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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:45:53 UTC

Update Date

2022-03-07 02:53:56 UTC

HMDB ID

HMDB0033989

Secondary Accession Numbers

HMDB33989

Metabolite Identification

Common Name

4',5-Dihydroxy-3',7-dimethoxyisoflavone

Description

4',5-Dihydroxy-3',7-dimethoxyisoflavone belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone. Thus, 4',5-dihydroxy-3',7-dimethoxyisoflavone is considered to be a flavonoid. 4',5-Dihydroxy-3',7-dimethoxyisoflavone has been detected, but not quantified in, green vegetables. This could make 4',5-dihydroxy-3',7-dimethoxyisoflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4',5-Dihydroxy-3',7-dimethoxyisoflavone.

Structure

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

HMDB0033989
     RDKit          3D
4',5-Dihydroxy-3',7-dimethoxyisoflavone
 37 39  0  0  0  0  0  0  0  0999 V2000
    6.5619    0.0471    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7522   -0.9265    0.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765   -0.7634    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328   -1.7275   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304   -1.6377   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235   -2.6591   -1.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945   -0.5223   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306   -0.3956   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860   -1.2452   -0.9947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768    0.7514    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001    0.9337   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2766    2.1634   -0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309    2.3710   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5307    1.3620   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8890    1.5627   -0.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827    0.1136    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0321   -0.8586    0.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7363   -2.1479    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -0.0471    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    1.6972    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009    1.5441    0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    0.4800    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085    0.3488    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5403   -0.3812    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7495    0.8560    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0426    0.4857    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463   -2.6233   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -2.8333   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786    2.9723   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526    3.3557   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2027    2.4686   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8400   -2.0848    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5815   -2.5956    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4592   -2.8352   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677   -1.0062    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372    2.6252    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    1.1519    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 10 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23  3  1  0
 22  7  1  0
 19 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
 12 29  1  0
 13 30  1  0
 15 31  1  0
 18 32  1  0
 18 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 23 37  1  0
M  END

  Mrv0541 05061307292D          

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    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
    1.4289    3.3000    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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  4  1  0  0  0  0
 13  6  1  0  0  0  0
 14  5  1  0  0  0  0
 14 12  2  0  0  0  0
 15  7  2  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 17  2  0  0  0  0
 21  1  1  0  0  0  0
 21 10  1  0  0  0  0
 22  2  1  0  0  0  0
 22 14  1  0  0  0  0
 23  8  1  0  0  0  0
 23 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033989

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=C2C(=O)C(=COC2=C1)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O6/c1-21-10-6-13(19)16-15(7-10)23-8-11(17(16)20)9-3-4-12(18)14(5-9)22-2/h3-8,18-19H,1-2H3

> <INCHI_KEY>
NMQZMHHAWZDJOJ-UHFFFAOYSA-N

> <FORMULA>
C17H14O6

> <MOLECULAR_WEIGHT>
314.2895

> <EXACT_MASS>
314.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.589872715289065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
3.0650951799999993

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.495820813772289

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.48234829813144

> <JCHEM_PKA_STRONGEST_BASIC>
-4.508469423717102

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
82.6284

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,3'-dimethylorobol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033989
     RDKit          3D
4',5-Dihydroxy-3',7-dimethoxyisoflavone
 37 39  0  0  0  0  0  0  0  0999 V2000
    6.5619    0.0471    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7522   -0.9265    0.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765   -0.7634    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328   -1.7275   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304   -1.6377   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235   -2.6591   -1.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945   -0.5223   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306   -0.3956   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860   -1.2452   -0.9947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768    0.7514    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001    0.9337   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2766    2.1634   -0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309    2.3710   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5307    1.3620   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8890    1.5627   -0.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827    0.1136    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0321   -0.8586    0.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7363   -2.1479    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -0.0471    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    1.6972    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009    1.5441    0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    0.4800    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085    0.3488    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5403   -0.3812    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7495    0.8560    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0426    0.4857    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463   -2.6233   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -2.8333   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786    2.9723   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526    3.3557   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2027    2.4686   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8400   -2.0848    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5815   -2.5956    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4592   -2.8352   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677   -1.0062    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372    2.6252    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    1.1519    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 10 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23  3  1  0
 22  7  1  0
 19 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
 12 29  1  0
 13 30  1  0
 15 31  1  0
 18 32  1  0
 18 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 23 37  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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3    4    9                                                       
CONECT    4    3   12                                                       
CONECT    5    9   14                                                       
CONECT    6   10   13                                                       
CONECT    7   10   15                                                       
CONECT    8   11   23                                                       
CONECT    9    3    5   11                                                  
CONECT   10    6    7   21                                                  
CONECT   11    8    9   17                                                  
CONECT   12    4   14   18                                                  
CONECT   13    6   16   19                                                  
CONECT   14    5   12   22                                                  
CONECT   15    7   16   23                                                  
CONECT   16   13   15   17                                                  
CONECT   17   11   16   20                                                  
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   17                                                            
CONECT   21    1   10                                                       
CONECT   22    2   14                                                       
CONECT   23    8   15                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0033989
HETATM    1  C1  UNL     1       6.562   0.047   0.848  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.752  -0.926   0.221  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.376  -0.763   0.070  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.633  -1.728  -0.541  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.230  -1.638  -0.733  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.624  -2.659  -1.350  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.594  -0.522  -0.279  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.231  -0.396  -0.446  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.486  -1.245  -0.995  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.377   0.751   0.029  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.800   0.934  -0.120  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.277   2.163  -0.555  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.631   2.371  -0.708  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.531   1.362  -0.431  1.00  0.00           C  
HETATM   15  O4  UNL     1      -5.889   1.563  -0.582  1.00  0.00           O  
HETATM   16  C12 UNL     1      -4.083   0.114   0.008  1.00  0.00           C  
HETATM   17  O5  UNL     1      -5.032  -0.859   0.270  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.736  -2.148   0.713  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.731  -0.047   0.146  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.400   1.697   0.637  1.00  0.00           C  
HETATM   21  O6  UNL     1       1.701   1.544   0.780  1.00  0.00           O  
HETATM   22  C16 UNL     1       2.333   0.480   0.351  1.00  0.00           C  
HETATM   23  C17 UNL     1       3.709   0.349   0.517  1.00  0.00           C  
HETATM   24  H1  UNL     1       7.540  -0.381   1.144  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.750   0.856   0.122  1.00  0.00           H  
HETATM   26  H3  UNL     1       6.043   0.486   1.725  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.146  -2.623  -0.905  1.00  0.00           H  
HETATM   28  H5  UNL     1       0.716  -2.833  -1.591  1.00  0.00           H  
HETATM   29  H6  UNL     1      -1.579   2.972  -0.778  1.00  0.00           H  
HETATM   30  H7  UNL     1      -3.953   3.356  -1.052  1.00  0.00           H  
HETATM   31  H8  UNL     1      -6.203   2.469  -0.900  1.00  0.00           H  
HETATM   32  H9  UNL     1      -3.840  -2.085   1.395  1.00  0.00           H  
HETATM   33  H10 UNL     1      -5.582  -2.596   1.283  1.00  0.00           H  
HETATM   34  H11 UNL     1      -4.459  -2.835  -0.097  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.368  -1.006   0.484  1.00  0.00           H  
HETATM   36  H13 UNL     1      -0.037   2.625   1.030  1.00  0.00           H  
HETATM   37  H14 UNL     1       4.253   1.152   1.014  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4   23
CONECT    4    5   27
CONECT    5    6    7    7
CONECT    6   28
CONECT    7    8   22
CONECT    8    9    9   10
CONECT   10   11   20   20
CONECT   11   12   12   19
CONECT   12   13   29
CONECT   13   14   14   30
CONECT   14   15   16
CONECT   15   31
CONECT   16   17   19   19
CONECT   17   18
CONECT   18   32   33   34
CONECT   19   35
CONECT   20   21   36
CONECT   21   22
CONECT   22   23   23
CONECT   23   37
END

HMDB0033989
     RDKit          3D
4',5-Dihydroxy-3',7-dimethoxyisoflavone
 37 39  0  0  0  0  0  0  0  0999 V2000
    6.5619    0.0471    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7522   -0.9265    0.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765   -0.7634    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328   -1.7275   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304   -1.6377   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235   -2.6591   -1.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945   -0.5223   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306   -0.3956   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860   -1.2452   -0.9947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768    0.7514    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001    0.9337   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2766    2.1634   -0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309    2.3710   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5307    1.3620   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8890    1.5627   -0.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827    0.1136    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0321   -0.8586    0.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7363   -2.1479    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -0.0471    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    1.6972    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009    1.5441    0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    0.4800    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085    0.3488    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5403   -0.3812    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7495    0.8560    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0426    0.4857    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463   -2.6233   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -2.8333   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786    2.9723   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526    3.3557   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2027    2.4686   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8400   -2.0848    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5815   -2.5956    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4592   -2.8352   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677   -1.0062    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372    2.6252    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    1.1519    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 10 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23  3  1  0
 22  7  1  0
 19 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
 12 29  1  0
 13 30  1  0
 15 31  1  0
 18 32  1  0
 18 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 23 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3',7-Di-O-methylorobol	HMDB
5,4'-Dihydroxy-7,3'-dimethoxyisoflavone	HMDB
7,3'-Dimethylorobol	HMDB

Chemical Formula

C₁₇H₁₄O₆

Average Molecular Weight

314.2895

Monoisotopic Molecular Weight

314.07903818

IUPAC Name

5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one

Traditional Name

7,3'-dimethylorobol

CAS Registry Number

104668-88-4

SMILES

COC1=CC(O)=C2C(=O)C(=COC2=C1)C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C17H14O6/c1-21-10-6-13(19)16-15(7-10)23-8-11(17(16)20)9-3-4-12(18)14(5-9)22-2/h3-8,18-19H,1-2H3

InChI Key

NMQZMHHAWZDJOJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

7-O-methylisoflavones

Alternative Parents

Substituents

3p-methoxyisoflavone
7-o-methylisoflavone
Isoflavone
Hydroxyisoflavonoid
Chromone
1-benzopyran
Methoxyphenol
Benzopyran
Phenol ether
Methoxybenzene
Phenoxy compound
Anisole
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050356 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033989)
Cell membrane (HMDB: HMDB0033989)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033989)

Source

Exogenous

Exogenous (HMDB: HMDB0033989)

Food

Food (HMDB: HMDB0033989)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0033989)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033989)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	179 °C	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	0.041 g/L	ALOGPS
logP	3.26	ALOGPS
logP	3.07	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	8.48	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	82.63 m³·mol⁻¹	ChemAxon
Polarizability	31.59 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	177.166	30932474
DeepCCS	[M-H]-	174.808	30932474
DeepCCS	[M-2H]-	208.864	30932474
DeepCCS	[M+Na]+	184.091	30932474
AllCCS	[M+H]+	172.2	32859911
AllCCS	[M+H-H2O]+	168.7	32859911
AllCCS	[M+NH4]+	175.5	32859911
AllCCS	[M+Na]+	176.5	32859911
AllCCS	[M-H]-	174.0	32859911
AllCCS	[M+Na-2H]-	173.3	32859911
AllCCS	[M+HCOO]-	172.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4',5-Dihydroxy-3',7-dimethoxyisoflavone	COC1=CC(O)=C2C(=O)C(=COC2=C1)C1=CC(OC)=C(O)C=C1	4581.0	Standard polar	33892256
4',5-Dihydroxy-3',7-dimethoxyisoflavone	COC1=CC(O)=C2C(=O)C(=COC2=C1)C1=CC(OC)=C(O)C=C1	2959.8	Standard non polar	33892256
4',5-Dihydroxy-3',7-dimethoxyisoflavone	COC1=CC(O)=C2C(=O)C(=COC2=C1)C1=CC(OC)=C(O)C=C1	2973.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4',5-Dihydroxy-3',7-dimethoxyisoflavone,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(C3=CC=C(O)C(OC)=C3)=COC2=C1	3215.4	Semi standard non polar	33892256
4',5-Dihydroxy-3',7-dimethoxyisoflavone,1TMS,isomer #2	COC1=CC(O)=C2C(=O)C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)=COC2=C1	3190.6	Semi standard non polar	33892256
4',5-Dihydroxy-3',7-dimethoxyisoflavone,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)=COC2=C1	3051.0	Semi standard non polar	33892256
4',5-Dihydroxy-3',7-dimethoxyisoflavone,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(C3=CC=C(O)C(OC)=C3)=COC2=C1	3421.8	Semi standard non polar	33892256
4',5-Dihydroxy-3',7-dimethoxyisoflavone,1TBDMS,isomer #2	COC1=CC(O)=C2C(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)=COC2=C1	3414.8	Semi standard non polar	33892256
4',5-Dihydroxy-3',7-dimethoxyisoflavone,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)=COC2=C1	3538.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4',5-Dihydroxy-3',7-dimethoxyisoflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000j-0491000000-84c8d58841715347955e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',5-Dihydroxy-3',7-dimethoxyisoflavone GC-MS (2 TMS) - 70eV, Positive	splash10-0076-1142900000-96cef757fdaca0e07e71	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',5-Dihydroxy-3',7-dimethoxyisoflavone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',5-Dihydroxy-3',7-dimethoxyisoflavone 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 - 4',5-Dihydroxy-3',7-dimethoxyisoflavone 10V, Positive-QTOF	splash10-014i-0009000000-eb8de1c5f91eb3eeff53	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',5-Dihydroxy-3',7-dimethoxyisoflavone 20V, Positive-QTOF	splash10-014i-0029000000-781e19bfc23a92ca394d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',5-Dihydroxy-3',7-dimethoxyisoflavone 40V, Positive-QTOF	splash10-014i-2690000000-a4846fab936d9d5dd344	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',5-Dihydroxy-3',7-dimethoxyisoflavone 10V, Negative-QTOF	splash10-03di-0009000000-dea3a5ac6489bf14d9e5	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',5-Dihydroxy-3',7-dimethoxyisoflavone 20V, Negative-QTOF	splash10-03di-0039000000-47ee7b5a25ceca172d84	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',5-Dihydroxy-3',7-dimethoxyisoflavone 40V, Negative-QTOF	splash10-014j-1390000000-2b4c4b1364be840a754d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',5-Dihydroxy-3',7-dimethoxyisoflavone 10V, Negative-QTOF	splash10-03di-0009000000-7c7169b7540bc9455826	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',5-Dihydroxy-3',7-dimethoxyisoflavone 20V, Negative-QTOF	splash10-03di-0079000000-6076540f9a31549f119a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',5-Dihydroxy-3',7-dimethoxyisoflavone 40V, Negative-QTOF	splash10-016u-0290000000-8da183c90dc561502fb3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',5-Dihydroxy-3',7-dimethoxyisoflavone 10V, Positive-QTOF	splash10-014i-0009000000-2ba875095a8aafa31ef7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',5-Dihydroxy-3',7-dimethoxyisoflavone 20V, Positive-QTOF	splash10-014i-0029000000-7de0838ce42e39b4551b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',5-Dihydroxy-3',7-dimethoxyisoflavone 40V, Positive-QTOF	splash10-01ec-0390000000-83a5dd83a8b47774e77b	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB012222

KNApSAcK ID

C00009847

Chemspider ID

24842847

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13845970

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 4',5-Dihydroxy-3',7-dimethoxyisoflavone (HMDB0033989)

MOL for HMDB0033989 (4',5-Dihydroxy-3',7-dimethoxyisoflavone)

3D MOL for HMDB0033989 (4',5-Dihydroxy-3',7-dimethoxyisoflavone)

3D SDF for HMDB0033989 (4',5-Dihydroxy-3',7-dimethoxyisoflavone)

3D-SDF for HMDB0033989 (4',5-Dihydroxy-3',7-dimethoxyisoflavone)

PDB for HMDB0033989 (4',5-Dihydroxy-3',7-dimethoxyisoflavone)

3D PDB for HMDB0033989 (4',5-Dihydroxy-3',7-dimethoxyisoflavone)

SMILES for HMDB0033989 (4',5-Dihydroxy-3',7-dimethoxyisoflavone)

INCHI for HMDB0033989 (4',5-Dihydroxy-3',7-dimethoxyisoflavone)

Structure for HMDB0033989 (4',5-Dihydroxy-3',7-dimethoxyisoflavone)

3D Structure for HMDB0033989 (4',5-Dihydroxy-3',7-dimethoxyisoflavone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra