Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:46:22 UTC

Update Date

2022-03-07 02:55:46 UTC

HMDB ID

HMDB0038453

Secondary Accession Numbers

HMDB38453

Metabolite Identification

Common Name

5,7-Dimethoxy-6-methylflavanone

Description

5,7-Dimethoxy-6-methylflavanone 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, 5,7-dimethoxy-6-methylflavanone is considered to be a flavonoid. 5,7-Dimethoxy-6-methylflavanone has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make 5,7-dimethoxy-6-methylflavanone a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 5,7-Dimethoxy-6-methylflavanone.

Structure

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

HMDB0038453
     RDKit          3D
5,7-Dimethoxy-6-methylflavanone
 40 42  0  0  0  0  0  0  0  0999 V2000
    3.4704   -2.9590    1.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5783   -1.6197    1.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6293   -0.8210    0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730   -1.2803    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151   -0.4729   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    0.8497   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    1.3404    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685    2.6573   -0.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9447    3.1297   -1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    0.5040    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136    0.9860    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612    1.6938   -0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    2.7754   -1.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857    1.2768   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404   -0.2215   -1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817   -0.5745   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337   -0.8010   -1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4913   -1.1325   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6969   -1.2383    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649   -1.0182    1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049   -0.6845    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8378   -0.9428   -0.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526   -3.1398    2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0028   -3.5895    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590   -3.3550    1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -2.3071    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    4.1549   -1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    3.1754   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332    2.5186   -2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221    2.1013    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943    0.5855    1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0797    0.6633    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424    1.7626   -1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399    1.5594    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725   -0.4441   -2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0773   -0.7192   -2.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3014   -1.3067   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6603   -1.4935    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7993   -1.0946    2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -0.5181    1.5435 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  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 10  3  1  0
 21 16  1  0
 22  5  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
M  END


  Mrv0541 05061310282D          

 22 24  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  1  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 11  2  0  0  0  0
 18 17  1  0  0  0  0
 19 13  2  0  0  0  0
 20  2  1  0  0  0  0
 20 14  1  0  0  0  0
 21  3  1  0  0  0  0
 21 18  1  0  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038453

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O4/c1-11-14(20-2)10-16-17(18(11)21-3)13(19)9-15(22-16)12-7-5-4-6-8-12/h4-8,10,15H,9H2,1-3H3

> <INCHI_KEY>
XYMPWWTYELQXGU-UHFFFAOYSA-N

> <FORMULA>
C18H18O4

> <MOLECULAR_WEIGHT>
298.3331

> <EXACT_MASS>
298.120509064

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.39395218261562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dimethoxy-6-methyl-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.2938828733333327

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.154920854470543

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4171286727404295

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
83.31469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dimethoxy-6-methyl-2-phenyl-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038453
     RDKit          3D
5,7-Dimethoxy-6-methylflavanone
 40 42  0  0  0  0  0  0  0  0999 V2000
    3.4704   -2.9590    1.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5783   -1.6197    1.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6293   -0.8210    0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730   -1.2803    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151   -0.4729   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    0.8497   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    1.3404    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685    2.6573   -0.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9447    3.1297   -1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    0.5040    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136    0.9860    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612    1.6938   -0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    2.7754   -1.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857    1.2768   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404   -0.2215   -1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817   -0.5745   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337   -0.8010   -1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4913   -1.1325   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6969   -1.2383    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649   -1.0182    1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049   -0.6845    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8378   -0.9428   -0.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526   -3.1398    2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0028   -3.5895    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590   -3.3550    1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -2.3071    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    4.1549   -1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    3.1754   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332    2.5186   -2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221    2.1013    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943    0.5855    1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0797    0.6633    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424    1.7626   -1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399    1.5594    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725   -0.4441   -2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0773   -0.7192   -2.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3014   -1.3067   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6603   -1.4935    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7993   -1.0946    2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -0.5181    1.5435 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  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 10  3  1  0
 21 16  1  0
 22  5  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   12                                                       
CONECT    8    6   12                                                       
CONECT    9   13   15                                                       
CONECT   10   14   16                                                       
CONECT   11    1   14   18                                                  
CONECT   12    7    8   15                                                  
CONECT   13    9   17   19                                                  
CONECT   14   10   11   20                                                  
CONECT   15    9   12   22                                                  
CONECT   16   10   17   22                                                  
CONECT   17   13   16   18                                                  
CONECT   18   11   17   21                                                  
CONECT   19   13                                                            
CONECT   20    2   14                                                       
CONECT   21    3   18                                                       
CONECT   22   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0038453
HETATM    1  C1  UNL     1       3.470  -2.959   1.729  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.578  -1.620   1.393  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.629  -0.821   0.830  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.373  -1.280   0.509  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.415  -0.473  -0.059  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.765   0.850  -0.304  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.016   1.340   0.006  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.369   2.657  -0.236  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.945   3.130  -1.417  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.953   0.504   0.575  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.314   0.986   0.927  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.261   1.694  -0.907  1.00  0.00           C  
HETATM   13  O3  UNL     1       0.131   2.775  -1.427  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.686   1.277  -0.894  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.840  -0.222  -1.028  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.182  -0.574  -0.542  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.234  -0.801  -1.402  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.491  -1.133  -0.932  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.697  -1.238   0.420  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.665  -1.018   1.315  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.405  -0.685   0.807  1.00  0.00           C  
HETATM   22  O4  UNL     1      -0.838  -0.943  -0.375  1.00  0.00           O  
HETATM   23  H1  UNL     1       4.053  -3.140   2.674  1.00  0.00           H  
HETATM   24  H2  UNL     1       4.003  -3.590   0.960  1.00  0.00           H  
HETATM   25  H3  UNL     1       2.459  -3.355   1.822  1.00  0.00           H  
HETATM   26  H4  UNL     1       1.112  -2.307   0.703  1.00  0.00           H  
HETATM   27  H5  UNL     1       2.534   4.155  -1.648  1.00  0.00           H  
HETATM   28  H6  UNL     1       4.058   3.175  -1.264  1.00  0.00           H  
HETATM   29  H7  UNL     1       2.733   2.519  -2.308  1.00  0.00           H  
HETATM   30  H8  UNL     1       4.322   2.101   1.053  1.00  0.00           H  
HETATM   31  H9  UNL     1       4.594   0.585   1.945  1.00  0.00           H  
HETATM   32  H10 UNL     1       5.080   0.663   0.186  1.00  0.00           H  
HETATM   33  H11 UNL     1      -2.242   1.763  -1.728  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.140   1.559   0.081  1.00  0.00           H  
HETATM   35  H13 UNL     1      -1.772  -0.444  -2.128  1.00  0.00           H  
HETATM   36  H14 UNL     1      -4.077  -0.719  -2.465  1.00  0.00           H  
HETATM   37  H15 UNL     1      -6.301  -1.307  -1.602  1.00  0.00           H  
HETATM   38  H16 UNL     1      -6.660  -1.493   0.809  1.00  0.00           H  
HETATM   39  H17 UNL     1      -4.799  -1.095   2.377  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.615  -0.518   1.543  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4   10
CONECT    4    5   26
CONECT    5    6    6   22
CONECT    6    7   12
CONECT    7    8   10   10
CONECT    8    9
CONECT    9   27   28   29
CONECT   10   11
CONECT   11   30   31   32
CONECT   12   13   13   14
CONECT   14   15   33   34
CONECT   15   16   22   35
CONECT   16   17   17   21
CONECT   17   18   36
CONECT   18   19   19   37
CONECT   19   20   38
CONECT   20   21   21   39
CONECT   21   40
END

HMDB0038453
     RDKit          3D
5,7-Dimethoxy-6-methylflavanone
 40 42  0  0  0  0  0  0  0  0999 V2000
    3.4704   -2.9590    1.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5783   -1.6197    1.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6293   -0.8210    0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730   -1.2803    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151   -0.4729   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    0.8497   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    1.3404    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685    2.6573   -0.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9447    3.1297   -1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    0.5040    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136    0.9860    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612    1.6938   -0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    2.7754   -1.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857    1.2768   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404   -0.2215   -1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817   -0.5745   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337   -0.8010   -1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4913   -1.1325   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6969   -1.2383    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649   -1.0182    1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049   -0.6845    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8378   -0.9428   -0.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526   -3.1398    2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0028   -3.5895    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590   -3.3550    1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -2.3071    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    4.1549   -1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    3.1754   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332    2.5186   -2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221    2.1013    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943    0.5855    1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0797    0.6633    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424    1.7626   -1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399    1.5594    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725   -0.4441   -2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0773   -0.7192   -2.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3014   -1.3067   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6603   -1.4935    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7993   -1.0946    2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -0.5181    1.5435 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  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 10  3  1  0
 21 16  1  0
 22  5  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₁₈H₁₈O₄

Average Molecular Weight

298.3331

Monoisotopic Molecular Weight

298.120509064

IUPAC Name

5,7-dimethoxy-6-methyl-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

5,7-dimethoxy-6-methyl-2-phenyl-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

128508-16-7

SMILES

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

InChI Identifier

InChI=1S/C18H18O4/c1-11-14(20-2)10-16-17(18(11)21-3)13(19)9-15(22-16)12-7-5-4-6-8-12/h4-8,10,15H,9H2,1-3H3

InChI Key

XYMPWWTYELQXGU-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

5-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
Flavanone
Flavan
Chromone
Chromane
Benzopyran
1-benzopyran
Anisole
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Ketone
Ether
Organoheterocyclic compound
Oxacycle
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavanones (LMPK12140197 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038453)

Cellular substructure

Membrane (HMDB: HMDB0038453)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038453)

Source

Exogenous

Food

Food (HMDB: HMDB0038453)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0038453)

Not Available

Nutrient (HMDB: HMDB0038453)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	133 - 135 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.96 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	3.24	ALOGPS
logP	3.29	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	14.15	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	83.31 m³·mol⁻¹	ChemAxon
Polarizability	32.39 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]+	171.266	31661259
DarkChem	[M-H]-	172.524	31661259
DeepCCS	[M+H]+	170.662	30932474
DeepCCS	[M-H]-	168.304	30932474
DeepCCS	[M-2H]-	201.756	30932474
DeepCCS	[M+Na]+	176.983	30932474
AllCCS	[M+H]+	170.5	32859911
AllCCS	[M+H-H2O]+	166.9	32859911
AllCCS	[M+NH4]+	173.9	32859911
AllCCS	[M+Na]+	174.9	32859911
AllCCS	[M-H]-	175.2	32859911
AllCCS	[M+Na-2H]-	174.7	32859911
AllCCS	[M+HCOO]-	174.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5,7-Dimethoxy-6-methylflavanone	COC1=CC2=C(C(=O)CC(O2)C2=CC=CC=C2)C(OC)=C1C	3537.1	Standard polar	33892256
5,7-Dimethoxy-6-methylflavanone	COC1=CC2=C(C(=O)CC(O2)C2=CC=CC=C2)C(OC)=C1C	2545.0	Standard non polar	33892256
5,7-Dimethoxy-6-methylflavanone	COC1=CC2=C(C(=O)CC(O2)C2=CC=CC=C2)C(OC)=C1C	2592.9	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 - 5,7-Dimethoxy-6-methylflavanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00lr-1290000000-38646b7b74645a022ecd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dimethoxy-6-methylflavanone 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 - 5,7-Dimethoxy-6-methylflavanone 10V, Positive-QTOF	splash10-0002-0290000000-a62ee2ddff938fe77c92	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dimethoxy-6-methylflavanone 20V, Positive-QTOF	splash10-0002-2690000000-494b5097e9e1db4d9134	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dimethoxy-6-methylflavanone 40V, Positive-QTOF	splash10-0ap0-2900000000-49fdc3f2586e74f20878	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dimethoxy-6-methylflavanone 10V, Negative-QTOF	splash10-0002-0190000000-50dd932bd56556ec56f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dimethoxy-6-methylflavanone 20V, Negative-QTOF	splash10-0002-1390000000-e2e46cdc78bce454ad2d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dimethoxy-6-methylflavanone 40V, Negative-QTOF	splash10-0ug0-5940000000-2f2d5a54aaf629575a07	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dimethoxy-6-methylflavanone 10V, Positive-QTOF	splash10-0002-0490000000-e6e2f171ed3c8a20587f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dimethoxy-6-methylflavanone 20V, Positive-QTOF	splash10-0002-0900000000-4141617a39b42143a025	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dimethoxy-6-methylflavanone 40V, Positive-QTOF	splash10-0f6t-0900000000-b36aeb2f66c56162d1b6	2021-09-22	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

FDB017812

KNApSAcK ID

C00008420

Chemspider ID

22370032

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14583632

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1868421

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 5,7-Dimethoxy-6-methylflavanone (HMDB0038453)

MOL for HMDB0038453 (5,7-Dimethoxy-6-methylflavanone)

3D MOL for HMDB0038453 (5,7-Dimethoxy-6-methylflavanone)

3D SDF for HMDB0038453 (5,7-Dimethoxy-6-methylflavanone)

3D-SDF for HMDB0038453 (5,7-Dimethoxy-6-methylflavanone)

PDB for HMDB0038453 (5,7-Dimethoxy-6-methylflavanone)

3D PDB for HMDB0038453 (5,7-Dimethoxy-6-methylflavanone)

SMILES for HMDB0038453 (5,7-Dimethoxy-6-methylflavanone)

INCHI for HMDB0038453 (5,7-Dimethoxy-6-methylflavanone)

Structure for HMDB0038453 (5,7-Dimethoxy-6-methylflavanone)

3D Structure for HMDB0038453 (5,7-Dimethoxy-6-methylflavanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra