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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:06:42 UTC

Update Date

2021-09-26 22:54:55 UTC

HMDB ID

HMDB0246073

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,5,6,7-Tetramethoxyflavone

Description

3,5,6,7-Tetramethoxyflavone 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, 3,5,6,7-tetramethoxyflavone is considered to be a flavonoid. Based on a literature review very few articles have been published on 3,5,6,7-Tetramethoxyflavone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,5,6,7-tetramethoxyflavone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,5,6,7-Tetramethoxyflavone 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

HMDB0246073
     RDKit          3D
3,5,6,7-Tetramethoxyflavone
 43 45  0  0  0  0  0  0  0  0999 V2000
   -3.3439    3.6574   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    2.2998   -0.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093    1.2926   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    1.6245   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515    0.5844   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    0.8818   -0.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042    0.0199   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    0.5496   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    1.9118   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5507    2.5301   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6865    1.8029   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5629    0.4609    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922   -0.1286    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464   -1.2835    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821   -2.2963    0.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -2.8674   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1088   -1.7045   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904   -2.9216    0.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622   -0.7328   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148   -1.0492   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944   -2.3705   -0.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544   -3.0514    1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361   -0.0289   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4834   -0.3394   -0.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2676   -0.4270    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967    4.1312    0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1557    4.2425   -1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417    3.8294   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004    2.6395   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    2.5425   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650    3.5805   -0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6722    2.2595   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4209   -0.1502    0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699   -1.1685    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831   -2.1204   -1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996   -3.1580   -1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592   -3.7755   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885   -4.1157    1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   -2.5410    2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9353   -3.1163    1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6465   -1.4708    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1323    0.2472    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6541   -0.2703    1.8388 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
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M  END


  Mrv1533004171500152D          

 25 27  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   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
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    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
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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 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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0246073

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C(OC)=C2C(=O)C(OC)=C(OC2=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O6/c1-21-13-10-12-14(18(23-3)17(13)22-2)15(20)19(24-4)16(25-12)11-8-6-5-7-9-11/h5-10H,1-4H3

> <INCHI_KEY>
YOZUDFLREPPXIO-UHFFFAOYSA-N

> <FORMULA>
C19H18O6

> <MOLECULAR_WEIGHT>
342.347

> <EXACT_MASS>
342.1103383

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.64141237066498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,6,7-tetramethoxy-2-phenyl-4H-chromen-4-one

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.360374343

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.329384493165187

> <JCHEM_POLAR_SURFACE_AREA>
63.220000000000006

> <JCHEM_REFRACTIVITY>
93.07940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,6,7-tetramethoxy-2-phenylchromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246073
     RDKit          3D
3,5,6,7-Tetramethoxyflavone
 43 45  0  0  0  0  0  0  0  0999 V2000
   -3.3439    3.6574   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    2.2998   -0.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093    1.2926   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    1.6245   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515    0.5844   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    0.8818   -0.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042    0.0199   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    0.5496   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    1.9118   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5507    2.5301   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6865    1.8029   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5629    0.4609    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922   -0.1286    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464   -1.2835    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821   -2.2963    0.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -2.8674   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1088   -1.7045   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904   -2.9216    0.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622   -0.7328   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148   -1.0492   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944   -2.3705   -0.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544   -3.0514    1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361   -0.0289   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4834   -0.3394   -0.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2676   -0.4270    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967    4.1312    0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1557    4.2425   -1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417    3.8294   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004    2.6395   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    2.5425   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650    3.5805   -0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4885   -4.1157    1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   -2.5410    2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9353   -3.1163    1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6465   -1.4708    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1323    0.2472    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6541   -0.2703    1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  2  0
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 10 11  2  0
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  7 14  2  0
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 17 18  2  0
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 23  3  1  0
 19  5  2  0
 13  8  1  0
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 16 36  1  0
 16 37  1  0
 22 38  1  0
 22 39  1  0
 22 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5   20                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14    6   18                                                  
CONECT   18   17    3   19                                                  
CONECT   19   18                                                            
CONECT   20    4   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0246073
HETATM    1  C1  UNL     1      -3.344   3.657  -0.499  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.649   2.300  -0.413  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.709   1.293  -0.309  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.382   1.624  -0.286  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.452   0.584  -0.180  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.798   0.882  -0.157  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.804   0.020  -0.062  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.153   0.550  -0.049  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.329   1.912  -0.329  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.551   2.530  -0.319  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.686   1.803  -0.021  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.563   0.461   0.261  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.292  -0.129   0.239  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.446  -1.284   0.015  1.00  0.00           C  
HETATM   15  O3  UNL     1       2.382  -2.296   0.108  1.00  0.00           O  
HETATM   16  C13 UNL     1       2.788  -2.867  -1.137  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.109  -1.704  -0.001  1.00  0.00           C  
HETATM   18  O4  UNL     1      -0.190  -2.922   0.073  1.00  0.00           O  
HETATM   19  C15 UNL     1      -0.862  -0.733  -0.102  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.215  -1.049  -0.127  1.00  0.00           C  
HETATM   21  O5  UNL     1      -2.594  -2.371  -0.047  1.00  0.00           O  
HETATM   22  C17 UNL     1      -2.854  -3.051   1.163  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.136  -0.029  -0.231  1.00  0.00           C  
HETATM   24  O6  UNL     1      -4.483  -0.339  -0.257  1.00  0.00           O  
HETATM   25  C19 UNL     1      -5.268  -0.427   0.915  1.00  0.00           C  
HETATM   26  H1  UNL     1      -3.097   4.131   0.474  1.00  0.00           H  
HETATM   27  H2  UNL     1      -4.156   4.243  -1.020  1.00  0.00           H  
HETATM   28  H3  UNL     1      -2.442   3.829  -1.155  1.00  0.00           H  
HETATM   29  H4  UNL     1      -1.000   2.639  -0.344  1.00  0.00           H  
HETATM   30  H5  UNL     1       2.468   2.543  -0.572  1.00  0.00           H  
HETATM   31  H6  UNL     1       4.665   3.581  -0.538  1.00  0.00           H  
HETATM   32  H7  UNL     1       6.672   2.259  -0.004  1.00  0.00           H  
HETATM   33  H8  UNL     1       6.421  -0.150   0.499  1.00  0.00           H  
HETATM   34  H9  UNL     1       4.270  -1.169   0.489  1.00  0.00           H  
HETATM   35  H10 UNL     1       3.383  -2.120  -1.668  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.900  -3.158  -1.745  1.00  0.00           H  
HETATM   37  H12 UNL     1       3.359  -3.776  -0.882  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.489  -4.116   1.101  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.350  -2.541   2.003  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.935  -3.116   1.379  1.00  0.00           H  
HETATM   41  H16 UNL     1      -5.646  -1.471   0.984  1.00  0.00           H  
HETATM   42  H17 UNL     1      -6.132   0.247   0.916  1.00  0.00           H  
HETATM   43  H18 UNL     1      -4.654  -0.270   1.839  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   23
CONECT    4    5   29
CONECT    5    6   19   19
CONECT    6    7
CONECT    7    8   14   14
CONECT    8    9    9   13
CONECT    9   10   30
CONECT   10   11   11   31
CONECT   11   12   32
CONECT   12   13   13   33
CONECT   13   34
CONECT   14   15   17
CONECT   15   16
CONECT   16   35   36   37
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   38   39   40
CONECT   23   24
CONECT   24   25
CONECT   25   41   42   43
END

HMDB0246073
     RDKit          3D
3,5,6,7-Tetramethoxyflavone
 43 45  0  0  0  0  0  0  0  0999 V2000
   -3.3439    3.6574   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    2.2998   -0.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093    1.2926   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    1.6245   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515    0.5844   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    0.8818   -0.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042    0.0199   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    0.5496   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    1.9118   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5507    2.5301   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6865    1.8029   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5629    0.4609    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922   -0.1286    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464   -1.2835    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821   -2.2963    0.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -2.8674   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1088   -1.7045   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904   -2.9216    0.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622   -0.7328   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148   -1.0492   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944   -2.3705   -0.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544   -3.0514    1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361   -0.0289   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4834   -0.3394   -0.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2676   -0.4270    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967    4.1312    0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1557    4.2425   -1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417    3.8294   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004    2.6395   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    2.5425   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650    3.5805   -0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6722    2.2595   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4209   -0.1502    0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699   -1.1685    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831   -2.1204   -1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996   -3.1580   -1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592   -3.7755   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885   -4.1157    1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   -2.5410    2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9353   -3.1163    1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6465   -1.4708    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1323    0.2472    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6541   -0.2703    1.8388 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  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 23  3  1  0
 19  5  2  0
 13  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 22 38  1  0
 22 39  1  0
 22 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₁₈O₆

Average Molecular Weight

342.347

Monoisotopic Molecular Weight

342.1103383

IUPAC Name

3,5,6,7-tetramethoxy-2-phenyl-4H-chromen-4-one

Traditional Name

3,5,6,7-tetramethoxy-2-phenylchromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C(OC)=C2C(=O)C(OC)=C(OC2=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C19H18O6/c1-21-13-10-12-14(18(23-3)17(13)22-2)15(20)19(24-4)16(25-12)11-8-6-5-7-9-11/h5-10H,1-4H3

InChI Key

YOZUDFLREPPXIO-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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12112810 )

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	3.1	ALOGPS
logP	2.36	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	93.08 m³·mol⁻¹	ChemAxon
Polarizability	35.64 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	177.962	30932474
DeepCCS	[M-H]-	175.526	30932474
DeepCCS	[M-2H]-	209.896	30932474
DeepCCS	[M+Na]+	186.059	30932474
AllCCS	[M+H]+	179.6	32859911
AllCCS	[M+H-H2O]+	176.2	32859911
AllCCS	[M+NH4]+	182.7	32859911
AllCCS	[M+Na]+	183.6	32859911
AllCCS	[M-H]-	183.4	32859911
AllCCS	[M+Na-2H]-	183.0	32859911
AllCCS	[M+HCOO]-	182.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	16.0632 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.74 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2810.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	413.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	221.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	220.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	260.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	607.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	754.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	141.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1497.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	564.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1564.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	431.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	478.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	341.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	501.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,5,6,7-Tetramethoxyflavone	COC1=C(OC)C(OC)=C2C(=O)C(OC)=C(OC2=C1)C1=CC=CC=C1	4030.5	Standard polar	33892256
3,5,6,7-Tetramethoxyflavone	COC1=C(OC)C(OC)=C2C(=O)C(OC)=C(OC2=C1)C1=CC=CC=C1	2792.8	Standard non polar	33892256
3,5,6,7-Tetramethoxyflavone	COC1=C(OC)C(OC)=C2C(=O)C(OC)=C(OC2=C1)C1=CC=CC=C1	2858.4	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 - 3,5,6,7-Tetramethoxyflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fr-0559000000-30b297a030da1022a80d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5,6,7-Tetramethoxyflavone 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 - 3,5,6,7-Tetramethoxyflavone 10V, Positive-QTOF	splash10-0006-0009000000-64ce196904b844e80563	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6,7-Tetramethoxyflavone 20V, Positive-QTOF	splash10-0006-0009000000-a6abc3ae8acd0b52c0f2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6,7-Tetramethoxyflavone 40V, Positive-QTOF	splash10-03dl-2193000000-d0d88283cc2f984a7660	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6,7-Tetramethoxyflavone 10V, Negative-QTOF	splash10-0006-0009000000-cfdd2ed1055bf6fea7db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6,7-Tetramethoxyflavone 20V, Negative-QTOF	splash10-0006-0039000000-27a2d456c3197cc26bb2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5,6,7-Tetramethoxyflavone 40V, Negative-QTOF	splash10-0a4m-4951000000-8b4966617152a3504881	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

C00004550

Chemspider ID

414290

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

471721

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 3,5,6,7-Tetramethoxyflavone (HMDB0246073)

MOL for HMDB0246073 (3,5,6,7-Tetramethoxyflavone)

3D MOL for HMDB0246073 (3,5,6,7-Tetramethoxyflavone)

3D SDF for HMDB0246073 (3,5,6,7-Tetramethoxyflavone)

3D-SDF for HMDB0246073 (3,5,6,7-Tetramethoxyflavone)

PDB for HMDB0246073 (3,5,6,7-Tetramethoxyflavone)

3D PDB for HMDB0246073 (3,5,6,7-Tetramethoxyflavone)

SMILES for HMDB0246073 (3,5,6,7-Tetramethoxyflavone)

INCHI for HMDB0246073 (3,5,6,7-Tetramethoxyflavone)

Structure for HMDB0246073 (3,5,6,7-Tetramethoxyflavone)

3D Structure for HMDB0246073 (3,5,6,7-Tetramethoxyflavone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra