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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:00:43 UTC

Update Date

2021-09-26 23:08:44 UTC

HMDB ID

HMDB0254629

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methyldymron

Description

Methyldymron belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Methyldymron is a strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyldymron is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyldymron 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

HMDB0254629
     RDKit          3D
Methyldymron
 40 41  0  0  0  0  0  0  0  0999 V2000
    1.4019    1.9060   -0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985    0.7523   -0.0765 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504    0.0311    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1023   -0.0944    1.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720   -0.5042   -0.6252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -1.2698   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   -2.0772   -1.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494   -2.2230    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909   -0.3376   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    0.9980   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5978    1.8781   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188    1.3769    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8337    0.0484    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771   -0.7730    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228    0.5135    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740   -0.7334    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7626   -0.9706    0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    0.1136    1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0313    1.3928    1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331    1.6126    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130    1.5366   -1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    2.2677   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283    2.6351   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318    0.6670    2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -2.8461   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125   -1.3761   -2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504   -2.5530   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -1.6757    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222   -3.0236    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355   -2.6406    0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    1.3448   -1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4731    2.9094   -0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5614    2.0193    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7328   -0.3492    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100   -1.8207    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760   -1.5987    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539   -1.9974    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5603   -0.0072    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6237    2.2769    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2820    2.5918    0.6266 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
  3  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2 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
  1 23  1  0
  4 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
M  END

  Mrv1572004191602132D          

 20 21  0  0  0  0            999 V2000
    2.2539    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    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
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 14  1  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  4  0  0  0
 19  3  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254629

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O/c1-17(2,14-10-6-4-7-11-14)18-16(20)19(3)15-12-8-5-9-13-15/h4-13H,1-3H3,(H,18,20)

> <INCHI_KEY>
FMINYZXVCTYSNY-UHFFFAOYSA-N

> <FORMULA>
C17H20N2O

> <MOLECULAR_WEIGHT>
268.36

> <EXACT_MASS>
268.157563272

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.176655367612796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-N-phenyl-N'-(2-phenylpropan-2-yl)carbamimidic acid

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
4.289791681808118

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.8195404992954245

> <JCHEM_PKA_STRONGEST_BASIC>
4.170415314915684

> <JCHEM_POLAR_SURFACE_AREA>
35.83

> <JCHEM_REFRACTIVITY>
82.9205

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-N-phenyl-N'-(2-phenylpropan-2-yl)carbamimidic acid

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0254629
     RDKit          3D
Methyldymron
 40 41  0  0  0  0  0  0  0  0999 V2000
    1.4019    1.9060   -0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985    0.7523   -0.0765 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504    0.0311    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1023   -0.0944    1.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720   -0.5042   -0.6252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -1.2698   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   -2.0772   -1.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494   -2.2230    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909   -0.3376   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    0.9980   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5978    1.8781   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188    1.3769    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8337    0.0484    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771   -0.7730    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228    0.5135    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740   -0.7334    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7626   -0.9706    0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    0.1136    1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0313    1.3928    1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331    1.6126    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130    1.5366   -1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    2.2677   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283    2.6351   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318    0.6670    2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -2.8461   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125   -1.3761   -2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504   -2.5530   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -1.6757    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222   -3.0236    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355   -2.6406    0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    1.3448   -1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4731    2.9094   -0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5614    2.0193    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7328   -0.3492    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100   -1.8207    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760   -1.5987    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539   -1.9974    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5603   -0.0072    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6237    2.2769    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2820    2.5918    0.6266 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
  3  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2 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
  1 23  1  0
  4 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       4.207  12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.127  12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000  16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  18.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  19.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  16.940   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  16.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.667  13.860   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       1.334  16.170   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      -0.000  13.860   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   19                                                            
CONECT    4    6    7                                                       
CONECT    5    8    9                                                       
CONECT    6    4   10                                                       
CONECT    7    4   11                                                       
CONECT    8    5   12                                                       
CONECT    9    5   13                                                       
CONECT   10    6   14                                                       
CONECT   11    7   14                                                       
CONECT   12    8   15                                                       
CONECT   13    9   15                                                       
CONECT   14   10   11   17                                                  
CONECT   15   12   13   19                                                  
CONECT   16   18   19   20                                                  
CONECT   17    1    2   14   18                                             
CONECT   18   16   17                                                       
CONECT   19    3   15   16                                                  
CONECT   20   16                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0254629
HETATM    1  C1  UNL     1       1.402   1.906  -0.979  1.00  0.00           C  
HETATM    2  N1  UNL     1       1.599   0.752  -0.077  1.00  0.00           N  
HETATM    3  C2  UNL     1       0.450   0.031   0.273  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.102  -0.094   1.608  1.00  0.00           O  
HETATM    5  N2  UNL     1      -0.272  -0.504  -0.625  1.00  0.00           N  
HETATM    6  C3  UNL     1      -1.459  -1.270  -0.467  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.648  -2.077  -1.718  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.349  -2.223   0.718  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.591  -0.338  -0.232  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.549   0.998  -0.565  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.598   1.878  -0.332  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.719   1.377   0.248  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.834   0.048   0.605  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.777  -0.773   0.361  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.923   0.514   0.353  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.474  -0.733   0.454  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.763  -0.971   0.888  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.542   0.114   1.245  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.031   1.393   1.162  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.733   1.613   0.724  1.00  0.00           C  
HETATM   21  H1  UNL     1       0.713   1.537  -1.799  1.00  0.00           H  
HETATM   22  H2  UNL     1       2.347   2.268  -1.378  1.00  0.00           H  
HETATM   23  H3  UNL     1       0.828   2.635  -0.406  1.00  0.00           H  
HETATM   24  H4  UNL     1      -0.432   0.667   2.037  1.00  0.00           H  
HETATM   25  H5  UNL     1      -2.418  -2.846  -1.645  1.00  0.00           H  
HETATM   26  H6  UNL     1      -1.813  -1.376  -2.567  1.00  0.00           H  
HETATM   27  H7  UNL     1      -0.650  -2.553  -1.935  1.00  0.00           H  
HETATM   28  H8  UNL     1      -1.608  -1.676   1.650  1.00  0.00           H  
HETATM   29  H9  UNL     1      -2.122  -3.024   0.611  1.00  0.00           H  
HETATM   30  H10 UNL     1      -0.336  -2.641   0.768  1.00  0.00           H  
HETATM   31  H11 UNL     1      -1.652   1.345  -1.045  1.00  0.00           H  
HETATM   32  H12 UNL     1      -3.473   2.909  -0.609  1.00  0.00           H  
HETATM   33  H13 UNL     1      -5.561   2.019   0.451  1.00  0.00           H  
HETATM   34  H14 UNL     1      -5.733  -0.349   1.052  1.00  0.00           H  
HETATM   35  H15 UNL     1      -3.810  -1.821   0.646  1.00  0.00           H  
HETATM   36  H16 UNL     1       2.876  -1.599   0.190  1.00  0.00           H  
HETATM   37  H17 UNL     1       5.154  -1.997   0.936  1.00  0.00           H  
HETATM   38  H18 UNL     1       6.560  -0.007   1.593  1.00  0.00           H  
HETATM   39  H19 UNL     1       5.624   2.277   1.435  1.00  0.00           H  
HETATM   40  H20 UNL     1       3.282   2.592   0.627  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   15
CONECT    3    4    5    5
CONECT    4   24
CONECT    5    6
CONECT    6    7    8    9
CONECT    7   25   26   27
CONECT    8   28   29   30
CONECT    9   10   10   14
CONECT   10   11   31
CONECT   11   12   12   32
CONECT   12   13   33
CONECT   13   14   14   34
CONECT   14   35
CONECT   15   16   16   20
CONECT   16   17   36
CONECT   17   18   18   37
CONECT   18   19   38
CONECT   19   20   20   39
CONECT   20   40
END

HMDB0254629
     RDKit          3D
Methyldymron
 40 41  0  0  0  0  0  0  0  0999 V2000
    1.4019    1.9060   -0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985    0.7523   -0.0765 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504    0.0311    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1023   -0.0944    1.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720   -0.5042   -0.6252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -1.2698   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   -2.0772   -1.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494   -2.2230    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909   -0.3376   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    0.9980   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5978    1.8781   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188    1.3769    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8337    0.0484    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771   -0.7730    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228    0.5135    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740   -0.7334    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7626   -0.9706    0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    0.1136    1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0313    1.3928    1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331    1.6126    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130    1.5366   -1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    2.2677   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283    2.6351   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318    0.6670    2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -2.8461   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125   -1.3761   -2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504   -2.5530   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -1.6757    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222   -3.0236    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355   -2.6406    0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    1.3448   -1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4731    2.9094   -0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5614    2.0193    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7328   -0.3492    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100   -1.8207    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760   -1.5987    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539   -1.9974    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5603   -0.0072    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6237    2.2769    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2820    2.5918    0.6266 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
  3  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2 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
  1 23  1  0
  4 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Methyl-N-phenyl-n'-(2-phenylpropan-2-yl)carbamimidate	Generator

Chemical Formula

C₁₇H₂₀N₂O

Average Molecular Weight

268.36

Monoisotopic Molecular Weight

268.157563272

IUPAC Name

N-methyl-N-phenyl-N'-(2-phenylpropan-2-yl)carbamimidic acid

Traditional Name

N-methyl-N-phenyl-N'-(2-phenylpropan-2-yl)carbamimidic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C17H20N2O/c1-17(2,14-10-6-4-7-11-14)18-16(20)19(3)15-12-8-5-9-13-15/h4-13H,1-3H3,(H,18,20)

InChI Key

FMINYZXVCTYSNY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Isourea
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

ureas (CHEBI:81963 )
Phenylurea herbicides (C18792 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	3.98	ALOGPS
logP	4.29	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	5.82	ChemAxon
pKa (Strongest Basic)	4.17	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	35.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	82.92 m³·mol⁻¹	ChemAxon
Polarizability	30.18 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	163.948	30932474
DeepCCS	[M-H]-	161.59	30932474
DeepCCS	[M-2H]-	194.476	30932474
DeepCCS	[M+Na]+	170.041	30932474
AllCCS	[M+H]+	164.0	32859911
AllCCS	[M+H-H2O]+	160.2	32859911
AllCCS	[M+NH4]+	167.5	32859911
AllCCS	[M+Na]+	168.5	32859911
AllCCS	[M-H]-	170.4	32859911
AllCCS	[M+Na-2H]-	170.2	32859911
AllCCS	[M+HCOO]-	170.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyldymron	CN(C(O)=NC(C)(C)C1=CC=CC=C1)C1=CC=CC=C1	2705.2	Standard polar	33892256
Methyldymron	CN(C(O)=NC(C)(C)C1=CC=CC=C1)C1=CC=CC=C1	2033.3	Standard non polar	33892256
Methyldymron	CN(C(O)=NC(C)(C)C1=CC=CC=C1)C1=CC=CC=C1	2072.5	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 - Methyldymron GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pvi-1910000000-a651f6b3c275d1164164	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyldymron GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyldymron GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyldymron GC-MS (TBDMS_1_1) - 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 - Methyldymron 10V, Positive-QTOF	splash10-014i-0390000000-49974f68386b9d1dea71	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyldymron 20V, Positive-QTOF	splash10-0a4i-1910000000-5a62d63050f8e08f2b56	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyldymron 40V, Positive-QTOF	splash10-052f-9600000000-25990387c64be279db3f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyldymron 10V, Negative-QTOF	splash10-014i-0490000000-e55ee1724cb125a12857	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyldymron 20V, Negative-QTOF	splash10-0aor-1960000000-b604cac0e3d8dfe40ec0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyldymron 40V, Negative-QTOF	splash10-052f-9600000000-033ecf8b6cd777f69ca5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyldymron 10V, Positive-QTOF	splash10-014i-0910000000-9af2823a46ba1a1a4edc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyldymron 20V, Positive-QTOF	splash10-0aor-0900000000-217a3c749058e5a4e963	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyldymron 40V, Positive-QTOF	splash10-0aor-1900000000-eb3a0170cb5262d823cd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyldymron 10V, Negative-QTOF	splash10-014i-0290000000-45e46bb2b414f9c8e032	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyldymron 20V, Negative-QTOF	splash10-0006-9310000000-1d9c9837853c035014d0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyldymron 40V, Negative-QTOF	splash10-054o-9410000000-68023a328628d60c9c1f	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

Not Available

KEGG Compound ID

C18792

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92326

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 Methyldymron (HMDB0254629)

MOL for HMDB0254629 (Methyldymron)

3D MOL for HMDB0254629 (Methyldymron)

3D SDF for HMDB0254629 (Methyldymron)

3D-SDF for HMDB0254629 (Methyldymron)

PDB for HMDB0254629 (Methyldymron)

3D PDB for HMDB0254629 (Methyldymron)

SMILES for HMDB0254629 (Methyldymron)

INCHI for HMDB0254629 (Methyldymron)

Structure for HMDB0254629 (Methyldymron)

3D Structure for HMDB0254629 (Methyldymron)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra