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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:35 UTC

Update Date

2022-03-07 02:53:23 UTC

HMDB ID

HMDB0032577

Secondary Accession Numbers

HMDB32577

Metabolite Identification

Common Name

4'-Methoxybenzophenone-2-carboxylic acid

Description

4'-Methoxybenzophenone-2-carboxylic acid, also known as (4-methoxybenzoyl)benzoic acid or O-(p-anisoyl)-benzoic acid, belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Based on a literature review very few articles have been published on 4'-Methoxybenzophenone-2-carboxylic acid.

Structure

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

HMDB0032577
     RDKit          3D
4'-Methoxybenzophenone-2-carboxylic acid
 31 32  0  0  0  0  0  0  0  0999 V2000
    5.4640   -0.3901    0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322   -0.8789    1.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -0.3787    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -0.9426    1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654   -0.4928    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400    0.5196   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636    0.9643   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951    2.0763   -1.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157    0.0776   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -1.2136   -1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209   -2.0627   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0065   -1.6604   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749   -0.4074    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905    0.4776   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956    1.7716    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070    2.0588    1.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135    2.7237    0.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239    1.0407   -0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785    0.6270   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8132    0.3444    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131    0.0143   -0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2501   -1.1939    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887   -1.7332    1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2295   -0.9385    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -1.4782   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875   -3.0675   -1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192   -2.3853   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159   -0.1359    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    3.7177    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023    1.8370   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764    1.1090   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
 14  9  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 17 29  1  0
 18 30  1  0
 19 31  1  0
M  END


  Mrv0541 05061306342D          

 19 20  0  0  0  0            999 V2000
    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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   -0.4125    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    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
   -1.4289    0.8250    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
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  4  2  0  0  0  0
 13  5  2  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
 19  1  1  0  0  0  0
 19 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032577

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C(=O)C1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O4/c1-19-11-8-6-10(7-9-11)14(16)12-4-2-3-5-13(12)15(17)18/h2-9H,1H3,(H,17,18)

> <INCHI_KEY>
UIUCGMLLTRXRBF-UHFFFAOYSA-N

> <FORMULA>
C15H12O4

> <MOLECULAR_WEIGHT>
256.2534

> <EXACT_MASS>
256.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.06517063176858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methoxybenzoyl)benzoic acid

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.9325104956666666

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.493679002447062

> <JCHEM_PKA_STRONGEST_BASIC>
-4.838819740705759

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
70.3529

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methoxybenzoyl)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032577
     RDKit          3D
4'-Methoxybenzophenone-2-carboxylic acid
 31 32  0  0  0  0  0  0  0  0999 V2000
    5.4640   -0.3901    0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322   -0.8789    1.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -0.3787    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -0.9426    1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654   -0.4928    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400    0.5196   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636    0.9643   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951    2.0763   -1.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157    0.0776   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -1.2136   -1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209   -2.0627   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0065   -1.6604   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749   -0.4074    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905    0.4776   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956    1.7716    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070    2.0588    1.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135    2.7237    0.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239    1.0407   -0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785    0.6270   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8132    0.3444    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131    0.0143   -0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2501   -1.1939    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887   -1.7332    1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2295   -0.9385    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -1.4782   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875   -3.0675   -1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192   -2.3853   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159   -0.1359    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    3.7177    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023    1.8370   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764    1.1090   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
 14  9  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 17 29  1  0
 18 30  1  0
 19 31  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   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   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      -4.001   2.310   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      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2   12                                                       
CONECT    5    3   13                                                       
CONECT    6    8   10                                                       
CONECT    7    9   10                                                       
CONECT    8    6   11                                                       
CONECT    9    7   11                                                       
CONECT   10    6    7   14                                                  
CONECT   11    8    9   19                                                  
CONECT   12    4   13   14                                                  
CONECT   13    5   12   15                                                  
CONECT   14   10   12   16                                                  
CONECT   15   13   17   18                                                  
CONECT   16   14                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19    1   11                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0032577
HETATM    1  C1  UNL     1       5.464  -0.390   0.590  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.232  -0.879   1.034  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.049  -0.379   0.550  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.883  -0.943   1.055  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.665  -0.493   0.614  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.540   0.520  -0.332  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.764   0.964  -0.800  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.895   2.076  -1.319  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.916   0.078  -0.650  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.759  -1.214  -1.184  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.821  -2.063  -1.099  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.006  -1.660  -0.509  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.175  -0.407   0.015  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.091   0.478  -0.064  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.296   1.772   0.537  1.00  0.00           C  
HETATM   16  O3  UNL     1      -4.407   2.059   1.035  1.00  0.00           O  
HETATM   17  O4  UNL     1      -2.314   2.724   0.592  1.00  0.00           O  
HETATM   18  C14 UNL     1       1.724   1.041  -0.795  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.979   0.627  -0.386  1.00  0.00           C  
HETATM   20  H1  UNL     1       5.813   0.344   1.375  1.00  0.00           H  
HETATM   21  H2  UNL     1       5.413   0.014  -0.416  1.00  0.00           H  
HETATM   22  H3  UNL     1       6.250  -1.194   0.633  1.00  0.00           H  
HETATM   23  H4  UNL     1       1.989  -1.733   1.792  1.00  0.00           H  
HETATM   24  H5  UNL     1      -0.229  -0.939   1.015  1.00  0.00           H  
HETATM   25  H6  UNL     1      -0.812  -1.478  -1.635  1.00  0.00           H  
HETATM   26  H7  UNL     1      -2.687  -3.067  -1.517  1.00  0.00           H  
HETATM   27  H8  UNL     1      -4.819  -2.385  -0.473  1.00  0.00           H  
HETATM   28  H9  UNL     1      -5.116  -0.136   0.467  1.00  0.00           H  
HETATM   29  H10 UNL     1      -2.474   3.718   0.452  1.00  0.00           H  
HETATM   30  H11 UNL     1       1.702   1.837  -1.542  1.00  0.00           H  
HETATM   31  H12 UNL     1       3.876   1.109  -0.813  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3
CONECT    3    4    4   19
CONECT    4    5   23
CONECT    5    6    6   24
CONECT    6    7   18
CONECT    7    8    8    9
CONECT    9   10   10   14
CONECT   10   11   25
CONECT   11   12   12   26
CONECT   12   13   27
CONECT   13   14   14   28
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   29
CONECT   18   19   19   30
CONECT   19   31
END

HMDB0032577
     RDKit          3D
4'-Methoxybenzophenone-2-carboxylic acid
 31 32  0  0  0  0  0  0  0  0999 V2000
    5.4640   -0.3901    0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322   -0.8789    1.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -0.3787    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -0.9426    1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654   -0.4928    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400    0.5196   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636    0.9643   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951    2.0763   -1.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157    0.0776   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -1.2136   -1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209   -2.0627   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0065   -1.6604   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749   -0.4074    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905    0.4776   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956    1.7716    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070    2.0588    1.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135    2.7237    0.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239    1.0407   -0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785    0.6270   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8132    0.3444    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131    0.0143   -0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2501   -1.1939    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887   -1.7332    1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2295   -0.9385    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -1.4782   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875   -3.0675   -1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192   -2.3853   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159   -0.1359    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    3.7177    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023    1.8370   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764    1.1090   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
 14  9  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 17 29  1  0
 18 30  1  0
 19 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4'-Methoxybenzophenone-2-carboxylate	Generator
(4-Methoxybenzoyl)benzoic acid	HMDB
2-(4-Methoxy-benzoyl)-benzoic acid	HMDB
2-(4-Methoxybenzoyl)-benzoic acid	HMDB
2-(4-Methoxybenzoyl)benzoic acid	HMDB
2-Carboxy-4'-methoxy-benzophenone	HMDB
2-[(4-Methoxyphenyl)carbonyl]benzoic acid	HMDB
O-(4-Methoxybenzoyl)benzoic acid	HMDB
O-(p-Anisoyl)-benzoic acid	HMDB
O-(p-Anisoyl)benzoic acid	HMDB
2-(4-Methoxybenzoyl)benzoate	HMDB

Chemical Formula

C₁₅H₁₂O₄

Average Molecular Weight

256.2534

Monoisotopic Molecular Weight

256.073558872

IUPAC Name

2-(4-methoxybenzoyl)benzoic acid

Traditional Name

2-(4-methoxybenzoyl)benzoic acid

CAS Registry Number

1151-15-1

SMILES

COC1=CC=C(C=C1)C(=O)C1=CC=CC=C1C(O)=O

InChI Identifier

InChI=1S/C15H12O4/c1-19-11-8-6-10(7-9-11)14(16)12-4-2-3-5-13(12)15(17)18/h2-9H,1H3,(H,17,18)

InChI Key

UIUCGMLLTRXRBF-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
Benzoic acid or derivatives
Benzoic acid
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Aryl ketone
Methoxybenzene
Alkyl aryl ether
Ketone
Ether
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0032577)

Cellular substructure

Membrane (HMDB: HMDB0032577)

Source

Endogenous

Endogenous (HMDB: HMDB0032577)

Exogenous

Food

Food (HMDB: HMDB0032577)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	148 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	2.72	ALOGPS
logP	2.93	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	70.35 m³·mol⁻¹	ChemAxon
Polarizability	26.07 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]+	160.172	31661259
DarkChem	[M-H]-	161.282	31661259
DeepCCS	[M+H]+	160.754	30932474
DeepCCS	[M-H]-	158.396	30932474
DeepCCS	[M-2H]-	191.282	30932474
DeepCCS	[M+Na]+	166.847	30932474
AllCCS	[M+H]+	157.7	32859911
AllCCS	[M+H-H2O]+	153.7	32859911
AllCCS	[M+NH4]+	161.3	32859911
AllCCS	[M+Na]+	162.4	32859911
AllCCS	[M-H]-	159.2	32859911
AllCCS	[M+Na-2H]-	158.8	32859911
AllCCS	[M+HCOO]-	158.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4'-Methoxybenzophenone-2-carboxylic acid	COC1=CC=C(C=C1)C(=O)C1=CC=CC=C1C(O)=O	3678.3	Standard polar	33892256
4'-Methoxybenzophenone-2-carboxylic acid	COC1=CC=C(C=C1)C(=O)C1=CC=CC=C1C(O)=O	2224.3	Standard non polar	33892256
4'-Methoxybenzophenone-2-carboxylic acid	COC1=CC=C(C=C1)C(=O)C1=CC=CC=C1C(O)=O	2370.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4'-Methoxybenzophenone-2-carboxylic acid,1TMS,isomer #1	COC1=CC=C(C(=O)C2=CC=CC=C2C(=O)O[Si](C)(C)C)C=C1	2302.3	Semi standard non polar	33892256
4'-Methoxybenzophenone-2-carboxylic acid,1TBDMS,isomer #1	COC1=CC=C(C(=O)C2=CC=CC=C2C(=O)O[Si](C)(C)C(C)(C)C)C=C1	2531.8	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 - 4'-Methoxybenzophenone-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-2950000000-9b8c353bbbe1ae0dee9d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Methoxybenzophenone-2-carboxylic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00dr-9373000000-5c4c08ad0ee77ccf7ba9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Methoxybenzophenone-2-carboxylic acid 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 - 4'-Methoxybenzophenone-2-carboxylic acid 10V, Positive-QTOF	splash10-0a4i-0090000000-08b26f99edfdf0e8acc7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methoxybenzophenone-2-carboxylic acid 20V, Positive-QTOF	splash10-052r-0090000000-f4ae7a86ce4550656284	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methoxybenzophenone-2-carboxylic acid 40V, Positive-QTOF	splash10-114r-4590000000-e7f5a5573b8f018998de	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methoxybenzophenone-2-carboxylic acid 10V, Negative-QTOF	splash10-0a4i-0090000000-7ca0c1e0d4003ab2eb60	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methoxybenzophenone-2-carboxylic acid 20V, Negative-QTOF	splash10-08fr-0090000000-cba6d63350b56e00a855	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methoxybenzophenone-2-carboxylic acid 40V, Negative-QTOF	splash10-06sr-1970000000-7b331baeba7ad55c0cc2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methoxybenzophenone-2-carboxylic acid 10V, Negative-QTOF	splash10-08fr-0090000000-79638ff031b0e07f128e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methoxybenzophenone-2-carboxylic acid 20V, Negative-QTOF	splash10-03di-1490000000-6022e4c7d201b463a2bb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methoxybenzophenone-2-carboxylic acid 40V, Negative-QTOF	splash10-0159-0900000000-717f8a8568d37dcdca60	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methoxybenzophenone-2-carboxylic acid 10V, Positive-QTOF	splash10-052r-0690000000-653c6ccae4c3648116ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methoxybenzophenone-2-carboxylic acid 20V, Positive-QTOF	splash10-053i-0900000000-3b8d6fb025faeee027e8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methoxybenzophenone-2-carboxylic acid 40V, Positive-QTOF	splash10-0a4i-6900000000-125e59a404affed07b1f	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

FDB010514

KNApSAcK ID

Not Available

Chemspider ID

202142

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

231963

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 4'-Methoxybenzophenone-2-carboxylic acid (HMDB0032577)

MOL for HMDB0032577 (4'-Methoxybenzophenone-2-carboxylic acid)

3D MOL for HMDB0032577 (4'-Methoxybenzophenone-2-carboxylic acid)

3D SDF for HMDB0032577 (4'-Methoxybenzophenone-2-carboxylic acid)

3D-SDF for HMDB0032577 (4'-Methoxybenzophenone-2-carboxylic acid)

PDB for HMDB0032577 (4'-Methoxybenzophenone-2-carboxylic acid)

3D PDB for HMDB0032577 (4'-Methoxybenzophenone-2-carboxylic acid)

SMILES for HMDB0032577 (4'-Methoxybenzophenone-2-carboxylic acid)

INCHI for HMDB0032577 (4'-Methoxybenzophenone-2-carboxylic acid)

Structure for HMDB0032577 (4'-Methoxybenzophenone-2-carboxylic acid)

3D Structure for HMDB0032577 (4'-Methoxybenzophenone-2-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra