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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:13:01 UTC

Update Date

2021-09-26 22:53:22 UTC

HMDB ID

HMDB0245113

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Phenylethylmalonamide

Description

Phenylethylmalonamide, also known as PEMA or ethylphenylmalonamide, belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids. Phenylethylmalonamide is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a small amount of articles have been published on Phenylethylmalonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phenylethylmalonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phenylethylmalonamide 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

HMDB0245113
     RDKit          3D
Phenylethylmalonamide
 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.3544   -2.1672    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524   -0.8889   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040    0.2569   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635    0.4928    1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345    0.4373    2.2382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    0.7525    1.3861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610    1.4834   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553    1.4455   -1.8912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105    2.7141   -0.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534    0.0405   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474    0.7180   -0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164    0.5605   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   -0.3042   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627   -1.0091    0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724   -0.8229    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -2.0454    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893   -2.6991   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -2.8540   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249   -0.5865   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167   -1.0647   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    0.5908    3.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425    0.2003    2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905    2.3053   -2.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230    3.4561   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852    1.4056   -1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027    1.1258   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -0.4677   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520   -1.6902    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8268   -1.3856    1.4985 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  2  3
  4  6  1  0
  3  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
  5 21  1  0
  6 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

  Mrv1652306031607152D          

 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
    0.7145    2.8875    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
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    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
   -0.5230    2.7770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.7770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.3480    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
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245113

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
JFZHPFOXAAIUMB-UHFFFAOYSA-N

> <FORMULA>
C11H14N2O2

> <MOLECULAR_WEIGHT>
206.245

> <EXACT_MASS>
206.105527699

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.486670211145025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-2-phenylpropanediimidic acid

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
-2.918273233639168

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-1.657217872508114

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.16934350836707

> <JCHEM_PKA_STRONGEST_BASIC>
13.452194438937669

> <JCHEM_POLAR_SURFACE_AREA>
88.16000000000001

> <JCHEM_REFRACTIVITY>
78.27690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylethylmalondiamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245113
     RDKit          3D
Phenylethylmalonamide
 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.3544   -2.1672    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524   -0.8889   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040    0.2569   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635    0.4928    1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345    0.4373    2.2382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    0.7525    1.3861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610    1.4834   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553    1.4455   -1.8912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105    2.7141   -0.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534    0.0405   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474    0.7180   -0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164    0.5605   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   -0.3042   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627   -1.0091    0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724   -0.8229    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -2.0454    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893   -2.6991   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -2.8540   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249   -0.5865   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167   -1.0647   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    0.5908    3.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425    0.2003    2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905    2.3053   -2.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230    3.4561   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852    1.4056   -1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027    1.1258   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -0.4677   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520   -1.6902    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8268   -1.3856    1.4985 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  2  3
  4  6  1  0
  3  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
  5 21  1  0
  6 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                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   5.390   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      -0.206   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.874   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.976   5.184   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       3.644   5.184   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      -0.976   2.516   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       3.644   2.516   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   11                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    8                                                       
CONECT    8    6    7   11                                                  
CONECT    9   11   12   14                                                  
CONECT   10   11   13   15                                                  
CONECT   11    2    8    9   10                                             
CONECT   12    9                                                            
CONECT   13   10                                                            
CONECT   14    9                                                            
CONECT   15   10                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0245113
HETATM    1  C1  UNL     1      -1.354  -2.167   0.020  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.452  -0.889  -0.740  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.704   0.257  -0.101  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.263   0.493   1.257  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.434   0.437   2.238  1.00  0.00           N  
HETATM    6  O1  UNL     1      -2.607   0.753   1.386  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.061   1.483  -0.888  1.00  0.00           C  
HETATM    8  N2  UNL     1      -1.855   1.446  -1.891  1.00  0.00           N  
HETATM    9  O2  UNL     1      -0.511   2.714  -0.519  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.753   0.040  -0.087  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.547   0.718  -0.985  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.916   0.561  -1.039  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.508  -0.304  -0.164  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.763  -1.009   0.757  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.372  -0.823   0.782  1.00  0.00           C  
HETATM   16  H1  UNL     1      -1.589  -2.045   1.099  1.00  0.00           H  
HETATM   17  H2  UNL     1      -0.389  -2.699  -0.144  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.144  -2.854  -0.380  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.525  -0.586  -0.783  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.117  -1.065  -1.778  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.759   0.591   3.196  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.143   0.200   2.065  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.091   2.305  -2.424  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.123   3.456  -0.195  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.085   1.406  -1.683  1.00  0.00           H  
HETATM   26  H11 UNL     1       3.503   1.126  -1.776  1.00  0.00           H  
HETATM   27  H12 UNL     1       4.594  -0.468  -0.163  1.00  0.00           H  
HETATM   28  H13 UNL     1       3.252  -1.690   1.442  1.00  0.00           H  
HETATM   29  H14 UNL     1       0.827  -1.386   1.499  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4    7   10
CONECT    4    5    5    6
CONECT    5   21
CONECT    6   22
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

HMDB0245113
     RDKit          3D
Phenylethylmalonamide
 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.3544   -2.1672    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524   -0.8889   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040    0.2569   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635    0.4928    1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345    0.4373    2.2382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    0.7525    1.3861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610    1.4834   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553    1.4455   -1.8912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105    2.7141   -0.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534    0.0405   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474    0.7180   -0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164    0.5605   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   -0.3042   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627   -1.0091    0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724   -0.8229    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -2.0454    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893   -2.6991   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -2.8540   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249   -0.5865   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167   -1.0647   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    0.5908    3.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425    0.2003    2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905    2.3053   -2.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230    3.4561   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852    1.4056   -1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027    1.1258   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -0.4677   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520   -1.6902    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8268   -1.3856    1.4985 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  2  3
  4  6  1  0
  3  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
  5 21  1  0
  6 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 NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Phenyl-2-ethylmalondiamide	Kegg
PEMA	Kegg
Phenylethylmalondiamide	HMDB
2 Ethyl 2 phenylmalonamide	HMDB
Ethylphenylmalonamide	HMDB
2-Ethyl-2-phenylmalonamide	HMDB
Phenylethylmalonamide	MeSH

Chemical Formula

C₁₁H₁₄N₂O₂

Average Molecular Weight

206.245

Monoisotopic Molecular Weight

206.105527699

IUPAC Name

2-ethyl-2-phenylpropanediimidic acid

Traditional Name

phenylethylmalondiamide

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

JFZHPFOXAAIUMB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylacetamides

Direct Parent

Phenylacetamides

Alternative Parents

Substituents

Phenylacetamide
Phenylpropane
Fatty amide
Fatty acyl
Carboxamide group
Primary carboxylic acid amide
Carboxylic acid derivative
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

amine (CHEBI:8097 )

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	0.84	ALOGPS
logP	-2.9	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-3.2	ChemAxon
pKa (Strongest Basic)	13.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	88.16 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	78.28 m³·mol⁻¹	ChemAxon
Polarizability	21.49 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	148.318	30932474
DeepCCS	[M-H]-	145.922	30932474
DeepCCS	[M-2H]-	178.951	30932474
DeepCCS	[M+Na]+	154.339	30932474
AllCCS	[M+H]+	146.2	32859911
AllCCS	[M+H-H2O]+	142.1	32859911
AllCCS	[M+NH4]+	149.9	32859911
AllCCS	[M+Na]+	151.0	32859911
AllCCS	[M-H]-	146.0	32859911
AllCCS	[M+Na-2H]-	146.5	32859911
AllCCS	[M+HCOO]-	147.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phenylethylmalonamide	CCC(C(O)=N)(C(O)=N)C1=CC=CC=C1	3038.4	Standard polar	33892256
Phenylethylmalonamide	CCC(C(O)=N)(C(O)=N)C1=CC=CC=C1	1978.9	Standard non polar	33892256
Phenylethylmalonamide	CCC(C(O)=N)(C(O)=N)C1=CC=CC=C1	1961.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phenylethylmalonamide,3TMS,isomer #1	CCC(C(=N)O[Si](C)(C)C)(C(=N[Si](C)(C)C)O[Si](C)(C)C)C1=CC=CC=C1	1867.2	Semi standard non polar	33892256
Phenylethylmalonamide,3TMS,isomer #1	CCC(C(=N)O[Si](C)(C)C)(C(=N[Si](C)(C)C)O[Si](C)(C)C)C1=CC=CC=C1	1927.1	Standard non polar	33892256
Phenylethylmalonamide,3TMS,isomer #1	CCC(C(=N)O[Si](C)(C)C)(C(=N[Si](C)(C)C)O[Si](C)(C)C)C1=CC=CC=C1	2317.7	Standard polar	33892256
Phenylethylmalonamide,3TMS,isomer #2	CCC(C(O)=N[Si](C)(C)C)(C(=N[Si](C)(C)C)O[Si](C)(C)C)C1=CC=CC=C1	1861.4	Semi standard non polar	33892256
Phenylethylmalonamide,3TMS,isomer #2	CCC(C(O)=N[Si](C)(C)C)(C(=N[Si](C)(C)C)O[Si](C)(C)C)C1=CC=CC=C1	1784.7	Standard non polar	33892256
Phenylethylmalonamide,3TMS,isomer #2	CCC(C(O)=N[Si](C)(C)C)(C(=N[Si](C)(C)C)O[Si](C)(C)C)C1=CC=CC=C1	2417.8	Standard polar	33892256
Phenylethylmalonamide,4TMS,isomer #1	CCC(C(=N[Si](C)(C)C)O[Si](C)(C)C)(C(=N[Si](C)(C)C)O[Si](C)(C)C)C1=CC=CC=C1	1872.5	Semi standard non polar	33892256
Phenylethylmalonamide,4TMS,isomer #1	CCC(C(=N[Si](C)(C)C)O[Si](C)(C)C)(C(=N[Si](C)(C)C)O[Si](C)(C)C)C1=CC=CC=C1	1816.3	Standard non polar	33892256
Phenylethylmalonamide,4TMS,isomer #1	CCC(C(=N[Si](C)(C)C)O[Si](C)(C)C)(C(=N[Si](C)(C)C)O[Si](C)(C)C)C1=CC=CC=C1	2154.7	Standard polar	33892256
Phenylethylmalonamide,3TBDMS,isomer #1	CCC(C(=N)O[Si](C)(C)C(C)(C)C)(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2522.6	Semi standard non polar	33892256
Phenylethylmalonamide,3TBDMS,isomer #1	CCC(C(=N)O[Si](C)(C)C(C)(C)C)(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2484.8	Standard non polar	33892256
Phenylethylmalonamide,3TBDMS,isomer #1	CCC(C(=N)O[Si](C)(C)C(C)(C)C)(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2608.2	Standard polar	33892256
Phenylethylmalonamide,3TBDMS,isomer #2	CCC(C(O)=N[Si](C)(C)C(C)(C)C)(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2505.6	Semi standard non polar	33892256
Phenylethylmalonamide,3TBDMS,isomer #2	CCC(C(O)=N[Si](C)(C)C(C)(C)C)(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2322.6	Standard non polar	33892256
Phenylethylmalonamide,3TBDMS,isomer #2	CCC(C(O)=N[Si](C)(C)C(C)(C)C)(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2702.6	Standard polar	33892256
Phenylethylmalonamide,4TBDMS,isomer #1	CCC(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2681.1	Semi standard non polar	33892256
Phenylethylmalonamide,4TBDMS,isomer #1	CCC(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2480.6	Standard non polar	33892256
Phenylethylmalonamide,4TBDMS,isomer #1	CCC(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2569.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phenylethylmalonamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-5900000000-a01437a83881a8d80b54	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenylethylmalonamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenylethylmalonamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenylethylmalonamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenylethylmalonamide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenylethylmalonamide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenylethylmalonamide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenylethylmalonamide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenylethylmalonamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenylethylmalonamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenylethylmalonamide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenylethylmalonamide GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenylethylmalonamide GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenylethylmalonamide GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phenylethylmalonamide 50V, Positive-QTOF	splash10-014i-0900000000-ae87bb377427504d2b4c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phenylethylmalonamide 20V, Positive-QTOF	splash10-03di-0900000000-804dffa6e513c805401e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phenylethylmalonamide 10V, Positive-QTOF	splash10-08fr-0950000000-e9ab96dfd4641f17db56	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phenylethylmalonamide 30V, Positive-QTOF	splash10-02u0-0900000000-2a0ede635d9c68558401	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phenylethylmalonamide 40V, Positive-QTOF	splash10-014i-0900000000-f92b6acef869a013bee2	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylethylmalonamide 10V, Positive-QTOF	splash10-0a4i-0490000000-84be09186f7fc9ba19c0	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylethylmalonamide 20V, Positive-QTOF	splash10-01vo-0910000000-349ae4b2d7fb3196357d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylethylmalonamide 40V, Positive-QTOF	splash10-0096-6900000000-cb0bf0654311d11a4e14	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylethylmalonamide 10V, Negative-QTOF	splash10-0bt9-0980000000-577e0a49d1886d717de1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylethylmalonamide 20V, Negative-QTOF	splash10-03di-0910000000-568bb75680838acd148a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylethylmalonamide 40V, Negative-QTOF	splash10-001l-9800000000-9c77ccedd4c7e9d29f4d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylethylmalonamide 10V, Positive-QTOF	splash10-0a4i-0290000000-ea2135684441d0cbb203	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylethylmalonamide 20V, Positive-QTOF	splash10-056u-9750000000-4c0495a4c1a2f6130024	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylethylmalonamide 40V, Positive-QTOF	splash10-014i-4900000000-7794f1b596a5d0680c53	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylethylmalonamide 10V, Negative-QTOF	splash10-0a4i-1290000000-adad22e539c86566257d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylethylmalonamide 20V, Negative-QTOF	splash10-0006-9100000000-82b4a8e3cbbaea419bda	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylethylmalonamide 40V, Negative-QTOF	splash10-0006-9100000000-81fec1fedd80acb399e7	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

22078

KEGG Compound ID

C07499

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Phenylethylmalonamide

METLIN ID

Not Available

PubChem Compound

23611

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 Phenylethylmalonamide (HMDB0245113)

MOL for HMDB0245113 (Phenylethylmalonamide)

3D MOL for HMDB0245113 (Phenylethylmalonamide)

3D SDF for HMDB0245113 (Phenylethylmalonamide)

3D-SDF for HMDB0245113 (Phenylethylmalonamide)

PDB for HMDB0245113 (Phenylethylmalonamide)

3D PDB for HMDB0245113 (Phenylethylmalonamide)

SMILES for HMDB0245113 (Phenylethylmalonamide)

INCHI for HMDB0245113 (Phenylethylmalonamide)

Structure for HMDB0245113 (Phenylethylmalonamide)

3D Structure for HMDB0245113 (Phenylethylmalonamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra