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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:33:51 UTC

Update Date

2022-03-07 02:53:51 UTC

HMDB ID

HMDB0033800

Secondary Accession Numbers

HMDB33800

Metabolite Identification

Common Name

2,4,6-Trimethoxybenzophenone

Description

2,4,6-Trimethoxybenzophenone belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. 2,4,6-Trimethoxybenzophenone has been detected, but not quantified in, garden tomatoes (Solanum lycopersicum). This could make 2,4,6-trimethoxybenzophenone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,4,6-Trimethoxybenzophenone.

Structure

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

HMDB0033800
     RDKit          3D
2,4,6-Trimethoxybenzophenone
 36 37  0  0  0  0  0  0  0  0999 V2000
    4.8237   -1.1736   -0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525   -0.1613   -1.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174    0.0281   -0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -0.7216    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -0.5043    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166   -1.2378    1.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228   -2.2389    2.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569    0.4732    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112    0.6621    1.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875    1.2970    2.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371    0.2604    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025   -0.0697    1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7020   -0.3964    1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1208   -0.4168    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136   -0.1064   -0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8817    0.2275   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    1.2013   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338    2.1999   -1.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137    2.9498   -2.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475    0.9837   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160   -2.1699   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523   -1.0193   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8957   -1.0019    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669   -1.4893    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8878   -2.9041    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770   -2.8693    3.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4355   -1.7437    2.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250   -0.0577    2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3957   -0.6419    2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1596   -0.6690   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730   -0.0967   -1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118    0.4526   -1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098    3.7350   -2.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736    2.2699   -3.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    3.3691   -2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534    1.5799   -2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20  3  1  0
 16 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 19 33  1  0
 19 34  1  0
 19 35  1  0
 20 36  1  0
M  END

  Mrv0541 02241217262D          

 20 21  0  0  0  0            999 V2000
    0.7142    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 19  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033800

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O4/c1-18-12-9-13(19-2)15(14(10-12)20-3)16(17)11-7-5-4-6-8-11/h4-10H,1-3H3

> <INCHI_KEY>
KFZFLPQFBYUOHV-UHFFFAOYSA-N

> <FORMULA>
C16H16O4

> <MOLECULAR_WEIGHT>
272.2958

> <EXACT_MASS>
272.104859

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.45422822452437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
phenyl(2,4,6-trimethoxyphenyl)methanone

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.9595850563333332

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.407561342860693

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
76.0231

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenyl(2,4,6-trimethoxyphenyl)methanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033800
     RDKit          3D
2,4,6-Trimethoxybenzophenone
 36 37  0  0  0  0  0  0  0  0999 V2000
    4.8237   -1.1736   -0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525   -0.1613   -1.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174    0.0281   -0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -0.7216    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -0.5043    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166   -1.2378    1.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228   -2.2389    2.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569    0.4732    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112    0.6621    1.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875    1.2970    2.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371    0.2604    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025   -0.0697    1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7020   -0.3964    1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1208   -0.4168    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136   -0.1064   -0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8817    0.2275   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    1.2013   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338    2.1999   -1.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137    2.9498   -2.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475    0.9837   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160   -2.1699   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523   -1.0193   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8957   -1.0019    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669   -1.4893    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8878   -2.9041    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770   -2.8693    3.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4355   -1.7437    2.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250   -0.0577    2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3957   -0.6419    2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1596   -0.6690   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730   -0.0967   -1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118    0.4526   -1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098    3.7350   -2.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736    2.2699   -3.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    3.3691   -2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534    1.5799   -2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20  3  1  0
 16 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 19 33  1  0
 19 34  1  0
 19 35  1  0
 20 36  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       1.333   2.695   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.333   1.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.001   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.001  -1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.333  -1.925   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.000  -1.925   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.665  -1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.665   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.333   1.155   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.333   2.695   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.333  -1.925   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.003  -1.925   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -1.155   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.003   1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.668   0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.668  -1.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.333  -3.465   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.665   3.465   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  -1.155   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    7                                                       
CONECT    6    7   20                                                       
CONECT    7    5    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    3    8   10                                                  
CONECT   10    9   19                                                       
CONECT   11    4   18                                                       
CONECT   12   13   17                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16    2   15   17                                                  
CONECT   17   12   16                                                       
CONECT   18   11                                                            
CONECT   19   10                                                            
CONECT   20    6                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0033800
HETATM    1  C1  UNL     1       4.824  -1.174  -0.895  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.952  -0.161  -1.400  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.717   0.028  -0.806  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.297  -0.722   0.273  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.042  -0.504   0.856  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.617  -1.238   1.933  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.523  -2.239   2.426  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.157   0.473   0.382  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.111   0.662   1.061  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.087   1.297   2.211  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.437   0.260   0.694  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.402  -0.070   1.660  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.702  -0.396   1.346  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.121  -0.417   0.037  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.214  -0.106  -0.934  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.882   0.228  -0.600  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.606   1.201  -0.695  1.00  0.00           C  
HETATM   18  O4  UNL     1      -0.234   2.200  -1.212  1.00  0.00           O  
HETATM   19  C15 UNL     1       0.214   2.950  -2.351  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.848   0.984  -1.269  1.00  0.00           C  
HETATM   21  H1  UNL     1       4.416  -2.170  -1.035  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.852  -1.019  -1.292  1.00  0.00           H  
HETATM   23  H3  UNL     1       4.896  -1.002   0.221  1.00  0.00           H  
HETATM   24  H4  UNL     1       2.967  -1.489   0.676  1.00  0.00           H  
HETATM   25  H5  UNL     1       1.888  -2.904   1.609  1.00  0.00           H  
HETATM   26  H6  UNL     1       1.077  -2.869   3.190  1.00  0.00           H  
HETATM   27  H7  UNL     1       2.435  -1.744   2.850  1.00  0.00           H  
HETATM   28  H8  UNL     1      -3.025  -0.058   2.689  1.00  0.00           H  
HETATM   29  H9  UNL     1      -5.396  -0.642   2.124  1.00  0.00           H  
HETATM   30  H10 UNL     1      -6.160  -0.669  -0.258  1.00  0.00           H  
HETATM   31  H11 UNL     1      -4.473  -0.097  -1.971  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.212   0.453  -1.425  1.00  0.00           H  
HETATM   33  H13 UNL     1      -0.510   3.735  -2.569  1.00  0.00           H  
HETATM   34  H14 UNL     1       0.274   2.270  -3.253  1.00  0.00           H  
HETATM   35  H15 UNL     1       1.210   3.369  -2.150  1.00  0.00           H  
HETATM   36  H16 UNL     1       2.153   1.580  -2.125  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   24
CONECT    5    6    8    8
CONECT    6    7
CONECT    7   25   26   27
CONECT    8    9   17
CONECT    9   10   10   11
CONECT   11   12   12   16
CONECT   12   13   28
CONECT   13   14   14   29
CONECT   14   15   30
CONECT   15   16   16   31
CONECT   16   32
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   33   34   35
CONECT   20   36
END

HMDB0033800
     RDKit          3D
2,4,6-Trimethoxybenzophenone
 36 37  0  0  0  0  0  0  0  0999 V2000
    4.8237   -1.1736   -0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525   -0.1613   -1.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174    0.0281   -0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -0.7216    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -0.5043    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166   -1.2378    1.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228   -2.2389    2.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569    0.4732    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112    0.6621    1.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875    1.2970    2.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371    0.2604    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025   -0.0697    1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7020   -0.3964    1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1208   -0.4168    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136   -0.1064   -0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8817    0.2275   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    1.2013   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338    2.1999   -1.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137    2.9498   -2.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475    0.9837   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160   -2.1699   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523   -1.0193   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8957   -1.0019    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669   -1.4893    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8878   -2.9041    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770   -2.8693    3.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4355   -1.7437    2.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250   -0.0577    2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3957   -0.6419    2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1596   -0.6690   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730   -0.0967   -1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118    0.4526   -1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098    3.7350   -2.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736    2.2699   -3.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    3.3691   -2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534    1.5799   -2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20  3  1  0
 16 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 19 33  1  0
 19 34  1  0
 19 35  1  0
 20 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methylhydrocotoin	HMDB
Phenyl(2,4,6-trimethoxyphenyl)-methanone	HMDB
Phenyl(2,4,6-trimethoxyphenyl)methanone	HMDB

Chemical Formula

C₁₆H₁₆O₄

Average Molecular Weight

272.2958

Monoisotopic Molecular Weight

272.104859

IUPAC Name

phenyl(2,4,6-trimethoxyphenyl)methanone

Traditional Name

phenyl(2,4,6-trimethoxyphenyl)methanone

CAS Registry Number

3770-80-7

SMILES

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

InChI Identifier

InChI=1S/C16H16O4/c1-18-12-9-13(19-2)15(14(10-12)20-3)16(17)11-7-5-4-6-8-11/h4-10H,1-3H3

InChI Key

KFZFLPQFBYUOHV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Aryl-phenylketone
Diphenylmethane
Phenoxy compound
Anisole
Methoxybenzene
Aryl ketone
Phenol ether
Benzoyl
Alkyl aryl ether
Ketone
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033800)
Cell membrane (HMDB: HMDB0033800)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033800)

Source

Exogenous

Exogenous (HMDB: HMDB0033800)

Food

Food (HMDB: HMDB0033800)

Vegetable

Fruit vegetable

Garden tomato (FooDB: FOOD00171)

Endogenous

Plant

Plant (HMDB: HMDB0033800)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033800)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	113 - 115 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	22.58 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	3.05	ALOGPS
logP	2.96	ChemAxon
logS	-4.3	ALOGPS
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	5	ChemAxon
Refractivity	76.02 m³·mol⁻¹	ChemAxon
Polarizability	28.45 Å³	ChemAxon
Number of Rings	2	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]+	163.704	31661259
DarkChem	[M-H]-	165.814	31661259
DeepCCS	[M+H]+	167.126	30932474
DeepCCS	[M-H]-	164.768	30932474
DeepCCS	[M-2H]-	197.654	30932474
DeepCCS	[M+Na]+	173.219	30932474
AllCCS	[M+H]+	162.1	32859911
AllCCS	[M+H-H2O]+	158.2	32859911
AllCCS	[M+NH4]+	165.6	32859911
AllCCS	[M+Na]+	166.7	32859911
AllCCS	[M-H]-	166.1	32859911
AllCCS	[M+Na-2H]-	165.8	32859911
AllCCS	[M+HCOO]-	165.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4,6-Trimethoxybenzophenone	COC1=CC(OC)=C(C(=O)C2=CC=CC=C2)C(OC)=C1	3199.6	Standard polar	33892256
2,4,6-Trimethoxybenzophenone	COC1=CC(OC)=C(C(=O)C2=CC=CC=C2)C(OC)=C1	2232.5	Standard non polar	33892256
2,4,6-Trimethoxybenzophenone	COC1=CC(OC)=C(C(=O)C2=CC=CC=C2)C(OC)=C1	2236.1	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 - 2,4,6-Trimethoxybenzophenone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0950000000-d874063e0e7d16f8228c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,6-Trimethoxybenzophenone 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 - 2,4,6-Trimethoxybenzophenone 10V, Positive-QTOF	splash10-00di-0190000000-aba62d331043abd3e7d7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethoxybenzophenone 20V, Positive-QTOF	splash10-05fr-0690000000-2a7e3c2a46aa0d81f7f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethoxybenzophenone 40V, Positive-QTOF	splash10-0a4i-2910000000-ebbe472f2d5d55b83b4b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethoxybenzophenone 10V, Negative-QTOF	splash10-00di-0190000000-db79793147145a6fe80b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethoxybenzophenone 20V, Negative-QTOF	splash10-014i-0930000000-f695a3efa770038b5fd7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethoxybenzophenone 40V, Negative-QTOF	splash10-02ti-1910000000-ad1fc6420fdc9c1ee4d9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethoxybenzophenone 10V, Negative-QTOF	splash10-00di-0090000000-fa0ebf6f807322562116	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethoxybenzophenone 20V, Negative-QTOF	splash10-00di-0190000000-c0c66a09c79ce47f4a86	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethoxybenzophenone 40V, Negative-QTOF	splash10-03g3-3690000000-1df78b339016d24be8e4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethoxybenzophenone 10V, Positive-QTOF	splash10-00di-0090000000-be7a06d3a99be6265fa3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethoxybenzophenone 20V, Positive-QTOF	splash10-0aba-0930000000-5df546710d77741c2ac8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethoxybenzophenone 40V, Positive-QTOF	splash10-004i-9810000000-9f5d285d97f9bbe7d228	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

FDB011963

KNApSAcK ID

C00058102

Chemspider ID

69800

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

77387

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1838471

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 2,4,6-Trimethoxybenzophenone (HMDB0033800)

MOL for HMDB0033800 (2,4,6-Trimethoxybenzophenone)

3D MOL for HMDB0033800 (2,4,6-Trimethoxybenzophenone)

3D SDF for HMDB0033800 (2,4,6-Trimethoxybenzophenone)

3D-SDF for HMDB0033800 (2,4,6-Trimethoxybenzophenone)

PDB for HMDB0033800 (2,4,6-Trimethoxybenzophenone)

3D PDB for HMDB0033800 (2,4,6-Trimethoxybenzophenone)

SMILES for HMDB0033800 (2,4,6-Trimethoxybenzophenone)

INCHI for HMDB0033800 (2,4,6-Trimethoxybenzophenone)

Structure for HMDB0033800 (2,4,6-Trimethoxybenzophenone)

3D Structure for HMDB0033800 (2,4,6-Trimethoxybenzophenone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra