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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:53 UTC

Update Date

2023-02-21 17:19:40 UTC

HMDB ID

HMDB0030762

Secondary Accession Numbers

HMDB30762

Metabolite Identification

Common Name

Ethyl trans-p-methoxycinnamate

Description

Ethyl trans-p-methoxycinnamate, also known as ethyl p-methoxycinnamic acid or p-methoxycinnamate ethyl ester, belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. Based on a literature review a significant number of articles have been published on Ethyl trans-p-methoxycinnamate.

Structure

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

HMDB0030762
     RDKit          3D
Ethyl trans-p-methoxycinnamate
 29 29  0  0  0  0  0  0  0  0999 V2000
    5.5097    0.2256   -0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184    1.0562    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    0.7109    0.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679   -0.5244    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6672   -1.4401    0.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254   -0.8392    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5684    0.1017    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590   -0.1434    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990    0.9257   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484    0.7003   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200   -0.5080    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864   -0.7415    0.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8341    0.3390   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767   -1.5480    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161   -1.3649    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -0.1014   -1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3425    0.8372   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9212   -0.6452   -0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558    2.1154   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020    0.9915    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099   -1.8103    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638    1.0736   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609    1.8775   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7216    1.5031   -0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4605    0.7367   -1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8925    0.0494   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6768    1.1485    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704   -2.5124    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8154   -2.2135    0.7210 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  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
 10 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
M  END


  Mrv0541 05061305292D          

 15 15  0  0  0  0            999 V2000
   -1.4289   -4.1250    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   -3.7125    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
    0.7145   -1.2375    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
    0.0000   -1.6500    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
    0.7145    1.2375    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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14  2  1  0  0  0  0
 14 11  1  0  0  0  0
 15  3  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030762

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O3/c1-3-15-12(13)9-6-10-4-7-11(14-2)8-5-10/h4-9H,3H2,1-2H3/b9-6+

> <INCHI_KEY>
DHNGCHLFKUPGPX-RMKNXTFCSA-N

> <FORMULA>
C12H14O3

> <MOLECULAR_WEIGHT>
206.2378

> <EXACT_MASS>
206.094294314

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.787208191217502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (2E)-3-(4-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.7144503383333336

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.819468632727126

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
59.040800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl p-methoxycinnamate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030762
     RDKit          3D
Ethyl trans-p-methoxycinnamate
 29 29  0  0  0  0  0  0  0  0999 V2000
    5.5097    0.2256   -0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184    1.0562    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    0.7109    0.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679   -0.5244    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6672   -1.4401    0.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254   -0.8392    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5684    0.1017    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590   -0.1434    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990    0.9257   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484    0.7003   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200   -0.5080    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864   -0.7415    0.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8341    0.3390   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767   -1.5480    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161   -1.3649    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -0.1014   -1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3425    0.8372   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9212   -0.6452   -0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558    2.1154   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020    0.9915    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099   -1.8103    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638    1.0736   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609    1.8775   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7216    1.5031   -0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4605    0.7367   -1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8925    0.0494   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6768    1.1485    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704   -2.5124    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8154   -2.2135    0.7210 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  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
 10 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667  -7.700   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  -6.930   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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   14                                                            
CONECT    3    1   15                                                       
CONECT    4    7   10                                                       
CONECT    5    8   10                                                       
CONECT    6    9   10                                                       
CONECT    7    4   11                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    4    5    6                                                  
CONECT   11    7    8   14                                                  
CONECT   12    9   13   15                                                  
CONECT   13   12                                                            
CONECT   14    2   11                                                       
CONECT   15    3   12                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0030762
HETATM    1  C1  UNL     1       5.510   0.226  -0.901  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.718   1.056   0.068  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.344   0.711   0.096  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.868  -0.524   0.426  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.667  -1.440   0.730  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.425  -0.839   0.442  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.568   0.102   0.128  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.859  -0.143   0.125  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.699   0.926  -0.226  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.048   0.700  -0.230  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.620  -0.508   0.087  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.986  -0.742   0.084  1.00  0.00           O  
HETATM   13  C10 UNL     1      -5.834   0.339  -0.270  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.777  -1.548   0.429  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.416  -1.365   0.446  1.00  0.00           C  
HETATM   16  H1  UNL     1       4.842  -0.101  -1.713  1.00  0.00           H  
HETATM   17  H2  UNL     1       6.342   0.837  -1.315  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.921  -0.645  -0.360  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.756   2.115  -0.312  1.00  0.00           H  
HETATM   20  H5  UNL     1       5.202   0.991   1.053  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.110  -1.810   0.704  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.964   1.074  -0.131  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.261   1.878  -0.476  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.722   1.503  -0.495  1.00  0.00           H  
HETATM   25  H10 UNL     1      -5.460   0.737  -1.244  1.00  0.00           H  
HETATM   26  H11 UNL     1      -6.892   0.049  -0.328  1.00  0.00           H  
HETATM   27  H12 UNL     1      -5.677   1.148   0.469  1.00  0.00           H  
HETATM   28  H13 UNL     1      -3.170  -2.512   0.685  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.815  -2.213   0.721  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   21
CONECT    7    8   22
CONECT    8    9    9   15
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   11   12   14
CONECT   12   13
CONECT   13   25   26   27
CONECT   14   15   15   28
CONECT   15   29
END

HMDB0030762
     RDKit          3D
Ethyl trans-p-methoxycinnamate
 29 29  0  0  0  0  0  0  0  0999 V2000
    5.5097    0.2256   -0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184    1.0562    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    0.7109    0.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679   -0.5244    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6672   -1.4401    0.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254   -0.8392    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5684    0.1017    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590   -0.1434    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990    0.9257   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484    0.7003   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200   -0.5080    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864   -0.7415    0.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8341    0.3390   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767   -1.5480    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161   -1.3649    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -0.1014   -1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3425    0.8372   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9212   -0.6452   -0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558    2.1154   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020    0.9915    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099   -1.8103    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638    1.0736   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609    1.8775   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7216    1.5031   -0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4605    0.7367   -1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8925    0.0494   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6768    1.1485    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704   -2.5124    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8154   -2.2135    0.7210 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  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
 10 24  1  0
 13 25  1  0
 13 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
Ethyl p-methoxycinnamate	Kegg
Ethyl p-methoxycinnamic acid	Generator
Ethyl trans-p-methoxycinnamic acid	Generator
p-Methoxycinnamate ethyl ester	HMDB
(e)-Ethyl-p-methoxycinnamate	HMDB
Ethyl (2E)-3-(4-methoxyphenyl)-2-propenoate	HMDB
Octinoxate	HMDB
Ethyl 4-methoxycinnamate	HMDB

Chemical Formula

C₁₂H₁₄O₃

Average Molecular Weight

206.2378

Monoisotopic Molecular Weight

206.094294314

IUPAC Name

ethyl (2E)-3-(4-methoxyphenyl)prop-2-enoate

Traditional Name

ethyl p-methoxycinnamate

CAS Registry Number

24393-56-4

SMILES

CCOC(=O)\C=C\C1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C12H14O3/c1-3-15-12(13)9-6-10-4-7-11(14-2)8-5-10/h4-9H,3H2,1-2H3/b9-6+

InChI Key

DHNGCHLFKUPGPX-RMKNXTFCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid esters

Direct Parent

Cinnamic acid esters

Alternative Parents

Substituents

Cinnamic acid ester
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Alkyl aryl ether
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

cinnamate ester (CHEBI:29015 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030762)
Cell membrane (HMDB: HMDB0030762)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030762)

Source

Exogenous

Exogenous (HMDB: HMDB0030762)

Food

Food (HMDB: HMDB0030762)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Endogenous (HMDB: HMDB0030762)

Plant

Plant (HMDB: HMDB0030762)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	49 - 50 °C	Not Available
Boiling Point	325.00 to 326.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	128.1 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.020 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.083 g/L	ALOGPS
logP	3.07	ALOGPS
logP	2.71	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	59.04 m³·mol⁻¹	ChemAxon
Polarizability	22.79 Å³	ChemAxon
Number of Rings	1	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
DarkChem	[M+H]+	150.367	31661259
DarkChem	[M-H]-	150.832	31661259
DeepCCS	[M+H]+	147.184	30932474
DeepCCS	[M-H]-	144.826	30932474
DeepCCS	[M-2H]-	178.255	30932474
DeepCCS	[M+Na]+	153.277	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]-	149.7	32859911
AllCCS	[M+Na-2H]-	150.2	32859911
AllCCS	[M+HCOO]-	150.9	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.	7.56 minutes	32390414
Predicted by Siyang on May 30, 2022	15.1574 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.25 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2300.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	490.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	190.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	286.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	225.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	620.2 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	648.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	109.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1359.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	482.4 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	1316.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	394.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	419.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	404.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	461.8 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	11.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl trans-p-methoxycinnamate	CCOC(=O)\C=C\C1=CC=C(OC)C=C1	2661.3	Standard polar	33892256
Ethyl trans-p-methoxycinnamate	CCOC(=O)\C=C\C1=CC=C(OC)C=C1	1676.7	Standard non polar	33892256
Ethyl trans-p-methoxycinnamate	CCOC(=O)\C=C\C1=CC=C(OC)C=C1	1798.0	Semi standard non polar	33892256

Spectra

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281783

PDB ID

Not Available

ChEBI ID

259672

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1434261

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 Ethyl trans-p-methoxycinnamate (HMDB0030762)

MOL for HMDB0030762 (Ethyl trans-p-methoxycinnamate)

3D MOL for HMDB0030762 (Ethyl trans-p-methoxycinnamate)

3D SDF for HMDB0030762 (Ethyl trans-p-methoxycinnamate)

3D-SDF for HMDB0030762 (Ethyl trans-p-methoxycinnamate)

PDB for HMDB0030762 (Ethyl trans-p-methoxycinnamate)

3D PDB for HMDB0030762 (Ethyl trans-p-methoxycinnamate)

SMILES for HMDB0030762 (Ethyl trans-p-methoxycinnamate)

INCHI for HMDB0030762 (Ethyl trans-p-methoxycinnamate)

Structure for HMDB0030762 (Ethyl trans-p-methoxycinnamate)

3D Structure for HMDB0030762 (Ethyl trans-p-methoxycinnamate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized