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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:15:11 UTC

Update Date

2021-09-26 23:02:50 UTC

HMDB ID

HMDB0251050

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Desmedipham

Description

Desmedipham belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids. Based on a literature review a small amount of articles have been published on Desmedipham. This compound has been identified in human blood as reported by (PMID: 31557052 ). Desmedipham is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Desmedipham 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

HMDB0251050
     RDKit          3D
Desmedipham
 38 39  0  0  0  0  0  0  0  0999 V2000
   -4.8260   -2.6750   -1.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117   -1.3709   -1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508   -1.5608   -0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1465   -0.5285    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891   -0.3050    1.9154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995    0.2858   -0.1304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396    1.3761    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944    2.4650    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389    3.5188    1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774    3.4663    1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    2.3724    1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561    2.4469    1.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068    1.4187    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088    0.8101    2.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    1.0184   -0.0075 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874   -0.0373   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844   -1.2762   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804   -2.3225   -1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334   -2.0961   -1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4512   -0.8740   -0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471    0.1731   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.3289    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2026   -3.1119   -2.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8488   -2.5323   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9270   -3.4070   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0217   -0.6127   -1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958   -1.0682   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727   -1.1093    2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600    2.4537    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188    4.3866    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308    4.3059    2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -0.1860    2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204   -1.4429   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -3.2989   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6107   -2.8890   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377   -0.7163   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153    1.1320   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128    0.4621    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 11 22  2  0
 22  7  1  0
 21 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  5 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 14 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
M  END


  Mrv0541 10151420142D          

 22 23  0  0  0  0            999 V2000
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 17 12  1  4  0  0  0
 17 16  2  0  0  0  0
 18 13  1  4  0  0  0
 18 15  2  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21  2  1  0  0  0  0
 21 15  1  0  0  0  0
 22 14  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251050

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(O)=NC1=CC(OC(O)=NC2=CC=CC=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)

> <INCHI_KEY>
WZJZMXBKUWKXTQ-UHFFFAOYSA-N

> <FORMULA>
C16H16N2O4

> <MOLECULAR_WEIGHT>
300.3092

> <EXACT_MASS>
300.11100701

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.641078525707933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-3-{[ethoxy(hydroxy)methylidene]amino}phenoxy-N-phenylmethanimidic acid

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
5.1238619

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.6707477087900537

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8684134105764945

> <JCHEM_PKA_STRONGEST_BASIC>
-2.686387994019719

> <JCHEM_POLAR_SURFACE_AREA>
83.64000000000001

> <JCHEM_REFRACTIVITY>
85.33650000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-3-{[ethoxy(hydroxy)methylidene]amino}phenoxy-N-phenylmethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251050
     RDKit          3D
Desmedipham
 38 39  0  0  0  0  0  0  0  0999 V2000
   -4.8260   -2.6750   -1.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117   -1.3709   -1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508   -1.5608   -0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1465   -0.5285    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891   -0.3050    1.9154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995    0.2858   -0.1304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396    1.3761    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944    2.4650    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389    3.5188    1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774    3.4663    1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    2.3724    1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561    2.4469    1.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068    1.4187    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088    0.8101    2.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    1.0184   -0.0075 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874   -0.0373   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844   -1.2762   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804   -2.3225   -1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334   -2.0961   -1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4512   -0.8740   -0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471    0.1731   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.3289    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2026   -3.1119   -2.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8488   -2.5323   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9270   -3.4070   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0217   -0.6127   -1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958   -1.0682   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727   -1.1093    2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600    2.4537    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188    4.3866    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308    4.3059    2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -0.1860    2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204   -1.4429   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -3.2989   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6107   -2.8890   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377   -0.7163   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153    1.1320   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128    0.4621    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 11 22  2  0
 22  7  1  0
 21 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  5 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 14 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
M  END

HEADER    PROTEIN                                 15-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-OCT-14         0                                  
HETATM    1  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000  15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000  13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       5.335  10.780   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      -1.334  13.090   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      -2.667  15.400   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.001  13.090   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   21                                                       
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3    8                                                       
CONECT    6    9   10                                                       
CONECT    7    4   12                                                       
CONECT    8    5   12                                                       
CONECT    9    6   13                                                       
CONECT   10    6   14                                                       
CONECT   11   13   14                                                       
CONECT   12    7    8   17                                                  
CONECT   13    9   11   18                                                  
CONECT   14   10   11   22                                                  
CONECT   15   18   19   21                                                  
CONECT   16   17   20   22                                                  
CONECT   17   12   16                                                       
CONECT   18   13   15                                                       
CONECT   19   15                                                            
CONECT   20   16                                                            
CONECT   21    2   15                                                       
CONECT   22   14   16                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0251050
HETATM    1  C1  UNL     1      -4.826  -2.675  -1.921  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.212  -1.371  -1.443  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.751  -1.561  -0.130  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.147  -0.529   0.546  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.289  -0.305   1.915  1.00  0.00           O  
HETATM    6  N1  UNL     1      -2.400   0.286  -0.130  1.00  0.00           N  
HETATM    7  C4  UNL     1      -1.740   1.376   0.486  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.494   2.465   0.865  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.839   3.519   1.463  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.477   3.466   1.667  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.307   2.372   1.291  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.656   2.447   1.552  1.00  0.00           O  
HETATM   13  C9  UNL     1       2.507   1.419   1.212  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.409   0.810   2.096  1.00  0.00           O  
HETATM   15  N2  UNL     1       2.440   1.018  -0.008  1.00  0.00           N  
HETATM   16  C10 UNL     1       3.287  -0.037  -0.429  1.00  0.00           C  
HETATM   17  C11 UNL     1       2.784  -1.276  -0.760  1.00  0.00           C  
HETATM   18  C12 UNL     1       3.580  -2.322  -1.173  1.00  0.00           C  
HETATM   19  C13 UNL     1       4.933  -2.096  -1.250  1.00  0.00           C  
HETATM   20  C14 UNL     1       5.451  -0.874  -0.926  1.00  0.00           C  
HETATM   21  C15 UNL     1       4.647   0.173  -0.512  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.357   1.329   0.696  1.00  0.00           C  
HETATM   23  H1  UNL     1      -4.203  -3.112  -2.715  1.00  0.00           H  
HETATM   24  H2  UNL     1      -5.849  -2.532  -2.327  1.00  0.00           H  
HETATM   25  H3  UNL     1      -4.927  -3.407  -1.072  1.00  0.00           H  
HETATM   26  H4  UNL     1      -5.022  -0.613  -1.464  1.00  0.00           H  
HETATM   27  H5  UNL     1      -3.396  -1.068  -2.131  1.00  0.00           H  
HETATM   28  H6  UNL     1      -3.073  -1.109   2.513  1.00  0.00           H  
HETATM   29  H7  UNL     1      -3.560   2.454   0.681  1.00  0.00           H  
HETATM   30  H8  UNL     1      -2.419   4.387   1.769  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.031   4.306   2.142  1.00  0.00           H  
HETATM   32  H10 UNL     1       3.533  -0.186   2.069  1.00  0.00           H  
HETATM   33  H11 UNL     1       1.720  -1.443  -0.696  1.00  0.00           H  
HETATM   34  H12 UNL     1       3.215  -3.299  -1.438  1.00  0.00           H  
HETATM   35  H13 UNL     1       5.611  -2.889  -1.571  1.00  0.00           H  
HETATM   36  H14 UNL     1       6.538  -0.716  -0.995  1.00  0.00           H  
HETATM   37  H15 UNL     1       5.115   1.132  -0.264  1.00  0.00           H  
HETATM   38  H16 UNL     1       0.213   0.462   0.394  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4
CONECT    4    5    6    6
CONECT    5   28
CONECT    6    7
CONECT    7    8    8   22
CONECT    8    9   29
CONECT    9   10   10   30
CONECT   10   11   31
CONECT   11   12   22   22
CONECT   12   13
CONECT   13   14   15   15
CONECT   14   32
CONECT   15   16
CONECT   16   17   17   21
CONECT   17   18   33
CONECT   18   19   19   34
CONECT   19   20   35
CONECT   20   21   21   36
CONECT   21   37
CONECT   22   38
END

HMDB0251050
     RDKit          3D
Desmedipham
 38 39  0  0  0  0  0  0  0  0999 V2000
   -4.8260   -2.6750   -1.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117   -1.3709   -1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508   -1.5608   -0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1465   -0.5285    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891   -0.3050    1.9154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995    0.2858   -0.1304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396    1.3761    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944    2.4650    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389    3.5188    1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774    3.4663    1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    2.3724    1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561    2.4469    1.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068    1.4187    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088    0.8101    2.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    1.0184   -0.0075 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874   -0.0373   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844   -1.2762   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804   -2.3225   -1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334   -2.0961   -1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4512   -0.8740   -0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471    0.1731   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.3289    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2026   -3.1119   -2.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8488   -2.5323   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9270   -3.4070   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0217   -0.6127   -1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958   -1.0682   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727   -1.1093    2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600    2.4537    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188    4.3866    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308    4.3059    2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -0.1860    2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204   -1.4429   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -3.2989   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6107   -2.8890   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377   -0.7163   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153    1.1320   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128    0.4621    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 11 22  2  0
 22  7  1  0
 21 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  5 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 14 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[(Ethoxycarbonyl)amino]phenyl phenylcarbamate	ChEBI
3-Ethoxycarbonylaminophenyl-N-phenylcarbamate	ChEBI
Ethyl 3'-phenylcarbamoyloxycarbanilate	ChEBI
3-[(Ethoxycarbonyl)amino]phenyl phenylcarbamic acid	Generator
3-Ethoxycarbonylaminophenyl-N-phenylcarbamic acid	Generator
Ethyl 3'-phenylcarbamoyloxycarbanilic acid	Generator
Ethyl m-hydroxycarbanilate carbanilate	MeSH

Chemical Formula

C₁₆H₁₆N₂O₄

Average Molecular Weight

300.3092

Monoisotopic Molecular Weight

300.11100701

IUPAC Name

1-3-{[ethoxy(hydroxy)methylidene]amino}phenoxy-N-phenylmethanimidic acid

Traditional Name

1-3-{[ethoxy(hydroxy)methylidene]amino}phenoxy-N-phenylmethanimidic acid

CAS Registry Number

Not Available

SMILES

CCOC(O)=NC1=CC(OC(O)=NC2=CC=CC=C2)=CC=C1

InChI Identifier

InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)

InChI Key

WZJZMXBKUWKXTQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylcarbamic acid esters

Direct Parent

Phenylcarbamic acid esters

Alternative Parents

Substituents

Phenylcarbamic acid ester
Phenoxy compound
Carbamic acid ester
Carbonic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

carbamate ester (CHEBI:81733 )
Carbanilate herbicides (C18417 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0251050)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Metabolic Pathways (HMDB: HMDB0251050)

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	2.54	ALOGPS
logP	5.12	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.87	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.64 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	85.34 m³·mol⁻¹	ChemAxon
Polarizability	30.64 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	169.898	30932474
DeepCCS	[M-H]-	167.54	30932474
DeepCCS	[M-2H]-	200.426	30932474
DeepCCS	[M+Na]+	175.991	30932474
AllCCS	[M+H]+	169.5	32859911
AllCCS	[M+H-H2O]+	166.2	32859911
AllCCS	[M+NH4]+	172.6	32859911
AllCCS	[M+Na]+	173.5	32859911
AllCCS	[M-H]-	172.8	32859911
AllCCS	[M+Na-2H]-	172.3	32859911
AllCCS	[M+HCOO]-	171.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Desmedipham	CCOC(O)=NC1=CC(OC(O)=NC2=CC=CC=C2)=CC=C1	3307.7	Standard polar	33892256
Desmedipham	CCOC(O)=NC1=CC(OC(O)=NC2=CC=CC=C2)=CC=C1	2632.9	Standard non polar	33892256
Desmedipham	CCOC(O)=NC1=CC(OC(O)=NC2=CC=CC=C2)=CC=C1	2583.2	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 - Desmedipham GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-9740000000-2702126f25a7d0cb78b2	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desmedipham GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desmedipham GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desmedipham GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desmedipham GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desmedipham GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desmedipham GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desmedipham GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-015c-9600000000-48cec14e9ec64efc8aef	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmedipham 75V, Positive-QTOF	splash10-052r-1900000000-b610210faee8649eb07f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmedipham 60V, Positive-QTOF	splash10-000i-0900000000-2dcd41b8d9232793c063	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmedipham 90V, Positive-QTOF	splash10-0ckl-5900000000-786d0a4094b1cba4c088	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmedipham 35V, Positive-QTOF	splash10-001i-0900000000-a3ca580c70151c9bdb61	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmedipham 75V, Positive-QTOF	splash10-052r-2900000000-d3bee578fcce94a7ab89	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmedipham 90V, Positive-QTOF	splash10-0awl-7900000000-50b0cf4dd752afa5d83c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmedipham 60V, Positive-QTOF	splash10-000i-0900000000-93720309f9355a86ea96	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmedipham 50V, Positive-QTOF	splash10-000i-0900000000-5415a4e00c88da4b6140	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmedipham 45V, Positive-QTOF	splash10-000i-0900000000-5605cff5c4e1feb31f80	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmedipham 20V, Positive-QTOF	splash10-0f80-0900000000-26d4dbcd4361aa31785d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmedipham 10V, Positive-QTOF	splash10-001i-0900000000-aeb44cefc56eb2417344	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmedipham 35V, Positive-QTOF	splash10-001i-0900000000-d458abc9e0cf96116d32	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmedipham 30V, Positive-QTOF	splash10-0f80-0900000000-05609d2d4478c145a1f2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmedipham 30V, Positive-QTOF	splash10-000i-0900000000-79e5d139dd99f808cb99	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmedipham 40V, Positive-QTOF	splash10-000i-0900000000-d4149a9c99c193be95fa	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmedipham 15V, Positive-QTOF	splash10-001r-0900000000-a5e6c8b2202915651100	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmedipham 30V, Positive-QTOF	splash10-0f79-0900000000-421678d6ccd8bd3552f1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmedipham 45V, Positive-QTOF	splash10-000i-0900000000-b9557bc3f57d4f124b8b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmedipham 15V, Positive-QTOF	splash10-001r-0900000000-6f432c97470339974197	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desmedipham 10V, Positive-QTOF	splash10-0f89-4943000000-3fd4093da639e3680508	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desmedipham 20V, Positive-QTOF	splash10-002f-8960000000-c26de169b4253bbc54aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desmedipham 40V, Positive-QTOF	splash10-02fx-9520000000-a315f8835bc4cbb1219c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desmedipham 10V, Negative-QTOF	splash10-0uxr-3690000000-a9d14dbb5e775161c3f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desmedipham 20V, Negative-QTOF	splash10-0gbc-5960000000-48147b8c2835b8e0a2ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desmedipham 40V, Negative-QTOF	splash10-0006-9610000000-13b3f0753c692c69e05b	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

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

23133

KEGG Compound ID

C18417

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24743

PDB ID

Not Available

ChEBI ID

81733

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1332631

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 Desmedipham (HMDB0251050)

MOL for HMDB0251050 (Desmedipham)

3D MOL for HMDB0251050 (Desmedipham)

3D SDF for HMDB0251050 (Desmedipham)

3D-SDF for HMDB0251050 (Desmedipham)

PDB for HMDB0251050 (Desmedipham)

3D PDB for HMDB0251050 (Desmedipham)

SMILES for HMDB0251050 (Desmedipham)

INCHI for HMDB0251050 (Desmedipham)

Structure for HMDB0251050 (Desmedipham)

3D Structure for HMDB0251050 (Desmedipham)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra