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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:49:02 UTC

Update Date

2021-09-26 23:03:28 UTC

HMDB ID

HMDB0251458

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Diphenylhydantoic acid

Description

Diphenylhydantoic acid, also known as DPHA, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on Diphenylhydantoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diphenylhydantoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diphenylhydantoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0251458
     RDKit          3D
Diphenylhydantoic acid
 34 35  0  0  0  0  0  0  0  0999 V2000
    0.5265    2.9999    2.7319 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246    2.2759    1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980    2.4155    0.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686    1.4034    1.0453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093    0.6355   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238    1.5449   -1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602    2.8111   -1.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089    1.1699   -2.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -0.2767   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146   -0.5074    1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866   -1.3385    1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634   -1.9909    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349   -1.7822   -0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394   -0.9317   -1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494   -0.1465   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134   -1.1768    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8848   -1.8588    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6963   -1.5406   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408   -0.5149   -1.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619    0.1695   -1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742    3.9248    2.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873    2.6249    3.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502    1.3106    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969    1.4480   -3.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963   -0.0296    2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984   -1.4957    2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1142   -2.6499    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -2.2492   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   -0.7925   -2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566   -1.4123    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777   -2.6615    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6142   -2.0959   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438   -0.2423   -2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220    0.9600   -2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  5 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14  9  1  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  8 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
M  END


  Mrv1652309112110492D          

 20 21  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    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 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    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
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515   -2.7589    0.0000 N   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251458

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)NC(C(O)=O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2O3/c16-14(20)17-15(13(18)19,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,18,19)(H3,16,17,20)

> <INCHI_KEY>
UESCARMREGSPTP-UHFFFAOYSA-N

> <FORMULA>
C15H14N2O3

> <MOLECULAR_WEIGHT>
270.288

> <EXACT_MASS>
270.100442319

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
27.072256118016004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(carbamoylamino)-2,2-diphenylacetic acid

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.9359663606666666

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.9767830417588

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7002400140983362

> <JCHEM_PKA_STRONGEST_BASIC>
-2.911824810782525

> <JCHEM_POLAR_SURFACE_AREA>
92.42

> <JCHEM_REFRACTIVITY>
73.26010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(carbamoylamino)diphenylacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251458
     RDKit          3D
Diphenylhydantoic acid
 34 35  0  0  0  0  0  0  0  0999 V2000
    0.5265    2.9999    2.7319 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246    2.2759    1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980    2.4155    0.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686    1.4034    1.0453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093    0.6355   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238    1.5449   -1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602    2.8111   -1.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089    1.1699   -2.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -0.2767   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146   -0.5074    1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866   -1.3385    1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634   -1.9909    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349   -1.7822   -0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394   -0.9317   -1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494   -0.1465   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134   -1.1768    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8848   -1.8588    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6963   -1.5406   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408   -0.5149   -1.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619    0.1695   -1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742    3.9248    2.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873    2.6249    3.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502    1.3106    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969    1.4480   -3.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963   -0.0296    2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984   -1.4957    2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1142   -2.6499    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -2.2492   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   -0.7925   -2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566   -1.4123    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777   -2.6615    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6142   -2.0959   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438   -0.2423   -2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220    0.9600   -2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  5 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14  9  1  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  8 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -6.160   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       0.000   0.000   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       1.334   2.310   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       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.874  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.644  -3.644   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.644  -0.976   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      -0.206  -2.310   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.976  -3.644   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.516  -3.644   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      -0.656  -5.150   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   14   17                                             
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    7   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    7   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0251458
HETATM    1  N1  UNL     1       0.526   3.000   2.732  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.725   2.276   1.538  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.798   2.416   0.914  1.00  0.00           O  
HETATM    4  N2  UNL     1      -0.269   1.403   1.045  1.00  0.00           N  
HETATM    5  C2  UNL     1      -0.109   0.635  -0.185  1.00  0.00           C  
HETATM    6  C3  UNL     1       0.124   1.545  -1.329  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.160   2.811  -1.103  1.00  0.00           O  
HETATM    8  O3  UNL     1       0.309   1.170  -2.634  1.00  0.00           O  
HETATM    9  C4  UNL     1       1.057  -0.277  -0.058  1.00  0.00           C  
HETATM   10  C5  UNL     1       1.615  -0.507   1.190  1.00  0.00           C  
HETATM   11  C6  UNL     1       2.687  -1.338   1.374  1.00  0.00           C  
HETATM   12  C7  UNL     1       3.263  -1.991   0.302  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.735  -1.782  -0.934  1.00  0.00           C  
HETATM   14  C9  UNL     1       1.639  -0.932  -1.114  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.349  -0.146  -0.402  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.713  -1.177   0.437  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.885  -1.859   0.184  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.696  -1.541  -0.878  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.341  -0.515  -1.718  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.162   0.170  -1.461  1.00  0.00           C  
HETATM   21  H1  UNL     1       0.974   3.925   2.912  1.00  0.00           H  
HETATM   22  H2  UNL     1      -0.087   2.625   3.488  1.00  0.00           H  
HETATM   23  H3  UNL     1      -1.150   1.311   1.591  1.00  0.00           H  
HETATM   24  H4  UNL     1       1.097   1.448  -3.207  1.00  0.00           H  
HETATM   25  H5  UNL     1       1.196  -0.030   2.049  1.00  0.00           H  
HETATM   26  H6  UNL     1       3.098  -1.496   2.368  1.00  0.00           H  
HETATM   27  H7  UNL     1       4.114  -2.650   0.449  1.00  0.00           H  
HETATM   28  H8  UNL     1       3.122  -2.249  -1.821  1.00  0.00           H  
HETATM   29  H9  UNL     1       1.237  -0.793  -2.099  1.00  0.00           H  
HETATM   30  H10 UNL     1      -1.057  -1.412   1.272  1.00  0.00           H  
HETATM   31  H11 UNL     1      -3.178  -2.661   0.829  1.00  0.00           H  
HETATM   32  H12 UNL     1      -4.614  -2.096  -1.052  1.00  0.00           H  
HETATM   33  H13 UNL     1      -3.944  -0.242  -2.548  1.00  0.00           H  
HETATM   34  H14 UNL     1      -1.922   0.960  -2.131  1.00  0.00           H  
CONECT    1    2   21   22
CONECT    2    3    3    4
CONECT    4    5   23
CONECT    5    6    9   15
CONECT    6    7    7    8
CONECT    8   24
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   29
CONECT   15   16   16   20
CONECT   16   17   30
CONECT   17   18   18   31
CONECT   18   19   32
CONECT   19   20   20   33
CONECT   20   34
END

HMDB0251458
     RDKit          3D
Diphenylhydantoic acid
 34 35  0  0  0  0  0  0  0  0999 V2000
    0.5265    2.9999    2.7319 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246    2.2759    1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980    2.4155    0.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686    1.4034    1.0453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093    0.6355   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238    1.5449   -1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602    2.8111   -1.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089    1.1699   -2.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -0.2767   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146   -0.5074    1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866   -1.3385    1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634   -1.9909    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349   -1.7822   -0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394   -0.9317   -1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494   -0.1465   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134   -1.1768    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8848   -1.8588    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6963   -1.5406   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408   -0.5149   -1.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619    0.1695   -1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742    3.9248    2.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873    2.6249    3.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502    1.3106    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969    1.4480   -3.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963   -0.0296    2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984   -1.4957    2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1142   -2.6499    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -2.2492   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   -0.7925   -2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566   -1.4123    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777   -2.6615    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6142   -2.0959   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438   -0.2423   -2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220    0.9600   -2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  5 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14  9  1  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  8 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Diphenylhydantoate	Generator
DPHA	MeSH

Chemical Formula

C₁₅H₁₄N₂O₃

Average Molecular Weight

270.288

Monoisotopic Molecular Weight

270.100442319

IUPAC Name

2-(carbamoylamino)-2,2-diphenylacetic acid

Traditional Name

(carbamoylamino)diphenylacetic acid

CAS Registry Number

Not Available

SMILES

NC(=O)NC(C(O)=O)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C15H14N2O3/c16-14(20)17-15(13(18)19,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,18,19)(H3,16,17,20)

InChI Key

UESCARMREGSPTP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
N-carbamoyl-alpha-amino acid
N-carbamoyl-alpha-amino acid or derivatives
Alpha-amino acid or derivatives
Carbonic acid derivative
Urea
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	1.53	ALOGPS
logP	1.94	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.7	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	73.26 m³·mol⁻¹	ChemAxon
Polarizability	27.07 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
DeepCCS	[M+H]+	157.921	30932474
DeepCCS	[M-H]-	155.563	30932474
DeepCCS	[M-2H]-	188.492	30932474
DeepCCS	[M+Na]+	164.014	30932474
AllCCS	[M+H]+	161.7	32859911
AllCCS	[M+H-H2O]+	158.2	32859911
AllCCS	[M+NH4]+	164.9	32859911
AllCCS	[M+Na]+	165.8	32859911
AllCCS	[M-H]-	160.5	32859911
AllCCS	[M+Na-2H]-	160.0	32859911
AllCCS	[M+HCOO]-	159.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diphenylhydantoic acid	NC(=O)NC(C(O)=O)(C1=CC=CC=C1)C1=CC=CC=C1	3519.5	Standard polar	33892256
Diphenylhydantoic acid	NC(=O)NC(C(O)=O)(C1=CC=CC=C1)C1=CC=CC=C1	2302.1	Standard non polar	33892256
Diphenylhydantoic acid	NC(=O)NC(C(O)=O)(C1=CC=CC=C1)C1=CC=CC=C1	2514.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Diphenylhydantoic acid,2TMS,isomer #1	C[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	2479.8	Semi standard non polar	33892256
Diphenylhydantoic acid,2TMS,isomer #1	C[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	2171.3	Standard non polar	33892256
Diphenylhydantoic acid,2TMS,isomer #1	C[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	3164.2	Standard polar	33892256
Diphenylhydantoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(C1=CC=CC=C1)(C1=CC=CC=C1)N(C(N)=O)[Si](C)(C)C	2274.1	Semi standard non polar	33892256
Diphenylhydantoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(C1=CC=CC=C1)(C1=CC=CC=C1)N(C(N)=O)[Si](C)(C)C	2228.7	Standard non polar	33892256
Diphenylhydantoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(C1=CC=CC=C1)(C1=CC=CC=C1)N(C(N)=O)[Si](C)(C)C	3425.2	Standard polar	33892256
Diphenylhydantoic acid,2TMS,isomer #3	C[Si](C)(C)N(C(=O)NC(C(=O)O)(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	2489.6	Semi standard non polar	33892256
Diphenylhydantoic acid,2TMS,isomer #3	C[Si](C)(C)N(C(=O)NC(C(=O)O)(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	2331.1	Standard non polar	33892256
Diphenylhydantoic acid,2TMS,isomer #3	C[Si](C)(C)N(C(=O)NC(C(=O)O)(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	3278.0	Standard polar	33892256
Diphenylhydantoic acid,2TMS,isomer #4	C[Si](C)(C)NC(=O)N(C(C(=O)O)(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	2398.1	Semi standard non polar	33892256
Diphenylhydantoic acid,2TMS,isomer #4	C[Si](C)(C)NC(=O)N(C(C(=O)O)(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	2304.6	Standard non polar	33892256
Diphenylhydantoic acid,2TMS,isomer #4	C[Si](C)(C)NC(=O)N(C(C(=O)O)(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	3191.5	Standard polar	33892256
Diphenylhydantoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	2476.7	Semi standard non polar	33892256
Diphenylhydantoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	2291.8	Standard non polar	33892256
Diphenylhydantoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	2986.9	Standard polar	33892256
Diphenylhydantoic acid,3TMS,isomer #2	C[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	2393.6	Semi standard non polar	33892256
Diphenylhydantoic acid,3TMS,isomer #2	C[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	2304.9	Standard non polar	33892256
Diphenylhydantoic acid,3TMS,isomer #2	C[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C	2927.4	Standard polar	33892256
Diphenylhydantoic acid,3TMS,isomer #3	C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C(=O)O)(C1=CC=CC=C1)C1=CC=CC=C1	2467.9	Semi standard non polar	33892256
Diphenylhydantoic acid,3TMS,isomer #3	C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C(=O)O)(C1=CC=CC=C1)C1=CC=CC=C1	2497.4	Standard non polar	33892256
Diphenylhydantoic acid,3TMS,isomer #3	C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C(=O)O)(C1=CC=CC=C1)C1=CC=CC=C1	2923.8	Standard polar	33892256
Diphenylhydantoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(C1=CC=CC=C1)(C1=CC=CC=C1)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2477.9	Semi standard non polar	33892256
Diphenylhydantoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(C1=CC=CC=C1)(C1=CC=CC=C1)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2531.8	Standard non polar	33892256
Diphenylhydantoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(C1=CC=CC=C1)(C1=CC=CC=C1)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2739.9	Standard polar	33892256
Diphenylhydantoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	2902.9	Semi standard non polar	33892256
Diphenylhydantoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	2581.5	Standard non polar	33892256
Diphenylhydantoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	3257.0	Standard polar	33892256
Diphenylhydantoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC=CC=C1)(C1=CC=CC=C1)N(C(N)=O)[Si](C)(C)C(C)(C)C	2764.1	Semi standard non polar	33892256
Diphenylhydantoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC=CC=C1)(C1=CC=CC=C1)N(C(N)=O)[Si](C)(C)C(C)(C)C	2620.1	Standard non polar	33892256
Diphenylhydantoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC=CC=C1)(C1=CC=CC=C1)N(C(N)=O)[Si](C)(C)C(C)(C)C	3508.4	Standard polar	33892256
Diphenylhydantoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)NC(C(=O)O)(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3012.7	Semi standard non polar	33892256
Diphenylhydantoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)NC(C(=O)O)(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2703.5	Standard non polar	33892256
Diphenylhydantoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)NC(C(=O)O)(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3288.1	Standard polar	33892256
Diphenylhydantoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)O)(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2867.9	Semi standard non polar	33892256
Diphenylhydantoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)O)(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2668.9	Standard non polar	33892256
Diphenylhydantoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)O)(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3262.7	Standard polar	33892256
Diphenylhydantoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	3136.1	Semi standard non polar	33892256
Diphenylhydantoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	2902.1	Standard non polar	33892256
Diphenylhydantoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	3137.6	Standard polar	33892256
Diphenylhydantoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3009.9	Semi standard non polar	33892256
Diphenylhydantoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2865.5	Standard non polar	33892256
Diphenylhydantoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3141.3	Standard polar	33892256
Diphenylhydantoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(=O)O)(C1=CC=CC=C1)C1=CC=CC=C1	3190.9	Semi standard non polar	33892256
Diphenylhydantoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(=O)O)(C1=CC=CC=C1)C1=CC=CC=C1	2975.9	Standard non polar	33892256
Diphenylhydantoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(=O)O)(C1=CC=CC=C1)C1=CC=CC=C1	3114.1	Standard polar	33892256
Diphenylhydantoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC=CC=C1)(C1=CC=CC=C1)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3317.2	Semi standard non polar	33892256
Diphenylhydantoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC=CC=C1)(C1=CC=CC=C1)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3190.4	Standard non polar	33892256
Diphenylhydantoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC=CC=C1)(C1=CC=CC=C1)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3041.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Diphenylhydantoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-004j-6970000000-9fe2c01aaadb6f8f49a4	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diphenylhydantoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diphenylhydantoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diphenylhydantoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diphenylhydantoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diphenylhydantoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diphenylhydantoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diphenylhydantoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	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 - Diphenylhydantoic acid 10V, Positive-QTOF	splash10-03di-0090000000-6dad47103225bbde8122	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenylhydantoic acid 20V, Positive-QTOF	splash10-03di-0490000000-305e11ab681822795a77	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenylhydantoic acid 40V, Positive-QTOF	splash10-017i-3920000000-0630bb6af04cc0514f72	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenylhydantoic acid 10V, Negative-QTOF	splash10-056r-0290000000-7b4d126ebf3f1bb12c7e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenylhydantoic acid 20V, Negative-QTOF	splash10-001i-1910000000-9ce525d1985513188719	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenylhydantoic acid 40V, Negative-QTOF	splash10-001i-0900000000-b4dba4f2e3113876d67c	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

118642

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134613

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Diphenylhydantoic acid (HMDB0251458)

MOL for HMDB0251458 (Diphenylhydantoic acid)

3D MOL for HMDB0251458 (Diphenylhydantoic acid)

3D SDF for HMDB0251458 (Diphenylhydantoic acid)

3D-SDF for HMDB0251458 (Diphenylhydantoic acid)

PDB for HMDB0251458 (Diphenylhydantoic acid)

3D PDB for HMDB0251458 (Diphenylhydantoic acid)

SMILES for HMDB0251458 (Diphenylhydantoic acid)

INCHI for HMDB0251458 (Diphenylhydantoic acid)

Structure for HMDB0251458 (Diphenylhydantoic acid)

3D Structure for HMDB0251458 (Diphenylhydantoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra