b3efd9	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2'-Hydroxydihydrodaidzein 20V, Positive-QTOF	splash10-00dr-0960000000-1a0433299bbfb1133084	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2'-Hydroxydihydrodaidzein 40V, Positive-QTOF	splash10-00ri-5910000000-cb74b5355f0b3ee29eff	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2'-Hydroxydihydrodaidzein 10V, Positive-QTOF	splash10-00di-0390000000-c38133f0021c27b3efd9	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2'-Hydroxydihydrodaidzein 20V, Positive-QTOF	splash10-00dr-0960000000-1a0433299bbfb1133084	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2'-Hydroxydihydrodaidzein 40V, Positive-QTOF	splash10-00ri-5910000000-cb74b5355f0b3ee29eff	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2'-Hydroxydihydrodaidzein 10V, Negative-QTOF	splash10-00di-0090000000-a0dd5832edb1bac1cd05	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2'-Hydroxydihydrodaidzein 20V, Negative-QTOF	splash10-00di-0690000000-768c30539b246d1a2f81	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2'-Hydroxydihydrodaidzein 40V, Negative-QTOF	splash10-0a4i-5910000000-b37100c6f50d013722e5	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2'-Hydroxydihydrodaidzein 10V, Negative-QTOF	splash10-00di-0090000000-a0dd5832edb1bac1cd05	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2'-Hydroxydihydrodaidzein 20V, Negative-QTOF	splash10-00di-0690000000-768c30539b246d1a2f81	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2'-Hydroxydihydrodaidzein 40V, Negative-QTOF	splash10-0a4i-5910000000-b37100c6f50d013722e5	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2'-Hydroxydihydrodaidzein 10V, Positive-QTOF	splash10-0229-0590000000-56bcd35a072be432516b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2'-Hydroxydihydrodaidzein 20V, Positive-QTOF	splash10-00dr-0950000000-6f310fe2526ad75a613b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2'-Hydroxydihydrodaidzein 40V, Positive-QTOF	splash10-00xr-3920000000-bee4c2a9a2cbe376257b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2'-Hydroxydihydrodaidzein 10V, Negative-QTOF	splash10-0229-0590000000-233de55eb68ad799cca1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2'-Hydroxydihydrodaidzein 20V, Negative-QTOF	splash10-00di-0290000000-0b2df6ad67c4ea806df0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2'-Hydroxydihydrodaidzein 40V, Negative-QTOF	splash10-014v-2980000000-ebf8792f139389ac217e	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

2-HYDROXY-23-DIHYDRODAIDZEIN

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440047

PDB ID

Not Available

ChEBI ID

16035

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (±)-2'-Hydroxydihydrodaidzein (HMDB0033928)

MOL for HMDB0033928 ((±)-2'-Hydroxydihydrodaidzein)

3D MOL for HMDB0033928 ((±)-2'-Hydroxydihydrodaidzein)

3D SDF for HMDB0033928 ((±)-2'-Hydroxydihydrodaidzein)

3D-SDF for HMDB0033928 ((±)-2'-Hydroxydihydrodaidzein)

PDB for HMDB0033928 ((±)-2'-Hydroxydihydrodaidzein)

3D PDB for HMDB0033928 ((±)-2'-Hydroxydihydrodaidzein)

SMILES for HMDB0033928 ((±)-2'-Hydroxydihydrodaidzein)

INCHI for HMDB0033928 ((±)-2'-Hydroxydihydrodaidzein)

Structure for HMDB0033928 ((±)-2'-Hydroxydihydrodaidzein)

3D Structure for HMDB0033928 ((±)-2'-Hydroxydihydrodaidzein)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra