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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:09:00 UTC

Update Date

2021-09-26 22:54:58 UTC

HMDB ID

HMDB0246111

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3',4'-Dimethoxyflavone

Description

3',4'-Dimethoxyflavone, also known as 3',4'-DMF, belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone. Based on a literature review very few articles have been published on 3',4'-Dimethoxyflavone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3',4'-dimethoxyflavone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3',4'-Dimethoxyflavone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0246111
     RDKit          3D
3',4'-Dimethoxyflavone
 35 37  0  0  0  0  0  0  0  0999 V2000
    4.8797   -2.4959   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603   -1.1642   -0.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335   -0.7824   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395   -1.7027   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168   -1.3458   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5252   -0.0379    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921    0.2808    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    1.5513    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488    1.8094    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369    2.9586    0.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5187    0.7811    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8964    0.9873    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7692   -0.0590    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2901   -1.3140   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -1.5301   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646   -0.4824   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670   -0.6685   -0.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557    0.8424    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995    0.5076    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9052    1.4091    0.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116    2.7644    0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5739   -3.2130    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709   -2.8330   -1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854   -2.5331   -0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299   -2.7295   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332   -2.0786   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776    2.3828    0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2321    1.9869    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8365    0.1127    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9889   -2.1336   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892   -2.5270   -0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040    1.8849    0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160    3.2370    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676    3.3008    0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4018    2.8336    1.7702 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
  6 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19  3  1  0
 17  7  1  0
 16 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  8 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 18 32  1  0
 21 33  1  0
 21 34  1  0
 21 35  1  0
M  END

  Mrv1533004161505002D          

 21 23  0  0  0  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   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
   -1.4289   -1.6500    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
    0.0000   -1.6500    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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    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   -0.4125    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
    1.4289    0.8250    0.0000 O   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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    2.8579   -1.6500    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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  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
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246111

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1OC)C1=CC(=O)C2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O4/c1-19-15-8-7-11(9-17(15)20-2)16-10-13(18)12-5-3-4-6-14(12)21-16/h3-10H,1-2H3

> <INCHI_KEY>
ZGHORMOOTZTQFL-UHFFFAOYSA-N

> <FORMULA>
C17H14O4

> <MOLECULAR_WEIGHT>
282.295

> <EXACT_MASS>
282.089208931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
29.917916186207577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
2.652042567333333

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.675328834955955

> <JCHEM_PKA_STRONGEST_BASIC>
-4.529184033511771

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
79.89760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dimethoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246111
     RDKit          3D
3',4'-Dimethoxyflavone
 35 37  0  0  0  0  0  0  0  0999 V2000
    4.8797   -2.4959   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603   -1.1642   -0.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335   -0.7824   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395   -1.7027   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168   -1.3458   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5252   -0.0379    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921    0.2808    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    1.5513    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488    1.8094    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369    2.9586    0.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5187    0.7811    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8964    0.9873    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7692   -0.0590    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2901   -1.3140   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -1.5301   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646   -0.4824   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670   -0.6685   -0.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557    0.8424    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995    0.5076    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9052    1.4091    0.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116    2.7644    0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5739   -3.2130    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709   -2.8330   -1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854   -2.5331   -0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299   -2.7295   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332   -2.0786   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776    2.3828    0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2321    1.9869    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8365    0.1127    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9889   -2.1336   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892   -2.5270   -0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040    1.8849    0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160    3.2370    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676    3.3008    0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4018    2.8336    1.7702 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
  6 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19  3  1  0
 17  7  1  0
 16 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  8 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 18 32  1  0
 21 33  1  0
 21 34  1  0
 21 35  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    6   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20   11                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0246111
HETATM    1  C1  UNL     1       4.880  -2.496  -0.601  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.560  -1.164  -0.268  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.234  -0.782  -0.173  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.239  -1.703  -0.402  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.917  -1.346  -0.313  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.525  -0.038   0.013  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.892   0.281   0.093  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.273   1.551   0.410  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.649   1.809   0.475  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.037   2.959   0.762  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.519   0.781   0.218  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.896   0.987   0.270  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.769  -0.059   0.009  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.290  -1.314  -0.305  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.928  -1.530  -0.359  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.065  -0.482  -0.097  1.00  0.00           C  
HETATM   17  O3  UNL     1      -1.767  -0.669  -0.144  1.00  0.00           O  
HETATM   18  C15 UNL     1       1.556   0.842   0.233  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.899   0.508   0.149  1.00  0.00           C  
HETATM   20  O4  UNL     1       3.905   1.409   0.374  1.00  0.00           O  
HETATM   21  C17 UNL     1       3.712   2.764   0.712  1.00  0.00           C  
HETATM   22  H1  UNL     1       4.574  -3.213   0.185  1.00  0.00           H  
HETATM   23  H2  UNL     1       4.371  -2.833  -1.536  1.00  0.00           H  
HETATM   24  H3  UNL     1       5.985  -2.533  -0.783  1.00  0.00           H  
HETATM   25  H4  UNL     1       2.530  -2.730  -0.659  1.00  0.00           H  
HETATM   26  H5  UNL     1       0.133  -2.079  -0.496  1.00  0.00           H  
HETATM   27  H6  UNL     1      -0.578   2.383   0.618  1.00  0.00           H  
HETATM   28  H7  UNL     1      -5.232   1.987   0.520  1.00  0.00           H  
HETATM   29  H8  UNL     1      -6.836   0.113   0.052  1.00  0.00           H  
HETATM   30  H9  UNL     1      -5.989  -2.134  -0.509  1.00  0.00           H  
HETATM   31  H10 UNL     1      -3.589  -2.527  -0.608  1.00  0.00           H  
HETATM   32  H11 UNL     1       1.304   1.885   0.493  1.00  0.00           H  
HETATM   33  H12 UNL     1       2.916   3.237   0.106  1.00  0.00           H  
HETATM   34  H13 UNL     1       4.668   3.301   0.522  1.00  0.00           H  
HETATM   35  H14 UNL     1       3.402   2.834   1.770  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3
CONECT    3    4    4   19
CONECT    4    5   25
CONECT    5    6    6   26
CONECT    6    7   18
CONECT    7    8    8   17
CONECT    8    9   27
CONECT    9   10   10   11
CONECT   11   12   12   16
CONECT   12   13   28
CONECT   13   14   14   29
CONECT   14   15   30
CONECT   15   16   16   31
CONECT   16   17
CONECT   18   19   19   32
CONECT   19   20
CONECT   20   21
CONECT   21   33   34   35
END

HMDB0246111
     RDKit          3D
3',4'-Dimethoxyflavone
 35 37  0  0  0  0  0  0  0  0999 V2000
    4.8797   -2.4959   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603   -1.1642   -0.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335   -0.7824   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395   -1.7027   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168   -1.3458   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5252   -0.0379    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921    0.2808    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    1.5513    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488    1.8094    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369    2.9586    0.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5187    0.7811    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8964    0.9873    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7692   -0.0590    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2901   -1.3140   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -1.5301   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646   -0.4824   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670   -0.6685   -0.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557    0.8424    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995    0.5076    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9052    1.4091    0.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116    2.7644    0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5739   -3.2130    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709   -2.8330   -1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854   -2.5331   -0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299   -2.7295   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332   -2.0786   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776    2.3828    0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2321    1.9869    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8365    0.1127    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9889   -2.1336   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892   -2.5270   -0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040    1.8849    0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160    3.2370    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676    3.3008    0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4018    2.8336    1.7702 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
  6 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19  3  1  0
 17  7  1  0
 16 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  8 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 18 32  1  0
 21 33  1  0
 21 34  1  0
 21 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3',4'-DMF	HMDB

Chemical Formula

C₁₇H₁₄O₄

Average Molecular Weight

282.295

Monoisotopic Molecular Weight

282.089208931

IUPAC Name

2-(3,4-dimethoxyphenyl)-4H-chromen-4-one

Traditional Name

2-(3,4-dimethoxyphenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1OC)C1=CC(=O)C2=CC=CC=C2O1

InChI Identifier

InChI=1S/C17H14O4/c1-19-15-8-7-11(9-17(15)20-2)16-10-13(18)12-5-3-4-6-14(12)21-16/h3-10H,1-2H3

InChI Key

ZGHORMOOTZTQFL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

4'-O-methylated flavonoids

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
Flavone
Chromone
Benzopyran
1-benzopyran
Dimethoxybenzene
O-dimethoxybenzene
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Pyranone
Alkyl aryl ether
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Ether
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	3.38	ALOGPS
logP	2.65	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	15.68	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	79.9 m³·mol⁻¹	ChemAxon
Polarizability	29.92 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]+	163.776	30932474
DeepCCS	[M-H]-	161.418	30932474
DeepCCS	[M-2H]-	194.304	30932474
DeepCCS	[M+Na]+	169.869	30932474
AllCCS	[M+H]+	165.2	32859911
AllCCS	[M+H-H2O]+	161.6	32859911
AllCCS	[M+NH4]+	168.4	32859911
AllCCS	[M+Na]+	169.3	32859911
AllCCS	[M-H]-	169.0	32859911
AllCCS	[M+Na-2H]-	168.2	32859911
AllCCS	[M+HCOO]-	167.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3',4'-Dimethoxyflavone	COC1=CC=C(C=C1OC)C1=CC(=O)C2=CC=CC=C2O1	3745.6	Standard polar	33892256
3',4'-Dimethoxyflavone	COC1=CC=C(C=C1OC)C1=CC(=O)C2=CC=CC=C2O1	2628.6	Standard non polar	33892256
3',4'-Dimethoxyflavone	COC1=CC=C(C=C1OC)C1=CC(=O)C2=CC=CC=C2O1	2742.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4'-Dimethoxyflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxr-0690000000-52c1df80fdd5c9a779b5	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4'-Dimethoxyflavone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4'-Dimethoxyflavone 10V, Negative-QTOF	splash10-001i-0090000000-ad81057e1ca48b6d1bd3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4'-Dimethoxyflavone 20V, Negative-QTOF	splash10-014i-0090000000-643a20c069afd68d1d98	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4'-Dimethoxyflavone 40V, Negative-QTOF	splash10-00lu-0190000000-ca2aa21b32e933c5a1f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4'-Dimethoxyflavone 10V, Positive-QTOF	splash10-001i-0090000000-f2de79fd1e62a6ba3335	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4'-Dimethoxyflavone 20V, Positive-QTOF	splash10-001i-0090000000-c899748b9c5631faa42b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4'-Dimethoxyflavone 40V, Positive-QTOF	splash10-0006-0190000000-57b6e041a295db0cf7b1	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00035488

Chemspider ID

600087

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

688674

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3',4'-Dimethoxyflavone (HMDB0246111)

MOL for HMDB0246111 (3',4'-Dimethoxyflavone)

3D MOL for HMDB0246111 (3',4'-Dimethoxyflavone)

3D SDF for HMDB0246111 (3',4'-Dimethoxyflavone)

3D-SDF for HMDB0246111 (3',4'-Dimethoxyflavone)

PDB for HMDB0246111 (3',4'-Dimethoxyflavone)

3D PDB for HMDB0246111 (3',4'-Dimethoxyflavone)

SMILES for HMDB0246111 (3',4'-Dimethoxyflavone)

INCHI for HMDB0246111 (3',4'-Dimethoxyflavone)

Structure for HMDB0246111 (3',4'-Dimethoxyflavone)

3D Structure for HMDB0246111 (3',4'-Dimethoxyflavone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra