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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:50:12 UTC

Update Date

2021-09-26 23:12:02 UTC

HMDB ID

HMDB0256403

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pheneturide

Description

Pheneturide, also known as ethylphenacemide, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review very few articles have been published on Pheneturide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pheneturide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pheneturide 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

HMDB0256403
     RDKit          3D
Pheneturide
 29 29  0  0  0  0  0  0  0  0999 V2000
   -0.7585    2.8184    0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2629    1.9546   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063    0.5506    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -0.1601   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216   -0.2362   -1.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3889   -0.6695    0.3166 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827   -1.3306   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490   -2.5271   -0.1260 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -0.6310   -1.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9286   -0.2032    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5183   -0.3769   -0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052   -1.1105   -1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   -1.6677    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892   -1.4841    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300   -0.7647    1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    2.8462    1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292    3.8509    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679    2.4846    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205    2.0161   -1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2618    2.4128    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122    0.5788    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882    0.4180   -2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4881   -2.9662   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628    0.2496   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932    0.0419   -1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891   -1.2616   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2263   -2.2436   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668   -1.9300    2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1034   -0.6596    2.4244 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  3
  7  9  1  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  5 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
M  END


  Mrv1572004221603032D          

 15 15  0  0  0  0            999 V2000
    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   -0.4125    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
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  4  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256403

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15)

> <INCHI_KEY>
AJOQSQHYDOFIOX-UHFFFAOYSA-N

> <FORMULA>
C11H14N2O2

> <MOLECULAR_WEIGHT>
206.245

> <EXACT_MASS>
206.105527699

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.363793077618567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(C-hydroxycarbonimidoyl)imino]-2-phenylbutan-1-ol

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
2.126884463578725

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.712331160491926

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.387880507327797

> <JCHEM_PKA_STRONGEST_BASIC>
4.625090235606815

> <JCHEM_POLAR_SURFACE_AREA>
76.67

> <JCHEM_REFRACTIVITY>
68.06420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pheneturide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256403
     RDKit          3D
Pheneturide
 29 29  0  0  0  0  0  0  0  0999 V2000
   -0.7585    2.8184    0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2629    1.9546   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063    0.5506    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -0.1601   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216   -0.2362   -1.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3889   -0.6695    0.3166 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827   -1.3306   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490   -2.5271   -0.1260 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -0.6310   -1.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9286   -0.2032    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5183   -0.3769   -0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052   -1.1105   -1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   -1.6677    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892   -1.4841    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300   -0.7647    1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    2.8462    1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292    3.8509    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679    2.4846    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205    2.0161   -1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2618    2.4128    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122    0.5788    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882    0.4180   -2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4881   -2.9662   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628    0.2496   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932    0.0419   -1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891   -1.2616   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2263   -2.2436   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668   -1.9300    2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1034   -0.6596    2.4244 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  3
  7  9  1  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  5 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.335   6.160   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    9                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    8                                                       
CONECT    8    6    7    9                                                  
CONECT    9    2    8   10                                                  
CONECT   10    9   13   14                                                  
CONECT   11   12   13   15                                                  
CONECT   12   11                                                            
CONECT   13   10   11                                                       
CONECT   14   10                                                            
CONECT   15   11                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0256403
HETATM    1  C1  UNL     1      -0.759   2.818   0.662  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.263   1.955  -0.014  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.306   0.551   0.503  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.378  -0.160  -0.284  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.222  -0.236  -1.661  1.00  0.00           O  
HETATM    6  N1  UNL     1       2.389  -0.669   0.317  1.00  0.00           N  
HETATM    7  C5  UNL     1       3.383  -1.331  -0.428  1.00  0.00           C  
HETATM    8  N2  UNL     1       3.749  -2.527  -0.126  1.00  0.00           N  
HETATM    9  O2  UNL     1       3.947  -0.631  -1.501  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.929  -0.203   0.319  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.518  -0.377  -0.905  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.705  -1.111  -1.028  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.294  -1.668   0.091  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.689  -1.484   1.311  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.530  -0.765   1.414  1.00  0.00           C  
HETATM   16  H1  UNL     1      -0.570   2.846   1.757  1.00  0.00           H  
HETATM   17  H2  UNL     1      -0.629   3.851   0.259  1.00  0.00           H  
HETATM   18  H3  UNL     1      -1.768   2.485   0.400  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.121   2.016  -1.101  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.262   2.413   0.201  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.612   0.579   1.563  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.688   0.418  -2.286  1.00  0.00           H  
HETATM   23  H8  UNL     1       4.488  -2.966  -0.712  1.00  0.00           H  
HETATM   24  H9  UNL     1       4.363   0.250  -1.298  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.093   0.042  -1.811  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.189  -1.262  -1.980  1.00  0.00           H  
HETATM   27  H12 UNL     1      -4.226  -2.244  -0.010  1.00  0.00           H  
HETATM   28  H13 UNL     1      -3.167  -1.930   2.181  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.103  -0.660   2.424  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   10   21
CONECT    4    5    6    6
CONECT    5   22
CONECT    6    7
CONECT    7    8    8    9
CONECT    8   23
CONECT    9   24
CONECT   10   11   11   15
CONECT   11   12   25
CONECT   12   13   13   26
CONECT   13   14   27
CONECT   14   15   15   28
CONECT   15   29
END

HMDB0256403
     RDKit          3D
Pheneturide
 29 29  0  0  0  0  0  0  0  0999 V2000
   -0.7585    2.8184    0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2629    1.9546   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063    0.5506    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -0.1601   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216   -0.2362   -1.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3889   -0.6695    0.3166 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827   -1.3306   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490   -2.5271   -0.1260 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -0.6310   -1.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9286   -0.2032    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5183   -0.3769   -0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052   -1.1105   -1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   -1.6677    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892   -1.4841    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300   -0.7647    1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    2.8462    1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292    3.8509    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679    2.4846    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205    2.0161   -1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2618    2.4128    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122    0.5788    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882    0.4180   -2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4881   -2.9662   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628    0.2496   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932    0.0419   -1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891   -1.2616   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2263   -2.2436   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668   -1.9300    2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1034   -0.6596    2.4244 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  3
  7  9  1  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  5 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethylphenacemide	Kegg
(2-Phenylbutyryl)urea	MeSH
Ethylphenacemide, (+-)-isomer	MeSH
Ethylphenylacetylurea	MeSH
Phenylethylacetylurea	MeSH
Ethyl phenacemide	MeSH
Benuride	MeSH
Pheneturide	KEGG

Chemical Formula

C₁₁H₁₄N₂O₂

Average Molecular Weight

206.245

Monoisotopic Molecular Weight

206.105527699

IUPAC Name

1-[(C-hydroxycarbonimidoyl)imino]-2-phenylbutan-1-ol

Traditional Name

pheneturide

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C11H14N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15)

InChI Key

AJOQSQHYDOFIOX-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
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
Imine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

amine (CHEBI:31989 )

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	1.4	ALOGPS
logP	2.13	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.39	ChemAxon
pKa (Strongest Basic)	4.63	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	76.67 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	68.06 m³·mol⁻¹	ChemAxon
Polarizability	21.36 Å³	ChemAxon
Number of Rings	1	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]+	147.007	30932474
DeepCCS	[M-H]-	144.611	30932474
DeepCCS	[M-2H]-	178.185	30932474
DeepCCS	[M+Na]+	153.041	30932474
AllCCS	[M+H]+	146.5	32859911
AllCCS	[M+H-H2O]+	142.5	32859911
AllCCS	[M+NH4]+	150.2	32859911
AllCCS	[M+Na]+	151.3	32859911
AllCCS	[M-H]-	147.6	32859911
AllCCS	[M+Na-2H]-	148.2	32859911
AllCCS	[M+HCOO]-	149.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pheneturide	CCC(C(O)=NC(O)=N)C1=CC=CC=C1	2962.3	Standard polar	33892256
Pheneturide	CCC(C(O)=NC(O)=N)C1=CC=CC=C1	1791.5	Standard non polar	33892256
Pheneturide	CCC(C(O)=NC(O)=N)C1=CC=CC=C1	1819.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pheneturide,3TMS,isomer #1	CCC(C(=NC(=N[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C1=CC=CC=C1	1770.5	Semi standard non polar	33892256
Pheneturide,3TMS,isomer #1	CCC(C(=NC(=N[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C1=CC=CC=C1	1819.1	Standard non polar	33892256
Pheneturide,3TMS,isomer #1	CCC(C(=NC(=N[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C1=CC=CC=C1	2439.1	Standard polar	33892256
Pheneturide,3TBDMS,isomer #1	CCC(C(=NC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2413.7	Semi standard non polar	33892256
Pheneturide,3TBDMS,isomer #1	CCC(C(=NC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2321.3	Standard non polar	33892256
Pheneturide,3TBDMS,isomer #1	CCC(C(=NC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2696.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pheneturide GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-8900000000-bd84e695028ba21a99fd	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pheneturide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pheneturide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pheneturide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pheneturide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pheneturide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pheneturide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pheneturide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pheneturide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pheneturide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pheneturide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pheneturide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pheneturide GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pheneturide GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	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 - Pheneturide 10V, Positive-QTOF	splash10-0a4i-1890000000-0dbca231728b7abed1aa	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pheneturide 20V, Positive-QTOF	splash10-01ot-0900000000-0982841a79b19bc08899	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pheneturide 40V, Positive-QTOF	splash10-00kf-9600000000-9cf5a59547c82a938587	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pheneturide 10V, Negative-QTOF	splash10-06r6-9830000000-39cea8a7a6b8c50d2cc9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pheneturide 20V, Negative-QTOF	splash10-03dl-4910000000-4c55a938de7259912a9d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pheneturide 40V, Negative-QTOF	splash10-0006-9100000000-47869655de154fe3fcbc	2016-08-03	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

DB13362

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00014866

Chemspider ID

65046

KEGG Compound ID

C12590

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pheneturide

METLIN ID

Not Available

PubChem Compound

Not Available

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 Pheneturide (HMDB0256403)

MOL for HMDB0256403 (Pheneturide)

3D MOL for HMDB0256403 (Pheneturide)

3D SDF for HMDB0256403 (Pheneturide)

3D-SDF for HMDB0256403 (Pheneturide)

PDB for HMDB0256403 (Pheneturide)

3D PDB for HMDB0256403 (Pheneturide)

SMILES for HMDB0256403 (Pheneturide)

INCHI for HMDB0256403 (Pheneturide)

Structure for HMDB0256403 (Pheneturide)

3D Structure for HMDB0256403 (Pheneturide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra