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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:09:35 UTC

Update Date

2022-03-07 02:56:17 UTC

HMDB ID

HMDB0039632

Secondary Accession Numbers

HMDB39632

Metabolite Identification

Common Name

N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide

Description

N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide belongs to the class of organic compounds known as cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid. N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide has been detected, but not quantified in, fruits. This could make N-[2-methoxy-2-(4-methoxyphenyl)ethyl]cinnamide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide.

Structure

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

HMDB0039632
     RDKit          3D
N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide
 44 45  0  0  0  0  0  0  0  0999 V2000
   -7.7518   -0.0884   -1.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0464   -0.7312   -0.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6955   -0.5526   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0379   -1.2116    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984   -1.0286    0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536   -0.1673    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    0.0429    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670   -1.0525   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -0.7989   -0.1747 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052    0.2965   -0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230    1.1372   -1.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4909    2.2399    1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0001    1.1937   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241211482D          

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M  END
> <DATABASE_ID>
HMDB0039632

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(CNC(=O)\C=C\C1=CC=CC=C1)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO3/c1-22-17-11-9-16(10-12-17)18(23-2)14-20-19(21)13-8-15-6-4-3-5-7-15/h3-13,18H,14H2,1-2H3,(H,20,21)/b13-8+

> <INCHI_KEY>
PJIOBHFHQZPYOX-MDWZMJQESA-N

> <FORMULA>
C19H21NO3

> <MOLECULAR_WEIGHT>
311.3749

> <EXACT_MASS>
311.152143543

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.96624189948552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-[2-methoxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
3.132413125333333

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.586985451388404

> <JCHEM_PKA_STRONGEST_BASIC>
1.107965308943189

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
91.56830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[2-methoxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039632
     RDKit          3D
N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide
 44 45  0  0  0  0  0  0  0  0999 V2000
   -7.7518   -0.0884   -1.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0464   -0.7312   -0.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6955   -0.5526   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0379   -1.2116    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984   -1.0286    0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536   -0.1673    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    0.0429    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670   -1.0525   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -0.7989   -0.1747 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052    0.2965   -0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230    1.1372   -1.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391    0.5123   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1060   -0.0460    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7679    1.0255   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1276    1.1349   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8524    0.2023    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1858   -0.8772    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8317   -0.9719    0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242    0.1968    1.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692    1.4296    2.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5885    0.5030   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9323    0.3066   -1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8309   -0.0126   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0001    1.1937   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22 43  1  0
 23 44  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.002  -0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.002  -1.925   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.668  -2.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.334  -1.925   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.334  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.668   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.001   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.001   1.925   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       0.667   0.385   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.001  -0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.334   0.385   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.001  -1.925   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.668  -0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.002   0.385   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.335  -0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.669   0.385   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.669   1.925   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.335   2.695   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.002   1.925   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -7.335  -2.695   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -8.669  -1.925   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.334   2.695   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7   10                                                       
CONECT    9    7   23                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11   14                                                       
CONECT   13   11                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21    2   22                                                       
CONECT   22   21                                                            
CONECT   23    9                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0039632
HETATM    1  C1  UNL     1      -7.752  -0.088  -1.706  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.046  -0.731  -0.695  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.696  -0.553  -0.442  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.038  -1.212   0.572  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.698  -1.029   0.816  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.954  -0.167   0.045  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.488   0.043   0.298  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.667  -1.053  -0.295  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.756  -0.799  -0.175  1.00  0.00           N  
HETATM   10  C8  UNL     1       1.405   0.296  -0.739  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.723   1.137  -1.407  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.839   0.512  -0.591  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.662  -0.270   0.068  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.106  -0.046   0.213  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.768   1.026  -0.334  1.00  0.00           C  
HETATM   16  C13 UNL     1       7.128   1.135  -0.133  1.00  0.00           C  
HETATM   17  C14 UNL     1       7.852   0.202   0.602  1.00  0.00           C  
HETATM   18  C15 UNL     1       7.186  -0.877   1.152  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.832  -0.972   0.943  1.00  0.00           C  
HETATM   20  O3  UNL     1      -1.224   0.197   1.637  1.00  0.00           O  
HETATM   21  C17 UNL     1      -0.769   1.430   2.019  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.588   0.503  -0.974  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.932   0.307  -1.204  1.00  0.00           C  
HETATM   24  H1  UNL     1      -8.831  -0.013  -1.381  1.00  0.00           H  
HETATM   25  H2  UNL     1      -7.800  -0.733  -2.629  1.00  0.00           H  
HETATM   26  H3  UNL     1      -7.424   0.936  -1.931  1.00  0.00           H  
HETATM   27  H4  UNL     1      -5.658  -1.892   1.171  1.00  0.00           H  
HETATM   28  H5  UNL     1      -3.221  -1.565   1.622  1.00  0.00           H  
HETATM   29  H6  UNL     1      -1.241   1.005  -0.190  1.00  0.00           H  
HETATM   30  H7  UNL     1      -0.855  -1.093  -1.410  1.00  0.00           H  
HETATM   31  H8  UNL     1      -0.945  -2.056   0.069  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.301  -1.506   0.380  1.00  0.00           H  
HETATM   33  H10 UNL     1       3.313   1.397  -1.056  1.00  0.00           H  
HETATM   34  H11 UNL     1       3.244  -1.148   0.541  1.00  0.00           H  
HETATM   35  H12 UNL     1       5.236   1.760  -0.904  1.00  0.00           H  
HETATM   36  H13 UNL     1       7.707   1.958  -0.538  1.00  0.00           H  
HETATM   37  H14 UNL     1       8.925   0.294   0.757  1.00  0.00           H  
HETATM   38  H15 UNL     1       7.756  -1.599   1.723  1.00  0.00           H  
HETATM   39  H16 UNL     1       5.333  -1.839   1.393  1.00  0.00           H  
HETATM   40  H17 UNL     1      -1.491   2.240   1.784  1.00  0.00           H  
HETATM   41  H18 UNL     1      -0.523   1.516   3.081  1.00  0.00           H  
HETATM   42  H19 UNL     1       0.157   1.667   1.461  1.00  0.00           H  
HETATM   43  H20 UNL     1      -3.000   1.194  -1.596  1.00  0.00           H  
HETATM   44  H21 UNL     1      -5.387   0.858  -2.020  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4   23
CONECT    4    5   27
CONECT    5    6    6   28
CONECT    6    7   22
CONECT    7    8   20   29
CONECT    8    9   30   31
CONECT    9   10   32
CONECT   10   11   11   12
CONECT   12   13   13   33
CONECT   13   14   34
CONECT   14   15   15   19
CONECT   15   16   35
CONECT   16   17   17   36
CONECT   17   18   37
CONECT   18   19   19   38
CONECT   19   39
CONECT   20   21
CONECT   21   40   41   42
CONECT   22   23   23   43
CONECT   23   44
END

HMDB0039632
     RDKit          3D
N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide
 44 45  0  0  0  0  0  0  0  0999 V2000
   -7.7518   -0.0884   -1.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0464   -0.7312   -0.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6955   -0.5526   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0379   -1.2116    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984   -1.0286    0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536   -0.1673    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    0.0429    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670   -1.0525   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -0.7989   -0.1747 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052    0.2965   -0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230    1.1372   -1.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391    0.5123   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624   -0.2701    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060   -0.0460    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7679    1.0255   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1276    1.1349   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8524    0.2023    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1858   -0.8772    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8317   -0.9719    0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242    0.1968    1.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692    1.4296    2.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5885    0.5030   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9323    0.3066   -1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8309   -0.0126   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7998   -0.7327   -2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4239    0.9359   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6580   -1.8919    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205   -1.5653    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408    1.0052   -0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -1.0932   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447   -2.0556    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -1.5064    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131    1.3967   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435   -1.1477    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363    1.7601   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7067    1.9578   -0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9254    0.2939    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7561   -1.5994    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3325   -1.8395    1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909    2.2399    1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234    1.5162    3.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567    1.6667    1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001    1.1937   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3873    0.8580   -2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  7 20  1  0
 20 21  1  0
  6 22  1  0
 22 23  2  0
 23  3  1  0
 19 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 21 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Aegle marmelos alkaloid D	HMDB
(2E)-N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enimidate	Generator

Chemical Formula

C₁₉H₂₁NO₃

Average Molecular Weight

311.3749

Monoisotopic Molecular Weight

311.152143543

IUPAC Name

(2E)-N-[2-methoxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide

Traditional Name

(2E)-N-[2-methoxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide

CAS Registry Number

70546-93-9

SMILES

COC(CNC(=O)\C=C\C1=CC=CC=C1)C1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C19H21NO3/c1-22-17-11-9-16(10-12-17)18(23-2)14-20-19(21)13-8-15-6-4-3-5-7-15/h3-13,18H,14H2,1-2H3,(H,20,21)/b13-8+

InChI Key

PJIOBHFHQZPYOX-MDWZMJQESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid amides

Direct Parent

Cinnamic acid amides

Alternative Parents

Substituents

Cinnamic acid amide
Benzylether
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Dialkyl ether
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039632)
Cell membrane (HMDB: HMDB0039632)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039632)

Source

Exogenous

Exogenous (HMDB: HMDB0039632)

Food

Food (HMDB: HMDB0039632)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0039632)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039632)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	135 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	49.24 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0032 g/L	ALOGPS
logP	2.92	ALOGPS
logP	3.13	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	15.59	ChemAxon
pKa (Strongest Basic)	1.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.56 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	91.57 m³·mol⁻¹	ChemAxon
Polarizability	34.97 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	178.038	30932474
DeepCCS	[M-H]-	175.679	30932474
DeepCCS	[M-2H]-	208.709	30932474
DeepCCS	[M+Na]+	184.131	30932474
AllCCS	[M+H]+	177.4	32859911
AllCCS	[M+H-H2O]+	174.0	32859911
AllCCS	[M+NH4]+	180.6	32859911
AllCCS	[M+Na]+	181.5	32859911
AllCCS	[M-H]-	179.7	32859911
AllCCS	[M+Na-2H]-	179.7	32859911
AllCCS	[M+HCOO]-	179.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.86 minutes	32390414
Predicted by Siyang on May 30, 2022	15.6991 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.19 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2696.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	409.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	210.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	210.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	172.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	634.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	677.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	92.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1507.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	549.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1486.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	399.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	421.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	289.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	277.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide	COC(CNC(=O)\C=C\C1=CC=CC=C1)C1=CC=C(OC)C=C1	3899.4	Standard polar	33892256
N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide	COC(CNC(=O)\C=C\C1=CC=CC=C1)C1=CC=C(OC)C=C1	2550.3	Standard non polar	33892256
N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide	COC(CNC(=O)\C=C\C1=CC=CC=C1)C1=CC=C(OC)C=C1	2804.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide,1TMS,isomer #1	COC1=CC=C(C(CN(C(=O)/C=C/C2=CC=CC=C2)[Si](C)(C)C)OC)C=C1	2763.2	Semi standard non polar	33892256
N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide,1TMS,isomer #1	COC1=CC=C(C(CN(C(=O)/C=C/C2=CC=CC=C2)[Si](C)(C)C)OC)C=C1	2458.3	Standard non polar	33892256
N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide,1TBDMS,isomer #1	COC1=CC=C(C(CN(C(=O)/C=C/C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)OC)C=C1	2978.9	Semi standard non polar	33892256
N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide,1TBDMS,isomer #1	COC1=CC=C(C(CN(C(=O)/C=C/C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)OC)C=C1	2663.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ul0-2910000000-bcce5d654ed174cc1073	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide 10V, Positive-QTOF	splash10-01q9-0913000000-81a211a68be18575fd30	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide 20V, Positive-QTOF	splash10-001i-0900000000-496fe12add15c5e5aa42	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide 40V, Positive-QTOF	splash10-0udj-0900000000-74811511199daed19a3f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide 10V, Negative-QTOF	splash10-03di-0319000000-0a25983dc17f2cb8734c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide 20V, Negative-QTOF	splash10-03dj-1932000000-9937992487af18372434	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide 40V, Negative-QTOF	splash10-0006-6900000000-9170f918ea08c43097e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide 10V, Positive-QTOF	splash10-001i-0922000000-0da663cdb4eec649bd73	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide 20V, Positive-QTOF	splash10-0ue9-0910000000-b7ec668fcbae165d29d2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide 40V, Positive-QTOF	splash10-0udi-0900000000-35ebc39b76956e5d9532	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide 10V, Negative-QTOF	splash10-03fr-0179000000-83a78426fa9c65120a3e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide 20V, Negative-QTOF	splash10-0w4m-3912000000-dd3ee6aeeeb028dbc8a7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide 40V, Negative-QTOF	splash10-0pdu-7913000000-6a31b1edc49b7b20895b	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB019260

KNApSAcK ID

Not Available

Chemspider ID

4581612

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5471458

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1878941

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide (HMDB0039632)

MOL for HMDB0039632 (N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide)

3D MOL for HMDB0039632 (N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide)

3D SDF for HMDB0039632 (N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide)

3D-SDF for HMDB0039632 (N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide)

PDB for HMDB0039632 (N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide)

3D PDB for HMDB0039632 (N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide)

SMILES for HMDB0039632 (N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide)

INCHI for HMDB0039632 (N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide)

Structure for HMDB0039632 (N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide)

3D Structure for HMDB0039632 (N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra