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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:32:55 UTC

Update Date

2022-03-07 02:54:55 UTC

HMDB ID

HMDB0036411

Secondary Accession Numbers

HMDB36411

Metabolite Identification

Common Name

5-Hydroxy-4',7-dimethoxy-6-methylflavone

Description

5-Hydroxy-4',7-dimethoxy-6-methylflavone 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, 5-hydroxy-4',7-dimethoxy-6-methylflavone is considered to be a flavonoid. 5-Hydroxy-4',7-dimethoxy-6-methylflavone has been detected, but not quantified in, several different foods, such as herbs and spices, teas (Camellia sinensis), red tea, herbal tea, and black tea. This could make 5-hydroxy-4',7-dimethoxy-6-methylflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Hydroxy-4',7-dimethoxy-6-methylflavone.

Structure

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

HMDB0036411
     RDKit          3D
5-Hydroxy-4',7-dimethoxy-6-methylflavone
 39 41  0  0  0  0  0  0  0  0999 V2000
    6.7384    1.2722   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2602   -0.0254   -0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8967   -0.2121   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483   -1.4970   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -1.7005   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887   -0.6921   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -0.9120    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456   -2.1599    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295   -2.3927    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480   -3.5406    0.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9642   -1.3015    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3337   -1.3983    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -2.5939    0.8404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930   -0.2333    0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5646   -0.3590    0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766    1.0053    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3857    2.1498    0.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733    3.3910   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    1.0931    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177   -0.0562    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058    0.0851    0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6483    0.5987   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887    0.8315   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4054    1.6396   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443    1.2361   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    1.9284   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1723   -2.3251   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892   -2.7093    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694   -3.0359    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732   -3.4685    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7908   -0.2987    1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0810    0.4601    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9525   -1.3241    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5580    4.1664   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942    3.7675    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606    3.3439   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225    2.0478   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177    1.3836   -0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    1.8361   -0.6550 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  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
  6 22  1  0
 22 23  2  0
 23  3  1  0
 21  7  1  0
 20 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
  8 29  1  0
 13 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 18 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 22 38  1  0
 23 39  1  0
M  END


  Mrv0541 05061309072D          

 23 25  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  1  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  8  2  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 10  2  0  0  0  0
 18 17  1  0  0  0  0
 19 13  2  0  0  0  0
 20 18  1  0  0  0  0
 21  2  1  0  0  0  0
 21 12  1  0  0  0  0
 22  3  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036411

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC)C(C)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O5/c1-10-14(22-3)9-16-17(18(10)20)13(19)8-15(23-16)11-4-6-12(21-2)7-5-11/h4-9,20H,1-3H3

> <INCHI_KEY>
QPWOSZAYIILLKU-UHFFFAOYSA-N

> <FORMULA>
C18H16O5

> <MOLECULAR_WEIGHT>
312.3166

> <EXACT_MASS>
312.099773622

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.11967434726353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methyl-4H-chromen-4-one

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.5118986349999997

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.383130154063778

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.955060713492566

> <JCHEM_PKA_STRONGEST_BASIC>
-4.482772279975525

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
86.91969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-desmethyleucalyptin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036411
     RDKit          3D
5-Hydroxy-4',7-dimethoxy-6-methylflavone
 39 41  0  0  0  0  0  0  0  0999 V2000
    6.7384    1.2722   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2602   -0.0254   -0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8967   -0.2121   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483   -1.4970   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -1.7005   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887   -0.6921   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -0.9120    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456   -2.1599    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295   -2.3927    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480   -3.5406    0.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9642   -1.3015    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3337   -1.3983    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -2.5939    0.8404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930   -0.2333    0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5646   -0.3590    0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766    1.0053    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3857    2.1498    0.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733    3.3910   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    1.0931    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177   -0.0562    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058    0.0851    0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6483    0.5987   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887    0.8315   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4054    1.6396   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443    1.2361   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    1.9284   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1723   -2.3251   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892   -2.7093    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694   -3.0359    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732   -3.4685    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7908   -0.2987    1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0810    0.4601    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9525   -1.3241    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5580    4.1664   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942    3.7675    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606    3.3439   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225    2.0478   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177    1.3836   -0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    1.8361   -0.6550 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  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
  6 22  1  0
 22 23  2  0
 23  3  1  0
 21  7  1  0
 20 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
  8 29  1  0
 13 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 18 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 22 38  1  0
 23 39  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4    6   11                                                       
CONECT    5    7   11                                                       
CONECT    6    4   12                                                       
CONECT    7    5   12                                                       
CONECT    8   13   15                                                       
CONECT    9   14   16                                                       
CONECT   10    1   14   18                                                  
CONECT   11    4    5   15                                                  
CONECT   12    6    7   21                                                  
CONECT   13    8   17   19                                                  
CONECT   14    9   10   22                                                  
CONECT   15    8   11   23                                                  
CONECT   16    9   17   23                                                  
CONECT   17   13   16   18                                                  
CONECT   18   10   17   20                                                  
CONECT   19   13                                                            
CONECT   20   18                                                            
CONECT   21    2   12                                                       
CONECT   22    3   14                                                       
CONECT   23   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0036411
HETATM    1  C1  UNL     1       6.738   1.272  -0.820  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.260  -0.025  -0.585  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.897  -0.212  -0.417  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.448  -1.497  -0.186  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.102  -1.701  -0.018  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.189  -0.692  -0.067  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.742  -0.912   0.115  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.246  -2.160   0.344  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.130  -2.393   0.520  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.548  -3.541   0.728  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.964  -1.301   0.451  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.334  -1.398   0.607  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.936  -2.594   0.840  1.00  0.00           O  
HETATM   14  C11 UNL     1      -4.093  -0.233   0.520  1.00  0.00           C  
HETATM   15  C12 UNL     1      -5.565  -0.359   0.690  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.577   1.005   0.289  1.00  0.00           C  
HETATM   17  O4  UNL     1      -4.386   2.150   0.209  1.00  0.00           O  
HETATM   18  C14 UNL     1      -3.773   3.391  -0.031  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.217   1.093   0.135  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.418  -0.056   0.217  1.00  0.00           C  
HETATM   21  O5  UNL     1      -0.106   0.085   0.060  1.00  0.00           O  
HETATM   22  C17 UNL     1       2.648   0.599  -0.299  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.989   0.831  -0.471  1.00  0.00           C  
HETATM   24  H1  UNL     1       6.405   1.640  -1.810  1.00  0.00           H  
HETATM   25  H2  UNL     1       7.844   1.236  -0.732  1.00  0.00           H  
HETATM   26  H3  UNL     1       6.347   1.928  -0.036  1.00  0.00           H  
HETATM   27  H4  UNL     1       5.172  -2.325  -0.143  1.00  0.00           H  
HETATM   28  H5  UNL     1       2.789  -2.709   0.159  1.00  0.00           H  
HETATM   29  H6  UNL     1       0.869  -3.036   0.405  1.00  0.00           H  
HETATM   30  H7  UNL     1      -3.573  -3.469   0.928  1.00  0.00           H  
HETATM   31  H8  UNL     1      -5.791  -0.299   1.775  1.00  0.00           H  
HETATM   32  H9  UNL     1      -6.081   0.460   0.157  1.00  0.00           H  
HETATM   33  H10 UNL     1      -5.953  -1.324   0.335  1.00  0.00           H  
HETATM   34  H11 UNL     1      -4.558   4.166  -0.209  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.194   3.767   0.851  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.061   3.344  -0.884  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.723   2.048  -0.052  1.00  0.00           H  
HETATM   38  H15 UNL     1       1.918   1.384  -0.335  1.00  0.00           H  
HETATM   39  H16 UNL     1       4.374   1.836  -0.655  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4   23
CONECT    4    5   27
CONECT    5    6    6   28
CONECT    6    7   22
CONECT    7    8    8   21
CONECT    8    9   29
CONECT    9   10   10   11
CONECT   11   12   12   20
CONECT   12   13   14
CONECT   13   30
CONECT   14   15   16   16
CONECT   15   31   32   33
CONECT   16   17   19
CONECT   17   18
CONECT   18   34   35   36
CONECT   19   20   20   37
CONECT   20   21
CONECT   22   23   23   38
CONECT   23   39
END

HMDB0036411
     RDKit          3D
5-Hydroxy-4',7-dimethoxy-6-methylflavone
 39 41  0  0  0  0  0  0  0  0999 V2000
    6.7384    1.2722   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2602   -0.0254   -0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8967   -0.2121   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483   -1.4970   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -1.7005   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887   -0.6921   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -0.9120    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456   -2.1599    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295   -2.3927    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480   -3.5406    0.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9642   -1.3015    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3337   -1.3983    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -2.5939    0.8404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930   -0.2333    0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5646   -0.3590    0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766    1.0053    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3857    2.1498    0.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733    3.3910   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    1.0931    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177   -0.0562    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058    0.0851    0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6483    0.5987   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887    0.8315   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4054    1.6396   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443    1.2361   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    1.9284   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1723   -2.3251   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892   -2.7093    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694   -3.0359    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732   -3.4685    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7908   -0.2987    1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0810    0.4601    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9525   -1.3241    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5580    4.1664   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942    3.7675    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606    3.3439   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225    2.0478   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177    1.3836   -0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    1.8361   -0.6550 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  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
  6 22  1  0
 22 23  2  0
 23  3  1  0
 21  7  1  0
 20 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
  8 29  1  0
 13 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 18 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 22 38  1  0
 23 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxybenzoic acid	HMDB
2-Hydroxybenzoic acid monosodium salt	HMDB
2-Hydroxybenzoic acid sodium salt	HMDB
2-Hydroxybenzoic acid, monosodium salt	HMDB
5-Hydroxy-7,4'-dimethoxy-6-methylflavone	HMDB
5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methyl-4H-1-benzopyran-4-one	HMDB
8-Demethyleucalyptin	HMDB
8-Desmethyleucalyptin	HMDB
Benzoic acid, 2-hydroxy-, sodium salt (1:1)	HMDB
Enterosalicyl	HMDB
Idocyl novum	HMDB
Monosodium 2-hydroxybenzoate	HMDB
Nasal	HMDB
Natium salicylicum	HMDB
Natrium salicylat	HMDB
O-Hydroxybenzoic acid monosodium salt	HMDB
Pabalate	HMDB
Salicylic acid na+	HMDB
Salicylic acid sodium salt	HMDB
Salicylic acid, na	HMDB
Salsonin	HMDB
Sodium salicylate (JP15/usp)	HMDB
Sodium salicylate	HMDB

Chemical Formula

C₁₈H₁₆O₅

Average Molecular Weight

312.3166

Monoisotopic Molecular Weight

312.099773622

IUPAC Name

5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methyl-4H-chromen-4-one

Traditional Name

8-desmethyleucalyptin

CAS Registry Number

5689-38-3

SMILES

COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC)C(C)=C2O

InChI Identifier

InChI=1S/C18H16O5/c1-10-14(22-3)9-16-17(18(10)20)13(19)8-15(23-16)11-4-6-12(21-2)7-5-11/h4-9,20H,1-3H3

InChI Key

QPWOSZAYIILLKU-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
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Ether
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111027 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036411)

Cellular substructure

Membrane (HMDB: HMDB0036411)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036411)

Source

Exogenous

Food

Food (HMDB: HMDB0036411)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Beverage

Beverages (FooDB: FOOD00870)

Endogenous

Plant

Plant (HMDB: HMDB0036411)

Not Available

Nutrient (HMDB: HMDB0036411)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	187 - 188 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.02 g/L	ALOGPS
logP	3.68	ALOGPS
logP	3.51	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.96	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	86.92 m³·mol⁻¹	ChemAxon
Polarizability	33.12 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	174.659	31661259
DarkChem	[M-H]-	176.943	31661259
DeepCCS	[M+H]+	174.209	30932474
DeepCCS	[M-H]-	171.851	30932474
DeepCCS	[M-2H]-	205.46	30932474
DeepCCS	[M+Na]+	180.687	30932474
AllCCS	[M+H]+	172.7	32859911
AllCCS	[M+H-H2O]+	169.1	32859911
AllCCS	[M+NH4]+	176.0	32859911
AllCCS	[M+Na]+	177.0	32859911
AllCCS	[M-H]-	175.5	32859911
AllCCS	[M+Na-2H]-	174.8	32859911
AllCCS	[M+HCOO]-	174.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxy-4',7-dimethoxy-6-methylflavone	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC)C(C)=C2O	4314.7	Standard polar	33892256
5-Hydroxy-4',7-dimethoxy-6-methylflavone	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC)C(C)=C2O	2980.2	Standard non polar	33892256
5-Hydroxy-4',7-dimethoxy-6-methylflavone	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC)C(C)=C2O	3108.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxy-4',7-dimethoxy-6-methylflavone,1TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(C)=C(OC)C=C3O2)C=C1	3232.4	Semi standard non polar	33892256
5-Hydroxy-4',7-dimethoxy-6-methylflavone,1TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(OC)C=C3O2)C=C1	3443.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-4',7-dimethoxy-6-methylflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-01qa-0590000000-5dce3c187eb3eee9fcc0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-4',7-dimethoxy-6-methylflavone GC-MS (1 TMS) - 70eV, Positive	splash10-00xr-2229000000-1fa75f307b4a63b2ec10	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-4',7-dimethoxy-6-methylflavone 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 - 5-Hydroxy-4',7-dimethoxy-6-methylflavone 10V, Positive-QTOF	splash10-03di-0019000000-2806470235dee40f7d5b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-4',7-dimethoxy-6-methylflavone 20V, Positive-QTOF	splash10-03di-0069000000-cd0c6366a8df4d494059	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-4',7-dimethoxy-6-methylflavone 40V, Positive-QTOF	splash10-056r-1590000000-1a8561761b83b3ff319a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-4',7-dimethoxy-6-methylflavone 10V, Negative-QTOF	splash10-03di-0009000000-0ba51c50f1a5d3973d08	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-4',7-dimethoxy-6-methylflavone 20V, Negative-QTOF	splash10-03di-0179000000-96de1051aca5c23ec5b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-4',7-dimethoxy-6-methylflavone 40V, Negative-QTOF	splash10-014r-1490000000-16fa22c12cd5a4ff7a3e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-4',7-dimethoxy-6-methylflavone 10V, Negative-QTOF	splash10-03di-0009000000-70f2c2cfe29137281455	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-4',7-dimethoxy-6-methylflavone 20V, Negative-QTOF	splash10-03xs-0097000000-951d276ce9092ed6732e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-4',7-dimethoxy-6-methylflavone 10V, Positive-QTOF	splash10-03di-0009000000-0c9c5e8761c67e87c624	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-4',7-dimethoxy-6-methylflavone 20V, Positive-QTOF	splash10-03di-0019000000-d5759b18375da517980a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-4',7-dimethoxy-6-methylflavone 40V, Positive-QTOF	splash10-0g4j-0190000000-5d008847ec007268d4ec	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015291

KNApSAcK ID

C00003990

Chemspider ID

24843986

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15715157

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 5-Hydroxy-4',7-dimethoxy-6-methylflavone (HMDB0036411)

MOL for HMDB0036411 (5-Hydroxy-4',7-dimethoxy-6-methylflavone)

3D MOL for HMDB0036411 (5-Hydroxy-4',7-dimethoxy-6-methylflavone)

3D SDF for HMDB0036411 (5-Hydroxy-4',7-dimethoxy-6-methylflavone)

3D-SDF for HMDB0036411 (5-Hydroxy-4',7-dimethoxy-6-methylflavone)

PDB for HMDB0036411 (5-Hydroxy-4',7-dimethoxy-6-methylflavone)

3D PDB for HMDB0036411 (5-Hydroxy-4',7-dimethoxy-6-methylflavone)

SMILES for HMDB0036411 (5-Hydroxy-4',7-dimethoxy-6-methylflavone)

INCHI for HMDB0036411 (5-Hydroxy-4',7-dimethoxy-6-methylflavone)

Structure for HMDB0036411 (5-Hydroxy-4',7-dimethoxy-6-methylflavone)

3D Structure for HMDB0036411 (5-Hydroxy-4',7-dimethoxy-6-methylflavone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra