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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-17 16:14:06 UTC

Update Date

2020-04-07 18:26:04 UTC

HMDB ID

HMDB0132454

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Apigenin 7,4'-dimethyl ether

Description

Apigenin 7,4'-dimethyl ether, also known as apigenin dimethylether or 4',7-dimethylapigenin, 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, apigenin 7,4'-dimethyl ether is considered to be a flavonoid lipid molecule. Apigenin 7,4'-dimethyl ether is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, apigenin 7,4'-dimethyl ether has been detected, but not quantified in, common sages and sweet basils. This could make apigenin 7,4'-dimethyl ether a potential biomarker for the consumption of these foods. BioTransformer predicts that apigenin 7,4'-dimethyl ether is a product of 4',5,7-trimethoxyflavone metabolism via an O-dealkylation reaction and catalyzed by CYP2C9 and CYP2C19 enzymes (PMID: 30612223 ).

Structure

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

HMDB0132454
     RDKit          3D
Apigenin 7,4'-dimethyl ether
 36 38  0  0  0  0  0  0  0  0999 V2000
    6.6239    2.2596   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9213    1.0517   -0.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    0.9903   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364    2.0536    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    1.9583    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918    0.8010    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3354    0.6323    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751    1.6221    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400    1.4459    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836    2.3524    1.3871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671    0.2248    0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329   -0.0463    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5745    0.9442    1.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266   -1.2774    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947   -2.2436   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8607   -3.4872   -0.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1887   -3.9057   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539   -1.9612   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096   -0.7371    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -0.5128   -0.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336   -0.2607   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824   -0.1753   -0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    3.0894   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6155    2.3741    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6207    2.2720   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335    2.9812    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130    2.8180    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551    2.5888    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5441    0.7548    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2747   -1.5193    0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8384   -3.4717   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162   -5.0103   -0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5950   -3.6689    0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742   -2.7303   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336   -1.1831   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575   -1.0234   -1.0646 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
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
  6 21  1  0
 21 22  2  0
 22  3  1  0
 20  7  1  0
 19 11  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
  8 28  1  0
 13 29  1  0
 14 30  1  0
 17 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 21 35  1  0
 22 36  1  0
M  END

  Mrv1652309042000412D          

 22 24  0  0  0  0            999 V2000
    7.8592    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15  7  2  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  2  0  0  0  0
 19  1  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0132454

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3

> <INCHI_KEY>
LZERJKGWTQYMBB-UHFFFAOYSA-N

> <FORMULA>
C17H14O5

> <MOLECULAR_WEIGHT>
298.2901

> <EXACT_MASS>
298.084123558

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.984313180630792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
2.998477245666666

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.361884817285098

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.365720393863971

> <JCHEM_PKA_STRONGEST_BASIC>
-4.485557942629643

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
81.8785

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
apigenin 7,4'-dimethyl ether

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0132454
     RDKit          3D
Apigenin 7,4'-dimethyl ether
 36 38  0  0  0  0  0  0  0  0999 V2000
    6.6239    2.2596   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9213    1.0517   -0.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    0.9903   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364    2.0536    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    1.9583    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918    0.8010    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3354    0.6323    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751    1.6221    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400    1.4459    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836    2.3524    1.3871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671    0.2248    0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329   -0.0463    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5745    0.9442    1.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266   -1.2774    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947   -2.2436   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8607   -3.4872   -0.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1887   -3.9057   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539   -1.9612   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096   -0.7371    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -0.5128   -0.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336   -0.2607   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824   -0.1753   -0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    3.0894   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6155    2.3741    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6207    2.2720   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335    2.9812    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130    2.8180    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551    2.5888    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5441    0.7548    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2747   -1.5193    0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8384   -3.4717   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162   -5.0103   -0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5950   -3.6689    0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742   -2.7303   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336   -1.1831   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575   -1.0234   -1.0646 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
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
  6 21  1  0
 21 22  2  0
 22  3  1  0
 20  7  1  0
 19 11  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
  8 28  1  0
 13 29  1  0
 14 30  1  0
 17 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 21 35  1  0
 22 36  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      14.671   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001  -3.080   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.668  -3.080   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      13.337   3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334   1.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.668   1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000   0.770   0.000  0.00  0.00           C+0
CONECT    1   19                                                            
CONECT    2    4    9                                                       
CONECT    3    5    9                                                       
CONECT    4    2   10                                                       
CONECT    5    3   10                                                       
CONECT    6   11   12                                                       
CONECT    7   11   15                                                       
CONECT    8   13   14                                                       
CONECT    9    2    3   14                                                  
CONECT   10    4    5   19                                                  
CONECT   11    6    7   20                                                  
CONECT   12    6   16   17                                                  
CONECT   13    8   16   18                                                  
CONECT   14    8    9   21                                                  
CONECT   15    7   16   21                                                  
CONECT   16   12   13   15                                                  
CONECT   17   12                                                            
CONECT   18   13                                                            
CONECT   19    1   10                                                       
CONECT   20   11   22                                                       
CONECT   21   14   15                                                       
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0132454
HETATM    1  C1  UNL     1       6.624   2.260  -0.288  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.921   1.052  -0.590  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.541   0.990  -0.366  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.836   2.054   0.137  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.462   1.958   0.348  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.792   0.801   0.057  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.335   0.632   0.257  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.475   1.622   0.752  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.840   1.446   0.933  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.584   2.352   1.387  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.367   0.225   0.594  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.733  -0.046   0.742  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.574   0.944   1.243  1.00  0.00           O  
HETATM   14  C11 UNL     1      -4.227  -1.277   0.394  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.395  -2.244  -0.097  1.00  0.00           C  
HETATM   16  O4  UNL     1      -3.861  -3.487  -0.455  1.00  0.00           O  
HETATM   17  C13 UNL     1      -5.189  -3.906  -0.366  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.054  -1.961  -0.236  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.510  -0.737   0.101  1.00  0.00           C  
HETATM   20  O5  UNL     1      -0.226  -0.513  -0.049  1.00  0.00           O  
HETATM   21  C16 UNL     1       2.534  -0.261  -0.451  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.882  -0.175  -0.662  1.00  0.00           C  
HETATM   23  H1  UNL     1       6.029   3.089  -0.750  1.00  0.00           H  
HETATM   24  H2  UNL     1       6.615   2.374   0.805  1.00  0.00           H  
HETATM   25  H3  UNL     1       7.621   2.272  -0.744  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.333   2.981   0.377  1.00  0.00           H  
HETATM   27  H5  UNL     1       1.913   2.818   0.750  1.00  0.00           H  
HETATM   28  H6  UNL     1      -0.055   2.589   1.020  1.00  0.00           H  
HETATM   29  H7  UNL     1      -5.544   0.755   1.349  1.00  0.00           H  
HETATM   30  H8  UNL     1      -5.275  -1.519   0.495  1.00  0.00           H  
HETATM   31  H9  UNL     1      -5.838  -3.472  -1.140  1.00  0.00           H  
HETATM   32  H10 UNL     1      -5.216  -5.010  -0.451  1.00  0.00           H  
HETATM   33  H11 UNL     1      -5.595  -3.669   0.659  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.374  -2.730  -0.630  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.034  -1.183  -0.689  1.00  0.00           H  
HETATM   36  H14 UNL     1       4.458  -1.023  -1.065  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   26
CONECT    5    6    6   27
CONECT    6    7   21
CONECT    7    8    8   20
CONECT    8    9   28
CONECT    9   10   10   11
CONECT   11   12   12   19
CONECT   12   13   14
CONECT   13   29
CONECT   14   15   15   30
CONECT   15   16   18
CONECT   16   17
CONECT   17   31   32   33
CONECT   18   19   19   34
CONECT   19   20
CONECT   21   22   22   35
CONECT   22   36
END

HMDB0132454
     RDKit          3D
Apigenin 7,4'-dimethyl ether
 36 38  0  0  0  0  0  0  0  0999 V2000
    6.6239    2.2596   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9213    1.0517   -0.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    0.9903   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364    2.0536    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    1.9583    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918    0.8010    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3354    0.6323    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751    1.6221    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400    1.4459    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836    2.3524    1.3871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671    0.2248    0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329   -0.0463    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5745    0.9442    1.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266   -1.2774    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947   -2.2436   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8607   -3.4872   -0.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1887   -3.9057   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539   -1.9612   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096   -0.7371    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -0.5128   -0.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336   -0.2607   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824   -0.1753   -0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    3.0894   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6155    2.3741    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6207    2.2720   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335    2.9812    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130    2.8180    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551    2.5888    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5441    0.7548    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2747   -1.5193    0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8384   -3.4717   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162   -5.0103   -0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5950   -3.6689    0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742   -2.7303   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336   -1.1831   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575   -1.0234   -1.0646 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
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
  6 21  1  0
 21 22  2  0
 22  3  1  0
 20  7  1  0
 19 11  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
  8 28  1  0
 13 29  1  0
 14 30  1  0
 17 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 21 35  1  0
 22 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4',7-Dimethylapigenin	ChEBI
4,7-Dimethoxy-5-hydroxyflavone	ChEBI
Apigenin dimethylether	ChEBI
Genkwanin 4'-methyl ether	ChEBI
5-Hydroxy-4',7-dimethoxyflavone	MeSH
5-Hydroxy-7,4'-dimethoxyflavone	MeSH
4',7-Di-O-methylapigenin	HMDB
4'-Methoxytectochrysin	HMDB
4’,7-Di-O-methylapigenin	HMDB
4’,7-Dimethylapigenin	HMDB
4’-Methoxytectochrysin	HMDB
5-Hydroxy-4’,7-dimethoxyflavone	HMDB
5-Hydroxy-7,4’-dimethoxyflavone	HMDB
5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one	HMDB
5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one	HMDB
7,4'-Di-O-methylapigenin	HMDB
7,4'-Dimethylapigenin	HMDB
7,4’-Di-O-methylapigenin	HMDB
7,4’-Dimethylapigenin	HMDB
7-Methylacacetin	HMDB
7-O-Methylacacetin	HMDB
Acacetin 7-methyl ether	HMDB
Apigenin 4',7-dimethyl ether	HMDB
Apigenin 4’,7-dimethyl ether	HMDB
Apigenin 7,4'-dimethyl ether	HMDB
Apigenin 7,4’-dimethyl ether	HMDB
Apigenin dimethyl ether	HMDB
Apigenin-7,4'-dimethyl ether	HMDB
Apigenin-7,4-dimethyl ether	HMDB
Apigenin-7,4’-dimethyl ether	HMDB
Genkwanin 4’-methyl ether	HMDB

Chemical Formula

C₁₇H₁₄O₅

Average Molecular Weight

298.2901

Monoisotopic Molecular Weight

298.084123558

IUPAC Name

5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

Traditional Name

apigenin 7,4'-dimethyl ether

CAS Registry Number

5128-44-9

SMILES

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

InChI Identifier

InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3

InChI Key

LZERJKGWTQYMBB-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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monohydroxyflavone (CHEBI:2769 )
dimethoxyflavone (CHEBI:2769 )
flavones (C10019 )
Flavones and Flavonols (LMPK12111029 )

Ontology

Not Available

Endogenous (HMDB: HMDB0132454)

Plant

Plant (HMDB: HMDB0132454)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Vegetable

Cabbage

Onion-family vegetable

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)

Other fruit

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

Drupe

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

Nut

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

Cereal and cereal product

Cereal

Cereal product

Pasta (FooDB: FOOD00273)
Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

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

Bean

Green lentil (FooDB: FOOD00970)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

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	3.56	ALOGPS
logP	3	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	7.37	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	81.88 m³·mol⁻¹	ChemAxon
Polarizability	30.98 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]+	170.694	30932474
DeepCCS	[M-H]-	168.337	30932474
DeepCCS	[M-2H]-	201.348	30932474
DeepCCS	[M+Na]+	176.788	30932474
AllCCS	[M+H]+	169.2	32859911
AllCCS	[M+H-H2O]+	165.4	32859911
AllCCS	[M+NH4]+	172.6	32859911
AllCCS	[M+Na]+	173.6	32859911
AllCCS	[M-H]-	171.4	32859911
AllCCS	[M+Na-2H]-	170.8	32859911
AllCCS	[M+HCOO]-	170.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Apigenin 7,4'-dimethyl ether	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC)C=C2O1	4340.7	Standard polar	33892256
Apigenin 7,4'-dimethyl ether	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC)C=C2O1	2922.1	Standard non polar	33892256
Apigenin 7,4'-dimethyl ether	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC)C=C2O1	2973.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Apigenin 7,4'-dimethyl ether,1TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC)C=C3O2)C=C1	3169.7	Semi standard non polar	33892256
Apigenin 7,4'-dimethyl ether,1TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC)C=C3O2)C=C1	3382.2	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 - Apigenin 7,4'-dimethyl ether GC-MS (Non-derivatized) - 70eV, Positive	splash10-00si-0790000000-bd5b3843125e40a143da	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apigenin 7,4'-dimethyl ether GC-MS (1 TMS) - 70eV, Positive	splash10-0ab9-2459000000-ab74840dd7d8ee043c52	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apigenin 7,4'-dimethyl ether 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apigenin 7,4'-dimethyl ether ESI-QFT 20V, positive-QTOF	splash10-03di-3690000000-4764ac85618acb2e6dcb	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apigenin 7,4'-dimethyl ether ESI-QFT 26V, positive-QTOF	splash10-03di-5980000000-d67004b65dafdfd1b6ec	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apigenin 7,4'-dimethyl ether ESI-QFT 38V, positive-QTOF	splash10-03di-8930000000-69b05c792645da205284	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apigenin 7,4'-dimethyl ether Linear Ion Trap 35V, positive-QTOF	splash10-014i-0090000000-31905100020e204cfbd7	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apigenin 7,4'-dimethyl ether LC-ESI-QTOF 10V, positive-QTOF	splash10-0002-0190000000-51c3a2cd27243fcd52e9	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apigenin 7,4'-dimethyl ether LC-ESI-QTOF 20V, positive-QTOF	splash10-0002-0190000000-59de73307165880c28c3	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apigenin 7,4'-dimethyl ether LC-ESI-QTOF 40V, positive-QTOF	splash10-0a4i-0390000000-aba8401985ee8be94eb0	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apigenin 7,4'-dimethyl ether ESI-QFT 20V, negative-QTOF	splash10-0a4i-9650000000-a17b4f1dd802988b8453	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apigenin 7,4'-dimethyl ether ESI-QFT 26V, negative-QTOF	splash10-0a4i-9520000000-945a58d71564f417fde9	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apigenin 7,4'-dimethyl ether ESI-QFT 38V, negative-QTOF	splash10-0a4i-9400000000-92426cec6e8038bc23f4	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apigenin 7,4'-dimethyl ether Linear Ion Trap 35V, negative-QTOF	splash10-001i-0090000000-5321255bfdca6b009dbb	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apigenin 7,4'-dimethyl ether 40V, Positive-QTOF	splash10-0a4i-0390000000-aba8401985ee8be94eb0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apigenin 7,4'-dimethyl ether 20V, Positive-QTOF	splash10-0002-0190000000-59de73307165880c28c3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apigenin 7,4'-dimethyl ether 10V, Positive-QTOF	splash10-0002-0190000000-51c3a2cd27243fcd52e9	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7,4'-dimethyl ether 10V, Positive-QTOF	splash10-0002-0090000000-df9e2dedfcc65ff615c9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7,4'-dimethyl ether 20V, Positive-QTOF	splash10-0002-0090000000-17cde1130baadb70ca32	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7,4'-dimethyl ether 40V, Positive-QTOF	splash10-014l-1590000000-36d9b40330d2572d1cf2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7,4'-dimethyl ether 10V, Negative-QTOF	splash10-0002-0090000000-8434d9ea510be9e6d485	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7,4'-dimethyl ether 20V, Negative-QTOF	splash10-0002-0090000000-b3b12cac0c9a30d4ea2d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7,4'-dimethyl ether 40V, Negative-QTOF	splash10-014i-2490000000-cca0a57a4535862d07b3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7,4'-dimethyl ether 10V, Positive-QTOF	splash10-0002-0090000000-9b410a4cce68ead03b3b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7,4'-dimethyl ether 20V, Positive-QTOF	splash10-0002-0090000000-68753556a141556a2a95	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7,4'-dimethyl ether 40V, Positive-QTOF	splash10-0a59-0190000000-9d70b6793d7f8baa743a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7,4'-dimethyl ether 10V, Negative-QTOF	splash10-0002-0090000000-bfe4eca51ec0a2a32edf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apigenin 7,4'-dimethyl ether 20V, Negative-QTOF	splash10-0f7k-0090000000-f39510fa2043ee1bb0fc	2021-09-22	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281601

PDB ID

Not Available

ChEBI ID

2769

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

Djoumbou-Feunang Y, Fiamoncini J, Gil-de-la-Fuente A, Greiner R, Manach C, Wishart DS: BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification. J Cheminform. 2019 Jan 5;11(1):2. doi: 10.1186/s13321-018-0324-5. [PubMed:30612223 ]

Showing metabocard for Apigenin 7,4'-dimethyl ether (HMDB0132454)

MOL for HMDB0132454 (Apigenin 7,4'-dimethyl ether)

3D MOL for HMDB0132454 (Apigenin 7,4'-dimethyl ether)

3D SDF for HMDB0132454 (Apigenin 7,4'-dimethyl ether)

3D-SDF for HMDB0132454 (Apigenin 7,4'-dimethyl ether)

PDB for HMDB0132454 (Apigenin 7,4'-dimethyl ether)

3D PDB for HMDB0132454 (Apigenin 7,4'-dimethyl ether)

SMILES for HMDB0132454 (Apigenin 7,4'-dimethyl ether)

INCHI for HMDB0132454 (Apigenin 7,4'-dimethyl ether)

Structure for HMDB0132454 (Apigenin 7,4'-dimethyl ether)

3D Structure for HMDB0132454 (Apigenin 7,4'-dimethyl ether)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra