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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:18 UTC

Update Date

2022-03-07 02:53:16 UTC

HMDB ID

HMDB0032175

Secondary Accession Numbers

HMDB32175

Metabolite Identification

Common Name

N-Benzoylanthranilic acid

Description

N-Benzoylanthranilic acid, also known as 2-(benzoylamino)benzoic acid or 2'-carboxybenzanilide, belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. Based on a literature review very few articles have been published on N-Benzoylanthranilic acid.

Structure

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

HMDB0032175
     RDKit          3D
N-Benzoylanthranilic acid
 29 30  0  0  0  0  0  0  0  0999 V2000
    0.5836    2.0685    0.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    0.9084    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170   -0.0066    0.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    0.2477    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270    1.3242    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4639    1.5625    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608    0.7186    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9133   -0.3572   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347   -0.6011   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312   -1.7268   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -1.9850   -1.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504   -2.5371   -1.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042    0.4524    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262    1.4122    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5425    1.0015    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710   -0.3315    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826   -1.2872    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -0.8701    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383   -1.0090   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256    2.0142    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7876    2.4362    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4326    0.9404    0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6030   -1.0212   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -2.8513   -2.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401    2.4666    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375    1.7431    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990   -0.6894    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361   -2.3564    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115   -1.6667    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9  4  1  0
 18 13  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
 12 24  1  0
 14 25  1  0
 15 26  1  0
 16 27  1  0
 17 28  1  0
 18 29  1  0
M  END


  Mrv0541 02241220532D          

 18 19  0  0  0  0            999 V2000
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
    0.0000    0.0000    0.0000 C   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
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    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
   -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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  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
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032175

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC=CC=C1NC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)

> <INCHI_KEY>
WXVLIIDDWFGYCV-UHFFFAOYSA-N

> <FORMULA>
C14H11NO3

> <MOLECULAR_WEIGHT>
241.242

> <EXACT_MASS>
241.073893223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.620339910485843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-benzamidobenzoic acid

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.3727135296666657

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.816783804541084

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5513978455365334

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9950556556670116

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
68.84770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-benzoylanthranilic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032175
     RDKit          3D
N-Benzoylanthranilic acid
 29 30  0  0  0  0  0  0  0  0999 V2000
    0.5836    2.0685    0.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    0.9084    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170   -0.0066    0.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    0.2477    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270    1.3242    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4639    1.5625    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608    0.7186    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9133   -0.3572   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347   -0.6011   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312   -1.7268   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -1.9850   -1.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504   -2.5371   -1.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042    0.4524    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262    1.4122    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5425    1.0015    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710   -0.3315    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826   -1.2872    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -0.8701    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383   -1.0090   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256    2.0142    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7876    2.4362    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4326    0.9404    0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6030   -1.0212   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -2.8513   -2.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401    2.4666    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375    1.7431    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990   -0.6894    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361   -2.3564    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115   -1.6667    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9  4  1  0
 18 13  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
 12 24  1  0
 14 25  1  0
 15 26  1  0
 16 27  1  0
 17 28  1  0
 18 29  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      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.667   1.540   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.667   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      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -2.310   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   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    2   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0032175
HETATM    1  O1  UNL     1       0.584   2.069   0.737  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.797   0.908   0.404  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.217  -0.007   0.078  1.00  0.00           N  
HETATM    4  C2  UNL     1      -1.634   0.248   0.091  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.127   1.324   0.801  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.464   1.563   0.911  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.361   0.719   0.306  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.913  -0.357  -0.405  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.535  -0.601  -0.520  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.131  -1.727  -1.349  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.952  -1.985  -1.572  1.00  0.00           O  
HETATM   12  O3  UNL     1      -3.150  -2.537  -1.905  1.00  0.00           O  
HETATM   13  C9  UNL     1       2.204   0.452   0.342  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.226   1.412   0.315  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.542   1.002   0.265  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.871  -0.332   0.241  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.883  -1.287   0.267  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.566  -0.870   0.318  1.00  0.00           C  
HETATM   19  H1  UNL     1       0.038  -1.009  -0.177  1.00  0.00           H  
HETATM   20  H2  UNL     1      -1.426   2.014   1.312  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.788   2.436   1.490  1.00  0.00           H  
HETATM   22  H4  UNL     1      -5.433   0.940   0.417  1.00  0.00           H  
HETATM   23  H5  UNL     1      -4.603  -1.021  -0.880  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.103  -2.851  -2.858  1.00  0.00           H  
HETATM   25  H7  UNL     1       2.940   2.467   0.335  1.00  0.00           H  
HETATM   26  H8  UNL     1       5.337   1.743   0.244  1.00  0.00           H  
HETATM   27  H9  UNL     1       5.899  -0.689   0.201  1.00  0.00           H  
HETATM   28  H10 UNL     1       4.136  -2.356   0.248  1.00  0.00           H  
HETATM   29  H11 UNL     1       1.812  -1.667   0.342  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4   19
CONECT    4    5    5    9
CONECT    5    6   20
CONECT    6    7    7   21
CONECT    7    8   22
CONECT    8    9    9   23
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   24
CONECT   13   14   14   18
CONECT   14   15   25
CONECT   15   16   16   26
CONECT   16   17   27
CONECT   17   18   18   28
CONECT   18   29
END

HMDB0032175
     RDKit          3D
N-Benzoylanthranilic acid
 29 30  0  0  0  0  0  0  0  0999 V2000
    0.5836    2.0685    0.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    0.9084    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170   -0.0066    0.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    0.2477    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270    1.3242    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4639    1.5625    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608    0.7186    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9133   -0.3572   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347   -0.6011   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312   -1.7268   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -1.9850   -1.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504   -2.5371   -1.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042    0.4524    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262    1.4122    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5425    1.0015    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710   -0.3315    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826   -1.2872    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -0.8701    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383   -1.0090   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256    2.0142    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7876    2.4362    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4326    0.9404    0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6030   -1.0212   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -2.8513   -2.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401    2.4666    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375    1.7431    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990   -0.6894    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361   -2.3564    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115   -1.6667    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9  4  1  0
 18 13  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
 12 24  1  0
 14 25  1  0
 15 26  1  0
 16 27  1  0
 17 28  1  0
 18 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2'-Carboxybenzanilide	ChEBI
2-(Benzoylamino)benzoic acid	ChEBI
Dianthramid b	ChEBI
O-Benzamidobenzoic acid	ChEBI
2-Benzoylaminobenzoic acid	Kegg
2-(Benzoylamino)benzoate	Generator
O-Benzamidobenzoate	Generator
2-Benzoylaminobenzoate	Generator
N-Benzoylanthranilate	Generator
2-(Benzoylamino)-benzoic acid	HMDB
2-Benzamido-benzoic acid	HMDB
2-Benzamidobenzoic acid	HMDB
2-Benzoylamino-benzoic acid	HMDB
2-[(Phenylcarbonyl)amino]benzoic acid	HMDB

Chemical Formula

C₁₄H₁₁NO₃

Average Molecular Weight

241.242

Monoisotopic Molecular Weight

241.073893223

IUPAC Name

2-benzamidobenzoic acid

Traditional Name

N-benzoylanthranilic acid

CAS Registry Number

579-93-1

SMILES

OC(=O)C1=CC=CC=C1NC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)

InChI Key

WXVLIIDDWFGYCV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acids

Alternative Parents

Substituents

Benzoic acid
Benzoyl
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

amidobenzoic acid (CHEBI:50037 )

Ontology

Physiological effect

Organoleptic effect

Odor

fruity

Disposition

Biological location

Cell membrane (HMDB: HMDB0032175)

Cellular substructure

Membrane (HMDB: HMDB0032175)

Source

Endogenous

Endogenous (HMDB: HMDB0032175)

Exogenous

Food

Food (HMDB: HMDB0032175)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	183.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	341.00 to 342.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0	The Good Scents Company Information System
LogP	3.54	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.086 g/L	ALOGPS
logP	2.64	ALOGPS
logP	3.37	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.55	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	68.85 m³·mol⁻¹	ChemAxon
Polarizability	24.62 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]+	154.89	31661259
DarkChem	[M-H]-	151.794	31661259
DeepCCS	[M+H]+	153.804	30932474
DeepCCS	[M-H]-	151.408	30932474
DeepCCS	[M-2H]-	184.567	30932474
DeepCCS	[M+Na]+	159.73	30932474
AllCCS	[M+H]+	154.3	32859911
AllCCS	[M+H-H2O]+	150.4	32859911
AllCCS	[M+NH4]+	157.9	32859911
AllCCS	[M+Na]+	159.0	32859911
AllCCS	[M-H]-	155.0	32859911
AllCCS	[M+Na-2H]-	154.6	32859911
AllCCS	[M+HCOO]-	154.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Benzoylanthranilic acid	OC(=O)C1=CC=CC=C1NC(=O)C1=CC=CC=C1	3416.8	Standard polar	33892256
N-Benzoylanthranilic acid	OC(=O)C1=CC=CC=C1NC(=O)C1=CC=CC=C1	2329.2	Standard non polar	33892256
N-Benzoylanthranilic acid	OC(=O)C1=CC=CC=C1NC(=O)C1=CC=CC=C1	2294.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Benzoylanthranilic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC=C1NC(=O)C1=CC=CC=C1	2289.9	Semi standard non polar	33892256
N-Benzoylanthranilic acid,1TMS,isomer #2	C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C1=CC=CC=C1C(=O)O	2152.9	Semi standard non polar	33892256
N-Benzoylanthranilic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC=C1N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2165.9	Semi standard non polar	33892256
N-Benzoylanthranilic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC=C1N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2258.0	Standard non polar	33892256
N-Benzoylanthranilic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1NC(=O)C1=CC=CC=C1	2505.5	Semi standard non polar	33892256
N-Benzoylanthranilic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C1=CC=CC=C1C(=O)O	2402.1	Semi standard non polar	33892256
N-Benzoylanthranilic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2618.4	Semi standard non polar	33892256
N-Benzoylanthranilic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2606.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Benzoylanthranilic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1920000000-aaa2efac46d26dcd6461	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Benzoylanthranilic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0ab9-5980000000-804ec3cb2b629577ae74	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Benzoylanthranilic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Benzoylanthranilic 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 - N-Benzoylanthranilic acid 10V, Positive-QTOF	splash10-006x-0290000000-ef9cf1e496343a11693a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Benzoylanthranilic acid 20V, Positive-QTOF	splash10-0a4i-0940000000-b499f0d61e231d2b8789	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Benzoylanthranilic acid 40V, Positive-QTOF	splash10-0a4i-3900000000-4f944d164c08efc8b233	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Benzoylanthranilic acid 10V, Negative-QTOF	splash10-0005-0970000000-c1d8a7abfb90fa3e8947	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Benzoylanthranilic acid 20V, Negative-QTOF	splash10-0002-1910000000-6e7f464d1ca47208d503	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Benzoylanthranilic acid 40V, Negative-QTOF	splash10-00ou-9700000000-45f38e844f05c5e5c299	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Benzoylanthranilic acid 10V, Negative-QTOF	splash10-0005-0970000000-86537e7ae91f243d9ef0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Benzoylanthranilic acid 20V, Negative-QTOF	splash10-004j-7900000000-5b84500d4a34357e79b2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Benzoylanthranilic acid 40V, Negative-QTOF	splash10-004i-9100000000-112294cf47385bdf3fe7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Benzoylanthranilic acid 10V, Positive-QTOF	splash10-0a4i-0950000000-72ff69b981a930c9ec92	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Benzoylanthranilic acid 20V, Positive-QTOF	splash10-0a4i-0900000000-a287574e3ffb53c521fe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Benzoylanthranilic acid 40V, Positive-QTOF	splash10-0fi0-9500000000-5b0c47880e7d6b7282a0	2021-09-24	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

68482

PDB ID

Not Available

ChEBI ID

50037

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1584101

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for N-Benzoylanthranilic acid (HMDB0032175)

MOL for HMDB0032175 (N-Benzoylanthranilic acid)

3D MOL for HMDB0032175 (N-Benzoylanthranilic acid)

3D SDF for HMDB0032175 (N-Benzoylanthranilic acid)

3D-SDF for HMDB0032175 (N-Benzoylanthranilic acid)

PDB for HMDB0032175 (N-Benzoylanthranilic acid)

3D PDB for HMDB0032175 (N-Benzoylanthranilic acid)

SMILES for HMDB0032175 (N-Benzoylanthranilic acid)

INCHI for HMDB0032175 (N-Benzoylanthranilic acid)

Structure for HMDB0032175 (N-Benzoylanthranilic acid)

3D Structure for HMDB0032175 (N-Benzoylanthranilic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra