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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:28:53 UTC

Update Date

2022-03-07 02:56:46 UTC

HMDB ID

HMDB0040873

Secondary Accession Numbers

HMDB40873

Metabolite Identification

Common Name

Dimethylstrobochrysin

Description

Dimethylstrobochrysin belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, dimethylstrobochrysin is considered to be a flavonoid. Dimethylstrobochrysin has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make dimethylstrobochrysin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dimethylstrobochrysin.

Structure

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

HMDB0040873
     RDKit          3D
Dimethylstrobochrysin
 38 40  0  0  0  0  0  0  0  0999 V2000
   -3.1297    1.7302    3.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4847    1.1737    1.8591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610    0.7056    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246    0.7705    1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217    0.3025    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597    0.3716    0.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979   -0.0547   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085    0.0465    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6780    0.6019    1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042    0.7069    1.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255    0.2811    0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6777   -0.2675   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3429   -0.3705   -0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869   -0.5816   -1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437   -0.6898   -1.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2132   -1.1816   -2.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959   -0.2354   -0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600   -0.2931   -1.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805   -0.8324   -2.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700   -2.1790   -2.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553    0.1729   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5087    0.1352   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714    2.3821    3.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511    2.3820    3.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9097    0.9503    3.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705    1.1818    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690    0.9324    1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2828    1.1401    2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0683    0.3571    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4679   -0.6142   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285   -0.8065   -1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   -0.9474   -2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633   -2.3593   -3.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344   -2.4320   -2.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365   -2.8858   -2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0043    0.9725    0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7773    0.2312   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9148   -0.7975   -0.0137 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
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 21  3  1  0
 17  5  2  0
 13  8  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 20 33  1  0
 20 34  1  0
 20 35  1  0
 22 36  1  0
 22 37  1  0
 22 38  1  0
M  END


  Mrv0541 05061312122D          

 22 24  0  0  0  0            999 V2000
    2.8579    2.4750    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
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    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
   -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
    2.1434    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
    0.0000    2.4750    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
   -0.7145    1.2375    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
    0.7145    2.0625    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
    0.0000    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
    1.4289    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  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  1  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15  9  2  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 11  2  0  0  0  0
 18 17  1  0  0  0  0
 19 13  2  0  0  0  0
 20  2  1  0  0  0  0
 20 14  1  0  0  0  0
 21  3  1  0  0  0  0
 21 18  1  0  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040873

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C(=O)C=C(O2)C2=CC=CC=C2)C(OC)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O4/c1-11-14(20-2)10-16-17(18(11)21-3)13(19)9-15(22-16)12-7-5-4-6-8-12/h4-10H,1-3H3

> <INCHI_KEY>
LDGCKWYSZUGWHS-UHFFFAOYSA-N

> <FORMULA>
C18H16O4

> <MOLECULAR_WEIGHT>
296.3172

> <EXACT_MASS>
296.104859

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.850444520179394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dimethoxy-6-methyl-2-phenyl-4H-chromen-4-one

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.1654639566666667

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.397460235932176

> <JCHEM_PKA_STRONGEST_BASIC>
-4.509889139916898

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
84.93879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dimethoxy-6-methyl-2-phenylchromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040873
     RDKit          3D
Dimethylstrobochrysin
 38 40  0  0  0  0  0  0  0  0999 V2000
   -3.1297    1.7302    3.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4847    1.1737    1.8591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610    0.7056    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246    0.7705    1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217    0.3025    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597    0.3716    0.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979   -0.0547   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085    0.0465    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6780    0.6019    1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042    0.7069    1.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255    0.2811    0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6777   -0.2675   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3429   -0.3705   -0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869   -0.5816   -1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437   -0.6898   -1.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2132   -1.1816   -2.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959   -0.2354   -0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600   -0.2931   -1.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805   -0.8324   -2.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700   -2.1790   -2.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553    0.1729   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5087    0.1352   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714    2.3821    3.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511    2.3820    3.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9097    0.9503    3.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705    1.1818    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690    0.9324    1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2828    1.1401    2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0683    0.3571    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4679   -0.6142   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285   -0.8065   -1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   -0.9474   -2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633   -2.3593   -3.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344   -2.4320   -2.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365   -2.8858   -2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0043    0.9725    0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7773    0.2312   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9148   -0.7975   -0.0137 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
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 21  3  1  0
 17  5  2  0
 13  8  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 20 33  1  0
 20 34  1  0
 20 35  1  0
 22 36  1  0
 22 37  1  0
 22 38  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       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   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      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   4.620   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      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000   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
HETATM   21  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   12                                                       
CONECT    8    6   12                                                       
CONECT    9   13   15                                                       
CONECT   10   14   16                                                       
CONECT   11    1   14   18                                                  
CONECT   12    7    8   15                                                  
CONECT   13    9   17   19                                                  
CONECT   14   10   11   20                                                  
CONECT   15    9   12   22                                                  
CONECT   16   10   17   22                                                  
CONECT   17   13   16   18                                                  
CONECT   18   11   17   21                                                  
CONECT   19   13                                                            
CONECT   20    2   14                                                       
CONECT   21    3   18                                                       
CONECT   22   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0040873
HETATM    1  C1  UNL     1      -3.130   1.730   3.093  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.485   1.174   1.859  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.561   0.706   0.937  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.225   0.770   1.204  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.322   0.302   0.280  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.960   0.372   0.551  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.898  -0.055  -0.280  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.308   0.047   0.072  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.678   0.602   1.305  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.004   0.707   1.657  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.025   0.281   0.835  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.678  -0.267  -0.381  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.343  -0.371  -0.729  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.487  -0.582  -1.456  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.144  -0.690  -1.816  1.00  0.00           C  
HETATM   16  O3  UNL     1      -0.213  -1.182  -2.911  1.00  0.00           O  
HETATM   17  C14 UNL     1      -0.796  -0.235  -0.925  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.160  -0.293  -1.179  1.00  0.00           C  
HETATM   19  O4  UNL     1      -2.581  -0.832  -2.382  1.00  0.00           O  
HETATM   20  C16 UNL     1      -2.870  -2.179  -2.601  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.055   0.173  -0.259  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.509   0.135  -0.478  1.00  0.00           C  
HETATM   23  H1  UNL     1      -3.971   2.382   3.455  1.00  0.00           H  
HETATM   24  H2  UNL     1      -2.251   2.382   3.028  1.00  0.00           H  
HETATM   25  H3  UNL     1      -2.910   0.950   3.869  1.00  0.00           H  
HETATM   26  H4  UNL     1      -0.871   1.182   2.125  1.00  0.00           H  
HETATM   27  H5  UNL     1       2.869   0.932   1.941  1.00  0.00           H  
HETATM   28  H6  UNL     1       5.283   1.140   2.618  1.00  0.00           H  
HETATM   29  H7  UNL     1       7.068   0.357   1.098  1.00  0.00           H  
HETATM   30  H8  UNL     1       6.468  -0.614  -1.054  1.00  0.00           H  
HETATM   31  H9  UNL     1       4.129  -0.807  -1.690  1.00  0.00           H  
HETATM   32  H10 UNL     1       2.197  -0.947  -2.177  1.00  0.00           H  
HETATM   33  H11 UNL     1      -2.763  -2.359  -3.709  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.934  -2.432  -2.343  1.00  0.00           H  
HETATM   35  H13 UNL     1      -2.237  -2.886  -2.054  1.00  0.00           H  
HETATM   36  H14 UNL     1      -5.004   0.973   0.053  1.00  0.00           H  
HETATM   37  H15 UNL     1      -4.777   0.231  -1.543  1.00  0.00           H  
HETATM   38  H16 UNL     1      -4.915  -0.797  -0.014  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   26
CONECT    5    6   17   17
CONECT    6    7
CONECT    7    8   14   14
CONECT    8    9    9   13
CONECT    9   10   27
CONECT   10   11   11   28
CONECT   11   12   29
CONECT   12   13   13   30
CONECT   13   31
CONECT   14   15   32
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   33   34   35
CONECT   21   22
CONECT   22   36   37   38
END

HMDB0040873
     RDKit          3D
Dimethylstrobochrysin
 38 40  0  0  0  0  0  0  0  0999 V2000
   -3.1297    1.7302    3.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4847    1.1737    1.8591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610    0.7056    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246    0.7705    1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217    0.3025    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597    0.3716    0.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979   -0.0547   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085    0.0465    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6780    0.6019    1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042    0.7069    1.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255    0.2811    0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6777   -0.2675   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3429   -0.3705   -0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869   -0.5816   -1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437   -0.6898   -1.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2132   -1.1816   -2.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959   -0.2354   -0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600   -0.2931   -1.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805   -0.8324   -2.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700   -2.1790   -2.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553    0.1729   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5087    0.1352   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714    2.3821    3.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511    2.3820    3.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9097    0.9503    3.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705    1.1818    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690    0.9324    1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2828    1.1401    2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0683    0.3571    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4679   -0.6142   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285   -0.8065   -1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   -0.9474   -2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633   -2.3593   -3.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344   -2.4320   -2.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365   -2.8858   -2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0043    0.9725    0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7773    0.2312   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9148   -0.7975   -0.0137 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
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 21  3  1  0
 17  5  2  0
 13  8  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 20 33  1  0
 20 34  1  0
 20 35  1  0
 22 36  1  0
 22 37  1  0
 22 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,7-Dimethoxy-6-C-methylflavone	HMDB
5,7-Dimethoxy-6-methylflavone	HMDB

Chemical Formula

C₁₈H₁₆O₄

Average Molecular Weight

296.3172

Monoisotopic Molecular Weight

296.104859

IUPAC Name

5,7-dimethoxy-6-methyl-2-phenyl-4H-chromen-4-one

Traditional Name

5,7-dimethoxy-6-methyl-2-phenylchromen-4-one

CAS Registry Number

109251-29-8

SMILES

COC1=CC2=C(C(=O)C=C(O2)C2=CC=CC=C2)C(OC)=C1C

InChI Identifier

InChI=1S/C18H16O4/c1-11-14(20-2)10-16-17(18(11)21-3)13(19)9-15(22-16)12-7-5-4-6-8-12/h4-10H,1-3H3

InChI Key

LDGCKWYSZUGWHS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

5-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
Flavone
Chromone
Benzopyran
1-benzopyran
Anisole
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous ester
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110173 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040873)

Cellular substructure

Membrane (HMDB: HMDB0040873)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040873)

Source

Exogenous

Food

Food (HMDB: HMDB0040873)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0040873)

Not Available

Nutrient (HMDB: HMDB0040873)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	170 - 171 °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	0.0088 g/L	ALOGPS
logP	3.3	ALOGPS
logP	3.17	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	15.4	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	84.94 m³·mol⁻¹	ChemAxon
Polarizability	31.85 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]+	170.8	31661259
DarkChem	[M-H]-	173.31	31661259
DeepCCS	[M+H]+	168.564	30932474
DeepCCS	[M-H]-	166.206	30932474
DeepCCS	[M-2H]-	200.027	30932474
DeepCCS	[M+Na]+	175.254	30932474
AllCCS	[M+H]+	167.8	32859911
AllCCS	[M+H-H2O]+	164.1	32859911
AllCCS	[M+NH4]+	171.3	32859911
AllCCS	[M+Na]+	172.3	32859911
AllCCS	[M-H]-	171.8	32859911
AllCCS	[M+Na-2H]-	171.0	32859911
AllCCS	[M+HCOO]-	170.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dimethylstrobochrysin	COC1=CC2=C(C(=O)C=C(O2)C2=CC=CC=C2)C(OC)=C1C	3582.8	Standard polar	33892256
Dimethylstrobochrysin	COC1=CC2=C(C(=O)C=C(O2)C2=CC=CC=C2)C(OC)=C1C	2701.0	Standard non polar	33892256
Dimethylstrobochrysin	COC1=CC2=C(C(=O)C=C(O2)C2=CC=CC=C2)C(OC)=C1C	2807.6	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 - Dimethylstrobochrysin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fsi-0590000000-96786fc1a37cebfdaa04	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimethylstrobochrysin 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 - Dimethylstrobochrysin 10V, Positive-QTOF	splash10-0002-0090000000-f2eda21295cb4a2cd765	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylstrobochrysin 20V, Positive-QTOF	splash10-0002-0090000000-55aa7a96accd30024818	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylstrobochrysin 40V, Positive-QTOF	splash10-0udj-4970000000-2a1c5018c20a23706b66	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylstrobochrysin 10V, Negative-QTOF	splash10-0002-0090000000-374de9f546a743f0fc55	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylstrobochrysin 20V, Negative-QTOF	splash10-0002-0090000000-1c34493d9d2162841997	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylstrobochrysin 40V, Negative-QTOF	splash10-0fb9-3490000000-956c8f598c39405032d2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylstrobochrysin 10V, Negative-QTOF	splash10-0002-0090000000-07b69361bd7201de7635	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylstrobochrysin 20V, Negative-QTOF	splash10-0f7k-0090000000-301b6d7453b5ea95aadf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylstrobochrysin 10V, Positive-QTOF	splash10-0002-0090000000-70646ad601081a81cd3e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylstrobochrysin 20V, Positive-QTOF	splash10-0002-0090000000-68bd87689a9da23a34f3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylstrobochrysin 40V, Positive-QTOF	splash10-0udi-0190000000-d229c03ba6b101333ff7	2021-09-23	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

FDB020704

KNApSAcK ID

C00004086

Chemspider ID

24843237

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44257640

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 Dimethylstrobochrysin (HMDB0040873)

MOL for HMDB0040873 (Dimethylstrobochrysin)

3D MOL for HMDB0040873 (Dimethylstrobochrysin)

3D SDF for HMDB0040873 (Dimethylstrobochrysin)

3D-SDF for HMDB0040873 (Dimethylstrobochrysin)

PDB for HMDB0040873 (Dimethylstrobochrysin)

3D PDB for HMDB0040873 (Dimethylstrobochrysin)

SMILES for HMDB0040873 (Dimethylstrobochrysin)

INCHI for HMDB0040873 (Dimethylstrobochrysin)

Structure for HMDB0040873 (Dimethylstrobochrysin)

3D Structure for HMDB0040873 (Dimethylstrobochrysin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra