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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:35:41 UTC

Update Date

2022-03-07 02:55:17 UTC

HMDB ID

HMDB0037354

Secondary Accession Numbers

HMDB37354

Metabolite Identification

Common Name

3',4'-Di-O-methylquercetin

Description

3',4'-Di-O-methylquercetin belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. Thus, 3',4'-di-O-methylquercetin is considered to be a flavonoid. 3',4'-Di-O-methylquercetin has been detected, but not quantified in, beverages and fruits. This could make 3',4'-di-O-methylquercetin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3',4'-Di-O-methylquercetin.

Structure

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

HMDB0037354
     RDKit          3D
3',4'-Di-O-methylquercetin
 38 40  0  0  0  0  0  0  0  0999 V2000
   -5.9917   -0.9430    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1271    0.1605    0.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7573   -0.0833    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280   -1.3435    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8679   -1.5623    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -0.5607    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939   -0.7191    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941    0.4054    0.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    0.4345    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    1.6455   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    1.7091   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505    2.9588   -0.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    0.5581   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5995   -0.7005    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3793   -1.8055    0.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194   -0.7579    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618   -1.9525    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531   -3.0522    0.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599   -1.9068    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794   -3.0870    0.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984    0.7237    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526    0.9406    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947    2.2278    0.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790    3.2890   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0507   -0.6778    0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8248   -1.4004    1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7711   -1.7597   -0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9403   -2.1662    0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -2.5716    0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    2.5638   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2032    3.2779   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2538    0.5862   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2499   -2.7476    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065   -3.9873    0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8253    1.5868    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432    3.2954    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629    4.2650   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733    3.1562   -1.0214 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
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22  3  1  0
 19  7  2  0
 16  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
 10 30  1  0
 12 31  1  0
 13 32  1  0
 15 33  1  0
 20 34  1  0
 21 35  1  0
 24 36  1  0
 24 37  1  0
 24 38  1  0
M  END


  Mrv0541 05061309442D          

 24 26  0  0  0  0            999 V2000
    5.0013    2.0625    0.0000 C   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
    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 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
   -0.7145   -1.2375    0.0000 C   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
    2.8579    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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   -0.4125    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  2  0  0  0  0
 14 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 15  2  0  0  0  0
 21 16  1  0  0  0  0
 22  1  1  0  0  0  0
 22 11  1  0  0  0  0
 23  2  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 24 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037354

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O7/c1-22-11-4-3-8(5-12(11)23-2)17-16(21)15(20)14-10(19)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3

> <INCHI_KEY>
MHALJYZRPGYQSI-UHFFFAOYSA-N

> <FORMULA>
C17H14O7

> <MOLECULAR_WEIGHT>
330.2889

> <EXACT_MASS>
330.073952802

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
32.64008758071221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
2.448087576

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.803450621502805

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.444477234425955

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9233337110942985

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
85.8268

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dillenetin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037354
     RDKit          3D
3',4'-Di-O-methylquercetin
 38 40  0  0  0  0  0  0  0  0999 V2000
   -5.9917   -0.9430    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1271    0.1605    0.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7573   -0.0833    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280   -1.3435    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8679   -1.5623    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -0.5607    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939   -0.7191    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941    0.4054    0.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    0.4345    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    1.6455   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    1.7091   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505    2.9588   -0.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    0.5581   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5995   -0.7005    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3793   -1.8055    0.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194   -0.7579    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618   -1.9525    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531   -3.0522    0.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599   -1.9068    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794   -3.0870    0.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984    0.7237    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526    0.9406    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947    2.2278    0.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790    3.2890   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0507   -0.6778    0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8248   -1.4004    1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7711   -1.7597   -0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9403   -2.1662    0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -2.5716    0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    2.5638   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2032    3.2779   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2538    0.5862   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2499   -2.7476    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065   -3.9873    0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8253    1.5868    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432    3.2954    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629    4.2650   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733    3.1562   -1.0214 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
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22  3  1  0
 19  7  2  0
 16  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
 10 30  1  0
 12 31  1  0
 13 32  1  0
 15 33  1  0
 20 34  1  0
 21 35  1  0
 24 36  1  0
 24 37  1  0
 24 38  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       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3    4    8                                                       
CONECT    4    3   11                                                       
CONECT    5    8   12                                                       
CONECT    6    9   10                                                       
CONECT    7    9   13                                                       
CONECT    8    3    5   17                                                  
CONECT    9    6    7   18                                                  
CONECT   10    6   14   19                                                  
CONECT   11    4   12   22                                                  
CONECT   12    5   11   23                                                  
CONECT   13    7   14   24                                                  
CONECT   14   10   13   15                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   21                                                  
CONECT   17    8   16   24                                                  
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   15                                                            
CONECT   21   16                                                            
CONECT   22    1   11                                                       
CONECT   23    2   12                                                       
CONECT   24   13   17                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0037354
HETATM    1  C1  UNL     1      -5.992  -0.943   0.628  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.127   0.161   0.441  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.757  -0.083   0.403  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.228  -1.343   0.540  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.868  -1.562   0.499  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.959  -0.561   0.323  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.494  -0.719   0.269  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.194   0.405   0.088  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.493   0.435   0.018  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.113   1.645  -0.171  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.481   1.709  -0.249  1.00  0.00           C  
HETATM   12  O3  UNL     1       5.050   2.959  -0.440  1.00  0.00           O  
HETATM   13  C10 UNL     1       5.183   0.558  -0.135  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.599  -0.700   0.058  1.00  0.00           C  
HETATM   15  O4  UNL     1       5.379  -1.805   0.162  1.00  0.00           O  
HETATM   16  C12 UNL     1       3.219  -0.758   0.136  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.562  -1.952   0.324  1.00  0.00           C  
HETATM   18  O5  UNL     1       3.153  -3.052   0.437  1.00  0.00           O  
HETATM   19  C14 UNL     1       1.160  -1.907   0.390  1.00  0.00           C  
HETATM   20  O6  UNL     1       0.479  -3.087   0.578  1.00  0.00           O  
HETATM   21  C15 UNL     1      -1.498   0.724   0.183  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.853   0.941   0.224  1.00  0.00           C  
HETATM   23  O7  UNL     1      -3.395   2.228   0.084  1.00  0.00           O  
HETATM   24  C17 UNL     1      -2.479   3.289  -0.100  1.00  0.00           C  
HETATM   25  H1  UNL     1      -7.051  -0.678   0.456  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.825  -1.400   1.625  1.00  0.00           H  
HETATM   27  H3  UNL     1      -5.771  -1.760  -0.120  1.00  0.00           H  
HETATM   28  H4  UNL     1      -3.940  -2.166   0.683  1.00  0.00           H  
HETATM   29  H5  UNL     1      -1.545  -2.572   0.614  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.517   2.564  -0.260  1.00  0.00           H  
HETATM   31  H7  UNL     1       5.203   3.278  -1.386  1.00  0.00           H  
HETATM   32  H8  UNL     1       6.254   0.586  -0.193  1.00  0.00           H  
HETATM   33  H9  UNL     1       5.250  -2.748   0.291  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.906  -3.987   0.673  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.825   1.587   0.037  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.743   3.295   0.754  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.963   4.265  -0.159  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.873   3.156  -1.021  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   28
CONECT    5    6    6   29
CONECT    6    7   21
CONECT    7    8   19   19
CONECT    8    9
CONECT    9   10   10   16
CONECT   10   11   30
CONECT   11   12   13   13
CONECT   12   31
CONECT   13   14   32
CONECT   14   15   16   16
CONECT   15   33
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   34
CONECT   21   22   22   35
CONECT   22   23
CONECT   23   24
CONECT   24   36   37   38
END

HMDB0037354
     RDKit          3D
3',4'-Di-O-methylquercetin
 38 40  0  0  0  0  0  0  0  0999 V2000
   -5.9917   -0.9430    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1271    0.1605    0.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7573   -0.0833    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280   -1.3435    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8679   -1.5623    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -0.5607    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939   -0.7191    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941    0.4054    0.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    0.4345    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    1.6455   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    1.7091   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505    2.9588   -0.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    0.5581   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5995   -0.7005    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3793   -1.8055    0.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194   -0.7579    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618   -1.9525    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531   -3.0522    0.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599   -1.9068    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794   -3.0870    0.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984    0.7237    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526    0.9406    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947    2.2278    0.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790    3.2890   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0507   -0.6778    0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8248   -1.4004    1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7711   -1.7597   -0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9403   -2.1662    0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -2.5716    0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    2.5638   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2032    3.2779   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2538    0.5862   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2499   -2.7476    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065   -3.9873    0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8253    1.5868    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432    3.2954    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629    4.2650   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733    3.1562   -1.0214 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
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22  3  1  0
 19  7  2  0
 16  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
 10 30  1  0
 12 31  1  0
 13 32  1  0
 15 33  1  0
 20 34  1  0
 21 35  1  0
 24 36  1  0
 24 37  1  0
 24 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3'4'-O-Dimethylquercetin	ChEMBL, HMDB
2-(3,4-Dimethoxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one	HMDB
2-(3,4-Dimethoxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one, 9ci	HMDB
3',4'-Dimethoxyquercetin	HMDB
5,7-Dihydroxy-3',4'-dimethoxyflavonol	HMDB
Dillenetin	HMDB
Sec-butyl benzoate	HMDB

Chemical Formula

C₁₇H₁₄O₇

Average Molecular Weight

330.2889

Monoisotopic Molecular Weight

330.073952802

IUPAC Name

2-(3,4-dimethoxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one

Traditional Name

dillenetin

CAS Registry Number

3306-29-4

SMILES

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

InChI Identifier

InChI=1S/C17H14O7/c1-22-11-4-3-8(5-12(11)23-2)17-16(21)15(20)14-10(19)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3

InChI Key

MHALJYZRPGYQSI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavonols

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
3-hydroxyflavone
3-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Benzopyran
O-dimethoxybenzene
Dimethoxybenzene
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Monocyclic benzene moiety
Pyran
Vinylogous acid
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12112411 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	291 - 292 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	513.4 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	0.079 g/L	ALOGPS
logP	2.28	ALOGPS
logP	2.45	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.44	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	85.83 m³·mol⁻¹	ChemAxon
Polarizability	32.64 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]+	176.69	30932474
DeepCCS	[M-H]-	174.332	30932474
DeepCCS	[M-2H]-	208.324	30932474
DeepCCS	[M+Na]+	183.551	30932474
AllCCS	[M+H]+	175.5	32859911
AllCCS	[M+H-H2O]+	172.1	32859911
AllCCS	[M+NH4]+	178.8	32859911
AllCCS	[M+Na]+	179.7	32859911
AllCCS	[M-H]-	176.0	32859911
AllCCS	[M+Na-2H]-	175.4	32859911
AllCCS	[M+HCOO]-	174.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3',4'-Di-O-methylquercetin	COC1=C(OC)C=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1	4999.2	Standard polar	33892256
3',4'-Di-O-methylquercetin	COC1=C(OC)C=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1	3205.3	Standard non polar	33892256
3',4'-Di-O-methylquercetin	COC1=C(OC)C=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1	3320.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3',4'-Di-O-methylquercetin,1TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1OC	3172.7	Semi standard non polar	33892256
3',4'-Di-O-methylquercetin,1TMS,isomer #2	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1OC	3205.5	Semi standard non polar	33892256
3',4'-Di-O-methylquercetin,1TMS,isomer #3	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1OC	3264.6	Semi standard non polar	33892256
3',4'-Di-O-methylquercetin,2TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1OC	3099.0	Semi standard non polar	33892256
3',4'-Di-O-methylquercetin,2TMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1OC	3086.5	Semi standard non polar	33892256
3',4'-Di-O-methylquercetin,2TMS,isomer #3	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1OC	3189.5	Semi standard non polar	33892256
3',4'-Di-O-methylquercetin,3TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1OC	3115.2	Semi standard non polar	33892256
3',4'-Di-O-methylquercetin,1TBDMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1OC	3445.2	Semi standard non polar	33892256
3',4'-Di-O-methylquercetin,1TBDMS,isomer #2	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1OC	3477.5	Semi standard non polar	33892256
3',4'-Di-O-methylquercetin,1TBDMS,isomer #3	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1OC	3539.0	Semi standard non polar	33892256
3',4'-Di-O-methylquercetin,2TBDMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1OC	3635.0	Semi standard non polar	33892256
3',4'-Di-O-methylquercetin,2TBDMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1OC	3602.1	Semi standard non polar	33892256
3',4'-Di-O-methylquercetin,2TBDMS,isomer #3	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1OC	3726.6	Semi standard non polar	33892256
3',4'-Di-O-methylquercetin,3TBDMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1OC	3836.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4'-Di-O-methylquercetin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-0729000000-a2866ac2e58378bc462a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4'-Di-O-methylquercetin GC-MS (3 TMS) - 70eV, Positive	splash10-00si-2271590000-2dab9931fa3852188f44	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4'-Di-O-methylquercetin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4'-Di-O-methylquercetin 10V, Positive-QTOF	splash10-001i-0009000000-acb31037ea781b9f9129	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4'-Di-O-methylquercetin 20V, Positive-QTOF	splash10-001i-0009000000-904b2ba5d4edf35076b1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4'-Di-O-methylquercetin 40V, Positive-QTOF	splash10-0uy0-6962000000-6441d98254286e923954	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4'-Di-O-methylquercetin 10V, Negative-QTOF	splash10-004i-0009000000-0b5c0810143a4830e7b4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4'-Di-O-methylquercetin 20V, Negative-QTOF	splash10-004i-0149000000-efcb1d958ec18a1498e5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4'-Di-O-methylquercetin 40V, Negative-QTOF	splash10-0lzl-2590000000-90ed998bf2e42dfbf0d2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4'-Di-O-methylquercetin 10V, Positive-QTOF	splash10-001i-0009000000-6e7c1f722f7f2751ab68	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4'-Di-O-methylquercetin 20V, Positive-QTOF	splash10-001i-0009000000-64b32edfa85dbf649a06	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4'-Di-O-methylquercetin 40V, Positive-QTOF	splash10-0uyi-2912000000-f0514bed97ac7a3015ee	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4'-Di-O-methylquercetin 10V, Negative-QTOF	splash10-004i-0009000000-66779eb8c3533c1f48de	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4'-Di-O-methylquercetin 20V, Negative-QTOF	splash10-004i-0519000000-3a54abdc08a345922d77	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4'-Di-O-methylquercetin 40V, Negative-QTOF	splash10-0k9i-1930000000-502a787e321a75a1091f	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB016378

KNApSAcK ID

C00004644

Chemspider ID

4589552

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5487855

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1485641

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 3',4'-Di-O-methylquercetin (HMDB0037354)

MOL for HMDB0037354 (3',4'-Di-O-methylquercetin)

3D MOL for HMDB0037354 (3',4'-Di-O-methylquercetin)

3D SDF for HMDB0037354 (3',4'-Di-O-methylquercetin)

3D-SDF for HMDB0037354 (3',4'-Di-O-methylquercetin)

PDB for HMDB0037354 (3',4'-Di-O-methylquercetin)

3D PDB for HMDB0037354 (3',4'-Di-O-methylquercetin)

SMILES for HMDB0037354 (3',4'-Di-O-methylquercetin)

INCHI for HMDB0037354 (3',4'-Di-O-methylquercetin)

Structure for HMDB0037354 (3',4'-Di-O-methylquercetin)

3D Structure for HMDB0037354 (3',4'-Di-O-methylquercetin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra