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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:15:54 UTC

Update Date

2021-09-24 03:15:54 UTC

HMDB ID

HMDB0303613

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-Hydroxykaempferol 3,6-dimethylether

Description

6-hydroxykaempferol 3,6-dimethylether, also known as 4',5,7-trihydroxy-3,6-dimethoxyflavone, is a member of the class of compounds known as 6-o-methylated flavonoids. 6-o-methylated flavonoids are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone. Thus, 6-hydroxykaempferol 3,6-dimethylether is considered to be a flavonoid lipid molecule. 6-hydroxykaempferol 3,6-dimethylether is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 6-hydroxykaempferol 3,6-dimethylether can be found in sweet cherry, which makes 6-hydroxykaempferol 3,6-dimethylether a potential biomarker for the consumption of this food product.

Structure

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

HMDB0303613
     RDKit          3D
6-Hydroxykaempferol 3,6-dimethylether
 38 40  0  0  0  0  0  0  0  0999 V2000
   -5.9066   -0.3941    0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0345    0.6474    0.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    0.4543    0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768   -0.0749    1.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029   -0.3899    3.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159   -0.2869    1.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147    0.0035    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666   -0.2096    0.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    0.0403   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -0.2597    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292    0.1114   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9494   -0.2522   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -0.9815    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5904   -1.3523    1.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727   -1.3631    1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612   -0.9952    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739    0.5506   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    0.8448   -2.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5286   -0.2165   -3.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037    0.7965   -1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108    1.2689   -2.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410    0.5256   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935    0.7548   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975    1.2736   -1.4512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5540    0.0254   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5333   -0.6961    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3105   -1.2572   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7965   -0.2772    3.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607   -0.6931    2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.7023   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7529    0.0483   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8282   -1.8861    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -1.9392    2.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737   -1.3114    1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278   -1.1172   -2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408   -0.3280   -3.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -0.0187   -4.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4625    1.4612   -1.5596 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23  3  1  0
 22  7  1  0
 16 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 19 35  1  0
 19 36  1  0
 19 37  1  0
 24 38  1  0
M  END


  Mrv0541 02241215272D          

 24 26  0  0  0  0            999 V2000
   -2.8589    1.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    1.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137    0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589   -0.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574   -0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  2  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303613

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C2=C(OC(=C(OC)C2=O)C2=CC=C(O)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(13(16)20)14(21)17(23-2)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3

> <INCHI_KEY>
DDNPCXHBFYJXBJ-UHFFFAOYSA-N

> <FORMULA>
C17H14O7

> <MOLECULAR_WEIGHT>
330.2889

> <EXACT_MASS>
330.073952802

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
32.52586287082355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.4150209093333332

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.523145052146257

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.955659131733072

> <JCHEM_PKA_STRONGEST_BASIC>
-4.338833859224722

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
86.09570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303613
     RDKit          3D
6-Hydroxykaempferol 3,6-dimethylether
 38 40  0  0  0  0  0  0  0  0999 V2000
   -5.9066   -0.3941    0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0345    0.6474    0.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    0.4543    0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768   -0.0749    1.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029   -0.3899    3.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159   -0.2869    1.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147    0.0035    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666   -0.2096    0.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    0.0403   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -0.2597    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292    0.1114   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9494   -0.2522   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -0.9815    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5904   -1.3523    1.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727   -1.3631    1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612   -0.9952    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739    0.5506   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    0.8448   -2.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5286   -0.2165   -3.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037    0.7965   -1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108    1.2689   -2.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410    0.5256   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935    0.7548   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975    1.2736   -1.4512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5540    0.0254   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5333   -0.6961    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3105   -1.2572   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7965   -0.2772    3.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607   -0.6931    2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.7023   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7529    0.0483   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8282   -1.8861    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -1.9392    2.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737   -1.3114    1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278   -1.1172   -2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408   -0.3280   -3.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -0.0187   -4.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4625    1.4612   -1.5596 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23  3  1  0
 22  7  1  0
 16 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 19 35  1  0
 19 36  1  0
 19 37  1  0
 24 38  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -5.337   1.922   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.002   1.152   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.670   1.922   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.335   1.152   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.922   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000   3.465   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.670   3.465   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.667   1.922   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.332   1.152   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.332  -0.385   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000  -1.158   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.335  -0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.670  -1.158   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.002  -0.385   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.337  -1.158   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.667  -1.158   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -2.695   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.002  -3.465   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.334  -2.695   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.334  -1.158   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.002  -0.385   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.669  -3.465   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.999   1.150   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.669   1.150   0.000  0.00  0.00           C+0
CONECT    1    2   24                                                       
CONECT    2    1    3   14                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5                                                            
CONECT    7    3                                                            
CONECT    8    9   23                                                       
CONECT    9    5    8   10                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12    4   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14    2   13   15                                                  
CONECT   15   14                                                            
CONECT   16   10   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   16   20                                                       
CONECT   22   19                                                            
CONECT   23    8                                                            
CONECT   24    1                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0303613
HETATM    1  C1  UNL     1      -5.907  -0.394   0.401  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.034   0.647   0.813  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.662   0.454   0.773  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.077  -0.075   1.933  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.803  -0.390   3.054  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.716  -0.287   1.948  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.915   0.004   0.862  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.367  -0.210   0.912  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.213   0.040  -0.086  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.610  -0.260   0.153  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.629   0.111  -0.678  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.949  -0.252  -0.392  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.278  -0.981   0.711  1.00  0.00           C  
HETATM   14  O4  UNL     1       6.590  -1.352   1.011  1.00  0.00           O  
HETATM   15  C11 UNL     1       4.273  -1.363   1.558  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.961  -0.995   1.262  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.674   0.551  -1.222  1.00  0.00           C  
HETATM   18  O5  UNL     1       1.433   0.845  -2.333  1.00  0.00           O  
HETATM   19  C14 UNL     1       1.529  -0.216  -3.300  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.704   0.796  -1.317  1.00  0.00           C  
HETATM   21  O6  UNL     1      -1.211   1.269  -2.361  1.00  0.00           O  
HETATM   22  C16 UNL     1      -1.541   0.526  -0.263  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.893   0.755  -0.326  1.00  0.00           C  
HETATM   24  O7  UNL     1      -3.497   1.274  -1.451  1.00  0.00           O  
HETATM   25  H1  UNL     1      -6.554   0.025  -0.398  1.00  0.00           H  
HETATM   26  H2  UNL     1      -6.533  -0.696   1.252  1.00  0.00           H  
HETATM   27  H3  UNL     1      -5.310  -1.257  -0.008  1.00  0.00           H  
HETATM   28  H4  UNL     1      -4.797  -0.277   3.154  1.00  0.00           H  
HETATM   29  H5  UNL     1      -1.261  -0.693   2.836  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.492   0.702  -1.556  1.00  0.00           H  
HETATM   31  H7  UNL     1       5.753   0.048  -1.061  1.00  0.00           H  
HETATM   32  H8  UNL     1       6.828  -1.886   1.819  1.00  0.00           H  
HETATM   33  H9  UNL     1       4.454  -1.939   2.448  1.00  0.00           H  
HETATM   34  H10 UNL     1       2.174  -1.311   1.952  1.00  0.00           H  
HETATM   35  H11 UNL     1       1.828  -1.117  -2.722  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.541  -0.328  -3.772  1.00  0.00           H  
HETATM   37  H13 UNL     1       2.302  -0.019  -4.047  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.463   1.461  -1.560  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   23
CONECT    4    5    6
CONECT    5   28
CONECT    6    7    7   29
CONECT    7    8   22
CONECT    8    9
CONECT    9   10   17   17
CONECT   10   11   11   16
CONECT   11   12   30
CONECT   12   13   13   31
CONECT   13   14   15
CONECT   14   32
CONECT   15   16   16   33
CONECT   16   34
CONECT   17   18   20
CONECT   18   19
CONECT   19   35   36   37
CONECT   20   21   21   22
CONECT   22   23   23
CONECT   23   24
CONECT   24   38
END

HMDB0303613
     RDKit          3D
6-Hydroxykaempferol 3,6-dimethylether
 38 40  0  0  0  0  0  0  0  0999 V2000
   -5.9066   -0.3941    0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0345    0.6474    0.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    0.4543    0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768   -0.0749    1.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029   -0.3899    3.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159   -0.2869    1.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147    0.0035    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666   -0.2096    0.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    0.0403   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -0.2597    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292    0.1114   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9494   -0.2522   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -0.9815    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5904   -1.3523    1.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727   -1.3631    1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612   -0.9952    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739    0.5506   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    0.8448   -2.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5286   -0.2165   -3.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037    0.7965   -1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108    1.2689   -2.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410    0.5256   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935    0.7548   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975    1.2736   -1.4512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5540    0.0254   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5333   -0.6961    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3105   -1.2572   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7965   -0.2772    3.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607   -0.6931    2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.7023   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7529    0.0483   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8282   -1.8861    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -1.9392    2.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737   -1.3114    1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278   -1.1172   -2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408   -0.3280   -3.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -0.0187   -4.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4625    1.4612   -1.5596 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23  3  1  0
 22  7  1  0
 16 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 19 35  1  0
 19 36  1  0
 19 37  1  0
 24 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4',5,7-Trihydroxy-3,6-dimethoxyflavone	MeSH

Chemical Formula

C₁₇H₁₄O₇

Average Molecular Weight

330.2889

Monoisotopic Molecular Weight

330.073952802

IUPAC Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C2=C(OC(=C(OC)C2=O)C2=CC=C(O)C=C2)C=C1O

InChI Identifier

InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(13(16)20)14(21)17(23-2)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3

InChI Key

DDNPCXHBFYJXBJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

6-O-methylated flavonoids

Alternative Parents

Substituents

6-methoxyflavonoid-skeleton
3-methoxyflavonoid-skeleton
Flavone
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-methoxychromone
Chromone
1-benzopyran
Benzopyran
Anisole
Pyranone
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Ether
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12112867 )

Ontology

Not Available

Sweet cherry (FooDB: FOOD00145)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.98	ALOGPS
logP	2.42	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	6.96	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	86.1 m³·mol⁻¹	ChemAxon
Polarizability	32.53 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
AllCCS	[M+H]+	175.831	32859911
AllCCS	[M+H-H2O]+	172.373	32859911
AllCCS	[M+Na]+	179.959	32859911
AllCCS	[M+NH4]+	179.037	32859911
AllCCS	[M-H]-	176.036	32859911
AllCCS	[M+Na-2H]-	175.441	32859911
AllCCS	[M+HCOO]-	174.932	32859911
DeepCCS	[M+H]+	174.05	30932474
DeepCCS	[M-H]-	171.692	30932474
DeepCCS	[M-2H]-	205.908	30932474
DeepCCS	[M+Na]+	181.132	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6-dimethylether 10V, Positive-QTOF	splash10-001i-0009000000-07048eefea82a9eb9196	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6-dimethylether 20V, Positive-QTOF	splash10-001i-0009000000-b5206538c94f43a0b3dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6-dimethylether 40V, Positive-QTOF	splash10-00yr-4942000000-88e15b00fd37c0f4a8db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6-dimethylether 10V, Negative-QTOF	splash10-004i-0009000000-707c73c4b992ab8b010f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6-dimethylether 20V, Negative-QTOF	splash10-004i-0019000000-f0038275bf3736eb51c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6-dimethylether 40V, Negative-QTOF	splash10-01bm-1941000000-c1ec1bb83a3e9243f1a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6-dimethylether 10V, Positive-QTOF	splash10-001i-0009000000-6e7c1f722f7f2751ab68	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6-dimethylether 20V, Positive-QTOF	splash10-001i-0009000000-4f117fe6133341e8a854	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6-dimethylether 40V, Positive-QTOF	splash10-001i-1914000000-e52c5452a0893ddfdf09	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6-dimethylether 10V, Negative-QTOF	splash10-004i-0009000000-ff7a17fa6d3e8e2672c1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6-dimethylether 20V, Negative-QTOF	splash10-004i-0419000000-a3e27803e2c37da58d0c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6-dimethylether 40V, Negative-QTOF	splash10-030u-2920000000-ec92fbbb00f5156d2270	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB016705

KNApSAcK ID

C00004596

Chemspider ID

4509003

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for 6-Hydroxykaempferol 3,6-dimethylether (HMDB0303613)

MOL for HMDB0303613 (6-Hydroxykaempferol 3,6-dimethylether)

3D MOL for HMDB0303613 (6-Hydroxykaempferol 3,6-dimethylether)

3D SDF for HMDB0303613 (6-Hydroxykaempferol 3,6-dimethylether)

3D-SDF for HMDB0303613 (6-Hydroxykaempferol 3,6-dimethylether)

PDB for HMDB0303613 (6-Hydroxykaempferol 3,6-dimethylether)

3D PDB for HMDB0303613 (6-Hydroxykaempferol 3,6-dimethylether)

SMILES for HMDB0303613 (6-Hydroxykaempferol 3,6-dimethylether)

INCHI for HMDB0303613 (6-Hydroxykaempferol 3,6-dimethylether)

Structure for HMDB0303613 (6-Hydroxykaempferol 3,6-dimethylether)

3D Structure for HMDB0303613 (6-Hydroxykaempferol 3,6-dimethylether)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra